Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11016. 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 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise2_endo_ts_b3lyp.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 -0.11586 -0.08021 0. C -1.89734 0.61922 -1.28411 C -1.89736 -0.78014 -1.28379 H -0.28223 -0.08009 1.08518 H -2.22472 1.33381 -2.01487 H -2.22485 -1.49497 -2.01428 H 0.9297 -0.08018 -0.33247 O -0.77052 -1.24457 -0.57191 O -0.7707 1.08394 -0.57216 C -3.12038 0.62435 1.12414 C -3.12 -0.78359 1.12471 C -3.51008 -1.43689 -0.03657 C -4.6007 -0.85214 -0.90203 C -4.60101 0.69042 -0.90277 C -3.51083 1.27649 -0.03766 H -2.6587 1.17022 1.94164 H -2.65808 -1.32855 1.94268 H -3.35547 -2.5103 -0.13816 H -4.53803 -1.23833 -1.93619 H -4.53833 1.07564 -1.9373 H -3.35674 2.34987 -0.1402 H -5.57472 1.05605 -0.5114 H -5.57417 -1.21778 -0.5101 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1419 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4079 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3557 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7153 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7127 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0657 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0665 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4973 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7576 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2172 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.8588 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5752 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 87.8303 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 101.9288 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7511 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2166 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.8647 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.576 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8426 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 101.9196 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1295 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1307 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0436 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.1464 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.889 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0433 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1472 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8888 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 97.5403 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 95.2402 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 98.1046 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.0051 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 120.1224 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.51 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8086 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 111.091 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 107.645 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.4163 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.2094 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3423 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.81 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.4159 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.209 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.0924 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 107.6443 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3408 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 97.5251 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 95.2405 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 98.107 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.0091 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1248 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.5091 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 108.2202 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -124.6561 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7554 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -108.2313 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 124.6462 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7461 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0037 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 146.4161 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -103.5758 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -146.4357 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0159 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 109.9922 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 103.5482 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -110.0319 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) -0.0239 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5194 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -159.1892 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 108.4079 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 57.2788 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -63.9674 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 179.2959 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) -169.2501 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 69.5038 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -47.2329 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -57.6513 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -178.8974 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.3658 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.5446 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 159.2023 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.3847 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -57.2367 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 64.0082 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -179.2545 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 169.2926 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -69.4625 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 47.2748 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 57.6909 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 178.9357 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.327 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0014 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 169.1199 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -169.1148 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0036 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) -65.1033 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 35.4229 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -169.0555 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) 103.9284 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -155.5454 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.0238 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 65.1029 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -35.4314 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 169.0611 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) -103.9312 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 155.5345 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.027 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) -68.1156 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) 56.4812 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) 171.3325 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 33.7215 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 158.3183 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -86.8305 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -169.6895 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -45.0926 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 69.7586 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0124 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.9551 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -119.665 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.9773 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) -0.0098 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.3701 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 119.6405 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.3921 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) -0.0121 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) 68.1187 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -33.7015 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 169.6953 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) -56.4796 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -158.2998 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 45.0969 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) -171.3294 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 86.8504 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -69.7528 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 -0.115865 -0.080214 0.000000 2 6 0 -1.897340 0.619220 -1.284110 3 6 0 -1.897365 -0.780144 -1.283786 4 1 0 -0.282233 -0.080086 1.085177 5 1 0 -2.224720 1.333807 -2.014871 6 1 0 -2.224854 -1.494973 -2.014275 7 1 0 0.929702 -0.080180 -0.332469 8 8 0 -0.770520 -1.244569 -0.571913 9 8 0 -0.770699 1.083940 -0.572155 10 6 0 -3.120378 0.624352 1.124135 11 6 0 -3.119998 -0.783590 1.124712 12 6 0 -3.510080 -1.436894 -0.036574 13 6 0 -4.600699 -0.852136 -0.902030 14 6 0 -4.601013 0.690424 -0.902772 15 6 0 -3.510834 1.276491 -0.037656 16 1 0 -2.658698 1.170221 1.941638 17 1 0 -2.658081 -1.328552 1.942682 18 1 0 -3.355468 -2.510296 -0.138162 19 1 0 -4.538034 -1.238330 -1.936189 20 1 0 -4.538327 1.075640 -1.937295 21 1 0 -3.356738 2.349870 -0.140199 22 1 0 -5.574724 1.056045 -0.511402 23 1 0 -5.574173 -1.217782 -0.510104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304734 0.000000 3 C 2.304724 1.399364 0.000000 4 H 1.097856 2.951461 2.951393 0.000000 5 H 3.241362 1.073231 2.260627 3.922072 0.000000 6 H 3.241401 2.260579 1.073240 3.922026 2.828780 7 H 1.097154 3.063813 3.063864 1.865076 3.844504 8 O 1.453059 2.291431 1.411465 2.083361 3.293152 9 O 1.453074 1.411441 2.291420 2.083340 2.063502 10 C 3.284386 2.701017 3.044085 2.924520 3.340492 11 C 3.283981 3.043878 2.701056 2.923934 3.891256 12 C 3.655491 2.895666 2.141894 3.676717 3.639037 13 C 4.639317 3.101455 2.731105 4.816036 3.414973 14 C 4.639551 2.731362 3.101202 4.816377 2.701384 15 C 3.656211 2.142199 2.895837 3.677624 2.359397 16 H 3.435047 3.359869 3.845375 2.818577 3.983599 17 H 3.434417 3.845092 3.359990 2.817558 4.789382 18 H 4.052088 3.637747 2.536128 4.104540 4.424676 19 H 4.964437 3.293777 2.758387 5.346216 3.460275 20 H 4.964603 2.758583 3.293279 5.346529 2.329259 21 H 4.053174 2.536439 3.637932 4.105949 2.414176 22 H 5.599264 3.782994 4.182241 5.643609 3.682404 23 H 5.598874 4.182435 3.782728 5.643040 4.471439 6 7 8 9 10 6 H 0.000000 7 H 3.844650 0.000000 8 O 2.063540 2.074582 0.000000 9 O 3.293185 2.074606 2.328509 0.000000 10 C 3.891416 4.361331 3.448373 2.934214 0.000000 11 C 3.340747 4.360990 2.934465 3.447641 1.407942 12 C 2.359339 4.651870 2.797993 3.761072 2.397467 13 C 2.700920 5.612989 3.864357 4.304197 2.911479 14 C 3.414313 5.613188 4.304224 3.864643 2.510975 15 C 3.638926 4.652508 3.761714 2.798411 1.388344 16 H 4.789648 4.428508 3.964135 3.145018 1.086017 17 H 3.984080 4.427971 3.145334 3.963172 2.167388 18 H 2.414326 4.930102 2.910698 4.448361 3.387430 19 H 2.328683 5.814582 4.006925 4.631019 3.852910 20 H 3.459210 5.814699 4.630767 4.007330 3.403909 21 H 4.424493 4.931093 4.449145 2.911488 2.152166 22 H 4.470788 6.605345 5.326994 4.804490 2.980798 23 H 3.682024 6.605004 4.804125 5.326832 3.476392 11 12 13 14 15 11 C 0.000000 12 C 1.388364 0.000000 13 C 2.510947 1.510101 0.000000 14 C 2.911497 2.542816 1.542560 0.000000 15 C 2.397454 2.713385 2.542833 1.510096 0.000000 16 H 2.167382 3.381601 3.993463 3.477565 2.157553 17 H 1.086014 2.157567 3.477517 3.993477 3.381594 18 H 2.152164 1.089228 2.209884 3.518610 3.791305 19 H 3.403929 2.169021 1.105693 2.189066 3.314196 20 H 3.852828 3.314040 2.189060 1.105694 2.169035 21 H 3.387420 3.791284 3.518617 2.209864 1.089221 22 H 3.476608 3.271538 2.177721 1.111289 2.129008 23 H 2.980624 2.129019 1.111285 2.177723 3.271387 16 17 18 19 20 16 H 0.000000 17 H 2.498773 0.000000 18 H 4.284538 2.492545 0.000000 19 H 4.936655 4.311381 2.499852 0.000000 20 H 4.311389 4.936566 4.182699 2.313970 0.000000 21 H 2.492564 4.284542 4.860167 4.182848 2.499874 22 H 3.812302 4.496180 4.217012 2.892905 1.762859 23 H 4.495953 3.812089 2.594530 1.762874 2.893032 21 22 23 21 H 0.000000 22 H 2.594463 0.000000 23 H 4.216870 2.273827 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 2.403983 0.000086 0.328128 2 6 0 0.622508 0.699520 -0.955982 3 6 0 0.622483 -0.699844 -0.955658 4 1 0 2.237615 0.000214 1.413305 5 1 0 0.295128 1.414107 -1.686743 6 1 0 0.294994 -1.414673 -1.686147 7 1 0 3.449550 0.000120 -0.004341 8 8 0 1.749328 -1.164269 -0.243785 9 8 0 1.749149 1.164240 -0.244027 10 6 0 -0.600530 0.704652 1.452263 11 6 0 -0.600150 -0.703290 1.452840 12 6 0 -0.990232 -1.356594 0.291554 13 6 0 -2.080851 -0.771836 -0.573902 14 6 0 -2.081165 0.770724 -0.574644 15 6 0 -0.990986 1.356791 0.290472 16 1 0 -0.138850 1.250521 2.269766 17 1 0 -0.138233 -1.248252 2.270810 18 1 0 -0.835620 -2.429996 0.189966 19 1 0 -2.018186 -1.158030 -1.608061 20 1 0 -2.018479 1.155940 -1.609167 21 1 0 -0.836890 2.430170 0.187929 22 1 0 -3.054876 1.136345 -0.183274 23 1 0 -3.054325 -1.137482 -0.181976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533264 1.0814287 0.9942890 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 658.6026039369 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485112796 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-01 2.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.53D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.50D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.37D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64149 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72660 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77588 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84879 0.86325 0.86488 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08624 1.12203 1.14495 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22465 1.23176 1.24550 1.29743 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44009 1.46358 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54389 1.58073 1.63309 Alpha virt. eigenvalues -- 1.65283 1.65744 1.71052 1.72672 1.75633 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85417 1.86720 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97108 1.98521 1.99430 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02907 2.07052 2.09493 Alpha virt. eigenvalues -- 2.12025 2.15209 2.17238 2.19874 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28815 2.29746 2.31931 2.32808 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44794 2.45851 Alpha virt. eigenvalues -- 2.46220 2.51501 2.54839 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65853 2.68552 2.69544 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01600 4.11850 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28716 4.38999 4.42128 4.46473 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669253 -0.053341 -0.053334 0.361531 0.005552 0.005551 2 C -0.053341 4.931966 0.471509 0.003753 0.367989 -0.040671 3 C -0.053334 0.471509 4.932053 0.003746 -0.040675 0.367976 4 H 0.361531 0.003753 0.003746 0.626087 -0.000344 -0.000345 5 H 0.005552 0.367989 -0.040675 -0.000344 0.562657 -0.001619 6 H 0.005551 -0.040671 0.367976 -0.000345 -0.001619 0.562670 7 H 0.355663 0.004156 0.004160 -0.059680 0.000066 0.000066 8 O 0.250650 -0.036307 0.226583 -0.044658 0.002058 -0.034805 9 O 0.250629 0.226607 -0.036301 -0.044660 -0.034809 0.002059 10 C -0.000110 -0.021702 -0.036073 -0.000766 0.000167 0.001386 11 C -0.000107 -0.036085 -0.021705 -0.000762 0.001387 0.000171 12 C 0.000363 -0.012648 0.159098 0.001404 0.002269 -0.034850 13 C -0.000034 -0.012984 -0.025163 -0.000039 0.000143 -0.002550 14 C -0.000034 -0.025128 -0.012983 -0.000039 -0.002552 0.000141 15 C 0.000365 0.159070 -0.012638 0.001402 -0.034840 0.002269 16 H -0.000234 0.000657 0.000524 0.001126 -0.000176 0.000013 17 H -0.000236 0.000524 0.000658 0.001130 0.000013 -0.000176 18 H -0.000118 0.001639 -0.014497 -0.000006 -0.000062 -0.000546 19 H -0.000011 0.000641 -0.006434 -0.000003 -0.000586 0.008637 20 H -0.000011 -0.006428 0.000641 -0.000003 0.008630 -0.000587 21 H -0.000118 -0.014485 0.001637 -0.000006 -0.000544 -0.000062 22 H 0.000001 0.002909 0.000493 0.000002 -0.000344 0.000025 23 H 0.000001 0.000493 0.002912 0.000002 0.000025 -0.000344 7 8 9 10 11 12 1 C 0.355663 0.250650 0.250629 -0.000110 -0.000107 0.000363 2 C 0.004156 -0.036307 0.226607 -0.021702 -0.036085 -0.012648 3 C 0.004160 0.226583 -0.036301 -0.036073 -0.021705 0.159098 4 H -0.059680 -0.044658 -0.044660 -0.000766 -0.000762 0.001404 5 H 0.000066 0.002058 -0.034809 0.000167 0.001387 0.002269 6 H 0.000066 -0.034805 0.002059 0.001386 0.000171 -0.034850 7 H 0.620082 -0.037545 -0.037541 0.000461 0.000462 -0.000134 8 O -0.037545 8.234622 -0.040874 0.002950 0.003094 -0.032982 9 O -0.037541 -0.040874 8.234572 0.003100 0.002958 -0.000168 10 C 0.000461 0.002950 0.003100 4.882541 0.551364 -0.040472 11 C 0.000462 0.003094 0.002958 0.551364 4.882662 0.528000 12 C -0.000134 -0.032982 -0.000168 -0.040472 0.528000 5.034213 13 C 0.000005 0.000866 0.000257 -0.029297 -0.024938 0.365889 14 C 0.000005 0.000257 0.000864 -0.024932 -0.029308 -0.038502 15 C -0.000134 -0.000164 -0.032957 0.528019 -0.040482 -0.023550 16 H -0.000005 -0.000045 0.000094 0.368951 -0.050672 0.005937 17 H -0.000005 0.000094 -0.000046 -0.050671 0.368952 -0.050520 18 H 0.000001 0.001671 -0.000020 0.006847 -0.036892 0.361980 19 H 0.000000 0.000187 -0.000005 0.000771 0.004050 -0.039168 20 H 0.000000 -0.000005 0.000187 0.004049 0.000771 0.002018 21 H 0.000001 -0.000020 0.001667 -0.036891 0.006847 0.000278 22 H 0.000000 -0.000001 -0.000042 -0.006288 0.002365 0.002074 23 H 0.000000 -0.000042 -0.000001 0.002366 -0.006289 -0.033022 13 14 15 16 17 18 1 C -0.000034 -0.000034 0.000365 -0.000234 -0.000236 -0.000118 2 C -0.012984 -0.025128 0.159070 0.000657 0.000524 0.001639 3 C -0.025163 -0.012983 -0.012638 0.000524 0.000658 -0.014497 4 H -0.000039 -0.000039 0.001402 0.001126 0.001130 -0.000006 5 H 0.000143 -0.002552 -0.034840 -0.000176 0.000013 -0.000062 6 H -0.002550 0.000141 0.002269 0.000013 -0.000176 -0.000546 7 H 0.000005 0.000005 -0.000134 -0.000005 -0.000005 0.000001 8 O 0.000866 0.000257 -0.000164 -0.000045 0.000094 0.001671 9 O 0.000257 0.000864 -0.032957 0.000094 -0.000046 -0.000020 10 C -0.029297 -0.024932 0.528019 0.368951 -0.050671 0.006847 11 C -0.024938 -0.029308 -0.040482 -0.050672 0.368952 -0.036892 12 C 0.365889 -0.038502 -0.023550 0.005937 -0.050520 0.361980 13 C 5.086097 0.334342 -0.038510 -0.000131 0.005176 -0.051166 14 C 0.334342 5.086050 0.365914 0.005177 -0.000131 0.005494 15 C -0.038510 0.365914 5.034206 -0.050517 0.005937 0.000279 16 H -0.000131 0.005177 -0.050517 0.612711 -0.007235 -0.000140 17 H 0.005176 -0.000131 0.005937 -0.007235 0.612714 -0.007364 18 H -0.051166 0.005494 0.000279 -0.000140 -0.007364 0.607339 19 H 0.359018 -0.030679 0.002021 0.000015 -0.000175 -0.001365 20 H -0.030676 0.359014 -0.039165 -0.000175 0.000015 -0.000179 21 H 0.005493 -0.051173 0.361980 -0.007364 -0.000140 -0.000004 22 H -0.035439 0.363292 -0.033028 -0.000024 0.000005 -0.000119 23 H 0.363281 -0.035436 0.002071 0.000005 -0.000024 -0.000898 19 20 21 22 23 1 C -0.000011 -0.000011 -0.000118 0.000001 0.000001 2 C 0.000641 -0.006428 -0.014485 0.002909 0.000493 3 C -0.006434 0.000641 0.001637 0.000493 0.002912 4 H -0.000003 -0.000003 -0.000006 0.000002 0.000002 5 H -0.000586 0.008630 -0.000544 -0.000344 0.000025 6 H 0.008637 -0.000587 -0.000062 0.000025 -0.000344 7 H 0.000000 0.000000 0.000001 0.000000 0.000000 8 O 0.000187 -0.000005 -0.000020 -0.000001 -0.000042 9 O -0.000005 0.000187 0.001667 -0.000042 -0.000001 10 C 0.000771 0.004049 -0.036891 -0.006288 0.002366 11 C 0.004050 0.000771 0.006847 0.002365 -0.006289 12 C -0.039168 0.002018 0.000278 0.002074 -0.033022 13 C 0.359018 -0.030676 0.005493 -0.035439 0.363281 14 C -0.030679 0.359014 -0.051173 0.363292 -0.035436 15 C 0.002021 -0.039165 0.361980 -0.033028 0.002071 16 H 0.000015 -0.000175 -0.007364 -0.000024 0.000005 17 H -0.000175 0.000015 -0.000140 0.000005 -0.000024 18 H -0.001365 -0.000179 -0.000004 -0.000119 -0.000898 19 H 0.627275 -0.012257 -0.000179 0.004904 -0.042679 20 H -0.012257 0.627280 -0.001365 -0.042685 0.004905 21 H -0.000179 -0.001365 0.607352 -0.000897 -0.000119 22 H 0.004904 -0.042685 -0.000897 0.608929 -0.011026 23 H -0.042679 0.004905 -0.000119 -0.011026 0.608930 Mulliken charges: 1 1 C 0.208128 2 C 0.087867 3 C 0.087814 4 H 0.151129 5 H 0.165595 6 H 0.165588 7 H 0.149915 8 O -0.495583 9 O -0.495571 10 C -0.105770 11 C -0.105842 12 C -0.157509 13 C -0.269641 14 C -0.269652 15 C -0.157548 16 H 0.121509 17 H 0.121504 18 H 0.128126 19 H 0.126023 20 H 0.126027 21 H 0.128112 22 H 0.144893 23 H 0.144888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509171 2 C 0.253462 3 C 0.253403 8 O -0.495583 9 O -0.495571 10 C 0.015739 11 C 0.015662 12 C -0.029383 13 C 0.001271 14 C 0.001267 15 C -0.029437 APT charges: 1 1 C -0.524156 2 C -0.353769 3 C -0.353654 4 H 0.304453 5 H 0.483215 6 H 0.483160 7 H 0.634378 8 O -0.333036 9 O -0.332963 10 C -0.497355 11 C -0.497474 12 C -0.482137 13 C -0.945861 14 C -0.945901 15 C -0.482168 16 H 0.489241 17 H 0.489206 18 H 0.466493 19 H 0.407727 20 H 0.407716 21 H 0.466537 22 H 0.558201 23 H 0.558149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414675 2 C 0.129446 3 C 0.129505 8 O -0.333036 9 O -0.332963 10 C -0.008114 11 C -0.008268 12 C -0.015644 13 C 0.020014 14 C 0.020016 15 C -0.015631 Electronic spatial extent (au): = 1410.9019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= -0.0001 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6249 YY= -66.2821 ZZ= -62.7810 XY= 0.0013 XZ= 3.8741 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0623 YY= -1.7194 ZZ= 1.7817 XY= 0.0013 XZ= 3.8741 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3736 YYY= 0.0000 ZZZ= -3.1483 XYY= -4.3878 XXY= 0.0026 XXZ= 2.3017 XZZ= 9.8004 YZZ= 0.0020 YYZ= -2.9594 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6889 YYYY= -455.1790 ZZZZ= -374.2173 XXXY= 0.0095 XXXZ= 9.5892 YYYX= -0.0027 YYYZ= -0.0005 ZZZX= 10.5900 ZZZY= -0.0017 XXYY= -266.3792 XXZZ= -239.5914 YYZZ= -133.3035 XXYZ= -0.0036 YYXZ= 2.6237 ZZXY= 0.0020 N-N= 6.586026039369D+02 E-N=-2.482274135203D+03 KE= 4.957890910150D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 -0.016 173.593 -16.427 -0.004 165.686 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 -0.022878044 -0.000007129 -0.021295793 2 6 0.004292275 0.014620390 0.020468042 3 6 0.004299493 -0.014607981 0.020488457 4 1 0.008497280 -0.000000092 -0.002825795 5 1 0.000367271 -0.003917574 -0.011773741 6 1 0.000372960 0.003912653 -0.011770706 7 1 0.000564128 0.000000896 0.007631596 8 8 0.003991812 0.018073933 -0.000473461 9 8 0.003983392 -0.018076119 -0.000470998 10 6 -0.004971119 -0.015236699 0.013698315 11 6 -0.004981232 0.015242468 0.013681242 12 6 0.011010548 0.001651381 -0.018248071 13 6 -0.014045333 -0.008925825 -0.000097128 14 6 -0.014045555 0.008917830 -0.000112275 15 6 0.011019437 -0.001661085 -0.018245537 16 1 0.001475790 0.000388695 -0.000142724 17 1 0.001479881 -0.000388351 -0.000141172 18 1 -0.001648972 -0.000150589 0.003609981 19 1 0.000759140 -0.000220110 0.004954237 20 1 0.000762788 0.000228064 0.004954155 21 1 -0.001648265 0.000157239 0.003612425 22 1 0.005672403 -0.002518226 -0.003749215 23 1 0.005669923 0.002516232 -0.003751835 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878044 RMS 0.009294377 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015482613 RMS 0.003590620 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 --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19122 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31909 Eigenvalues --- 0.32176 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41544 0.41728 0.43883 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.55190 -0.55179 -0.18639 0.18632 0.14237 D29 R5 D51 D45 D54 1 -0.14234 0.13195 -0.12185 0.12184 -0.12041 RFO step: Lambda0=4.213117919D-03 Lambda=-1.19703028D-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)= 0.03930014 RMS(Int)= 0.00049596 Iteration 2 RMS(Cart)= 0.00048813 RMS(Int)= 0.00016063 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R2 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R3 2.74588 -0.01548 0.00000 -0.04369 -0.04349 2.70240 R4 2.74591 -0.01548 0.00000 -0.04369 -0.04348 2.70243 R5 2.64441 0.00246 0.00000 -0.02295 -0.02279 2.62162 R6 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R7 2.66724 -0.00894 0.00000 -0.03076 -0.03084 2.63639 R8 4.04817 0.00084 0.00000 0.18354 0.18366 4.23183 R9 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R10 2.66728 -0.00893 0.00000 -0.03077 -0.03085 2.63643 R11 4.04759 0.00085 0.00000 0.18368 0.18380 4.23139 R12 2.66063 -0.01156 0.00000 0.00281 0.00252 2.66314 R13 2.62359 0.01190 0.00000 -0.00452 -0.00466 2.61893 R14 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R15 2.62363 0.01190 0.00000 -0.00454 -0.00468 2.61895 R16 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R18 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R19 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R20 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R21 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R23 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R24 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R25 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 A1 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A2 1.89744 0.00171 0.00000 0.01534 0.01503 1.91247 A3 1.89739 0.00171 0.00000 0.01534 0.01504 1.91243 A4 1.88610 0.00076 0.00000 0.01880 0.01840 1.90451 A5 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A6 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A7 2.29960 -0.00319 0.00000 -0.03815 -0.03823 2.26137 A8 1.90620 -0.00306 0.00000 -0.00136 -0.00145 1.90475 A9 1.88249 -0.00061 0.00000 -0.00883 -0.00861 1.87388 A10 1.94735 0.00302 0.00000 0.03835 0.03847 1.98583 A11 1.53293 0.00226 0.00000 0.00137 0.00054 1.53347 A12 1.77899 0.00557 0.00000 0.01670 0.01662 1.79561 A13 2.29949 -0.00319 0.00000 -0.03812 -0.03820 2.26129 A14 1.90619 -0.00306 0.00000 -0.00135 -0.00143 1.90476 A15 1.88259 -0.00061 0.00000 -0.00886 -0.00865 1.87395 A16 1.94737 0.00302 0.00000 0.03832 0.03845 1.98582 A17 1.53314 0.00226 0.00000 0.00136 0.00053 1.53367 A18 1.77883 0.00558 0.00000 0.01672 0.01663 1.79547 A19 1.86976 0.00119 0.00000 -0.00281 -0.00282 1.86694 A20 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86697 A21 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A22 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A23 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A24 2.06024 -0.00029 0.00000 0.00496 0.00481 2.06505 A25 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A26 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A27 1.70240 0.00252 0.00000 0.00318 0.00320 1.70559 A28 1.66226 0.00102 0.00000 -0.01263 -0.01279 1.64947 A29 1.71225 0.00001 0.00000 0.00308 0.00327 1.71552 A30 2.09448 0.00006 0.00000 0.00584 0.00599 2.10047 A31 2.09653 -0.00077 0.00000 -0.00753 -0.00767 2.08886 A32 2.01603 -0.00078 0.00000 0.00429 0.00428 2.02031 A33 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A34 1.93890 -0.00148 0.00000 -0.00831 -0.00824 1.93066 A35 1.87876 0.00169 0.00000 0.00318 0.00324 1.88200 A36 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A37 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90290 A38 1.83857 -0.00054 0.00000 -0.00058 -0.00061 1.83796 A39 1.96891 -0.00151 0.00000 -0.00031 -0.00051 1.96839 A40 1.92712 0.00171 0.00000 0.00919 0.00918 1.93630 A41 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90289 A42 1.93893 -0.00149 0.00000 -0.00834 -0.00826 1.93066 A43 1.87875 0.00169 0.00000 0.00319 0.00324 1.88199 A44 1.83854 -0.00054 0.00000 -0.00058 -0.00060 1.83794 A45 1.70213 0.00252 0.00000 0.00324 0.00325 1.70538 A46 1.66226 0.00102 0.00000 -0.01264 -0.01280 1.64946 A47 1.71229 0.00001 0.00000 0.00310 0.00328 1.71557 A48 2.09455 0.00006 0.00000 0.00583 0.00598 2.10053 A49 2.09657 -0.00076 0.00000 -0.00754 -0.00768 2.08889 A50 2.01601 -0.00078 0.00000 0.00429 0.00427 2.02029 D1 1.88880 0.00396 0.00000 0.05224 0.05246 1.94126 D2 -2.17566 -0.00393 0.00000 -0.01702 -0.01729 -2.19295 D3 -0.15281 -0.00084 0.00000 0.02009 0.02010 -0.13271 D4 -1.88899 -0.00396 0.00000 -0.05221 -0.05243 -1.94143 D5 2.17549 0.00393 0.00000 0.01704 0.01732 2.19280 D6 0.15265 0.00084 0.00000 -0.02007 -0.02007 0.13257 D7 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D8 2.55544 -0.00564 0.00000 0.01331 0.01303 2.56847 D9 -1.80774 -0.00092 0.00000 0.02771 0.02738 -1.78035 D10 -2.55579 0.00564 0.00000 -0.01326 -0.01298 -2.56876 D11 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00023 D12 1.91973 0.00472 0.00000 0.01445 0.01440 1.93412 D13 1.80726 0.00092 0.00000 -0.02765 -0.02732 1.77993 D14 -1.92042 -0.00472 0.00000 -0.01435 -0.01430 -1.93472 D15 -0.00042 0.00000 0.00000 0.00005 0.00005 -0.00036 D16 -0.09633 -0.00019 0.00000 0.01343 0.01334 -0.08299 D17 -2.77838 0.00602 0.00000 0.02790 0.02799 -2.75038 D18 1.89207 0.00059 0.00000 0.01089 0.01097 1.90305 D19 0.99970 -0.00063 0.00000 -0.00383 -0.00372 0.99598 D20 -1.11644 -0.00138 0.00000 -0.00776 -0.00777 -1.12421 D21 3.12930 -0.00079 0.00000 -0.01010 -0.01008 3.11922 D22 -2.95397 -0.00331 0.00000 -0.04674 -0.04668 -3.00066 D23 1.21307 -0.00406 0.00000 -0.05067 -0.05073 1.16234 D24 -0.82437 -0.00347 0.00000 -0.05300 -0.05305 -0.87742 D25 -1.00621 0.00050 0.00000 -0.00650 -0.00626 -1.01247 D26 -3.12235 -0.00025 0.00000 -0.01043 -0.01031 -3.13266 D27 1.12339 0.00034 0.00000 -0.01277 -0.01263 1.11077 D28 0.09677 0.00019 0.00000 -0.01350 -0.01341 0.08336 D29 2.77860 -0.00602 0.00000 -0.02793 -0.02802 2.75058 D30 -1.89167 -0.00059 0.00000 -0.01094 -0.01102 -1.90269 D31 -0.99897 0.00063 0.00000 0.00376 0.00365 -0.99532 D32 1.11715 0.00138 0.00000 0.00769 0.00769 1.12485 D33 -3.12858 0.00079 0.00000 0.01003 0.01001 -3.11857 D34 2.95471 0.00331 0.00000 0.04665 0.04659 3.00131 D35 -1.21235 0.00406 0.00000 0.05058 0.05064 -1.16171 D36 0.82510 0.00347 0.00000 0.05292 0.05296 0.87806 D37 1.00690 -0.00050 0.00000 0.00644 0.00620 1.01310 D38 3.12302 0.00025 0.00000 0.01037 0.01025 3.13327 D39 -1.12272 -0.00034 0.00000 0.01271 0.01257 -1.11015 D40 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D41 2.95170 -0.00155 0.00000 -0.02834 -0.02847 2.92323 D42 -2.95161 0.00154 0.00000 0.02828 0.02841 -2.92320 D43 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D44 -1.13627 0.00079 0.00000 -0.00657 -0.00636 -1.14263 D45 0.61825 0.00355 0.00000 -0.01809 -0.01806 0.60019 D46 -2.95058 -0.00061 0.00000 -0.01018 -0.01013 -2.96071 D47 1.81389 -0.00074 0.00000 -0.03447 -0.03432 1.77958 D48 -2.71478 0.00202 0.00000 -0.04599 -0.04601 -2.76079 D49 -0.00041 -0.00214 0.00000 -0.03808 -0.03808 -0.03850 D50 1.13626 -0.00079 0.00000 0.00659 0.00638 1.14264 D51 -0.61839 -0.00355 0.00000 0.01812 0.01809 -0.60031 D52 2.95067 0.00061 0.00000 0.01015 0.01011 2.96078 D53 -1.81394 0.00074 0.00000 0.03450 0.03434 -1.77960 D54 2.71459 -0.00202 0.00000 0.04604 0.04605 2.76064 D55 0.00047 0.00214 0.00000 0.03807 0.03807 0.03854 D56 -1.18884 -0.00059 0.00000 -0.01613 -0.01593 -1.20477 D57 0.98578 -0.00062 0.00000 -0.01069 -0.01060 0.97518 D58 2.99032 -0.00109 0.00000 -0.01396 -0.01385 2.97647 D59 0.58855 0.00301 0.00000 -0.01883 -0.01875 0.56980 D60 2.76318 0.00298 0.00000 -0.01339 -0.01342 2.74975 D61 -1.51548 0.00251 0.00000 -0.01666 -0.01667 -1.53215 D62 -2.96164 -0.00097 0.00000 -0.01404 -0.01392 -2.97556 D63 -0.78702 -0.00100 0.00000 -0.00859 -0.00859 -0.79560 D64 1.21752 -0.00147 0.00000 -0.01187 -0.01183 1.20568 D65 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D66 2.18088 -0.00176 0.00000 -0.00412 -0.00419 2.17669 D67 -2.08855 -0.00132 0.00000 -0.00156 -0.00160 -2.09015 D68 -2.18127 0.00176 0.00000 0.00409 0.00416 -2.17710 D69 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D70 2.01359 0.00044 0.00000 0.00253 0.00257 2.01615 D71 2.08812 0.00132 0.00000 0.00155 0.00158 2.08970 D72 -2.01397 -0.00044 0.00000 -0.00257 -0.00260 -2.01657 D73 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D74 1.18890 0.00059 0.00000 0.01618 0.01598 1.20488 D75 -0.58820 -0.00301 0.00000 0.01883 0.01875 -0.56945 D76 2.96174 0.00097 0.00000 0.01409 0.01397 2.97571 D77 -0.98576 0.00062 0.00000 0.01074 0.01065 -0.97510 D78 -2.76285 -0.00298 0.00000 0.01338 0.01342 -2.74943 D79 0.78709 0.00100 0.00000 0.00864 0.00864 0.79573 D80 -2.99026 0.00109 0.00000 0.01401 0.01390 -2.97636 D81 1.51583 -0.00251 0.00000 0.01666 0.01667 1.53249 D82 -1.21742 0.00147 0.00000 0.01192 0.01189 -1.20553 Item Value Threshold Converged? Maximum Force 0.015483 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190855 0.001800 NO RMS Displacement 0.039256 0.001200 NO Predicted change in Energy=-4.007085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078102 -0.080192 -0.049578 2 6 0 -1.847421 0.613183 -1.292459 3 6 0 -1.847415 -0.774121 -1.292131 4 1 0 -0.181237 -0.080037 1.042390 5 1 0 -2.199900 1.299621 -2.045109 6 1 0 -2.199955 -1.460852 -2.044490 7 1 0 0.973742 -0.080156 -0.365890 8 8 0 -0.730412 -1.231260 -0.592317 9 8 0 -0.730600 1.070653 -0.592611 10 6 0 -3.176768 0.625000 1.157247 11 6 0 -3.176407 -0.784275 1.157822 12 6 0 -3.551757 -1.442274 -0.002712 13 6 0 -4.618157 -0.857072 -0.902537 14 6 0 -4.618432 0.695365 -0.903292 15 6 0 -3.552452 1.281853 -0.003814 16 1 0 -2.700051 1.169241 1.968531 17 1 0 -2.699436 -1.327611 1.969562 18 1 0 -3.399859 -2.517216 -0.086255 19 1 0 -4.520929 -1.250814 -1.925377 20 1 0 -4.521142 1.088155 -1.926495 21 1 0 -3.401056 2.356791 -0.088293 22 1 0 -5.596934 1.054656 -0.545566 23 1 0 -5.596446 -1.216372 -0.544244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270685 0.000000 3 C 2.270670 1.387304 0.000000 4 H 1.096828 2.950974 2.950913 0.000000 5 H 3.223050 1.077924 2.234195 3.938415 0.000000 6 H 3.223066 2.234156 1.077928 3.938363 2.760473 7 H 1.098376 3.049297 3.049333 1.821326 3.846500 8 O 1.430046 2.267131 1.395138 2.073445 3.267317 9 O 1.430063 1.395118 2.267111 2.073431 2.078706 10 C 3.399331 2.787179 3.118361 3.079526 3.415329 11 C 3.398976 3.118168 2.787220 3.079013 3.943977 12 C 3.731454 2.965319 2.239155 3.782636 3.676533 13 C 4.684354 3.160801 2.799228 4.906402 3.435805 14 C 4.684540 2.799412 3.160558 4.906693 2.741928 15 C 3.732072 2.239387 2.965458 3.783435 2.448795 16 H 3.536730 3.416172 3.890444 2.960213 4.046783 17 H 3.536153 3.890166 3.416275 2.959294 4.823844 18 H 4.120012 3.696537 2.627280 4.192041 4.454801 19 H 4.962629 3.320047 2.788533 5.386213 3.450540 20 H 4.962706 2.788617 3.319535 5.386440 2.333870 21 H 4.120971 2.627540 3.696706 4.193306 2.527749 22 H 5.656092 3.848583 4.238004 5.756640 3.721354 23 H 5.655768 4.238193 3.848397 5.756141 4.485458 6 7 8 9 10 6 H 0.000000 7 H 3.846605 0.000000 8 O 2.078720 2.068925 0.000000 9 O 3.267334 2.068948 2.301913 0.000000 10 C 3.944118 4.477045 3.534309 3.040452 0.000000 11 C 3.415555 4.476742 3.040671 3.533658 1.409275 12 C 2.448790 4.739980 2.890009 3.823834 2.399947 13 C 2.741588 5.671060 3.918012 4.350318 2.918364 14 C 3.435205 5.671212 4.350322 3.918240 2.515784 15 C 3.676416 4.740527 3.824394 2.890352 1.385877 16 H 4.824087 4.528496 4.024901 3.232322 1.087031 17 H 4.047203 4.527993 3.232579 4.024017 2.168039 18 H 2.527915 5.014563 3.005949 4.500460 3.386679 19 H 2.333500 5.830424 4.018141 4.640266 3.850717 20 H 3.449532 5.830454 4.639974 4.018428 3.395780 21 H 4.454632 5.015439 4.501166 3.006630 2.144942 22 H 4.484865 6.670372 5.376861 4.866587 2.990213 23 H 3.721110 6.670095 4.866295 5.376734 3.484331 11 12 13 14 15 11 C 0.000000 12 C 1.385890 0.000000 13 C 2.515755 1.513061 0.000000 14 C 2.918384 2.553105 1.552437 0.000000 15 C 2.399936 2.724128 2.553122 1.513058 0.000000 16 H 2.168037 3.381007 4.003510 3.485988 2.151606 17 H 1.087031 2.151619 3.485950 4.003533 3.380998 18 H 2.144935 1.088831 2.215095 3.531735 3.803026 19 H 3.395808 2.161618 1.100313 2.200404 3.323365 20 H 3.850626 3.323210 2.200411 1.100315 2.161616 21 H 3.386674 3.803016 3.531747 2.215077 1.088829 22 H 3.484558 3.272934 2.177185 1.102054 2.127210 23 H 2.990038 2.127214 1.102053 2.177192 3.272782 16 17 18 19 20 16 H 0.000000 17 H 2.496852 0.000000 18 H 4.278065 2.476315 0.000000 19 H 4.933029 4.300498 2.498588 0.000000 20 H 4.300485 4.932930 4.200293 2.338970 0.000000 21 H 2.476330 4.278067 4.874008 4.200453 2.498603 22 H 3.837413 4.516254 4.218575 2.894280 1.750833 23 H 4.516003 3.837220 2.593635 1.750843 2.894433 21 22 23 21 H 0.000000 22 H 2.593556 0.000000 23 H 4.218426 2.271028 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 2.431596 0.000077 0.347981 2 6 0 0.698722 0.693511 -0.945197 3 6 0 0.698708 -0.693793 -0.944917 4 1 0 2.297131 0.000195 1.436535 5 1 0 0.368018 1.379978 -1.707639 6 1 0 0.367924 -1.380495 -1.707118 7 1 0 3.492094 0.000114 0.062020 8 8 0 1.795140 -1.150967 -0.213316 9 8 0 1.794978 1.150946 -0.213534 10 6 0 -0.700458 0.705255 1.465305 11 6 0 -0.700125 -0.704020 1.465841 12 6 0 -1.041982 -1.361976 0.294979 13 6 0 -2.082084 -0.776732 -0.635093 14 6 0 -2.082326 0.775705 -0.635802 15 6 0 -1.042623 1.362152 0.293953 16 1 0 -0.247243 1.249463 2.289969 17 1 0 -0.246678 -1.247388 2.290931 18 1 0 -0.887755 -2.436916 0.215797 19 1 0 -1.955513 -1.170440 -1.654731 20 1 0 -1.955675 1.168529 -1.655773 21 1 0 -0.888854 2.437091 0.213896 22 1 0 -3.070698 1.134991 -0.306323 23 1 0 -3.070266 -1.136036 -0.305067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376349 1.0404402 0.9659707 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 653.9156047975 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000017 0.013855 0.000003 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121146 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005964346 -0.000001768 -0.006587501 2 6 0.000435206 0.006636057 0.006949819 3 6 0.000439227 -0.006631128 0.006958418 4 1 0.002965037 -0.000000025 -0.000670906 5 1 0.000161921 -0.002437622 -0.004638570 6 1 0.000165151 0.002434157 -0.004637974 7 1 0.000466387 0.000000444 0.002491399 8 8 0.001789241 0.004431048 -0.000188848 9 8 0.001787027 -0.004431112 -0.000189195 10 6 -0.002929120 -0.004703228 0.004934500 11 6 -0.002931587 0.004703920 0.004930052 12 6 0.004613461 0.000728091 -0.006800399 13 6 -0.004721908 -0.002881518 0.000220856 14 6 -0.004721980 0.002880237 0.000215522 15 6 0.004618937 -0.000732131 -0.006800104 16 1 0.000906822 0.000057102 -0.000292888 17 1 0.000908884 -0.000056908 -0.000293024 18 1 -0.000905345 -0.000170488 0.001926151 19 1 0.000430072 -0.000034928 0.001383719 20 1 0.000432178 0.000036945 0.001383889 21 1 -0.000905057 0.000173051 0.001928441 22 1 0.001480173 -0.000607572 -0.001111694 23 1 0.001479621 0.000607377 -0.001111661 ------------------------------------------------------------------- Cartesian Forces: Max 0.006958418 RMS 0.003209386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886730 RMS 0.001174848 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19101 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41541 0.41744 0.43864 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.55906 0.55896 0.17964 -0.17957 -0.14577 D29 R5 D51 D45 D54 1 0.14573 -0.12719 0.11963 -0.11962 0.11607 RFO step: Lambda0=5.904057990D-04 Lambda=-2.37002543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504855 RMS(Int)= 0.00048787 Iteration 2 RMS(Cart)= 0.00053705 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R2 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R3 2.70240 -0.00359 0.00000 -0.01188 -0.01184 2.69056 R4 2.70243 -0.00359 0.00000 -0.01190 -0.01186 2.69057 R5 2.62162 0.00190 0.00000 -0.00997 -0.00991 2.61172 R6 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R7 2.63639 -0.00146 0.00000 -0.01137 -0.01138 2.62501 R8 4.23183 0.00085 0.00000 0.11049 0.11052 4.34235 R9 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R10 2.63643 -0.00146 0.00000 -0.01140 -0.01142 2.62501 R11 4.23139 0.00085 0.00000 0.11081 0.11085 4.34224 R12 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R13 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61439 R14 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R15 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R16 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R17 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R18 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R19 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R20 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R22 2.85927 0.00122 0.00000 0.00298 0.00297 2.86224 R23 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R24 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R25 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 A1 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A2 1.91247 0.00062 0.00000 0.00441 0.00445 1.91692 A3 1.91243 0.00062 0.00000 0.00444 0.00448 1.91691 A4 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A5 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A6 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A7 2.26137 -0.00151 0.00000 -0.03795 -0.03791 2.22346 A8 1.90475 -0.00104 0.00000 0.00228 0.00214 1.90690 A9 1.87388 -0.00033 0.00000 -0.00519 -0.00512 1.86876 A10 1.98583 0.00117 0.00000 0.02800 0.02794 2.01376 A11 1.53347 0.00095 0.00000 0.01036 0.01001 1.54347 A12 1.79561 0.00236 0.00000 0.01202 0.01202 1.80763 A13 2.26129 -0.00151 0.00000 -0.03788 -0.03784 2.22345 A14 1.90476 -0.00104 0.00000 0.00229 0.00215 1.90691 A15 1.87395 -0.00034 0.00000 -0.00525 -0.00517 1.86877 A16 1.98582 0.00117 0.00000 0.02800 0.02794 2.01376 A17 1.53367 0.00095 0.00000 0.01027 0.00991 1.54358 A18 1.79547 0.00236 0.00000 0.01204 0.01204 1.80750 A19 1.86694 0.00056 0.00000 -0.00231 -0.00276 1.86418 A20 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A21 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A22 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A23 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A24 2.06505 -0.00011 0.00000 0.00318 0.00312 2.06817 A25 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A26 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A27 1.70559 0.00112 0.00000 0.00236 0.00239 1.70798 A28 1.64947 0.00032 0.00000 -0.00909 -0.00917 1.64029 A29 1.71552 0.00007 0.00000 0.01323 0.01332 1.72884 A30 2.10047 -0.00011 0.00000 0.00310 0.00316 2.10364 A31 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A32 2.02031 -0.00020 0.00000 0.00407 0.00411 2.02442 A33 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A34 1.93066 -0.00058 0.00000 -0.00578 -0.00575 1.92491 A35 1.88200 0.00060 0.00000 0.00299 0.00302 1.88501 A36 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A37 1.90290 0.00005 0.00000 0.00061 0.00064 1.90354 A38 1.83796 -0.00014 0.00000 0.00028 0.00027 1.83823 A39 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A40 1.93630 0.00054 0.00000 0.00178 0.00178 1.93808 A41 1.90289 0.00005 0.00000 0.00062 0.00065 1.90354 A42 1.93066 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A43 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A44 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A45 1.70538 0.00112 0.00000 0.00249 0.00252 1.70790 A46 1.64946 0.00032 0.00000 -0.00910 -0.00918 1.64027 A47 1.71557 0.00007 0.00000 0.01323 0.01332 1.72889 A48 2.10053 -0.00011 0.00000 0.00308 0.00315 2.10368 A49 2.08889 -0.00032 0.00000 -0.00971 -0.00981 2.07908 A50 2.02029 -0.00020 0.00000 0.00407 0.00411 2.02439 D1 1.94126 0.00147 0.00000 0.06292 0.06290 2.00417 D2 -2.19295 -0.00124 0.00000 0.02881 0.02877 -2.16418 D3 -0.13271 -0.00015 0.00000 0.05050 0.05050 -0.08221 D4 -1.94143 -0.00147 0.00000 -0.06282 -0.06280 -2.00422 D5 2.19280 0.00124 0.00000 -0.02872 -0.02868 2.16413 D6 0.13257 0.00015 0.00000 -0.05042 -0.05041 0.08216 D7 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00007 D8 2.56847 -0.00234 0.00000 -0.00315 -0.00316 2.56531 D9 -1.78035 -0.00026 0.00000 0.00927 0.00922 -1.77113 D10 -2.56876 0.00234 0.00000 0.00329 0.00330 -2.56546 D11 -0.00023 0.00000 0.00000 0.00015 0.00015 -0.00008 D12 1.93412 0.00208 0.00000 0.01257 0.01254 1.94666 D13 1.77993 0.00026 0.00000 -0.00914 -0.00909 1.77084 D14 -1.93472 -0.00208 0.00000 -0.01228 -0.01224 -1.94696 D15 -0.00036 0.00000 0.00000 0.00015 0.00015 -0.00022 D16 -0.08299 -0.00001 0.00000 0.03181 0.03170 -0.05129 D17 -2.75038 0.00275 0.00000 0.05686 0.05713 -2.69326 D18 1.90305 0.00032 0.00000 0.03262 0.03259 1.93564 D19 0.99598 -0.00028 0.00000 -0.00287 -0.00283 0.99315 D20 -1.12421 -0.00043 0.00000 -0.00458 -0.00459 -1.12881 D21 3.11922 -0.00031 0.00000 -0.00904 -0.00902 3.11020 D22 -3.00066 -0.00161 0.00000 -0.04071 -0.04071 -3.04136 D23 1.16234 -0.00176 0.00000 -0.04242 -0.04247 1.11987 D24 -0.87742 -0.00164 0.00000 -0.04688 -0.04690 -0.92431 D25 -1.01247 -0.00004 0.00000 -0.00879 -0.00861 -1.02108 D26 -3.13266 -0.00020 0.00000 -0.01050 -0.01037 3.14015 D27 1.11077 -0.00007 0.00000 -0.01496 -0.01480 1.09597 D28 0.08336 0.00001 0.00000 -0.03204 -0.03194 0.05143 D29 2.75058 -0.00275 0.00000 -0.05694 -0.05721 2.69337 D30 -1.90269 -0.00032 0.00000 -0.03280 -0.03277 -1.93546 D31 -0.99532 0.00027 0.00000 0.00261 0.00257 -0.99275 D32 1.12485 0.00043 0.00000 0.00432 0.00433 1.12918 D33 -3.11857 0.00030 0.00000 0.00878 0.00876 -3.10981 D34 3.00131 0.00161 0.00000 0.04043 0.04042 3.04173 D35 -1.16171 0.00176 0.00000 0.04214 0.04218 -1.11953 D36 0.87806 0.00164 0.00000 0.04660 0.04662 0.92468 D37 1.01310 0.00004 0.00000 0.00852 0.00835 1.02144 D38 3.13327 0.00019 0.00000 0.01023 0.01011 -3.13981 D39 -1.11015 0.00007 0.00000 0.01470 0.01454 -1.09561 D40 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D41 2.92323 -0.00073 0.00000 -0.03067 -0.03073 2.89250 D42 -2.92320 0.00073 0.00000 0.03057 0.03063 -2.89257 D43 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D44 -1.14263 0.00029 0.00000 -0.00342 -0.00334 -1.14597 D45 0.60019 0.00134 0.00000 -0.01192 -0.01191 0.58828 D46 -2.96071 -0.00040 0.00000 -0.01790 -0.01784 -2.97854 D47 1.77958 -0.00043 0.00000 -0.03386 -0.03380 1.74578 D48 -2.76079 0.00062 0.00000 -0.04236 -0.04237 -2.80315 D49 -0.03850 -0.00112 0.00000 -0.04834 -0.04829 -0.08679 D50 1.14264 -0.00029 0.00000 0.00344 0.00336 1.14601 D51 -0.60031 -0.00134 0.00000 0.01200 0.01199 -0.58832 D52 2.96078 0.00040 0.00000 0.01785 0.01778 2.97856 D53 -1.77960 0.00043 0.00000 0.03389 0.03383 -1.74577 D54 2.76064 -0.00062 0.00000 0.04244 0.04245 2.80309 D55 0.03854 0.00112 0.00000 0.04829 0.04825 0.08678 D56 -1.20477 -0.00033 0.00000 -0.01006 -0.01000 -1.21478 D57 0.97518 -0.00039 0.00000 -0.01198 -0.01195 0.96323 D58 2.97647 -0.00051 0.00000 -0.01301 -0.01297 2.96350 D59 0.56980 0.00117 0.00000 -0.01223 -0.01221 0.55759 D60 2.74975 0.00111 0.00000 -0.01416 -0.01416 2.73559 D61 -1.53215 0.00098 0.00000 -0.01519 -0.01518 -1.54733 D62 -2.97556 -0.00053 0.00000 -0.02104 -0.02103 -2.99659 D63 -0.79560 -0.00059 0.00000 -0.02296 -0.02298 -0.81858 D64 1.20568 -0.00072 0.00000 -0.02399 -0.02400 1.18169 D65 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D66 2.17669 -0.00067 0.00000 -0.00607 -0.00610 2.17059 D67 -2.09015 -0.00050 0.00000 -0.00435 -0.00436 -2.09451 D68 -2.17710 0.00067 0.00000 0.00607 0.00610 -2.17101 D69 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D70 2.01615 0.00017 0.00000 0.00170 0.00172 2.01787 D71 2.08970 0.00050 0.00000 0.00437 0.00437 2.09408 D72 -2.01657 -0.00017 0.00000 -0.00172 -0.00174 -2.01831 D73 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D74 1.20488 0.00033 0.00000 0.01015 0.01009 1.21497 D75 -0.56945 -0.00117 0.00000 0.01219 0.01217 -0.55728 D76 2.97571 0.00053 0.00000 0.02112 0.02112 2.99683 D77 -0.97510 0.00039 0.00000 0.01210 0.01207 -0.96303 D78 -2.74943 -0.00111 0.00000 0.01414 0.01414 -2.73529 D79 0.79573 0.00059 0.00000 0.02307 0.02309 0.81882 D80 -2.97636 0.00052 0.00000 0.01311 0.01308 -2.96329 D81 1.53249 -0.00098 0.00000 0.01516 0.01515 1.54764 D82 -1.20553 0.00072 0.00000 0.02409 0.02410 -1.18143 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217470 0.001800 NO RMS Displacement 0.035024 0.001200 NO Predicted change in Energy=-9.748560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033297 -0.080065 -0.086059 2 6 0 -1.818415 0.610533 -1.284870 3 6 0 -1.818324 -0.771528 -1.284487 4 1 0 -0.066157 -0.079801 1.010658 5 1 0 -2.180769 1.266401 -2.063146 6 1 0 -2.180652 -1.427862 -2.062381 7 1 0 1.010177 -0.080058 -0.433445 8 8 0 -0.706348 -1.229420 -0.589192 9 8 0 -0.706554 1.068936 -0.589735 10 6 0 -3.225975 0.625842 1.181246 11 6 0 -3.225683 -0.785274 1.181807 12 6 0 -3.585205 -1.445887 0.020626 13 6 0 -4.630152 -0.859754 -0.905998 14 6 0 -4.630336 0.698093 -0.906748 15 6 0 -3.585718 1.285377 0.019522 16 1 0 -2.733471 1.166957 1.985731 17 1 0 -2.732935 -1.325540 1.986714 18 1 0 -3.442800 -2.523540 -0.041712 19 1 0 -4.501976 -1.254590 -1.922809 20 1 0 -4.502034 1.091990 -1.923910 21 1 0 -3.443745 2.363037 -0.043680 22 1 0 -5.615551 1.057019 -0.578532 23 1 0 -5.615209 -1.218597 -0.577217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258478 0.000000 3 C 2.258467 1.382061 0.000000 4 H 1.097209 2.969246 2.969220 0.000000 5 H 3.214573 1.080359 2.211522 3.966373 0.000000 6 H 3.214583 2.211514 1.080359 3.966350 2.694263 7 H 1.099780 3.033608 3.033616 1.801091 3.827664 8 O 1.423783 2.259665 1.389097 2.071470 3.252011 9 O 1.423786 1.389094 2.259651 2.071464 2.093619 10 C 3.506788 2.839576 3.164485 3.242142 3.468263 11 C 3.506584 3.164360 2.839622 3.241850 3.978810 12 C 3.806955 3.009108 2.297814 3.902571 3.697439 13 C 4.734057 3.195490 2.838559 5.011183 3.443690 14 C 4.734113 2.838581 3.195291 5.011317 2.767781 15 C 3.807266 2.297872 3.009150 3.902996 2.512320 16 H 3.624681 3.441477 3.910184 3.101570 4.087636 17 H 3.624313 3.909986 3.441540 3.101009 4.839877 18 H 4.194907 3.742523 2.693131 4.298961 4.476892 19 H 4.972148 3.329737 2.800498 5.446269 3.429736 20 H 4.972024 2.800354 3.329243 5.446264 2.331969 21 H 4.195438 2.693236 3.742605 4.299673 2.622205 22 H 5.718133 3.887995 4.273276 5.883337 3.747752 23 H 5.717975 4.273422 3.887986 5.883042 4.492058 6 7 8 9 10 6 H 0.000000 7 H 3.827715 0.000000 8 O 2.093618 2.071653 0.000000 9 O 3.252023 2.071661 2.298355 0.000000 10 C 3.978884 4.588084 3.595131 3.111300 0.000000 11 C 3.468395 4.587906 3.111390 3.594782 1.411116 12 C 2.512372 4.815517 2.950687 3.870853 2.401696 13 C 2.767674 5.713541 3.953892 4.383434 2.921523 14 C 3.443273 5.713574 4.383358 3.953996 2.517373 15 C 3.697324 4.815792 3.871112 2.950869 1.383475 16 H 4.840031 4.628429 4.059812 3.278875 1.087457 17 H 4.087867 4.628097 3.278961 4.059288 2.167893 18 H 2.622333 5.094415 3.076142 4.548983 3.385446 19 H 2.331962 5.829370 4.023178 4.645544 3.846993 20 H 3.428942 5.829207 4.645174 4.023210 3.389338 21 H 4.476771 5.094905 4.549359 3.076538 2.136753 22 H 4.491656 6.724156 5.415551 4.909024 2.998800 23 H 3.747758 6.724038 4.908888 5.415520 3.493220 11 12 13 14 15 11 C 0.000000 12 C 1.383476 0.000000 13 C 2.517342 1.514629 0.000000 14 C 2.921556 2.559096 1.557847 0.000000 15 C 2.401692 2.731265 2.559105 1.514630 0.000000 16 H 2.167896 3.378467 4.008373 3.490610 2.146235 17 H 1.087457 2.146240 3.490584 4.008409 3.378457 18 H 2.136751 1.088807 2.219229 3.540826 3.812089 19 H 3.389369 2.157314 1.098284 2.204955 3.326201 20 H 3.846904 3.326051 2.204963 1.098287 2.157304 21 H 3.385444 3.812093 3.540839 2.219217 1.088808 22 H 3.493466 3.278084 2.179969 1.098727 2.128388 23 H 2.998628 2.128378 1.098728 2.179970 3.277929 16 17 18 19 20 16 H 0.000000 17 H 2.492497 0.000000 18 H 4.270063 2.460411 0.000000 19 H 4.926274 4.291726 2.504119 0.000000 20 H 4.291704 4.926169 4.211496 2.346580 0.000000 21 H 2.460408 4.270053 4.886577 4.211674 2.504157 22 H 3.859263 4.535036 4.222490 2.896665 1.746764 23 H 4.534753 3.859104 2.590174 1.746770 2.896818 21 22 23 21 H 0.000000 22 H 2.590075 0.000000 23 H 4.222324 2.275617 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 2.473618 0.000009 0.346772 2 6 0 0.743361 0.690994 -0.929736 3 6 0 0.743353 -0.691067 -0.929656 4 1 0 2.392240 0.000034 1.440959 5 1 0 0.415854 1.347058 -1.723143 6 1 0 0.415778 -1.347205 -1.722974 7 1 0 3.531448 0.000020 0.045919 8 8 0 1.823432 -1.149188 -0.185919 9 8 0 1.823386 1.149167 -0.185959 10 6 0 -0.771991 0.705858 1.471655 11 6 0 -0.771807 -0.705258 1.471915 12 6 0 -1.079612 -1.365591 0.295810 13 6 0 -2.082479 -0.779182 -0.676034 14 6 0 -2.082537 0.778665 -0.676444 15 6 0 -1.079914 1.365674 0.295292 16 1 0 -0.315550 1.246762 2.297275 17 1 0 -0.315206 -1.245735 2.297726 18 1 0 -0.934650 -2.443240 0.239597 19 1 0 -1.909439 -1.173803 -1.686262 20 1 0 -1.909309 1.172777 -1.686842 21 1 0 -0.935217 2.443337 0.238677 22 1 0 -3.081295 1.137587 -0.392084 23 1 0 -3.081147 -1.138029 -0.391262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282001 1.0116561 0.9431936 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 650.1565152493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000091 0.008543 0.000023 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149213 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.000492293 -0.000001053 0.000082540 2 6 -0.000665354 0.001226092 0.000485394 3 6 -0.000667285 -0.001225181 0.000491266 4 1 0.000191565 -0.000000104 -0.000208425 5 1 0.000239560 -0.000255434 -0.000524129 6 1 0.000240347 0.000254420 -0.000524450 7 1 0.000063422 0.000000037 -0.000240792 8 8 0.000625002 0.000158014 0.000094996 9 8 0.000620660 -0.000156419 0.000094443 10 6 -0.000393801 -0.000458877 0.000593640 11 6 -0.000393061 0.000458752 0.000594825 12 6 0.000535352 0.000003063 -0.000934312 13 6 -0.000502339 -0.000108914 0.000202925 14 6 -0.000500554 0.000110093 0.000201743 15 6 0.000535875 -0.000004301 -0.000932561 16 1 -0.000031277 -0.000000662 0.000052885 17 1 -0.000031232 0.000000470 0.000052771 18 1 -0.000220544 -0.000046301 0.000260739 19 1 0.000090581 0.000019352 0.000022577 20 1 0.000090536 -0.000019489 0.000022765 21 1 -0.000219678 0.000046314 0.000261108 22 1 -0.000050036 0.000021820 -0.000074980 23 1 -0.000050033 -0.000021693 -0.000074967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226092 RMS 0.000400017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850929 RMS 0.000235490 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09197 0.09510 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19023 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41536 0.41738 0.43848 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.56207 -0.56205 -0.17465 0.17461 0.15436 D29 R5 D45 D51 D59 1 -0.15433 0.12449 0.11764 -0.11764 0.11194 RFO step: Lambda0=7.304213644D-06 Lambda=-1.89257821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395025 RMS(Int)= 0.00047451 Iteration 2 RMS(Cart)= 0.00056876 RMS(Int)= 0.00011875 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R2 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R3 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R4 2.69057 0.00008 0.00000 -0.00002 -0.00004 2.69053 R5 2.61172 0.00085 0.00000 0.00048 0.00047 2.61219 R6 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R7 2.62501 0.00072 0.00000 0.00074 0.00075 2.62575 R8 4.34235 0.00051 0.00000 0.02137 0.02137 4.36372 R9 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R10 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 R11 4.34224 0.00051 0.00000 0.02127 0.02126 4.36350 R12 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R13 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R14 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R15 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R17 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R18 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R22 2.86224 0.00018 0.00000 0.00063 0.00066 2.86290 R23 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R24 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R25 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91529 A3 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91528 A4 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91551 A5 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22346 -0.00006 0.00000 -0.00599 -0.00593 2.21753 A8 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A9 1.86876 -0.00012 0.00000 -0.00118 -0.00117 1.86759 A10 2.01376 0.00004 0.00000 0.00358 0.00369 2.01745 A11 1.54347 -0.00001 0.00000 0.00365 0.00361 1.54709 A12 1.80763 0.00078 0.00000 0.00148 0.00160 1.80923 A13 2.22345 -0.00006 0.00000 -0.00601 -0.00595 2.21750 A14 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90698 A15 1.86877 -0.00012 0.00000 -0.00114 -0.00113 1.86764 A16 2.01376 0.00004 0.00000 0.00357 0.00368 2.01743 A17 1.54358 -0.00001 0.00000 0.00364 0.00360 1.54718 A18 1.80750 0.00078 0.00000 0.00157 0.00169 1.80919 A19 1.86418 0.00037 0.00000 0.00225 0.00143 1.86561 A20 1.86420 0.00037 0.00000 0.00223 0.00142 1.86561 A21 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A22 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A23 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A24 2.06817 0.00000 0.00000 0.00064 0.00066 2.06883 A25 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A26 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A27 1.70798 0.00034 0.00000 -0.00026 -0.00023 1.70775 A28 1.64029 -0.00002 0.00000 -0.00099 -0.00104 1.63926 A29 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73455 A30 2.10364 -0.00013 0.00000 0.00024 0.00023 2.10387 A31 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A32 2.02442 0.00000 0.00000 -0.00025 -0.00022 2.02420 A33 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A34 1.92491 -0.00007 0.00000 -0.00137 -0.00136 1.92355 A35 1.88501 0.00007 0.00000 0.00082 0.00083 1.88584 A36 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93702 A37 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A38 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A39 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A40 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A41 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A42 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A43 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A44 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83819 A45 1.70790 0.00034 0.00000 -0.00023 -0.00020 1.70770 A46 1.64027 -0.00002 0.00000 -0.00102 -0.00106 1.63921 A47 1.72889 -0.00001 0.00000 0.00566 0.00567 1.73457 A48 2.10368 -0.00013 0.00000 0.00022 0.00021 2.10389 A49 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A50 2.02439 0.00000 0.00000 -0.00022 -0.00019 2.02420 D1 2.00417 0.00016 0.00000 0.06485 0.06475 2.06892 D2 -2.16418 0.00022 0.00000 0.06458 0.06467 -2.09951 D3 -0.08221 0.00009 0.00000 0.06713 0.06712 -0.01509 D4 -2.00422 -0.00016 0.00000 -0.06482 -0.06473 -2.06895 D5 2.16413 -0.00022 0.00000 -0.06455 -0.06464 2.09949 D6 0.08216 -0.00009 0.00000 -0.06710 -0.06709 0.01507 D7 -0.00007 0.00000 0.00000 0.00016 0.00016 0.00009 D8 2.56531 -0.00058 0.00000 -0.00233 -0.00236 2.56294 D9 -1.77113 0.00014 0.00000 -0.00095 -0.00094 -1.77207 D10 -2.56546 0.00058 0.00000 0.00254 0.00257 -2.56289 D11 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00004 D12 1.94666 0.00071 0.00000 0.00143 0.00147 1.94813 D13 1.77084 -0.00014 0.00000 0.00127 0.00126 1.77210 D14 -1.94696 -0.00071 0.00000 -0.00122 -0.00127 -1.94823 D15 -0.00022 0.00000 0.00000 0.00016 0.00016 -0.00006 D16 -0.05129 0.00006 0.00000 0.04190 0.04190 -0.00939 D17 -2.69326 0.00058 0.00000 0.04732 0.04738 -2.64588 D18 1.93564 0.00018 0.00000 0.04141 0.04139 1.97703 D19 0.99315 -0.00011 0.00000 -0.00033 -0.00037 0.99278 D20 -1.12881 -0.00003 0.00000 -0.00031 -0.00034 -1.12914 D21 3.11020 -0.00003 0.00000 -0.00077 -0.00082 3.10937 D22 -3.04136 -0.00020 0.00000 -0.00562 -0.00560 -3.04696 D23 1.11987 -0.00012 0.00000 -0.00560 -0.00557 1.11430 D24 -0.92431 -0.00012 0.00000 -0.00605 -0.00605 -0.93036 D25 -1.02108 -0.00009 0.00000 -0.00086 -0.00072 -1.02180 D26 3.14015 -0.00001 0.00000 -0.00084 -0.00069 3.13946 D27 1.09597 -0.00001 0.00000 -0.00130 -0.00117 1.09480 D28 0.05143 -0.00006 0.00000 -0.04197 -0.04197 0.00945 D29 2.69337 -0.00058 0.00000 -0.04750 -0.04755 2.64583 D30 -1.93546 -0.00018 0.00000 -0.04156 -0.04154 -1.97700 D31 -0.99275 0.00011 0.00000 0.00004 0.00008 -0.99267 D32 1.12918 0.00003 0.00000 0.00004 0.00006 1.12924 D33 -3.10981 0.00003 0.00000 0.00048 0.00053 -3.10927 D34 3.04173 0.00020 0.00000 0.00535 0.00533 3.04706 D35 -1.11953 0.00012 0.00000 0.00534 0.00531 -1.11421 D36 0.92468 0.00012 0.00000 0.00578 0.00578 0.93046 D37 1.02144 0.00009 0.00000 0.00060 0.00046 1.02190 D38 -3.13981 0.00001 0.00000 0.00059 0.00044 -3.13937 D39 -1.09561 0.00001 0.00000 0.00104 0.00091 -1.09470 D40 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D41 2.89250 -0.00002 0.00000 0.00248 0.00247 2.89497 D42 -2.89257 0.00002 0.00000 -0.00244 -0.00242 -2.89499 D43 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D44 -1.14597 0.00008 0.00000 -0.00130 -0.00126 -1.14724 D45 0.58828 0.00023 0.00000 -0.00259 -0.00259 0.58569 D46 -2.97854 -0.00011 0.00000 -0.00733 -0.00731 -2.98586 D47 1.74578 0.00005 0.00000 0.00107 0.00109 1.74687 D48 -2.80315 0.00020 0.00000 -0.00022 -0.00024 -2.80339 D49 -0.08679 -0.00014 0.00000 -0.00497 -0.00496 -0.09175 D50 1.14601 -0.00008 0.00000 0.00130 0.00126 1.14727 D51 -0.58832 -0.00023 0.00000 0.00258 0.00258 -0.58574 D52 2.97856 0.00011 0.00000 0.00735 0.00733 2.98589 D53 -1.74577 -0.00005 0.00000 -0.00103 -0.00105 -1.74682 D54 2.80309 -0.00020 0.00000 0.00025 0.00026 2.80336 D55 0.08678 0.00014 0.00000 0.00503 0.00502 0.09180 D56 -1.21478 -0.00014 0.00000 -0.00172 -0.00174 -1.21651 D57 0.96323 -0.00016 0.00000 -0.00384 -0.00384 0.95938 D58 2.96350 -0.00016 0.00000 -0.00414 -0.00415 2.95935 D59 0.55759 0.00022 0.00000 -0.00260 -0.00261 0.55498 D60 2.73559 0.00020 0.00000 -0.00472 -0.00471 2.73087 D61 -1.54733 0.00020 0.00000 -0.00502 -0.00502 -1.55234 D62 -2.99659 -0.00011 0.00000 -0.00759 -0.00759 -3.00418 D63 -0.81858 -0.00014 0.00000 -0.00970 -0.00970 -0.82829 D64 1.18169 -0.00013 0.00000 -0.01000 -0.01001 1.17168 D65 -0.00020 0.00000 0.00000 0.00010 0.00010 -0.00010 D66 2.17059 -0.00007 0.00000 -0.00218 -0.00218 2.16841 D67 -2.09451 -0.00007 0.00000 -0.00207 -0.00206 -2.09657 D68 -2.17101 0.00007 0.00000 0.00240 0.00240 -2.16861 D69 -0.00022 0.00000 0.00000 0.00012 0.00012 -0.00010 D70 2.01787 0.00000 0.00000 0.00023 0.00023 2.01810 D71 2.09408 0.00007 0.00000 0.00229 0.00228 2.09636 D72 -2.01831 0.00000 0.00000 0.00000 0.00000 -2.01831 D73 -0.00022 0.00000 0.00000 0.00012 0.00012 -0.00011 D74 1.21497 0.00014 0.00000 0.00160 0.00161 1.21658 D75 -0.55728 -0.00022 0.00000 0.00245 0.00246 -0.55482 D76 2.99683 0.00011 0.00000 0.00742 0.00743 3.00425 D77 -0.96303 0.00016 0.00000 0.00371 0.00372 -0.95931 D78 -2.73529 -0.00020 0.00000 0.00457 0.00457 -2.73072 D79 0.81882 0.00014 0.00000 0.00953 0.00954 0.82836 D80 -2.96329 0.00016 0.00000 0.00401 0.00401 -2.95927 D81 1.54764 -0.00020 0.00000 0.00486 0.00486 1.55251 D82 -1.18143 0.00013 0.00000 0.00983 0.00983 -1.17160 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178854 0.001800 NO RMS Displacement 0.023908 0.001200 NO Predicted change in Energy=-9.472526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002266 -0.079969 -0.105245 2 6 0 -1.811443 0.610588 -1.270340 3 6 0 -1.811327 -0.771724 -1.269818 4 1 0 0.028489 -0.079563 0.991380 5 1 0 -2.167997 1.261550 -2.056023 6 1 0 -2.167712 -1.423309 -2.055065 7 1 0 1.020243 -0.080013 -0.513145 8 8 0 -0.704180 -1.229744 -0.566151 9 8 0 -0.704411 1.069337 -0.566983 10 6 0 -3.249031 0.625981 1.189474 11 6 0 -3.248810 -0.785509 1.190026 12 6 0 -3.598890 -1.446804 0.026590 13 6 0 -4.634254 -0.859904 -0.910820 14 6 0 -4.634441 0.698322 -0.911479 15 6 0 -3.599312 1.286268 0.025533 16 1 0 -2.764774 1.166619 1.999276 17 1 0 -2.764370 -1.325361 2.000242 18 1 0 -3.461569 -2.525527 -0.029625 19 1 0 -4.493170 -1.253619 -1.926389 20 1 0 -4.493350 1.091214 -1.927367 21 1 0 -3.462294 2.364985 -0.031531 22 1 0 -5.623283 1.058558 -0.595614 23 1 0 -5.622976 -1.220109 -0.594544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259964 0.000000 3 C 2.259968 1.382312 0.000000 4 H 1.097056 2.996170 2.996168 0.000000 5 H 3.208676 1.080824 2.208967 3.988709 0.000000 6 H 3.208663 2.208949 1.080826 3.988706 2.684859 7 H 1.100867 3.011432 3.011446 1.801991 3.787498 8 O 1.423763 2.260252 1.389499 2.070174 3.251005 9 O 1.423767 1.389489 2.260253 2.070171 2.096728 10 C 3.565971 2.849137 3.173120 3.358448 3.479344 11 C 3.565889 3.173092 2.849102 3.358349 3.986909 12 C 3.849847 3.018254 2.309067 3.994752 3.704040 13 C 4.765770 3.203102 2.847029 5.095926 3.448838 14 C 4.765794 2.847068 3.203032 5.095968 2.776788 15 C 3.849993 2.309179 3.018304 3.994908 2.526292 16 H 3.689775 3.450855 3.918318 3.220425 4.100075 17 H 3.689620 3.918249 3.450811 3.220229 4.847789 18 H 4.237127 3.754664 2.708727 4.382430 4.485707 19 H 4.986204 3.331265 2.802782 5.507919 3.427727 20 H 4.986144 2.802732 3.331089 5.507887 2.335130 21 H 4.237337 2.708849 3.754729 4.382662 2.644115 22 H 5.756087 3.896929 4.281996 5.979665 3.756728 23 H 5.756015 4.282048 3.896885 5.979553 4.497937 6 7 8 9 10 6 H 0.000000 7 H 3.787482 0.000000 8 O 2.096726 2.073241 0.000000 9 O 3.250987 2.073243 2.299081 0.000000 10 C 3.986963 4.650166 3.605857 3.123587 0.000000 11 C 3.479394 4.650090 3.123563 3.605759 1.411490 12 C 2.526284 4.847249 2.962736 3.880889 2.402319 13 C 2.776789 5.721863 3.962457 4.391339 2.921973 14 C 3.448747 5.721882 4.391315 3.962507 2.517657 15 C 3.704075 4.847390 3.881005 2.962868 1.383269 16 H 4.847875 4.710913 4.070629 3.292453 1.087463 17 H 4.100135 4.710764 3.292400 4.070461 2.167944 18 H 2.644118 5.128447 3.093559 4.562205 3.385761 19 H 2.335189 5.811397 4.025824 4.647451 3.845696 20 H 3.427495 5.811326 4.647318 4.025814 3.388136 21 H 4.485733 5.128656 4.562356 3.093757 2.135525 22 H 4.497848 6.740889 5.425383 4.918967 3.001788 23 H 3.756762 6.740831 4.918888 5.425366 3.496624 11 12 13 14 15 11 C 0.000000 12 C 1.383275 0.000000 13 C 2.517646 1.514981 0.000000 14 C 2.921994 2.560059 1.558226 0.000000 15 C 2.402322 2.733072 2.560061 1.514980 0.000000 16 H 2.167944 3.378937 4.008792 3.491054 2.146260 17 H 1.087462 2.146270 3.491045 4.008813 3.378936 18 H 2.135527 1.088881 2.219459 3.542104 3.814681 19 H 3.388155 2.156660 1.098316 2.204558 3.325659 20 H 3.845661 3.325589 2.204560 1.098316 2.156657 21 H 3.385762 3.814678 3.542110 2.219459 1.088880 22 H 3.496743 3.280570 2.181290 1.098795 2.129351 23 H 3.001704 2.129347 1.098794 2.181290 3.280493 16 17 18 19 20 16 H 0.000000 17 H 2.491980 0.000000 18 H 4.270117 2.459033 0.000000 19 H 4.925013 4.290958 2.505926 0.000000 20 H 4.290943 4.924969 4.212697 2.344833 0.000000 21 H 2.459023 4.270112 4.890512 4.212776 2.505945 22 H 3.862151 4.538163 4.223626 2.897288 1.746821 23 H 4.538027 3.862075 2.587457 1.746825 2.897359 21 22 23 21 H 0.000000 22 H 2.587434 0.000000 23 H 4.223556 2.278667 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 2.507103 0.000017 0.327115 2 6 0 0.753178 0.691141 -0.919293 3 6 0 0.753161 -0.691171 -0.919242 4 1 0 2.487654 0.000047 1.423999 5 1 0 0.432995 1.342403 -1.720243 6 1 0 0.433023 -1.342456 -1.720195 7 1 0 3.547203 0.000013 -0.033577 8 8 0 1.826919 -1.149536 -0.165815 9 8 0 1.826909 1.149545 -0.165868 10 6 0 -0.795441 0.705835 1.472180 11 6 0 -0.795358 -0.705655 1.472256 12 6 0 -1.091896 -1.366521 0.293795 13 6 0 -2.083242 -0.779205 -0.689799 14 6 0 -2.083274 0.779022 -0.689932 15 6 0 -1.092052 1.366550 0.293659 16 1 0 -0.348696 1.246152 2.303475 17 1 0 -0.348535 -1.245828 2.303602 18 1 0 -0.952232 -2.445238 0.243552 19 1 0 -1.895874 -1.172589 -1.697985 20 1 0 -1.895822 1.172245 -1.698166 21 1 0 -0.952481 2.445274 0.243294 22 1 0 -3.085504 1.139244 -0.419514 23 1 0 -3.085427 -1.139423 -0.419213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294081 1.0021278 0.9342802 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 648.8474487200 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000055 0.002195 0.000009 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276817 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012536 -0.000000163 0.000305506 2 6 0.000091524 -0.000198476 -0.000087556 3 6 0.000093672 0.000198842 -0.000088456 4 1 0.000162851 -0.000000168 -0.000376366 5 1 -0.000047623 0.000072171 0.000104232 6 1 -0.000049342 -0.000072472 0.000105396 7 1 -0.000007659 0.000000013 -0.000180739 8 8 -0.000054341 0.000158975 0.000188462 9 8 -0.000055765 -0.000158384 0.000188546 10 6 -0.000113531 0.000066238 -0.000097600 11 6 -0.000114692 -0.000067134 -0.000099967 12 6 -0.000053560 -0.000023371 0.000091756 13 6 0.000069318 0.000080194 -0.000036177 14 6 0.000069209 -0.000079525 -0.000035988 15 6 -0.000053266 0.000023317 0.000089138 16 1 0.000005811 0.000015783 -0.000026865 17 1 0.000005474 -0.000016106 -0.000026633 18 1 0.000002831 0.000012805 -0.000034651 19 1 -0.000024789 0.000015421 0.000009780 20 1 -0.000024686 -0.000015147 0.000009638 21 1 0.000002256 -0.000012660 -0.000034343 22 1 0.000041963 -0.000015370 0.000016366 23 1 0.000041809 0.000015219 0.000016521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376366 RMS 0.000099584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371254 RMS 0.000069732 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 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19000 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32074 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39111 Eigenvalues --- 0.41534 0.41724 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.56184 -0.56180 -0.17442 0.17439 0.15276 D29 R5 D45 D51 D59 1 -0.15274 0.12459 0.11762 -0.11761 0.11190 RFO step: Lambda0=2.242057800D-07 Lambda=-1.56435633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941610 RMS(Int)= 0.00175921 Iteration 2 RMS(Cart)= 0.00212130 RMS(Int)= 0.00049864 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R2 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 R3 2.69052 -0.00011 0.00000 -0.00269 -0.00277 2.68775 R4 2.69053 -0.00011 0.00000 -0.00275 -0.00283 2.68770 R5 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R6 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R7 2.62575 0.00005 0.00000 0.00008 0.00012 2.62588 R8 4.36372 0.00002 0.00000 -0.00353 -0.00356 4.36015 R9 2.04247 -0.00002 0.00000 0.00054 0.00054 2.04301 R10 2.62577 0.00005 0.00000 -0.00003 0.00001 2.62578 R11 4.36350 0.00002 0.00000 -0.00255 -0.00259 4.36092 R12 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66696 R13 2.61400 -0.00015 0.00000 0.00003 -0.00005 2.61395 R14 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R15 2.61401 -0.00015 0.00000 -0.00003 -0.00011 2.61390 R16 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R17 2.86290 -0.00005 0.00000 -0.00015 -0.00004 2.86286 R18 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R21 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R22 2.86290 -0.00005 0.00000 -0.00013 -0.00001 2.86289 R23 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R24 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R25 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 A1 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A2 1.91529 0.00006 0.00000 -0.00202 -0.00131 1.91398 A3 1.91528 0.00006 0.00000 -0.00196 -0.00125 1.91402 A4 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91822 A5 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A6 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A7 2.21753 0.00009 0.00000 0.00076 0.00100 2.21853 A8 1.90699 -0.00006 0.00000 -0.00076 -0.00165 1.90534 A9 1.86759 0.00000 0.00000 0.00023 0.00025 1.86784 A10 2.01745 -0.00004 0.00000 0.00401 0.00448 2.02193 A11 1.54709 -0.00014 0.00000 -0.00079 -0.00090 1.54619 A12 1.80923 0.00017 0.00000 -0.00684 -0.00631 1.80292 A13 2.21750 0.00009 0.00000 0.00094 0.00118 2.21868 A14 1.90698 -0.00006 0.00000 -0.00068 -0.00157 1.90541 A15 1.86764 0.00000 0.00000 -0.00003 -0.00001 1.86764 A16 2.01743 -0.00004 0.00000 0.00410 0.00457 2.02200 A17 1.54718 -0.00014 0.00000 -0.00120 -0.00131 1.54587 A18 1.80919 0.00017 0.00000 -0.00678 -0.00625 1.80294 A19 1.86561 0.00010 0.00000 0.00169 -0.00175 1.86386 A20 1.86561 0.00011 0.00000 0.00171 -0.00173 1.86388 A21 2.06884 0.00000 0.00000 -0.00019 -0.00011 2.06873 A22 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A23 2.09677 -0.00003 0.00000 0.00041 0.00037 2.09713 A24 2.06883 0.00000 0.00000 -0.00013 -0.00005 2.06878 A25 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A26 2.09677 -0.00003 0.00000 0.00038 0.00034 2.09711 A27 1.70775 0.00006 0.00000 -0.00308 -0.00296 1.70479 A28 1.63926 -0.00007 0.00000 0.00208 0.00191 1.64117 A29 1.73455 0.00000 0.00000 0.00170 0.00173 1.73627 A30 2.10387 -0.00002 0.00000 0.00074 0.00071 2.10458 A31 2.07728 0.00002 0.00000 -0.00007 -0.00018 2.07711 A32 2.02420 0.00000 0.00000 -0.00090 -0.00075 2.02345 A33 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A34 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A35 1.88584 -0.00003 0.00000 0.00005 0.00007 1.88590 A36 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A37 1.90480 0.00000 0.00000 0.00031 0.00029 1.90510 A38 1.83820 0.00001 0.00000 -0.00010 -0.00011 1.83809 A39 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A40 1.93703 -0.00001 0.00000 -0.00006 -0.00002 1.93700 A41 1.90480 0.00000 0.00000 0.00032 0.00030 1.90511 A42 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A43 1.88584 -0.00003 0.00000 0.00002 0.00003 1.88588 A44 1.83819 0.00001 0.00000 -0.00007 -0.00008 1.83811 A45 1.70770 0.00006 0.00000 -0.00285 -0.00273 1.70497 A46 1.63921 -0.00007 0.00000 0.00228 0.00211 1.64132 A47 1.73457 0.00000 0.00000 0.00168 0.00171 1.73628 A48 2.10389 -0.00002 0.00000 0.00063 0.00059 2.10449 A49 2.07729 0.00002 0.00000 -0.00010 -0.00021 2.07708 A50 2.02420 0.00000 0.00000 -0.00093 -0.00078 2.02342 D1 2.06892 0.00016 0.00000 0.13471 0.13429 2.20321 D2 -2.09951 0.00019 0.00000 0.13392 0.13430 -1.96521 D3 -0.01509 0.00010 0.00000 0.13791 0.13781 0.12273 D4 -2.06895 -0.00016 0.00000 -0.13456 -0.13414 -2.20309 D5 2.09949 -0.00019 0.00000 -0.13380 -0.13418 1.96530 D6 0.01507 -0.00010 0.00000 -0.13779 -0.13770 -0.12263 D7 0.00009 0.00000 0.00000 -0.00049 -0.00049 -0.00040 D8 2.56294 -0.00003 0.00000 0.00888 0.00868 2.57162 D9 -1.77207 0.00014 0.00000 0.00069 0.00071 -1.77136 D10 -2.56289 0.00003 0.00000 -0.00918 -0.00897 -2.57187 D11 -0.00004 0.00000 0.00000 0.00020 0.00020 0.00016 D12 1.94813 0.00018 0.00000 -0.00799 -0.00777 1.94036 D13 1.77210 -0.00014 0.00000 -0.00101 -0.00103 1.77107 D14 -1.94823 -0.00018 0.00000 0.00837 0.00814 -1.94009 D15 -0.00006 0.00000 0.00000 0.00018 0.00018 0.00012 D16 -0.00939 0.00007 0.00000 0.08600 0.08590 0.07650 D17 -2.64588 0.00005 0.00000 0.07939 0.07947 -2.56641 D18 1.97703 0.00013 0.00000 0.08259 0.08243 2.05945 D19 0.99278 -0.00003 0.00000 0.00134 0.00118 0.99396 D20 -1.12914 -0.00001 0.00000 0.00070 0.00060 -1.12855 D21 3.10937 0.00000 0.00000 0.00088 0.00065 3.11003 D22 -3.04696 0.00001 0.00000 0.00190 0.00197 -3.04500 D23 1.11430 0.00003 0.00000 0.00127 0.00138 1.11569 D24 -0.93036 0.00004 0.00000 0.00144 0.00144 -0.92893 D25 -1.02180 -0.00005 0.00000 0.00521 0.00579 -1.01602 D26 3.13946 -0.00003 0.00000 0.00457 0.00520 -3.13852 D27 1.09480 -0.00002 0.00000 0.00475 0.00526 1.10005 D28 0.00945 -0.00006 0.00000 -0.08631 -0.08621 -0.07675 D29 2.64583 -0.00005 0.00000 -0.07907 -0.07915 2.56668 D30 -1.97700 -0.00013 0.00000 -0.08267 -0.08251 -2.05951 D31 -0.99267 0.00003 0.00000 -0.00165 -0.00149 -0.99416 D32 1.12924 0.00001 0.00000 -0.00097 -0.00087 1.12837 D33 -3.10927 0.00000 0.00000 -0.00116 -0.00094 -3.11021 D34 3.04706 -0.00001 0.00000 -0.00220 -0.00227 3.04479 D35 -1.11421 -0.00003 0.00000 -0.00153 -0.00164 -1.11586 D36 0.93046 -0.00004 0.00000 -0.00172 -0.00171 0.92875 D37 1.02190 0.00005 0.00000 -0.00551 -0.00608 1.01582 D38 -3.13937 0.00003 0.00000 -0.00483 -0.00546 3.13835 D39 -1.09470 0.00002 0.00000 -0.00502 -0.00553 -1.10023 D40 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D41 2.89497 -0.00002 0.00000 0.00321 0.00316 2.89813 D42 -2.89499 0.00002 0.00000 -0.00325 -0.00320 -2.89819 D43 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D44 -1.14724 0.00004 0.00000 -0.00193 -0.00178 -1.14902 D45 0.58569 0.00000 0.00000 -0.00085 -0.00084 0.58485 D46 -2.98586 0.00000 0.00000 -0.00213 -0.00207 -2.98792 D47 1.74687 0.00003 0.00000 0.00127 0.00136 1.74823 D48 -2.80339 -0.00002 0.00000 0.00234 0.00230 -2.80109 D49 -0.09175 -0.00001 0.00000 0.00106 0.00107 -0.09068 D50 1.14727 -0.00004 0.00000 0.00187 0.00173 1.14899 D51 -0.58574 0.00000 0.00000 0.00115 0.00114 -0.58460 D52 2.98589 0.00000 0.00000 0.00196 0.00190 2.98779 D53 -1.74682 -0.00003 0.00000 -0.00143 -0.00152 -1.74835 D54 2.80336 0.00002 0.00000 -0.00215 -0.00211 2.80124 D55 0.09180 0.00001 0.00000 -0.00134 -0.00135 0.09045 D56 -1.21651 -0.00003 0.00000 0.00102 0.00096 -1.21555 D57 0.95938 -0.00002 0.00000 0.00080 0.00077 0.96015 D58 2.95935 -0.00001 0.00000 0.00059 0.00057 2.95992 D59 0.55498 0.00000 0.00000 -0.00119 -0.00122 0.55377 D60 2.73087 0.00001 0.00000 -0.00141 -0.00141 2.72947 D61 -1.55234 0.00001 0.00000 -0.00161 -0.00161 -1.55395 D62 -3.00418 0.00001 0.00000 -0.00180 -0.00184 -3.00602 D63 -0.82829 0.00002 0.00000 -0.00202 -0.00203 -0.83031 D64 1.17168 0.00002 0.00000 -0.00222 -0.00222 1.16946 D65 -0.00010 0.00000 0.00000 0.00037 0.00037 0.00027 D66 2.16841 0.00003 0.00000 0.00006 0.00007 2.16848 D67 -2.09657 0.00002 0.00000 0.00012 0.00014 -2.09643 D68 -2.16861 -0.00003 0.00000 0.00067 0.00066 -2.16795 D69 -0.00010 0.00000 0.00000 0.00036 0.00036 0.00027 D70 2.01810 0.00000 0.00000 0.00043 0.00044 2.01854 D71 2.09636 -0.00002 0.00000 0.00065 0.00063 2.09699 D72 -2.01831 0.00000 0.00000 0.00034 0.00033 -2.01798 D73 -0.00011 0.00000 0.00000 0.00040 0.00040 0.00030 D74 1.21658 0.00003 0.00000 -0.00126 -0.00120 1.21538 D75 -0.55482 0.00000 0.00000 0.00057 0.00060 -0.55423 D76 3.00425 -0.00001 0.00000 0.00163 0.00167 3.00592 D77 -0.95931 0.00002 0.00000 -0.00103 -0.00100 -0.96031 D78 -2.73072 -0.00001 0.00000 0.00080 0.00080 -2.72992 D79 0.82836 -0.00002 0.00000 0.00186 0.00187 0.83023 D80 -2.95927 0.00001 0.00000 -0.00085 -0.00083 -2.96010 D81 1.55251 -0.00001 0.00000 0.00098 0.00097 1.55348 D82 -1.17160 -0.00002 0.00000 0.00204 0.00204 -1.16956 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300869 0.001800 NO RMS Displacement 0.039302 0.001200 NO Predicted change in Energy=-9.003672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034333 -0.079799 -0.130985 2 6 0 -1.807560 0.610554 -1.238458 3 6 0 -1.807246 -0.771748 -1.237910 4 1 0 0.187702 -0.079312 0.953947 5 1 0 -2.152109 1.262492 -2.029083 6 1 0 -2.151776 -1.424590 -2.027785 7 1 0 1.006885 -0.079890 -0.651308 8 8 0 -0.716502 -1.227529 -0.507665 9 8 0 -0.716841 1.067335 -0.508704 10 6 0 -3.278117 0.625817 1.196300 11 6 0 -3.278058 -0.785480 1.196866 12 6 0 -3.613965 -1.446658 0.029264 13 6 0 -4.636508 -0.859722 -0.922063 14 6 0 -4.636682 0.698189 -0.922582 15 6 0 -3.614007 1.285984 0.028089 16 1 0 -2.806531 1.166717 2.013132 17 1 0 -2.806437 -1.325680 2.014144 18 1 0 -3.477711 -2.525686 -0.024512 19 1 0 -4.481344 -1.253350 -1.935659 20 1 0 -4.481876 1.091166 -1.936483 21 1 0 -3.477959 2.364998 -0.026522 22 1 0 -5.629489 1.058681 -0.620054 23 1 0 -5.629330 -1.220226 -0.619586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257356 0.000000 3 C 2.257319 1.382301 0.000000 4 H 1.095719 3.043621 3.043604 0.000000 5 H 3.191402 1.081122 2.209755 4.021644 0.000000 6 H 3.191455 2.209826 1.081113 4.021648 2.687082 7 H 1.102993 2.956782 2.956705 1.802194 3.698580 8 O 1.422295 2.258985 1.389502 2.066954 3.252058 9 O 1.422269 1.389553 2.258971 2.066965 2.099912 10 C 3.637568 2.844436 3.168916 3.545115 3.475104 11 C 3.637733 3.168923 2.844576 3.545303 3.983554 12 C 3.899238 3.017008 2.307698 4.144557 3.703149 13 C 4.801128 3.203867 2.848196 5.234640 3.449859 14 C 4.801070 2.848050 3.204037 5.234554 2.777749 15 C 3.898852 2.307292 3.016853 4.144181 2.523818 16 H 3.771147 3.446752 3.914779 3.411729 4.095967 17 H 3.771441 3.914866 3.446894 3.412084 4.845045 18 H 4.281139 3.754872 2.709075 4.514131 4.486181 19 H 5.002540 3.333069 2.805280 5.614996 3.429800 20 H 5.002711 2.805386 3.333481 5.615119 2.337893 21 H 4.280670 2.708707 3.754719 4.513650 2.642659 22 H 5.797775 3.897483 4.282727 6.132880 3.757536 23 H 5.797963 4.282602 3.897664 6.133152 4.499071 6 7 8 9 10 6 H 0.000000 7 H 3.698655 0.000000 8 O 2.099907 2.075517 0.000000 9 O 3.252127 2.075498 2.294863 0.000000 10 C 3.983408 4.719419 3.591693 3.108394 0.000000 11 C 3.474960 4.719570 3.108440 3.591897 1.411297 12 C 2.523873 4.866569 2.954929 3.873357 2.402066 13 C 2.777695 5.703449 3.958971 4.387277 2.922245 14 C 3.449989 5.703407 4.387295 3.958879 2.518055 15 C 3.702965 4.866193 3.873024 2.954577 1.383242 16 H 4.844852 4.816162 4.056483 3.276636 1.087281 17 H 4.095797 4.816435 3.276734 4.056808 2.167877 18 H 2.642654 5.146493 3.089162 4.557043 3.385586 19 H 2.337670 5.757363 4.026645 4.646855 3.845542 20 H 3.430266 5.757564 4.647139 4.026736 3.388203 21 H 4.486066 5.146033 4.556686 3.088721 2.135411 22 H 4.499203 6.733407 5.420039 4.913917 3.002576 23 H 3.757415 6.733552 4.914108 5.420127 3.497645 11 12 13 14 15 11 C 0.000000 12 C 1.383216 0.000000 13 C 2.518086 1.514961 0.000000 14 C 2.922190 2.559752 1.557912 0.000000 15 C 2.402054 2.732642 2.559757 1.514974 0.000000 16 H 2.167879 3.378966 4.008820 3.491044 2.146307 17 H 1.087283 2.146273 3.491072 4.008765 3.378960 18 H 2.135402 1.088925 2.218973 3.541626 3.814469 19 H 3.388143 2.156533 1.098360 2.204304 3.325177 20 H 3.845628 3.325354 2.204297 1.098358 2.156547 21 H 3.385579 3.814489 3.541617 2.218967 1.088927 22 H 3.497335 3.280346 2.181168 1.098700 2.129301 23 H 3.002829 2.129312 1.098704 2.181163 3.280564 16 17 18 19 20 16 H 0.000000 17 H 2.492397 0.000000 18 H 4.270400 2.459012 0.000000 19 H 4.924903 4.290861 2.505713 0.000000 20 H 4.290914 4.925006 4.212552 2.344516 0.000000 21 H 2.459040 4.270405 4.890684 4.212366 2.505683 22 H 3.861920 4.538039 4.222855 2.897333 1.746727 23 H 4.538380 3.862172 2.586078 1.746715 2.897137 21 22 23 21 H 0.000000 22 H 2.586083 0.000000 23 H 4.223027 2.278907 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 2.552084 -0.000053 0.276373 2 6 0 0.755985 0.691192 -0.903400 3 6 0 0.756063 -0.691109 -0.903560 4 1 0 2.662012 -0.000149 1.366563 5 1 0 0.443380 1.343597 -1.706812 6 1 0 0.443245 -1.343485 -1.706900 7 1 0 3.544636 -0.000047 -0.204704 8 8 0 1.816710 -1.147457 -0.130583 9 8 0 1.816768 1.147407 -0.130441 10 6 0 -0.810610 0.705463 1.470709 11 6 0 -0.810792 -0.705834 1.470542 12 6 0 -1.099915 -1.366353 0.290115 13 6 0 -2.083567 -0.778750 -0.700974 14 6 0 -2.083479 0.779162 -0.700690 15 6 0 -1.099486 1.366289 0.290362 16 1 0 -0.371931 1.245861 2.306000 17 1 0 -0.372263 -1.246537 2.305718 18 1 0 -0.961789 -2.445377 0.241261 19 1 0 -1.888118 -1.171884 -1.707771 20 1 0 -1.888253 1.172632 -1.707396 21 1 0 -0.961199 2.445306 0.241788 22 1 0 -3.087517 1.139672 -0.437855 23 1 0 -3.087730 -1.139235 -0.438567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399483 0.9975081 0.9284149 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 648.5648612943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000517 0.000032 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424273 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053617 -0.000002382 0.000165746 2 6 -0.000112105 0.000040837 -0.000592901 3 6 -0.000132849 -0.000041587 -0.000586260 4 1 -0.000088483 0.000000528 -0.000216970 5 1 -0.000196775 -0.000016826 0.000083636 6 1 -0.000190904 0.000018375 0.000079180 7 1 -0.000221441 -0.000001180 -0.000313889 8 8 0.000185764 -0.000467515 0.000788625 9 8 0.000175974 0.000470602 0.000787584 10 6 -0.000106648 0.000189001 -0.000142788 11 6 -0.000108399 -0.000185662 -0.000132421 12 6 -0.000015669 -0.000052303 0.000136435 13 6 0.000204148 0.000071801 -0.000066328 14 6 0.000208984 -0.000071943 -0.000066304 15 6 -0.000022503 0.000048965 0.000146694 16 1 0.000134293 -0.000004119 -0.000061703 17 1 0.000133789 0.000004563 -0.000061858 18 1 0.000033932 0.000012231 -0.000011300 19 1 0.000008068 0.000021229 0.000005873 20 1 0.000007983 -0.000021618 0.000005796 21 1 0.000037546 -0.000013102 -0.000013231 22 1 0.000005373 0.000023998 0.000033372 23 1 0.000006307 -0.000023893 0.000033012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788625 RMS 0.000213036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441627 RMS 0.000106642 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09190 0.09482 Eigenvalues --- 0.09507 0.10038 0.10656 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29902 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41532 0.41663 0.43837 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.56172 -0.56170 -0.17481 0.17479 0.15238 D29 R5 D51 D45 D59 1 -0.15235 0.12435 -0.11766 0.11766 0.11196 RFO step: Lambda0=5.271817111D-09 Lambda=-4.49614336D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897135 RMS(Int)= 0.03250743 Iteration 2 RMS(Cart)= 0.04402721 RMS(Int)= 0.00455072 Iteration 3 RMS(Cart)= 0.00269647 RMS(Int)= 0.00386391 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00386391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06340 R2 2.08435 -0.00005 0.00000 0.00943 0.00943 2.09379 R3 2.68775 0.00007 0.00000 -0.00521 -0.00582 2.68193 R4 2.68770 0.00007 0.00000 -0.00471 -0.00538 2.68232 R5 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R6 2.04302 -0.00001 0.00000 0.00121 0.00121 2.04423 R7 2.62588 0.00044 0.00000 0.00668 0.00690 2.63277 R8 4.36015 -0.00028 0.00000 -0.01684 -0.01723 4.34292 R9 2.04301 -0.00001 0.00000 0.00137 0.00137 2.04438 R10 2.62578 0.00044 0.00000 0.00762 0.00791 2.63369 R11 4.36092 -0.00028 0.00000 -0.02400 -0.02438 4.33653 R12 2.66696 0.00019 0.00000 -0.00035 -0.00132 2.66564 R13 2.61395 -0.00016 0.00000 -0.00142 -0.00188 2.61207 R14 2.05466 0.00001 0.00000 -0.00082 -0.00082 2.05384 R15 2.61390 -0.00015 0.00000 -0.00098 -0.00144 2.61246 R16 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05381 R17 2.86286 -0.00010 0.00000 -0.00067 0.00022 2.86308 R18 2.05777 -0.00001 0.00000 0.00015 0.00015 2.05792 R19 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R20 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R21 2.07625 0.00001 0.00000 0.00009 0.00009 2.07634 R22 2.86289 -0.00010 0.00000 -0.00095 -0.00007 2.86282 R23 2.07560 -0.00001 0.00000 0.00019 0.00019 2.07579 R24 2.07624 0.00001 0.00000 0.00016 0.00016 2.07640 R25 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05789 A1 1.92162 0.00022 0.00000 0.00793 0.00762 1.92924 A2 1.91398 -0.00014 0.00000 -0.00571 0.00028 1.91426 A3 1.91402 -0.00014 0.00000 -0.00622 -0.00023 1.91379 A4 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A5 1.91822 -0.00018 0.00000 0.00553 0.01004 1.92826 A6 1.87728 0.00041 0.00000 -0.00747 -0.02886 1.84842 A7 2.21853 -0.00001 0.00000 0.00447 0.00586 2.22439 A8 1.90534 0.00006 0.00000 -0.00497 -0.01201 1.89333 A9 1.86784 0.00001 0.00000 0.00007 0.00035 1.86819 A10 2.02193 0.00006 0.00000 0.01867 0.02220 2.04413 A11 1.54619 -0.00002 0.00000 -0.00319 -0.00367 1.54252 A12 1.80292 -0.00019 0.00000 -0.03065 -0.02625 1.77666 A13 2.21868 -0.00001 0.00000 0.00313 0.00454 2.22322 A14 1.90541 0.00005 0.00000 -0.00562 -0.01258 1.89283 A15 1.86764 0.00001 0.00000 0.00192 0.00218 1.86982 A16 2.02200 0.00006 0.00000 0.01795 0.02152 2.04352 A17 1.54587 -0.00002 0.00000 -0.00074 -0.00124 1.54463 A18 1.80294 -0.00019 0.00000 -0.03026 -0.02583 1.77711 A19 1.86386 -0.00027 0.00000 -0.01862 -0.04439 1.81947 A20 1.86388 -0.00027 0.00000 -0.01879 -0.04471 1.81918 A21 2.06873 0.00002 0.00000 0.00012 0.00075 2.06948 A22 2.09112 0.00001 0.00000 -0.00058 -0.00100 2.09012 A23 2.09713 -0.00003 0.00000 -0.00016 -0.00046 2.09668 A24 2.06878 0.00001 0.00000 -0.00032 0.00030 2.06908 A25 2.09111 0.00001 0.00000 -0.00047 -0.00089 2.09023 A26 2.09711 -0.00003 0.00000 0.00001 -0.00029 2.09683 A27 1.70479 -0.00004 0.00000 -0.01056 -0.00975 1.69504 A28 1.64117 -0.00005 0.00000 0.00682 0.00558 1.64675 A29 1.73627 0.00000 0.00000 0.00074 0.00102 1.73729 A30 2.10458 -0.00001 0.00000 0.00276 0.00241 2.10699 A31 2.07711 0.00001 0.00000 -0.00090 -0.00161 2.07550 A32 2.02345 0.00004 0.00000 -0.00041 0.00070 2.02414 A33 1.96894 0.00003 0.00000 -0.00018 -0.00046 1.96849 A34 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92233 A35 1.88590 -0.00004 0.00000 0.00062 0.00071 1.88661 A36 1.93701 -0.00001 0.00000 -0.00023 0.00002 1.93703 A37 1.90510 0.00000 0.00000 0.00087 0.00078 1.90588 A38 1.83809 0.00001 0.00000 0.00010 0.00005 1.83814 A39 1.96894 0.00003 0.00000 -0.00015 -0.00043 1.96850 A40 1.93700 -0.00001 0.00000 -0.00013 0.00012 1.93713 A41 1.90511 0.00000 0.00000 0.00074 0.00065 1.90575 A42 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92234 A43 1.88588 -0.00004 0.00000 0.00083 0.00091 1.88679 A44 1.83811 0.00001 0.00000 -0.00012 -0.00016 1.83795 A45 1.70497 -0.00004 0.00000 -0.01216 -0.01136 1.69361 A46 1.64132 -0.00005 0.00000 0.00544 0.00420 1.64553 A47 1.73628 0.00000 0.00000 0.00065 0.00094 1.73721 A48 2.10449 -0.00001 0.00000 0.00352 0.00318 2.10766 A49 2.07708 0.00001 0.00000 -0.00064 -0.00136 2.07572 A50 2.02342 0.00004 0.00000 -0.00014 0.00097 2.02438 D1 2.20321 0.00014 0.00000 0.36172 0.35802 2.56123 D2 -1.96521 0.00021 0.00000 0.37142 0.37418 -1.59103 D3 0.12273 0.00014 0.00000 0.37679 0.37467 0.49739 D4 -2.20309 -0.00014 0.00000 -0.36314 -0.35944 -2.56252 D5 1.96530 -0.00021 0.00000 -0.37251 -0.37527 1.59004 D6 -0.12263 -0.00015 0.00000 -0.37787 -0.37574 -0.49837 D7 -0.00040 0.00000 0.00000 0.00342 0.00342 0.00301 D8 2.57162 0.00021 0.00000 0.03797 0.03546 2.60708 D9 -1.77136 0.00002 0.00000 0.00136 0.00113 -1.77024 D10 -2.57187 -0.00021 0.00000 -0.03639 -0.03390 -2.60576 D11 0.00016 0.00000 0.00000 -0.00184 -0.00185 -0.00169 D12 1.94036 -0.00019 0.00000 -0.03845 -0.03619 1.90418 D13 1.77107 -0.00002 0.00000 0.00130 0.00152 1.77260 D14 -1.94009 0.00019 0.00000 0.03585 0.03357 -1.90652 D15 0.00012 0.00000 0.00000 -0.00077 -0.00077 -0.00065 D16 0.07650 0.00007 0.00000 0.23666 0.23299 0.30949 D17 -2.56641 -0.00009 0.00000 0.20593 0.20454 -2.36187 D18 2.05945 0.00001 0.00000 0.21990 0.21649 2.27595 D19 0.99396 0.00000 0.00000 0.00555 0.00437 0.99833 D20 -1.12855 0.00002 0.00000 0.00287 0.00218 -1.12637 D21 3.11003 0.00000 0.00000 0.00168 0.00008 3.11011 D22 -3.04500 -0.00002 0.00000 0.00916 0.00934 -3.03566 D23 1.11569 0.00000 0.00000 0.00647 0.00714 1.12283 D24 -0.92893 -0.00002 0.00000 0.00529 0.00504 -0.92389 D25 -1.01602 0.00002 0.00000 0.02487 0.02911 -0.98690 D26 -3.13852 0.00004 0.00000 0.02219 0.02692 -3.11160 D27 1.10005 0.00001 0.00000 0.02101 0.02482 1.12487 D28 -0.07675 -0.00007 0.00000 -0.23377 -0.23014 -0.30689 D29 2.56668 0.00009 0.00000 -0.20786 -0.20656 2.36012 D30 -2.05951 -0.00001 0.00000 -0.21904 -0.21567 -2.27518 D31 -0.99416 0.00000 0.00000 -0.00424 -0.00306 -0.99722 D32 1.12837 -0.00002 0.00000 -0.00179 -0.00110 1.12727 D33 -3.11021 0.00001 0.00000 -0.00056 0.00105 -3.10916 D34 3.04479 0.00002 0.00000 -0.00771 -0.00790 3.03689 D35 -1.11586 0.00000 0.00000 -0.00527 -0.00595 -1.12181 D36 0.92875 0.00002 0.00000 -0.00403 -0.00380 0.92495 D37 1.01582 -0.00002 0.00000 -0.02335 -0.02756 0.98825 D38 3.13835 -0.00004 0.00000 -0.02090 -0.02561 3.11274 D39 -1.10023 -0.00002 0.00000 -0.01967 -0.02346 -1.12369 D40 -0.00007 0.00000 0.00000 0.00079 0.00079 0.00072 D41 2.89813 -0.00005 0.00000 -0.00281 -0.00319 2.89494 D42 -2.89819 0.00005 0.00000 0.00366 0.00404 -2.89415 D43 0.00002 0.00000 0.00000 0.00006 0.00006 0.00007 D44 -1.14902 -0.00001 0.00000 -0.00618 -0.00505 -1.15407 D45 0.58485 -0.00009 0.00000 -0.00646 -0.00641 0.57844 D46 -2.98792 0.00002 0.00000 0.00068 0.00115 -2.98678 D47 1.74823 -0.00005 0.00000 -0.00912 -0.00838 1.73984 D48 -2.80109 -0.00013 0.00000 -0.00940 -0.00975 -2.81083 D49 -0.09068 -0.00003 0.00000 -0.00226 -0.00219 -0.09286 D50 1.14899 0.00001 0.00000 0.00642 0.00530 1.15429 D51 -0.58460 0.00009 0.00000 0.00424 0.00419 -0.58041 D52 2.98779 -0.00002 0.00000 0.00057 0.00010 2.98790 D53 -1.74835 0.00005 0.00000 0.01010 0.00938 -1.73897 D54 2.80124 0.00013 0.00000 0.00793 0.00827 2.80952 D55 0.09045 0.00003 0.00000 0.00425 0.00418 0.09464 D56 -1.21555 0.00000 0.00000 0.00450 0.00415 -1.21141 D57 0.96015 0.00001 0.00000 0.00322 0.00306 0.96320 D58 2.95992 0.00001 0.00000 0.00309 0.00297 2.96289 D59 0.55377 -0.00008 0.00000 -0.00319 -0.00343 0.55034 D60 2.72947 -0.00007 0.00000 -0.00447 -0.00452 2.72495 D61 -1.55395 -0.00007 0.00000 -0.00460 -0.00460 -1.55855 D62 -3.00602 0.00002 0.00000 0.00023 -0.00001 -3.00603 D63 -0.83031 0.00003 0.00000 -0.00105 -0.00110 -0.83142 D64 1.16946 0.00003 0.00000 -0.00118 -0.00119 1.16827 D65 0.00027 0.00000 0.00000 -0.00205 -0.00204 -0.00178 D66 2.16848 0.00002 0.00000 -0.00372 -0.00362 2.16486 D67 -2.09643 0.00003 0.00000 -0.00350 -0.00337 -2.09979 D68 -2.16795 -0.00002 0.00000 -0.00028 -0.00037 -2.16832 D69 0.00027 0.00000 0.00000 -0.00195 -0.00195 -0.00169 D70 2.01854 0.00001 0.00000 -0.00173 -0.00169 2.01685 D71 2.09699 -0.00003 0.00000 -0.00078 -0.00091 2.09608 D72 -2.01798 -0.00001 0.00000 -0.00245 -0.00249 -2.02047 D73 0.00030 0.00000 0.00000 -0.00223 -0.00223 -0.00194 D74 1.21538 0.00001 0.00000 -0.00346 -0.00311 1.21227 D75 -0.55423 0.00008 0.00000 0.00683 0.00707 -0.54716 D76 3.00592 -0.00002 0.00000 0.00005 0.00029 3.00621 D77 -0.96031 -0.00001 0.00000 -0.00233 -0.00217 -0.96248 D78 -2.72992 0.00007 0.00000 0.00795 0.00801 -2.72191 D79 0.83023 -0.00003 0.00000 0.00118 0.00123 0.83146 D80 -2.96010 -0.00001 0.00000 -0.00206 -0.00195 -2.96204 D81 1.55348 0.00007 0.00000 0.00822 0.00823 1.56171 D82 -1.16956 -0.00003 0.00000 0.00145 0.00146 -1.16810 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684303 0.001800 NO RMS Displacement 0.100245 0.001200 NO Predicted change in Energy=-4.772843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089066 -0.080706 -0.197422 2 6 0 -1.793531 0.610867 -1.149065 3 6 0 -1.794542 -0.772065 -1.148320 4 1 0 0.549819 -0.080440 0.792510 5 1 0 -2.103811 1.268422 -1.950037 6 1 0 -2.103668 -1.429069 -1.950291 7 1 0 0.865709 -0.080619 -0.987649 8 8 0 -0.755370 -1.213487 -0.331230 9 8 0 -0.755631 1.052154 -0.331111 10 6 0 -3.343058 0.625817 1.210861 11 6 0 -3.342189 -0.784782 1.211372 12 6 0 -3.641659 -1.446091 0.034867 13 6 0 -4.630554 -0.860246 -0.952213 14 6 0 -4.630876 0.698621 -0.953354 15 6 0 -3.644077 1.286293 0.034526 16 1 0 -2.893541 1.165788 2.040074 17 1 0 -2.892101 -1.323688 2.040948 18 1 0 -3.502634 -2.525132 -0.012755 19 1 0 -4.438216 -1.254302 -1.959345 20 1 0 -4.437008 1.091385 -1.960710 21 1 0 -3.505388 2.365319 -0.014125 22 1 0 -5.634463 1.059809 -0.689371 23 1 0 -5.633404 -1.221579 -0.685777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219925 0.000000 3 C 2.220397 1.382933 0.000000 4 H 1.091907 3.120723 3.121089 0.000000 5 H 3.114565 1.081761 2.214043 4.047561 0.000000 6 H 3.114276 2.213479 1.081837 4.047561 2.697491 7 H 1.107986 2.752411 2.753334 1.807969 3.400611 8 O 1.419214 2.252754 1.393688 2.061579 3.255565 9 O 1.419422 1.393204 2.252763 2.061431 2.117848 10 C 3.776494 2.823209 3.149239 3.978481 3.455423 11 C 3.775438 3.149260 2.821970 3.977345 3.967837 12 C 3.979516 3.008048 2.294795 4.472976 3.697756 13 C 4.842748 3.201816 2.844152 5.521633 3.451277 14 C 4.843206 2.845441 3.200894 5.522190 2.775628 15 C 3.982316 2.298175 3.009442 4.475630 2.512215 16 H 3.931422 3.418855 3.889592 3.868621 4.068807 17 H 3.929715 3.889157 3.417653 3.866663 4.823733 18 H 4.348520 3.747897 2.698209 4.800765 4.483394 19 H 4.997798 3.336131 2.807014 5.816456 3.437103 20 H 4.996832 2.806713 3.333925 5.815656 2.339929 21 H 4.351636 2.701230 3.749209 4.803863 2.629706 22 H 5.856754 3.894307 4.279181 6.460765 3.754770 23 H 5.855489 4.279851 3.892669 6.459086 4.500721 6 7 8 9 10 6 H 0.000000 7 H 3.400323 0.000000 8 O 2.117957 2.083788 0.000000 9 O 3.255060 2.083977 2.265641 0.000000 10 C 3.968819 4.800648 3.529477 3.042075 0.000000 11 C 3.456176 4.799786 3.042210 3.527587 1.410599 12 C 2.511286 4.819380 2.918698 3.834622 2.401026 13 C 2.775765 5.551395 3.940489 4.365555 2.923169 14 C 3.450758 5.551652 4.366090 3.940773 2.519445 15 C 3.699398 4.821977 3.837617 2.920895 1.382247 16 H 4.824956 4.985238 3.981935 3.194697 1.086844 17 H 4.069732 4.983850 3.194525 3.979422 2.166328 18 H 2.629165 5.099852 3.060931 4.521543 3.383959 19 H 2.341098 5.518456 4.026882 4.640293 3.845052 20 H 3.434716 5.517178 4.639192 4.026123 3.387085 21 H 4.484522 5.102632 4.524490 3.063665 2.133731 22 H 4.500105 6.606193 5.394598 4.891973 3.008282 23 H 3.755142 6.605407 4.890909 5.393359 3.500827 11 12 13 14 15 11 C 0.000000 12 C 1.382453 0.000000 13 C 2.519262 1.515076 0.000000 14 C 2.923566 2.560258 1.558867 0.000000 15 C 2.401136 2.732385 2.560161 1.514939 0.000000 16 H 2.166277 3.376752 4.009466 3.492449 2.144773 17 H 1.086828 2.145037 3.492279 4.009853 3.376863 18 H 2.133787 1.089002 2.219602 3.542632 3.814342 19 H 3.387502 2.155961 1.098448 2.205231 3.325779 20 H 3.844572 3.324709 2.205310 1.098460 2.155852 21 H 3.384023 3.814160 3.542638 2.219631 1.088989 22 H 3.502835 3.282578 2.182551 1.098786 2.130013 23 H 3.006598 2.129972 1.098753 2.182620 3.281111 16 17 18 19 20 16 H 0.000000 17 H 2.489477 0.000000 18 H 4.267083 2.456402 0.000000 19 H 4.923232 4.289246 2.505900 0.000000 20 H 4.288835 4.922661 4.212693 2.345688 0.000000 21 H 2.456210 4.267109 4.890452 4.213753 2.505997 22 H 3.869594 4.544914 4.225436 2.898095 1.746768 23 H 4.542757 3.867842 2.586966 1.746860 2.899418 21 22 23 21 H 0.000000 22 H 2.587136 0.000000 23 H 4.224383 2.281392 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 2.625996 0.000612 0.128509 2 6 0 0.764089 0.690970 -0.863851 3 6 0 0.763534 -0.691962 -0.862317 4 1 0 3.065329 0.001613 1.128132 5 1 0 0.470902 1.347952 -1.671702 6 1 0 0.471971 -1.349539 -1.670374 7 1 0 3.419473 0.000517 -0.644812 8 8 0 1.785023 -1.132544 -0.022785 9 8 0 1.783987 1.133096 -0.023999 10 6 0 -0.835894 0.706736 1.462157 11 6 0 -0.834555 -0.703862 1.463513 12 6 0 -1.108400 -1.365957 0.281220 13 6 0 -2.076013 -0.781032 -0.727265 14 6 0 -2.076842 0.777834 -0.729326 15 6 0 -1.111741 1.366426 0.279227 16 1 0 -0.404518 1.247345 2.300540 17 1 0 -0.402249 -1.242130 2.302902 18 1 0 -0.968014 -2.444976 0.237235 19 1 0 -1.861901 -1.175602 -1.729792 20 1 0 -1.861464 1.170084 -1.732504 21 1 0 -0.972405 2.445472 0.232942 22 1 0 -3.086002 1.138820 -0.487223 23 1 0 -3.084244 -1.142566 -0.482271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696260 0.9967869 0.9246221 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 649.6411504286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000538 0.000903 -0.000219 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489948742 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613166 0.000036228 0.003246803 2 6 -0.002727988 0.001529453 -0.000506890 3 6 -0.002473443 -0.001537204 -0.000580219 4 1 -0.000703119 -0.000019111 0.000667755 5 1 0.000055656 0.000012775 -0.000067960 6 1 0.000030378 -0.000024160 -0.000041917 7 1 -0.002254842 0.000014471 0.000283853 8 8 0.004581582 -0.001907899 -0.001652362 9 8 0.004772967 0.001889116 -0.001669736 10 6 -0.000251050 0.000138021 0.000385170 11 6 -0.000233581 -0.000157712 0.000310319 12 6 0.000019497 -0.000213184 -0.000199986 13 6 0.000228634 0.000436239 -0.000000503 14 6 0.000168894 -0.000444070 0.000001541 15 6 0.000084365 0.000238862 -0.000275756 16 1 0.000132788 -0.000008854 -0.000039592 17 1 0.000142239 0.000010069 -0.000041820 18 1 -0.000102205 0.000021294 -0.000095564 19 1 0.000026800 0.000120860 0.000090927 20 1 0.000030338 -0.000121460 0.000093582 21 1 -0.000129650 -0.000015288 -0.000079940 22 1 0.000110598 -0.000011347 0.000084644 23 1 0.000104308 0.000012901 0.000087651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772967 RMS 0.001178852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409356 RMS 0.000552284 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 --- -0.03890 0.00021 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02833 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05189 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09999 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18959 Eigenvalues --- 0.22675 0.25203 0.25517 0.25889 0.28338 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36062 0.36918 0.38790 0.39041 Eigenvalues --- 0.41433 0.41518 0.43834 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56195 -0.56173 -0.17498 0.17490 -0.15536 D17 R5 D45 D51 D59 1 0.15524 0.12354 0.11777 -0.11777 0.11202 RFO step: Lambda0=9.550563996D-06 Lambda=-1.68582165D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528001 RMS(Int)= 0.00370078 Iteration 2 RMS(Cart)= 0.00444837 RMS(Int)= 0.00122833 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00122832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R2 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R3 2.68193 -0.00042 0.00000 0.00306 0.00292 2.68485 R4 2.68232 -0.00047 0.00000 0.00261 0.00244 2.68476 R5 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R6 2.04423 0.00004 0.00000 -0.00074 -0.00074 2.04349 R7 2.63277 0.00241 0.00000 0.00141 0.00146 2.63423 R8 4.34292 -0.00020 0.00000 0.01019 0.01008 4.35300 R9 2.04438 0.00004 0.00000 -0.00086 -0.00086 2.04351 R10 2.63369 0.00230 0.00000 0.00047 0.00055 2.63424 R11 4.33653 -0.00021 0.00000 0.01537 0.01526 4.35179 R12 2.66564 0.00053 0.00000 0.00266 0.00231 2.66795 R13 2.61207 0.00045 0.00000 0.00107 0.00090 2.61297 R14 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R15 2.61246 0.00040 0.00000 0.00070 0.00053 2.61299 R16 2.05381 0.00002 0.00000 0.00048 0.00048 2.05429 R17 2.86308 -0.00021 0.00000 -0.00131 -0.00102 2.86206 R18 2.05792 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R19 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R20 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R21 2.07634 -0.00008 0.00000 -0.00005 -0.00005 2.07629 R22 2.86282 -0.00019 0.00000 -0.00106 -0.00078 2.86204 R23 2.07579 -0.00012 0.00000 -0.00033 -0.00033 2.07546 R24 2.07640 -0.00008 0.00000 -0.00011 -0.00011 2.07629 R25 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 A1 1.92924 0.00119 0.00000 0.00283 0.00267 1.93192 A2 1.91426 -0.00014 0.00000 -0.00136 0.00024 1.91449 A3 1.91379 -0.00012 0.00000 -0.00081 0.00080 1.91459 A4 1.92825 -0.00163 0.00000 -0.01551 -0.01386 1.91439 A5 1.92826 -0.00164 0.00000 -0.01560 -0.01394 1.91431 A6 1.84842 0.00236 0.00000 0.03149 0.02480 1.87322 A7 2.22439 -0.00022 0.00000 -0.00380 -0.00330 2.22110 A8 1.89333 -0.00010 0.00000 0.01044 0.00819 1.90152 A9 1.86819 -0.00011 0.00000 -0.00018 -0.00009 1.86810 A10 2.04413 0.00009 0.00000 -0.01397 -0.01279 2.03134 A11 1.54252 0.00031 0.00000 0.00338 0.00318 1.54570 A12 1.77666 0.00026 0.00000 0.00975 0.01111 1.78778 A13 2.22322 -0.00021 0.00000 -0.00283 -0.00232 2.22090 A14 1.89283 -0.00007 0.00000 0.01093 0.00871 1.90155 A15 1.86982 -0.00012 0.00000 -0.00157 -0.00148 1.86833 A16 2.04352 0.00008 0.00000 -0.01342 -0.01223 2.03129 A17 1.54463 0.00030 0.00000 0.00169 0.00148 1.54611 A18 1.77711 0.00023 0.00000 0.00898 0.01037 1.78748 A19 1.81947 -0.00055 0.00000 0.03724 0.02893 1.84841 A20 1.81918 -0.00056 0.00000 0.03764 0.02926 1.84844 A21 2.06948 0.00000 0.00000 -0.00056 -0.00035 2.06913 A22 2.09012 0.00001 0.00000 0.00012 -0.00002 2.09010 A23 2.09668 -0.00001 0.00000 -0.00003 -0.00012 2.09655 A24 2.06908 0.00002 0.00000 -0.00022 -0.00002 2.06906 A25 2.09023 0.00000 0.00000 0.00001 -0.00013 2.09010 A26 2.09683 -0.00002 0.00000 -0.00012 -0.00022 2.09661 A27 1.69504 0.00019 0.00000 0.00373 0.00400 1.69904 A28 1.64675 -0.00013 0.00000 -0.00310 -0.00351 1.64324 A29 1.73729 -0.00007 0.00000 -0.00137 -0.00129 1.73601 A30 2.10699 -0.00025 0.00000 -0.00112 -0.00123 2.10577 A31 2.07550 0.00012 0.00000 0.00235 0.00210 2.07760 A32 2.02414 0.00012 0.00000 -0.00102 -0.00066 2.02348 A33 1.96849 0.00026 0.00000 0.00116 0.00106 1.96955 A34 1.92233 -0.00004 0.00000 0.00056 0.00059 1.92292 A35 1.88661 -0.00015 0.00000 -0.00116 -0.00113 1.88548 A36 1.93703 -0.00010 0.00000 -0.00051 -0.00043 1.93661 A37 1.90588 -0.00008 0.00000 -0.00033 -0.00036 1.90552 A38 1.83814 0.00009 0.00000 0.00018 0.00016 1.83831 A39 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A40 1.93713 -0.00009 0.00000 -0.00058 -0.00049 1.93664 A41 1.90575 -0.00007 0.00000 -0.00020 -0.00022 1.90553 A42 1.92234 -0.00004 0.00000 0.00045 0.00048 1.92282 A43 1.88679 -0.00014 0.00000 -0.00119 -0.00116 1.88563 A44 1.83795 0.00008 0.00000 0.00030 0.00028 1.83824 A45 1.69361 0.00019 0.00000 0.00486 0.00513 1.69874 A46 1.64553 -0.00013 0.00000 -0.00237 -0.00279 1.64274 A47 1.73721 -0.00005 0.00000 -0.00113 -0.00105 1.73617 A48 2.10766 -0.00026 0.00000 -0.00154 -0.00164 2.10602 A49 2.07572 0.00012 0.00000 0.00216 0.00191 2.07763 A50 2.02438 0.00012 0.00000 -0.00129 -0.00092 2.02346 D1 2.56123 -0.00030 0.00000 -0.18800 -0.18901 2.37223 D2 -1.59103 0.00004 0.00000 -0.19555 -0.19452 -1.78555 D3 0.49739 -0.00141 0.00000 -0.20396 -0.20425 0.29314 D4 -2.56252 0.00033 0.00000 0.18931 0.19031 -2.37222 D5 1.59004 -0.00001 0.00000 0.19653 0.19550 1.78554 D6 -0.49837 0.00143 0.00000 0.20488 0.20518 -0.29320 D7 0.00301 -0.00002 0.00000 -0.00265 -0.00265 0.00036 D8 2.60708 -0.00040 0.00000 -0.01665 -0.01739 2.58969 D9 -1.77024 -0.00022 0.00000 -0.00227 -0.00230 -1.77254 D10 -2.60576 0.00041 0.00000 0.01563 0.01635 -2.58941 D11 -0.00169 0.00003 0.00000 0.00163 0.00161 -0.00008 D12 1.90418 0.00021 0.00000 0.01601 0.01670 1.92088 D13 1.77260 0.00020 0.00000 -0.00003 0.00000 1.77260 D14 -1.90652 -0.00018 0.00000 -0.01403 -0.01474 -1.92125 D15 -0.00065 0.00000 0.00000 0.00035 0.00035 -0.00030 D16 0.30949 -0.00136 0.00000 -0.12645 -0.12738 0.18212 D17 -2.36187 -0.00088 0.00000 -0.11285 -0.11310 -2.47497 D18 2.27595 -0.00140 0.00000 -0.11844 -0.11930 2.15665 D19 0.99833 -0.00005 0.00000 -0.00150 -0.00188 0.99645 D20 -1.12637 0.00020 0.00000 -0.00027 -0.00050 -1.12687 D21 3.11011 0.00011 0.00000 0.00179 0.00125 3.11136 D22 -3.03566 -0.00020 0.00000 -0.00433 -0.00423 -3.03989 D23 1.12283 0.00006 0.00000 -0.00310 -0.00286 1.11997 D24 -0.92389 -0.00003 0.00000 -0.00104 -0.00110 -0.92499 D25 -0.98690 -0.00002 0.00000 -0.01715 -0.01574 -1.00264 D26 -3.11160 0.00024 0.00000 -0.01592 -0.01437 -3.12597 D27 1.12487 0.00015 0.00000 -0.01386 -0.01261 1.11226 D28 -0.30689 0.00131 0.00000 0.12400 0.12491 -0.18198 D29 2.36012 0.00089 0.00000 0.11435 0.11454 2.47466 D30 -2.27518 0.00137 0.00000 0.11770 0.11854 -2.15665 D31 -0.99722 0.00005 0.00000 0.00087 0.00125 -0.99597 D32 1.12727 -0.00020 0.00000 -0.00026 -0.00002 1.12725 D33 -3.10916 -0.00011 0.00000 -0.00225 -0.00171 -3.11087 D34 3.03689 0.00019 0.00000 0.00360 0.00350 3.04039 D35 -1.12181 -0.00006 0.00000 0.00247 0.00222 -1.11958 D36 0.92495 0.00003 0.00000 0.00048 0.00053 0.92548 D37 0.98825 0.00003 0.00000 0.01626 0.01487 1.00312 D38 3.11274 -0.00022 0.00000 0.01514 0.01360 3.12633 D39 -1.12369 -0.00013 0.00000 0.01314 0.01191 -1.11179 D40 0.00072 -0.00001 0.00000 -0.00075 -0.00075 -0.00003 D41 2.89494 -0.00002 0.00000 -0.00228 -0.00240 2.89254 D42 -2.89415 0.00001 0.00000 0.00135 0.00148 -2.89267 D43 0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00010 D44 -1.15407 0.00000 0.00000 0.00161 0.00197 -1.15210 D45 0.57844 -0.00009 0.00000 0.00148 0.00150 0.57994 D46 -2.98678 -0.00009 0.00000 -0.00060 -0.00045 -2.98723 D47 1.73984 -0.00002 0.00000 -0.00048 -0.00025 1.73960 D48 -2.81083 -0.00011 0.00000 -0.00061 -0.00072 -2.81155 D49 -0.09286 -0.00011 0.00000 -0.00269 -0.00267 -0.09553 D50 1.15429 0.00002 0.00000 -0.00159 -0.00195 1.15234 D51 -0.58041 0.00011 0.00000 0.00001 -0.00001 -0.58041 D52 2.98790 0.00009 0.00000 -0.00029 -0.00044 2.98745 D53 -1.73897 0.00003 0.00000 -0.00007 -0.00031 -1.73927 D54 2.80952 0.00011 0.00000 0.00153 0.00164 2.81116 D55 0.09464 0.00010 0.00000 0.00123 0.00120 0.09584 D56 -1.21141 -0.00013 0.00000 -0.00194 -0.00207 -1.21348 D57 0.96320 -0.00010 0.00000 -0.00133 -0.00139 0.96181 D58 2.96289 -0.00010 0.00000 -0.00147 -0.00151 2.96138 D59 0.55034 -0.00003 0.00000 0.00032 0.00024 0.55058 D60 2.72495 0.00000 0.00000 0.00092 0.00092 2.72587 D61 -1.55855 0.00000 0.00000 0.00079 0.00080 -1.55775 D62 -3.00603 -0.00001 0.00000 0.00140 0.00132 -3.00471 D63 -0.83142 0.00002 0.00000 0.00201 0.00199 -0.82943 D64 1.16827 0.00002 0.00000 0.00187 0.00187 1.17014 D65 -0.00178 0.00000 0.00000 0.00078 0.00078 -0.00100 D66 2.16486 0.00006 0.00000 0.00177 0.00180 2.16666 D67 -2.09979 0.00007 0.00000 0.00169 0.00173 -2.09806 D68 -2.16832 -0.00006 0.00000 -0.00044 -0.00047 -2.16879 D69 -0.00169 0.00000 0.00000 0.00056 0.00056 -0.00113 D70 2.01685 0.00001 0.00000 0.00048 0.00049 2.01734 D71 2.09608 -0.00007 0.00000 -0.00016 -0.00021 2.09587 D72 -2.02047 -0.00001 0.00000 0.00083 0.00082 -2.01965 D73 -0.00194 0.00000 0.00000 0.00075 0.00075 -0.00119 D74 1.21227 0.00012 0.00000 0.00206 0.00219 1.21446 D75 -0.54716 0.00003 0.00000 -0.00190 -0.00182 -0.54898 D76 3.00621 0.00002 0.00000 -0.00068 -0.00060 3.00562 D77 -0.96248 0.00009 0.00000 0.00165 0.00171 -0.96077 D78 -2.72191 0.00000 0.00000 -0.00231 -0.00230 -2.72422 D79 0.83146 -0.00001 0.00000 -0.00109 -0.00108 0.83038 D80 -2.96204 0.00009 0.00000 0.00171 0.00176 -2.96029 D81 1.56171 0.00000 0.00000 -0.00225 -0.00225 1.55946 D82 -1.16810 -0.00001 0.00000 -0.00103 -0.00103 -1.16913 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360906 0.001800 NO RMS Displacement 0.055203 0.001200 NO Predicted change in Energy=-1.108786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060987 -0.080151 -0.153644 2 6 0 -1.802881 0.611376 -1.200078 3 6 0 -1.802906 -0.772218 -1.199698 4 1 0 0.358836 -0.079955 0.898834 5 1 0 -2.131235 1.265851 -1.995818 6 1 0 -2.131052 -1.426955 -1.995327 7 1 0 0.948522 -0.080247 -0.810197 8 8 0 -0.735612 -1.224726 -0.425552 9 8 0 -0.735624 1.064232 -0.426091 10 6 0 -3.307004 0.626168 1.201644 11 6 0 -3.306486 -0.785650 1.202112 12 6 0 -3.628472 -1.446971 0.031244 13 6 0 -4.635650 -0.859585 -0.935394 14 6 0 -4.635641 0.697876 -0.936462 15 6 0 -3.629424 1.286552 0.030379 16 1 0 -2.840370 1.166106 2.021686 17 1 0 -2.839373 -1.324696 2.022467 18 1 0 -3.491048 -2.525876 -0.021337 19 1 0 -4.464505 -1.253139 -1.946350 20 1 0 -4.463354 1.090075 -1.947762 21 1 0 -3.492580 2.365496 -0.022950 22 1 0 -5.633289 1.059029 -0.651037 23 1 0 -5.632967 -1.220324 -0.648287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246605 0.000000 3 C 2.246616 1.383594 0.000000 4 H 1.093811 3.091340 3.091309 0.000000 5 H 3.164042 1.081368 2.212540 4.048537 0.000000 6 H 3.163971 2.212444 1.081381 4.048471 2.692805 7 H 1.103984 2.863663 2.863720 1.807904 3.564068 8 O 1.420759 2.260580 1.393980 2.064537 3.258292 9 O 1.420714 1.393976 2.260554 2.064566 2.110076 10 C 3.698521 2.833879 3.159784 3.745489 3.466322 11 C 3.698065 3.159593 2.833659 3.744939 3.977013 12 C 3.938844 3.014254 2.302868 4.303495 3.702715 13 C 4.824630 3.202869 2.846389 5.377463 3.451677 14 C 4.824567 2.846315 3.202321 5.377559 2.777927 15 C 3.939655 2.303508 3.014597 4.304391 2.520014 16 H 3.834461 3.429850 3.900096 3.612255 4.080828 17 H 3.833594 3.899677 3.429554 3.611159 4.833115 18 H 4.314630 3.752558 2.704380 4.653048 4.486074 19 H 5.006973 3.334304 2.805866 5.721542 3.433934 20 H 5.005791 2.804693 3.332524 5.720628 2.339227 21 H 4.315797 2.705116 3.752997 4.654388 2.637174 22 H 5.828371 3.895365 4.280926 6.293246 3.757072 23 H 5.828017 4.281256 3.895410 6.292513 4.501003 6 7 8 9 10 6 H 0.000000 7 H 3.563977 0.000000 8 O 2.110057 2.072219 0.000000 9 O 3.258179 2.072129 2.288957 0.000000 10 C 3.977285 4.759835 3.561689 3.074640 0.000000 11 C 3.466487 4.759420 3.074325 3.561241 1.411819 12 C 2.519852 4.850241 2.937123 3.857961 2.402308 13 C 2.778196 5.639683 3.950134 4.378432 2.922276 14 C 3.450951 5.639530 4.378088 3.950294 2.518317 15 C 3.702934 4.851011 3.858567 2.938004 1.382724 16 H 4.833579 4.891693 4.016847 3.229852 1.087083 17 H 4.081034 4.890888 3.229334 4.015989 2.167556 18 H 2.637015 5.129638 3.073891 4.543684 3.385992 19 H 2.340429 5.653970 4.027191 4.646068 3.844668 20 H 3.431811 5.652619 4.644510 4.026427 3.386903 21 H 4.486280 5.130771 4.544519 3.075161 2.135259 22 H 4.500321 6.681581 5.408661 4.902830 3.005228 23 H 3.757741 6.681466 4.902419 5.408560 3.498840 11 12 13 14 15 11 C 0.000000 12 C 1.382734 0.000000 13 C 2.518149 1.514535 0.000000 14 C 2.922500 2.559533 1.557462 0.000000 15 C 2.402347 2.733523 2.559514 1.514527 0.000000 16 H 2.167560 3.378037 4.008838 3.491831 2.145325 17 H 1.087082 2.145367 3.491687 4.009070 3.378049 18 H 2.135247 1.088893 2.218589 3.541204 3.815289 19 H 3.387089 2.155782 1.098275 2.203548 3.324883 20 H 3.844268 3.324167 2.203576 1.098285 2.155709 21 H 3.386020 3.815273 3.541230 2.218569 1.088894 22 H 3.500145 3.280980 2.181106 1.098727 2.128748 23 H 3.004235 2.128645 1.098728 2.181099 3.280121 16 17 18 19 20 16 H 0.000000 17 H 2.490802 0.000000 18 H 4.269433 2.458587 0.000000 19 H 4.922995 4.289252 2.504626 0.000000 20 H 4.289100 4.922514 4.210889 2.343215 0.000000 21 H 2.458547 4.269418 4.891373 4.211725 2.504796 22 H 3.867210 4.542657 4.223418 2.896552 1.746771 23 H 4.541189 3.866263 2.585604 1.746811 2.897338 21 22 23 21 H 0.000000 22 H 2.585340 0.000000 23 H 4.222606 2.279354 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 2.588903 0.000030 0.211302 2 6 0 0.756666 0.691865 -0.889382 3 6 0 0.756595 -0.691730 -0.889333 4 1 0 2.855640 -0.000035 1.272092 5 1 0 0.451895 1.346539 -1.694287 6 1 0 0.451996 -1.346266 -1.694434 7 1 0 3.495381 0.000061 -0.418839 8 8 0 1.800625 -1.144455 -0.084212 9 8 0 1.800686 1.144502 -0.084204 10 6 0 -0.817508 0.706133 1.467024 11 6 0 -0.817039 -0.705685 1.467170 12 6 0 -1.104434 -1.366717 0.287172 13 6 0 -2.082705 -0.779069 -0.708556 14 6 0 -2.082625 0.778393 -0.709252 15 6 0 -1.105292 1.366806 0.286932 16 1 0 -0.375203 1.245861 2.300576 17 1 0 -0.374292 -1.244941 2.300791 18 1 0 -0.965548 -2.445614 0.238401 19 1 0 -1.881882 -1.172388 -1.714130 20 1 0 -1.880632 1.170826 -1.714948 21 1 0 -0.966911 2.445758 0.237913 22 1 0 -3.088234 1.139509 -0.453233 23 1 0 -3.088050 -1.139844 -0.451019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521439 0.9973262 0.9260092 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 648.8385169809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000408 -0.001339 0.000161 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577255 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267198 -0.000021778 -0.001211792 2 6 0.000893110 -0.000324047 0.000333038 3 6 0.000861757 0.000322976 0.000316395 4 1 -0.000220707 0.000005354 -0.000127920 5 1 -0.000069763 0.000008276 0.000052829 6 1 -0.000076650 -0.000009392 0.000056944 7 1 0.000594379 -0.000005155 0.000268135 8 8 -0.000911876 0.000147550 0.000150390 9 8 -0.000954377 -0.000121794 0.000151371 10 6 0.000054604 -0.000085160 -0.000115875 11 6 0.000064234 0.000088482 -0.000105898 12 6 0.000029754 0.000084653 0.000105308 13 6 -0.000034325 -0.000069269 -0.000004469 14 6 -0.000032688 0.000070646 -0.000003785 15 6 0.000043989 -0.000090673 0.000102709 16 1 -0.000012337 -0.000005564 0.000012574 17 1 -0.000011866 0.000005723 0.000011796 18 1 0.000031216 -0.000007429 0.000044090 19 1 0.000004699 -0.000019177 -0.000018270 20 1 0.000000431 0.000018730 -0.000018521 21 1 0.000030300 0.000007162 0.000046703 22 1 -0.000008276 0.000006244 -0.000020591 23 1 -0.000008409 -0.000006355 -0.000025161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211792 RMS 0.000293427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913802 RMS 0.000148132 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00021 0.00190 0.00411 0.00434 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02834 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09436 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18980 Eigenvalues --- 0.23126 0.25513 0.25782 0.25890 0.28658 Eigenvalues --- 0.29155 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41526 0.41590 0.43837 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56197 -0.56173 -0.17449 0.17449 -0.15638 D17 R5 D51 D45 D59 1 0.15632 0.12391 -0.11768 0.11764 0.11199 RFO step: Lambda0=5.399151950D-07 Lambda=-1.91419252D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171821 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R2 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R3 2.68485 -0.00016 0.00000 -0.00027 -0.00027 2.68458 R4 2.68476 -0.00013 0.00000 -0.00032 -0.00032 2.68444 R5 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R6 2.04349 -0.00001 0.00000 0.00007 0.00007 2.04356 R7 2.63423 -0.00091 0.00000 -0.00249 -0.00249 2.63174 R8 4.35300 -0.00004 0.00000 -0.00527 -0.00527 4.34773 R9 2.04351 -0.00001 0.00000 -0.00003 -0.00003 2.04349 R10 2.63424 -0.00089 0.00000 -0.00292 -0.00292 2.63132 R11 4.35179 -0.00004 0.00000 -0.00110 -0.00110 4.35069 R12 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R13 2.61297 -0.00010 0.00000 0.00019 0.00019 2.61316 R14 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R15 2.61299 -0.00010 0.00000 0.00001 0.00001 2.61299 R16 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R17 2.86206 0.00002 0.00000 0.00014 0.00014 2.86219 R18 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R19 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R20 2.07544 0.00002 0.00000 0.00012 0.00012 2.07556 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07630 R22 2.86204 0.00002 0.00000 0.00028 0.00028 2.86233 R23 2.07546 0.00002 0.00000 0.00007 0.00007 2.07553 R24 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R25 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 A1 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A2 1.91449 -0.00026 0.00000 -0.00257 -0.00257 1.91192 A3 1.91459 -0.00027 0.00000 -0.00246 -0.00246 1.91213 A4 1.91439 0.00036 0.00000 0.00366 0.00365 1.91804 A5 1.91431 0.00037 0.00000 0.00372 0.00372 1.91803 A6 1.87322 0.00001 0.00000 0.00000 0.00000 1.87321 A7 2.22110 0.00001 0.00000 -0.00060 -0.00060 2.22049 A8 1.90152 0.00014 0.00000 0.00025 0.00025 1.90177 A9 1.86810 0.00001 0.00000 0.00059 0.00059 1.86869 A10 2.03134 -0.00005 0.00000 0.00064 0.00064 2.03198 A11 1.54570 0.00000 0.00000 0.00023 0.00023 1.54593 A12 1.78778 -0.00024 0.00000 -0.00150 -0.00150 1.78628 A13 2.22090 0.00001 0.00000 0.00018 0.00018 2.22108 A14 1.90155 0.00013 0.00000 0.00043 0.00043 1.90197 A15 1.86833 0.00001 0.00000 -0.00040 -0.00040 1.86793 A16 2.03129 -0.00004 0.00000 0.00099 0.00099 2.03228 A17 1.54611 0.00000 0.00000 -0.00129 -0.00129 1.54482 A18 1.78748 -0.00023 0.00000 -0.00128 -0.00128 1.78620 A19 1.84841 -0.00020 0.00000 -0.00076 -0.00076 1.84765 A20 1.84844 -0.00020 0.00000 -0.00072 -0.00072 1.84772 A21 2.06913 0.00001 0.00000 -0.00032 -0.00032 2.06881 A22 2.09010 -0.00001 0.00000 0.00022 0.00022 2.09032 A23 2.09655 0.00001 0.00000 0.00027 0.00027 2.09682 A24 2.06906 0.00000 0.00000 -0.00005 -0.00005 2.06901 A25 2.09010 -0.00001 0.00000 0.00018 0.00018 2.09027 A26 2.09661 0.00001 0.00000 0.00012 0.00012 2.09672 A27 1.69904 -0.00006 0.00000 -0.00033 -0.00033 1.69871 A28 1.64324 0.00004 0.00000 0.00010 0.00010 1.64334 A29 1.73601 0.00001 0.00000 -0.00004 -0.00004 1.73597 A30 2.10577 0.00005 0.00000 0.00039 0.00039 2.10615 A31 2.07760 -0.00002 0.00000 -0.00049 -0.00049 2.07711 A32 2.02348 -0.00002 0.00000 0.00023 0.00023 2.02371 A33 1.96955 -0.00005 0.00000 -0.00039 -0.00040 1.96915 A34 1.92292 0.00001 0.00000 -0.00014 -0.00014 1.92278 A35 1.88548 0.00003 0.00000 0.00055 0.00055 1.88603 A36 1.93661 0.00002 0.00000 0.00014 0.00014 1.93675 A37 1.90552 0.00001 0.00000 0.00001 0.00001 1.90553 A38 1.83831 -0.00002 0.00000 -0.00013 -0.00013 1.83817 A39 1.96953 -0.00005 0.00000 -0.00036 -0.00036 1.96917 A40 1.93664 0.00002 0.00000 0.00006 0.00006 1.93670 A41 1.90553 0.00001 0.00000 0.00005 0.00005 1.90558 A42 1.92282 0.00001 0.00000 0.00002 0.00002 1.92284 A43 1.88563 0.00003 0.00000 0.00021 0.00021 1.88584 A44 1.83824 -0.00002 0.00000 0.00006 0.00006 1.83830 A45 1.69874 -0.00006 0.00000 0.00069 0.00069 1.69943 A46 1.64274 0.00004 0.00000 0.00134 0.00134 1.64408 A47 1.73617 0.00001 0.00000 -0.00019 -0.00019 1.73597 A48 2.10602 0.00005 0.00000 -0.00032 -0.00032 2.10570 A49 2.07763 -0.00002 0.00000 -0.00060 -0.00060 2.07703 A50 2.02346 -0.00002 0.00000 0.00017 0.00017 2.02363 D1 2.37223 -0.00016 0.00000 -0.00187 -0.00186 2.37036 D2 -1.78555 -0.00034 0.00000 -0.00399 -0.00399 -1.78954 D3 0.29314 0.00031 0.00000 0.00251 0.00251 0.29566 D4 -2.37222 0.00015 0.00000 0.00252 0.00252 -2.36970 D5 1.78554 0.00033 0.00000 0.00453 0.00454 1.79008 D6 -0.29320 -0.00031 0.00000 -0.00192 -0.00193 -0.29512 D7 0.00036 0.00000 0.00000 -0.00166 -0.00166 -0.00130 D8 2.58969 0.00019 0.00000 0.00179 0.00179 2.59148 D9 -1.77254 -0.00002 0.00000 0.00032 0.00032 -1.77222 D10 -2.58941 -0.00019 0.00000 -0.00247 -0.00247 -2.59188 D11 -0.00008 0.00000 0.00000 0.00098 0.00098 0.00090 D12 1.92088 -0.00021 0.00000 -0.00049 -0.00049 1.92039 D13 1.77260 0.00001 0.00000 -0.00114 -0.00114 1.77146 D14 -1.92125 0.00020 0.00000 0.00231 0.00231 -1.91895 D15 -0.00030 0.00000 0.00000 0.00083 0.00083 0.00054 D16 0.18212 0.00020 0.00000 0.00060 0.00061 0.18272 D17 -2.47497 0.00002 0.00000 0.00032 0.00032 -2.47465 D18 2.15665 0.00015 0.00000 0.00066 0.00066 2.15731 D19 0.99645 0.00002 0.00000 -0.00062 -0.00062 0.99584 D20 -1.12687 -0.00003 0.00000 -0.00067 -0.00067 -1.12754 D21 3.11136 -0.00002 0.00000 -0.00111 -0.00111 3.11025 D22 -3.03989 0.00003 0.00000 -0.00105 -0.00105 -3.04094 D23 1.11997 -0.00002 0.00000 -0.00110 -0.00110 1.11887 D24 -0.92499 -0.00001 0.00000 -0.00154 -0.00154 -0.92653 D25 -1.00264 -0.00004 0.00000 -0.00046 -0.00046 -1.00311 D26 -3.12597 -0.00009 0.00000 -0.00051 -0.00051 -3.12648 D27 1.11226 -0.00008 0.00000 -0.00095 -0.00095 1.11130 D28 -0.18198 -0.00019 0.00000 -0.00214 -0.00214 -0.18413 D29 2.47466 -0.00001 0.00000 0.00062 0.00062 2.47528 D30 -2.15665 -0.00015 0.00000 -0.00126 -0.00126 -2.15791 D31 -0.99597 -0.00002 0.00000 -0.00080 -0.00080 -0.99676 D32 1.12725 0.00004 0.00000 -0.00044 -0.00044 1.12681 D33 -3.11087 0.00002 0.00000 -0.00019 -0.00019 -3.11106 D34 3.04039 -0.00003 0.00000 -0.00042 -0.00042 3.03996 D35 -1.11958 0.00002 0.00000 -0.00006 -0.00006 -1.11965 D36 0.92548 0.00001 0.00000 0.00019 0.00019 0.92567 D37 1.00312 0.00003 0.00000 -0.00104 -0.00104 1.00209 D38 3.12633 0.00008 0.00000 -0.00067 -0.00067 3.12566 D39 -1.11179 0.00007 0.00000 -0.00042 -0.00042 -1.11221 D40 -0.00003 0.00000 0.00000 -0.00020 -0.00020 -0.00023 D41 2.89254 0.00001 0.00000 0.00091 0.00091 2.89345 D42 -2.89267 -0.00001 0.00000 -0.00101 -0.00101 -2.89368 D43 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D44 -1.15210 -0.00003 0.00000 -0.00005 -0.00005 -1.15214 D45 0.57994 0.00000 0.00000 0.00190 0.00190 0.58184 D46 -2.98723 0.00001 0.00000 -0.00007 -0.00007 -2.98729 D47 1.73960 -0.00002 0.00000 0.00076 0.00076 1.74036 D48 -2.81155 0.00001 0.00000 0.00271 0.00271 -2.80885 D49 -0.09553 0.00002 0.00000 0.00074 0.00074 -0.09479 D50 1.15234 0.00002 0.00000 -0.00037 -0.00037 1.15197 D51 -0.58041 0.00000 0.00000 -0.00037 -0.00037 -0.58079 D52 2.98745 -0.00001 0.00000 -0.00075 -0.00075 2.98670 D53 -1.73927 0.00001 0.00000 -0.00148 -0.00149 -1.74076 D54 2.81116 -0.00001 0.00000 -0.00149 -0.00149 2.80967 D55 0.09584 -0.00002 0.00000 -0.00187 -0.00187 0.09397 D56 -1.21348 0.00002 0.00000 -0.00070 -0.00070 -1.21417 D57 0.96181 0.00002 0.00000 -0.00091 -0.00091 0.96090 D58 2.96138 0.00002 0.00000 -0.00084 -0.00084 2.96054 D59 0.55058 -0.00002 0.00000 -0.00095 -0.00095 0.54963 D60 2.72587 -0.00002 0.00000 -0.00116 -0.00116 2.72471 D61 -1.55775 -0.00002 0.00000 -0.00109 -0.00109 -1.55884 D62 -3.00471 0.00000 0.00000 -0.00075 -0.00075 -3.00546 D63 -0.82943 -0.00001 0.00000 -0.00096 -0.00096 -0.83039 D64 1.17014 -0.00001 0.00000 -0.00089 -0.00089 1.16925 D65 -0.00100 0.00000 0.00000 0.00241 0.00241 0.00140 D66 2.16666 -0.00001 0.00000 0.00220 0.00220 2.16887 D67 -2.09806 -0.00001 0.00000 0.00234 0.00234 -2.09571 D68 -2.16879 0.00001 0.00000 0.00278 0.00278 -2.16602 D69 -0.00113 0.00000 0.00000 0.00257 0.00257 0.00145 D70 2.01734 0.00000 0.00000 0.00271 0.00271 2.02005 D71 2.09587 0.00001 0.00000 0.00285 0.00285 2.09871 D72 -2.01965 0.00000 0.00000 0.00265 0.00264 -2.01701 D73 -0.00119 0.00000 0.00000 0.00278 0.00278 0.00160 D74 1.21446 -0.00002 0.00000 -0.00142 -0.00142 1.21304 D75 -0.54898 0.00001 0.00000 -0.00300 -0.00300 -0.55198 D76 3.00562 0.00000 0.00000 -0.00092 -0.00092 3.00470 D77 -0.96077 -0.00002 0.00000 -0.00124 -0.00124 -0.96202 D78 -2.72422 0.00002 0.00000 -0.00283 -0.00283 -2.72704 D79 0.83038 0.00001 0.00000 -0.00074 -0.00074 0.82964 D80 -2.96029 -0.00002 0.00000 -0.00144 -0.00144 -2.96173 D81 1.55946 0.00002 0.00000 -0.00303 -0.00303 1.55643 D82 -1.16913 0.00001 0.00000 -0.00094 -0.00094 -1.17007 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011172 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-9.301030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058939 -0.079477 -0.154646 2 6 0 -1.803479 0.611001 -1.200507 3 6 0 -1.802744 -0.772381 -1.199833 4 1 0 0.352924 -0.078687 0.898679 5 1 0 -2.132502 1.264627 -1.996717 6 1 0 -2.131948 -1.427612 -1.994598 7 1 0 0.950720 -0.079893 -0.806262 8 8 0 -0.737781 -1.224197 -0.424854 9 8 0 -0.738057 1.064506 -0.426749 10 6 0 -3.304904 0.625799 1.201007 11 6 0 -3.305247 -0.785638 1.201623 12 6 0 -3.627865 -1.446824 0.030849 13 6 0 -4.635191 -0.859532 -0.935804 14 6 0 -4.635489 0.698118 -0.935858 15 6 0 -3.626991 1.285914 0.029376 16 1 0 -2.838674 1.165751 2.021275 17 1 0 -2.839256 -1.325054 2.022387 18 1 0 -3.490272 -2.525754 -0.021433 19 1 0 -4.463403 -1.252565 -1.946921 20 1 0 -4.465314 1.091084 -1.947259 21 1 0 -3.489417 2.364808 -0.023759 22 1 0 -5.632563 1.058936 -0.648056 23 1 0 -5.632615 -1.220663 -0.649561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244814 0.000000 3 C 2.244637 1.383383 0.000000 4 H 1.093582 3.087447 3.087372 0.000000 5 H 3.162634 1.081403 2.212050 4.045386 0.000000 6 H 3.162733 2.212333 1.081367 4.045398 2.692240 7 H 1.104480 2.866771 2.866357 1.806706 3.568077 8 O 1.420619 2.259492 1.392435 2.062419 3.257337 9 O 1.420542 1.392657 2.259507 2.062496 2.109342 10 C 3.694679 2.832272 3.158389 3.737300 3.465265 11 C 3.695386 3.158502 2.832787 3.738151 3.975965 12 C 3.936569 3.013182 2.302286 4.297861 3.701230 13 C 4.822194 3.201738 2.846061 5.371810 3.449789 14 C 4.822095 2.845682 3.202576 5.371519 2.776922 15 C 3.935002 2.300721 3.012543 4.296225 2.517738 16 H 3.831630 3.429176 3.899364 3.604878 4.080773 17 H 3.832815 3.899768 3.429651 3.606406 4.833130 18 H 4.312646 3.751629 2.703829 4.648107 4.484671 19 H 5.003996 3.332448 2.804965 5.715981 3.431011 20 H 5.005252 2.805973 3.334731 5.716918 2.339782 21 H 4.310741 2.702399 3.750996 4.645981 2.635181 22 H 5.825173 3.894577 4.280852 6.285907 3.756544 23 H 5.825894 4.280283 3.895083 6.287117 4.499143 6 7 8 9 10 6 H 0.000000 7 H 3.568099 0.000000 8 O 2.109307 2.075076 0.000000 9 O 3.257566 2.075005 2.288704 0.000000 10 C 3.975451 4.757885 3.557532 3.070954 0.000000 11 C 3.464764 4.758459 3.070773 3.558805 1.411436 12 C 2.518049 4.851051 2.934249 3.855797 2.401945 13 C 2.776686 5.641544 3.947640 4.375925 2.922641 14 C 3.450706 5.641615 4.375905 3.947583 2.518308 15 C 3.700655 4.849656 3.854156 2.933090 1.382827 16 H 4.832414 4.889386 4.013621 3.227330 1.087088 17 H 4.080070 4.890358 3.227284 4.015383 2.167330 18 H 2.635211 5.130361 3.071320 4.541909 3.385410 19 H 2.338504 5.655882 4.024644 4.643054 3.844453 20 H 3.433754 5.657428 4.644647 4.025557 3.387421 21 H 4.484348 5.128712 4.540191 3.069718 2.135005 22 H 4.500045 6.682932 5.405683 4.899510 3.004103 23 H 3.755878 6.683279 4.899991 5.406325 3.500322 11 12 13 14 15 11 C 0.000000 12 C 1.382737 0.000000 13 C 2.518493 1.514608 0.000000 14 C 2.922311 2.559415 1.557650 0.000000 15 C 2.401876 2.732739 2.559488 1.514678 0.000000 16 H 2.167357 3.377894 4.009184 3.491685 2.145587 17 H 1.087093 2.145450 3.491846 4.008852 3.377836 18 H 2.134972 1.088923 2.218831 3.541333 3.814457 19 H 3.387135 2.155791 1.098337 2.203866 3.324036 20 H 3.844906 3.324938 2.203815 1.098323 2.155883 21 H 3.385378 3.814537 3.541326 2.218843 1.088927 22 H 3.498595 3.280025 2.181300 1.098716 2.129026 23 H 3.005457 2.129114 1.098729 2.181272 3.281221 16 17 18 19 20 16 H 0.000000 17 H 2.490805 0.000000 18 H 4.269009 2.458191 0.000000 19 H 4.922863 4.289350 2.505095 0.000000 20 H 4.289615 4.923402 4.212010 2.343649 0.000000 21 H 2.458326 4.269017 4.890562 4.211008 2.504916 22 H 3.865560 4.540621 4.222804 2.897762 1.746835 23 H 4.542515 3.866918 2.586009 1.746774 2.896685 21 22 23 21 H 0.000000 22 H 2.586141 0.000000 23 H 4.223805 2.279600 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 2.587045 -0.000257 0.209880 2 6 0 0.756190 0.691874 -0.889261 3 6 0 0.756462 -0.691509 -0.889906 4 1 0 2.850140 -0.000580 1.271343 5 1 0 0.450772 1.346377 -1.694107 6 1 0 0.450401 -1.345863 -1.694582 7 1 0 3.497478 -0.000358 -0.415411 8 8 0 1.798191 -1.144439 -0.084592 9 8 0 1.798703 1.144265 -0.084275 10 6 0 -0.814733 0.704890 1.467389 11 6 0 -0.815545 -0.706546 1.466627 12 6 0 -1.104042 -1.366497 0.286290 13 6 0 -2.082516 -0.777926 -0.708803 14 6 0 -2.082313 0.779723 -0.707356 15 6 0 -1.102250 1.366241 0.287491 16 1 0 -0.372486 1.243892 2.301447 17 1 0 -0.373898 -1.246912 2.300128 18 1 0 -0.965325 -2.445424 0.237003 19 1 0 -1.881396 -1.170049 -1.714852 20 1 0 -1.882545 1.173599 -1.712974 21 1 0 -0.962837 2.445137 0.239443 22 1 0 -3.087253 1.140612 -0.448449 23 1 0 -3.087991 -1.138985 -0.452163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528235 0.9986180 0.9271240 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 649.0792849495 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 -0.000180 0.000135 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585891 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000130012 -0.000009017 0.000115792 2 6 -0.000055689 -0.000030174 -0.000166891 3 6 -0.000151056 0.000036915 -0.000122318 4 1 0.000031242 0.000004888 0.000027703 5 1 -0.000019505 -0.000007098 -0.000002354 6 1 -0.000008381 0.000012680 -0.000015557 7 1 -0.000017068 -0.000003537 -0.000028924 8 8 0.000047632 0.000045970 0.000091598 9 8 -0.000025525 -0.000046290 0.000097901 10 6 0.000001982 0.000024090 -0.000016526 11 6 -0.000010142 -0.000015452 0.000011884 12 6 0.000023467 -0.000020707 -0.000001689 13 6 0.000001256 -0.000003889 -0.000010008 14 6 0.000029633 0.000010614 -0.000009737 15 6 -0.000011798 0.000005052 0.000028257 16 1 0.000023243 -0.000003220 -0.000014068 17 1 0.000017275 0.000001910 -0.000011798 18 1 -0.000016007 -0.000003291 0.000017219 19 1 0.000002696 0.000004661 0.000002470 20 1 0.000003586 -0.000003931 0.000000226 21 1 -0.000003125 0.000000601 0.000009517 22 1 0.000001407 0.000004851 -0.000002095 23 1 0.000004864 -0.000005627 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166891 RMS 0.000044536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158790 RMS 0.000025904 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 --- -0.03893 -0.00127 0.00197 0.00408 0.00498 Eigenvalues --- 0.01344 0.01459 0.01498 0.01620 0.02296 Eigenvalues --- 0.02369 0.02528 0.02880 0.03198 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05180 Eigenvalues --- 0.05189 0.05477 0.07107 0.07200 0.07503 Eigenvalues --- 0.07512 0.07949 0.08524 0.09134 0.09435 Eigenvalues --- 0.09624 0.10246 0.10658 0.10958 0.11807 Eigenvalues --- 0.11868 0.12629 0.14564 0.18600 0.18976 Eigenvalues --- 0.23122 0.25507 0.25801 0.25891 0.28659 Eigenvalues --- 0.29153 0.29885 0.30414 0.31510 0.31910 Eigenvalues --- 0.31960 0.32772 0.33993 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37812 0.38792 0.39230 Eigenvalues --- 0.41527 0.41580 0.43837 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D29 1 0.56507 0.56429 0.17172 -0.17133 0.15583 D17 R5 D51 D45 D13 1 -0.15578 -0.12223 0.11679 -0.11639 -0.11450 RFO step: Lambda0=6.367227058D-10 Lambda=-1.27426636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05945407 RMS(Int)= 0.00220442 Iteration 2 RMS(Cart)= 0.00265220 RMS(Int)= 0.00064585 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00064584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00003 0.00000 0.00155 0.00155 2.06813 R2 2.08717 0.00000 0.00000 0.00105 0.00105 2.08822 R3 2.68458 0.00003 0.00000 0.00504 0.00522 2.68980 R4 2.68444 0.00005 0.00000 -0.00489 -0.00467 2.67977 R5 2.61421 -0.00007 0.00000 -0.00363 -0.00404 2.61018 R6 2.04356 0.00000 0.00000 0.00171 0.00171 2.04526 R7 2.63174 0.00011 0.00000 0.02215 0.02211 2.65385 R8 4.34773 -0.00003 0.00000 -0.10248 -0.10247 4.24526 R9 2.04349 0.00001 0.00000 -0.00180 -0.00180 2.04168 R10 2.63132 0.00016 0.00000 0.00020 0.00008 2.63140 R11 4.35069 -0.00002 0.00000 0.08531 0.08520 4.43589 R12 2.66723 0.00001 0.00000 0.00106 0.00162 2.66885 R13 2.61316 -0.00002 0.00000 0.00230 0.00258 2.61574 R14 2.05430 0.00000 0.00000 -0.00050 -0.00050 2.05380 R15 2.61299 0.00000 0.00000 -0.00483 -0.00457 2.60843 R16 2.05431 0.00000 0.00000 -0.00007 -0.00007 2.05424 R17 2.86219 0.00000 0.00000 -0.00360 -0.00377 2.85842 R18 2.05777 0.00000 0.00000 0.00011 0.00011 2.05788 R19 2.94353 0.00003 0.00000 0.00178 0.00137 2.94490 R20 2.07556 0.00000 0.00000 0.00124 0.00124 2.07679 R21 2.07630 0.00000 0.00000 0.00023 0.00023 2.07653 R22 2.86233 -0.00001 0.00000 0.00258 0.00244 2.86477 R23 2.07553 0.00000 0.00000 -0.00176 -0.00176 2.07377 R24 2.07627 0.00000 0.00000 -0.00031 -0.00031 2.07596 R25 2.05777 0.00000 0.00000 -0.00005 -0.00005 2.05772 A1 1.92965 0.00000 0.00000 0.00159 0.00157 1.93122 A2 1.91192 0.00004 0.00000 -0.00253 -0.00241 1.90951 A3 1.91213 0.00004 0.00000 0.00815 0.00818 1.92031 A4 1.91804 0.00000 0.00000 0.00063 0.00066 1.91869 A5 1.91803 0.00001 0.00000 0.00157 0.00164 1.91967 A6 1.87321 -0.00010 0.00000 -0.00971 -0.00998 1.86323 A7 2.22049 0.00000 0.00000 -0.01083 -0.01180 2.20869 A8 1.90177 -0.00002 0.00000 -0.00790 -0.00791 1.89386 A9 1.86869 0.00001 0.00000 0.02365 0.02247 1.89116 A10 2.03198 0.00003 0.00000 -0.00093 -0.00071 2.03128 A11 1.54593 0.00001 0.00000 0.03889 0.03945 1.58538 A12 1.78628 -0.00004 0.00000 -0.03140 -0.03070 1.75558 A13 2.22108 -0.00001 0.00000 0.01940 0.01844 2.23952 A14 1.90197 -0.00003 0.00000 0.00025 -0.00049 1.90148 A15 1.86793 0.00001 0.00000 -0.02142 -0.02253 1.84541 A16 2.03228 0.00004 0.00000 0.01532 0.01461 2.04690 A17 1.54482 0.00001 0.00000 -0.03294 -0.03208 1.51275 A18 1.78620 -0.00003 0.00000 -0.00800 -0.00725 1.77895 A19 1.84765 0.00007 0.00000 0.00018 -0.00068 1.84697 A20 1.84772 0.00008 0.00000 0.00404 0.00343 1.85115 A21 2.06881 0.00001 0.00000 -0.00677 -0.00739 2.06142 A22 2.09032 0.00000 0.00000 0.00140 0.00173 2.09206 A23 2.09682 -0.00001 0.00000 0.00390 0.00420 2.10102 A24 2.06901 0.00000 0.00000 0.00715 0.00652 2.07553 A25 2.09027 0.00000 0.00000 -0.00124 -0.00087 2.08941 A26 2.09672 0.00000 0.00000 -0.00615 -0.00586 2.09086 A27 1.69871 -0.00002 0.00000 -0.03112 -0.03054 1.66817 A28 1.64334 -0.00001 0.00000 -0.03172 -0.03192 1.61143 A29 1.73597 0.00002 0.00000 0.01201 0.01223 1.74820 A30 2.10615 0.00000 0.00000 0.02192 0.01999 2.12614 A31 2.07711 -0.00001 0.00000 -0.00192 -0.00197 2.07514 A32 2.02371 0.00001 0.00000 0.00149 0.00189 2.02560 A33 1.96915 -0.00001 0.00000 -0.00171 -0.00516 1.96399 A34 1.92278 0.00000 0.00000 -0.00584 -0.00476 1.91802 A35 1.88603 0.00000 0.00000 0.01116 0.01223 1.89826 A36 1.93675 0.00000 0.00000 0.00200 0.00283 1.93958 A37 1.90553 0.00000 0.00000 -0.00032 0.00090 1.90643 A38 1.83817 0.00000 0.00000 -0.00518 -0.00569 1.83248 A39 1.96917 0.00000 0.00000 0.00135 -0.00225 1.96692 A40 1.93670 0.00000 0.00000 -0.00251 -0.00153 1.93517 A41 1.90558 0.00000 0.00000 0.00013 0.00125 1.90683 A42 1.92284 0.00000 0.00000 0.00569 0.00692 1.92975 A43 1.88584 0.00000 0.00000 -0.01057 -0.00957 1.87627 A44 1.83830 0.00000 0.00000 0.00590 0.00536 1.84366 A45 1.69943 -0.00001 0.00000 0.01967 0.02017 1.71959 A46 1.64408 -0.00001 0.00000 0.03676 0.03666 1.68074 A47 1.73597 0.00001 0.00000 -0.00826 -0.00816 1.72781 A48 2.10570 0.00001 0.00000 -0.01939 -0.02112 2.08458 A49 2.07703 -0.00001 0.00000 -0.00364 -0.00363 2.07339 A50 2.02363 0.00001 0.00000 0.00285 0.00315 2.02678 D1 2.37036 0.00000 0.00000 0.05573 0.05574 2.42610 D2 -1.78954 0.00004 0.00000 0.05649 0.05656 -1.73298 D3 0.29566 -0.00002 0.00000 0.05298 0.05302 0.34868 D4 -2.36970 -0.00001 0.00000 -0.01542 -0.01530 -2.38500 D5 1.79008 -0.00005 0.00000 -0.02366 -0.02366 1.76641 D6 -0.29512 0.00001 0.00000 -0.01955 -0.01949 -0.31461 D7 -0.00130 0.00001 0.00000 -0.05477 -0.05484 -0.05614 D8 2.59148 0.00002 0.00000 0.01758 0.01801 2.60949 D9 -1.77222 -0.00002 0.00000 -0.00172 -0.00103 -1.77325 D10 -2.59188 -0.00003 0.00000 -0.01628 -0.01687 -2.60875 D11 0.00090 -0.00001 0.00000 0.05608 0.05598 0.05688 D12 1.92039 -0.00005 0.00000 0.03677 0.03693 1.95732 D13 1.77146 0.00003 0.00000 0.01211 0.01148 1.78294 D14 -1.91895 0.00004 0.00000 0.08447 0.08433 -1.83462 D15 0.00054 0.00000 0.00000 0.06516 0.06529 0.06582 D16 0.18272 0.00001 0.00000 -0.02072 -0.02066 0.16206 D17 -2.47465 -0.00001 0.00000 0.01631 0.01659 -2.45806 D18 2.15731 0.00000 0.00000 -0.01182 -0.01248 2.14484 D19 0.99584 0.00000 0.00000 -0.05348 -0.05403 0.94181 D20 -1.12754 -0.00001 0.00000 -0.04418 -0.04425 -1.17179 D21 3.11025 -0.00001 0.00000 -0.05399 -0.05443 3.05582 D22 -3.04094 0.00001 0.00000 -0.04545 -0.04507 -3.08601 D23 1.11887 0.00000 0.00000 -0.03615 -0.03530 1.08357 D24 -0.92653 -0.00001 0.00000 -0.04596 -0.04548 -0.97201 D25 -1.00311 0.00004 0.00000 -0.03995 -0.03991 -1.04302 D26 -3.12648 0.00003 0.00000 -0.03065 -0.03013 3.12657 D27 1.11130 0.00002 0.00000 -0.04046 -0.04031 1.07099 D28 -0.18413 0.00000 0.00000 -0.06692 -0.06726 -0.25139 D29 2.47528 0.00001 0.00000 -0.00125 -0.00150 2.47378 D30 -2.15791 0.00001 0.00000 -0.03917 -0.03849 -2.19639 D31 -0.99676 0.00000 0.00000 -0.05736 -0.05701 -1.05377 D32 1.12681 0.00000 0.00000 -0.04631 -0.04628 1.08053 D33 -3.11106 0.00001 0.00000 -0.04989 -0.04961 3.12251 D34 3.03996 0.00000 0.00000 -0.06128 -0.06140 2.97856 D35 -1.11965 0.00000 0.00000 -0.05022 -0.05067 -1.17032 D36 0.92567 0.00001 0.00000 -0.05380 -0.05400 0.87166 D37 1.00209 -0.00004 0.00000 -0.06871 -0.06887 0.93321 D38 3.12566 -0.00004 0.00000 -0.05766 -0.05815 3.06751 D39 -1.11221 -0.00003 0.00000 -0.06124 -0.06148 -1.17369 D40 -0.00023 0.00000 0.00000 0.00724 0.00730 0.00707 D41 2.89345 -0.00001 0.00000 0.00533 0.00555 2.89899 D42 -2.89368 0.00001 0.00000 0.01325 0.01313 -2.88055 D43 -0.00001 0.00000 0.00000 0.01134 0.01138 0.01137 D44 -1.15214 0.00000 0.00000 -0.01836 -0.01814 -1.17029 D45 0.58184 -0.00001 0.00000 0.03299 0.03229 0.61412 D46 -2.98729 0.00000 0.00000 -0.01958 -0.01975 -3.00704 D47 1.74036 -0.00001 0.00000 -0.02476 -0.02438 1.71598 D48 -2.80885 -0.00002 0.00000 0.02658 0.02605 -2.78280 D49 -0.09479 -0.00001 0.00000 -0.02599 -0.02599 -0.12078 D50 1.15197 -0.00001 0.00000 -0.01375 -0.01412 1.13785 D51 -0.58079 0.00001 0.00000 0.03820 0.03899 -0.54180 D52 2.98670 0.00000 0.00000 -0.01910 -0.01871 2.96800 D53 -1.74076 0.00000 0.00000 -0.01256 -0.01310 -1.75385 D54 2.80967 0.00002 0.00000 0.03939 0.04001 2.84968 D55 0.09397 0.00001 0.00000 -0.01791 -0.01768 0.07629 D56 -1.21417 0.00001 0.00000 -0.07657 -0.07585 -1.29002 D57 0.96090 0.00001 0.00000 -0.07967 -0.07953 0.88137 D58 2.96054 0.00001 0.00000 -0.08273 -0.08209 2.87845 D59 0.54963 -0.00001 0.00000 -0.12870 -0.12867 0.42096 D60 2.72471 -0.00001 0.00000 -0.13180 -0.13235 2.59235 D61 -1.55884 -0.00001 0.00000 -0.13486 -0.13491 -1.69375 D62 -3.00546 -0.00001 0.00000 -0.07406 -0.07357 -3.07903 D63 -0.83039 -0.00001 0.00000 -0.07716 -0.07725 -0.90764 D64 1.16925 -0.00001 0.00000 -0.08022 -0.07981 1.08944 D65 0.00140 0.00000 0.00000 0.15907 0.15889 0.16030 D66 2.16887 0.00000 0.00000 0.16565 0.16515 2.33402 D67 -2.09571 0.00000 0.00000 0.17145 0.17154 -1.92418 D68 -2.16602 0.00000 0.00000 0.16651 0.16685 -1.99916 D69 0.00145 0.00000 0.00000 0.17309 0.17311 0.17456 D70 2.02005 0.00000 0.00000 0.17890 0.17950 2.19955 D71 2.09871 0.00000 0.00000 0.17184 0.17162 2.27033 D72 -2.01701 0.00000 0.00000 0.17842 0.17788 -1.83913 D73 0.00160 0.00000 0.00000 0.18422 0.18426 0.18586 D74 1.21304 -0.00001 0.00000 -0.08146 -0.08205 1.13099 D75 -0.55198 0.00001 0.00000 -0.12365 -0.12355 -0.67554 D76 3.00470 0.00000 0.00000 -0.07130 -0.07148 2.93322 D77 -0.96202 -0.00001 0.00000 -0.08352 -0.08368 -1.04570 D78 -2.72704 0.00001 0.00000 -0.12571 -0.12519 -2.85223 D79 0.82964 0.00000 0.00000 -0.07336 -0.07311 0.75653 D80 -2.96173 -0.00001 0.00000 -0.08767 -0.08836 -3.05008 D81 1.55643 0.00001 0.00000 -0.12986 -0.12986 1.42657 D82 -1.17007 0.00000 0.00000 -0.07752 -0.07779 -1.24786 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.281028 0.001800 NO RMS Displacement 0.059362 0.001200 NO Predicted change in Energy=-3.675821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051747 -0.034891 -0.141728 2 6 0 -1.827986 0.583082 -1.223368 3 6 0 -1.786097 -0.796982 -1.184539 4 1 0 0.361335 0.013644 0.906852 5 1 0 -2.153088 1.194893 -2.054864 6 1 0 -2.107727 -1.498431 -1.940724 7 1 0 0.933299 -0.063709 -0.807417 8 8 0 -0.748296 -1.194389 -0.345476 9 8 0 -0.760138 1.083185 -0.460601 10 6 0 -3.266520 0.614957 1.187922 11 6 0 -3.326104 -0.796048 1.197437 12 6 0 -3.678149 -1.457103 0.037972 13 6 0 -4.621562 -0.845313 -0.973798 14 6 0 -4.651098 0.710929 -0.897868 15 6 0 -3.574599 1.272810 0.009659 16 1 0 -2.765475 1.140955 1.996292 17 1 0 -2.879069 -1.348698 2.019892 18 1 0 -3.566812 -2.539518 -0.005179 19 1 0 -4.359184 -1.187723 -1.984588 20 1 0 -4.579906 1.152775 -1.899852 21 1 0 -3.410730 2.347696 -0.049253 22 1 0 -5.621897 1.035802 -0.499342 23 1 0 -5.633075 -1.235654 -0.795047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255045 0.000000 3 C 2.246310 1.381246 0.000000 4 H 1.094405 3.107286 3.105237 0.000000 5 H 3.167610 1.082307 2.204476 4.060719 0.000000 6 H 3.168858 2.219358 1.080412 4.060951 2.696123 7 H 1.105036 2.866365 2.841659 1.808824 3.558931 8 O 1.423382 2.257394 1.392476 2.063722 3.256396 9 O 1.418073 1.404356 2.260909 2.066772 2.120015 10 C 3.633341 2.807974 3.132698 3.688077 3.477314 11 C 3.712493 3.163330 2.836447 3.786456 3.989646 12 C 3.995886 3.029264 2.347372 4.385828 3.706596 13 C 4.815489 3.147485 2.843696 5.394804 3.380015 14 C 4.821280 2.844689 3.250262 5.372867 2.795159 15 C 3.857899 2.246495 2.984777 4.228715 2.507792 16 H 3.726994 3.399458 3.851294 3.497806 4.097535 17 H 3.871482 3.918582 3.430358 3.687147 4.858038 18 H 4.402927 3.775994 2.756495 4.772921 4.488390 19 H 4.917465 3.181536 2.722780 5.664539 3.247869 20 H 5.094483 2.890544 3.481177 5.795780 2.432128 21 H 4.204048 2.645276 3.717164 4.537666 2.633077 22 H 5.784851 3.888821 4.306037 6.230670 3.804943 23 H 5.846867 4.239099 3.891449 6.355325 4.427754 6 7 8 9 10 6 H 0.000000 7 H 3.548331 0.000000 8 O 2.117855 2.078362 0.000000 9 O 3.266726 2.074458 2.280512 0.000000 10 C 3.949384 4.698983 3.459261 3.036250 0.000000 11 C 3.438872 4.764271 3.030569 3.586752 1.412295 12 C 2.526494 4.890980 2.966494 3.900824 2.405256 13 C 2.771439 5.612047 3.939394 4.346616 2.939653 14 C 3.526692 5.638593 4.378039 3.933109 2.505351 15 C 3.692626 4.772321 3.768445 2.859772 1.384192 16 H 4.785299 4.795094 3.873850 3.171913 1.086822 17 H 4.037805 4.917217 3.187313 4.069001 2.167541 18 H 2.638016 5.198482 3.141529 4.605301 3.385908 19 H 2.273218 5.537104 3.965506 4.520253 3.808988 20 H 3.625222 5.750537 4.754629 4.082513 3.398320 21 H 4.479751 5.025960 4.441020 2.965440 2.133959 22 H 4.566104 6.653903 5.361847 4.862144 2.927758 23 H 3.716142 6.670148 4.905596 5.406883 3.599653 11 12 13 14 15 11 C 0.000000 12 C 1.380322 0.000000 13 C 2.528814 1.512612 0.000000 14 C 2.901187 2.553975 1.558373 0.000000 15 C 2.398487 2.732024 2.559251 1.515970 0.000000 16 H 2.168976 3.379038 4.026382 3.480898 2.149134 17 H 1.087058 2.139693 3.500266 3.986912 3.375960 18 H 2.131645 1.088981 2.218344 3.540900 3.812365 19 H 3.368374 2.151075 1.098991 2.207046 3.262947 20 H 3.868220 3.373395 2.202650 1.097392 2.161315 21 H 3.382976 3.815182 3.537824 2.222086 1.088900 22 H 3.391961 3.206468 2.182744 1.098552 2.122895 23 H 3.079830 2.136514 1.098853 2.182667 3.343242 16 17 18 19 20 16 H 0.000000 17 H 2.492355 0.000000 18 H 4.265431 2.447847 0.000000 19 H 4.879555 4.272296 2.524532 0.000000 20 H 4.297934 4.951223 4.271905 2.352410 0.000000 21 H 2.461063 4.269350 4.889904 4.140564 2.493897 22 H 3.794521 4.422158 4.153370 2.957104 1.749530 23 H 4.654349 3.939696 2.567761 1.743590 2.834494 21 22 23 21 H 0.000000 22 H 2.610154 0.000000 23 H 4.281988 2.290650 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 2.584246 -0.009200 0.198863 2 6 0 0.737994 0.693143 -0.888933 3 6 0 0.756500 -0.687696 -0.916888 4 1 0 2.872495 -0.017080 1.254596 5 1 0 0.440468 1.350203 -1.695865 6 1 0 0.439404 -1.345866 -1.712848 7 1 0 3.478996 -0.020908 -0.449513 8 8 0 1.769817 -1.143368 -0.077518 9 8 0 1.797616 1.136971 -0.081199 10 6 0 -0.750153 0.632698 1.491505 11 6 0 -0.832973 -0.775855 1.430714 12 6 0 -1.171345 -1.373551 0.233404 13 6 0 -2.083176 -0.697021 -0.766028 14 6 0 -2.088865 0.853966 -0.614599 15 6 0 -1.022626 1.352303 0.340890 16 1 0 -0.257667 1.110002 2.334607 17 1 0 -0.412401 -1.375509 2.233976 18 1 0 -1.076829 -2.454356 0.139560 19 1 0 -1.805257 -0.994385 -1.786871 20 1 0 -1.989434 1.342703 -1.592106 21 1 0 -0.840013 2.425777 0.337999 22 1 0 -3.062381 1.175871 -0.220316 23 1 0 -3.104464 -1.077986 -0.627053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9600796 1.0052008 0.9328600 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 650.0498835970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 -0.021064 -0.003181 0.007384 Ang= -2.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490213635 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.003063205 -0.000877039 -0.001949018 2 6 0.004388824 0.001864701 0.002059589 3 6 0.001111661 -0.001349286 0.003874432 4 1 -0.000631170 0.000163382 -0.000619463 5 1 0.000492775 0.000370947 0.000346436 6 1 0.000697706 -0.000159129 -0.000047469 7 1 -0.000134587 -0.000174595 0.000220709 8 8 0.000831914 -0.000901108 -0.002079779 9 8 -0.001980783 0.001274408 -0.001811055 10 6 0.000478667 -0.000776305 -0.000010624 11 6 -0.000314591 0.000812002 0.000532629 12 6 0.000500816 -0.000706336 -0.000341249 13 6 -0.000749802 0.001098120 -0.000109045 14 6 0.000337776 -0.000854364 -0.000210587 15 6 -0.001399346 0.000315173 0.000545412 16 1 0.000055124 -0.000111096 0.000043161 17 1 -0.000216562 0.000019867 0.000203782 18 1 -0.000215968 -0.000045450 -0.000108975 19 1 -0.000223591 0.000125486 -0.000129161 20 1 0.000193651 -0.000104805 -0.000222387 21 1 0.000107506 -0.000013118 -0.000327020 22 1 -0.000222356 -0.000218734 -0.000210317 23 1 -0.000044456 0.000247279 0.000349999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388824 RMS 0.001104232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004184131 RMS 0.000651212 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00052 0.00230 0.00409 0.00498 Eigenvalues --- 0.01343 0.01459 0.01499 0.01620 0.02295 Eigenvalues --- 0.02370 0.02528 0.02881 0.03200 0.03489 Eigenvalues --- 0.03603 0.04078 0.04362 0.04638 0.05179 Eigenvalues --- 0.05183 0.05472 0.07117 0.07195 0.07503 Eigenvalues --- 0.07513 0.07949 0.08522 0.09119 0.09425 Eigenvalues --- 0.09632 0.10239 0.10657 0.10960 0.11802 Eigenvalues --- 0.11862 0.12609 0.14545 0.18516 0.18958 Eigenvalues --- 0.23039 0.25493 0.25728 0.25830 0.28627 Eigenvalues --- 0.29031 0.29881 0.30410 0.31505 0.31906 Eigenvalues --- 0.31955 0.32774 0.33995 0.35270 0.35272 Eigenvalues --- 0.35971 0.36064 0.37886 0.38792 0.39269 Eigenvalues --- 0.41502 0.41545 0.43830 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 -0.56579 -0.56325 0.17272 -0.17104 0.15781 D29 R5 D51 D13 D45 1 -0.15409 0.12189 -0.11836 0.11783 0.11495 RFO step: Lambda0=7.088994592D-07 Lambda=-5.94877319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02984766 RMS(Int)= 0.00060600 Iteration 2 RMS(Cart)= 0.00067801 RMS(Int)= 0.00023741 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06813 -0.00077 0.00000 -0.00181 -0.00181 2.06631 R2 2.08822 -0.00023 0.00000 -0.00094 -0.00094 2.08728 R3 2.68980 -0.00139 0.00000 -0.00629 -0.00632 2.68348 R4 2.67977 -0.00033 0.00000 0.00525 0.00518 2.68495 R5 2.61018 0.00231 0.00000 0.00509 0.00509 2.61527 R6 2.04526 -0.00020 0.00000 -0.00165 -0.00165 2.04362 R7 2.65385 -0.00418 0.00000 -0.02144 -0.02144 2.63241 R8 4.24526 0.00066 0.00000 0.09196 0.09197 4.33723 R9 2.04168 -0.00007 0.00000 0.00187 0.00187 2.04355 R10 2.63140 -0.00284 0.00000 0.00003 0.00007 2.63146 R11 4.43589 0.00065 0.00000 -0.07716 -0.07721 4.35869 R12 2.66885 -0.00033 0.00000 -0.00208 -0.00185 2.66700 R13 2.61574 0.00050 0.00000 -0.00289 -0.00279 2.61295 R14 2.05380 0.00000 0.00000 0.00050 0.00050 2.05430 R15 2.60843 0.00064 0.00000 0.00526 0.00538 2.61381 R16 2.05424 0.00006 0.00000 -0.00005 -0.00005 2.05420 R17 2.85842 0.00067 0.00000 0.00442 0.00436 2.86278 R18 2.05788 0.00003 0.00000 0.00017 0.00017 2.05804 R19 2.94490 -0.00124 0.00000 -0.00239 -0.00256 2.94233 R20 2.07679 0.00003 0.00000 -0.00049 -0.00049 2.07630 R21 2.07653 0.00001 0.00000 -0.00048 -0.00048 2.07605 R22 2.86477 0.00017 0.00000 -0.00216 -0.00222 2.86255 R23 2.07377 0.00017 0.00000 0.00101 0.00101 2.07478 R24 2.07596 0.00006 0.00000 0.00065 0.00065 2.07662 R25 2.05772 0.00002 0.00000 -0.00018 -0.00018 2.05754 A1 1.93122 0.00021 0.00000 -0.00043 -0.00045 1.93077 A2 1.90951 -0.00089 0.00000 0.00261 0.00273 1.91224 A3 1.92031 -0.00107 0.00000 -0.00902 -0.00896 1.91134 A4 1.91869 -0.00056 0.00000 -0.00097 -0.00099 1.91771 A5 1.91967 -0.00038 0.00000 -0.00124 -0.00123 1.91844 A6 1.86323 0.00277 0.00000 0.00937 0.00918 1.87241 A7 2.20869 0.00012 0.00000 0.01226 0.01152 2.22021 A8 1.89386 0.00074 0.00000 0.00903 0.00899 1.90285 A9 1.89116 -0.00042 0.00000 -0.02092 -0.02119 1.86997 A10 2.03128 -0.00084 0.00000 0.00151 0.00139 2.03267 A11 1.58538 -0.00006 0.00000 -0.03076 -0.03051 1.55487 A12 1.75558 0.00039 0.00000 0.01552 0.01570 1.77128 A13 2.23952 -0.00014 0.00000 -0.01690 -0.01771 2.22180 A14 1.90148 0.00047 0.00000 -0.00117 -0.00186 1.89962 A15 1.84541 -0.00018 0.00000 0.02116 0.02086 1.86627 A16 2.04690 -0.00063 0.00000 -0.01176 -0.01262 2.03427 A17 1.51275 0.00008 0.00000 0.02633 0.02682 1.53957 A18 1.77895 0.00073 0.00000 0.01468 0.01488 1.79382 A19 1.84697 -0.00205 0.00000 -0.00002 -0.00023 1.84674 A20 1.85115 -0.00196 0.00000 -0.00560 -0.00581 1.84534 A21 2.06142 0.00008 0.00000 0.00640 0.00626 2.06767 A22 2.09206 -0.00013 0.00000 -0.00196 -0.00189 2.09017 A23 2.10102 0.00010 0.00000 -0.00237 -0.00231 2.09871 A24 2.07553 -0.00009 0.00000 -0.00506 -0.00516 2.07037 A25 2.08941 -0.00001 0.00000 0.00061 0.00069 2.09010 A26 2.09086 0.00012 0.00000 0.00362 0.00366 2.09452 A27 1.66817 0.00008 0.00000 0.02288 0.02308 1.69124 A28 1.61143 0.00022 0.00000 0.02017 0.02019 1.63162 A29 1.74820 -0.00008 0.00000 -0.00314 -0.00309 1.74511 A30 2.12614 -0.00031 0.00000 -0.01132 -0.01208 2.11406 A31 2.07514 0.00026 0.00000 0.00076 0.00058 2.07572 A32 2.02560 -0.00004 0.00000 -0.00405 -0.00413 2.02147 A33 1.96399 0.00019 0.00000 0.00464 0.00378 1.96777 A34 1.91802 0.00005 0.00000 0.00117 0.00144 1.91946 A35 1.89826 0.00000 0.00000 -0.00698 -0.00672 1.89154 A36 1.93958 -0.00017 0.00000 -0.00270 -0.00251 1.93707 A37 1.90643 -0.00019 0.00000 -0.00058 -0.00026 1.90617 A38 1.83248 0.00011 0.00000 0.00424 0.00411 1.83659 A39 1.96692 0.00025 0.00000 0.00356 0.00268 1.96960 A40 1.93517 -0.00011 0.00000 0.00052 0.00075 1.93592 A41 1.90683 -0.00033 0.00000 -0.00287 -0.00259 1.90424 A42 1.92975 0.00002 0.00000 -0.00300 -0.00271 1.92705 A43 1.87627 0.00008 0.00000 0.00439 0.00464 1.88091 A44 1.84366 0.00008 0.00000 -0.00292 -0.00305 1.84061 A45 1.71959 0.00007 0.00000 -0.01773 -0.01756 1.70204 A46 1.68074 0.00021 0.00000 -0.02369 -0.02357 1.65718 A47 1.72781 -0.00035 0.00000 0.00191 0.00192 1.72973 A48 2.08458 -0.00011 0.00000 0.01376 0.01302 2.09760 A49 2.07339 0.00025 0.00000 0.00460 0.00451 2.07790 A50 2.02678 -0.00011 0.00000 0.00014 0.00003 2.02681 D1 2.42610 -0.00003 0.00000 -0.03902 -0.03903 2.38707 D2 -1.73298 -0.00070 0.00000 -0.03849 -0.03846 -1.77144 D3 0.34868 0.00015 0.00000 -0.03503 -0.03509 0.31359 D4 -2.38500 -0.00041 0.00000 0.00472 0.00483 -2.38017 D5 1.76641 0.00028 0.00000 0.01203 0.01204 1.77845 D6 -0.31461 -0.00046 0.00000 0.00838 0.00850 -0.30611 D7 -0.05614 0.00025 0.00000 0.06800 0.06790 0.01177 D8 2.60949 -0.00060 0.00000 -0.00409 -0.00377 2.60573 D9 -1.77325 0.00035 0.00000 0.02182 0.02219 -1.75106 D10 -2.60875 0.00047 0.00000 0.02724 0.02674 -2.58201 D11 0.05688 -0.00037 0.00000 -0.04485 -0.04493 0.01195 D12 1.95732 0.00057 0.00000 -0.01895 -0.01897 1.93835 D13 1.78294 -0.00013 0.00000 0.01490 0.01453 1.79747 D14 -1.83462 -0.00097 0.00000 -0.05719 -0.05714 -1.89176 D15 0.06582 -0.00003 0.00000 -0.03128 -0.03118 0.03464 D16 0.16206 0.00019 0.00000 0.02070 0.02070 0.18276 D17 -2.45806 0.00009 0.00000 -0.01915 -0.01900 -2.47706 D18 2.14484 0.00015 0.00000 0.00755 0.00740 2.15223 D19 0.94181 0.00010 0.00000 0.02602 0.02570 0.96751 D20 -1.17179 0.00015 0.00000 0.02140 0.02110 -1.15068 D21 3.05582 0.00029 0.00000 0.02647 0.02615 3.08197 D22 -3.08601 0.00008 0.00000 0.01982 0.02011 -3.06590 D23 1.08357 0.00013 0.00000 0.01520 0.01552 1.09909 D24 -0.97201 0.00027 0.00000 0.02028 0.02056 -0.95145 D25 -1.04302 -0.00075 0.00000 0.01642 0.01641 -1.02660 D26 3.12657 -0.00070 0.00000 0.01180 0.01182 3.13839 D27 1.07099 -0.00056 0.00000 0.01687 0.01687 1.08786 D28 -0.25139 0.00052 0.00000 0.04983 0.04958 -0.20181 D29 2.47378 -0.00011 0.00000 -0.01525 -0.01540 2.45838 D30 -2.19639 0.00022 0.00000 0.01998 0.02003 -2.17637 D31 -1.05377 -0.00005 0.00000 0.02694 0.02709 -1.02668 D32 1.08053 -0.00032 0.00000 0.02085 0.02106 1.10159 D33 3.12251 -0.00033 0.00000 0.02074 0.02092 -3.13976 D34 2.97856 0.00009 0.00000 0.03313 0.03298 3.01155 D35 -1.17032 -0.00018 0.00000 0.02705 0.02695 -1.14337 D36 0.87166 -0.00018 0.00000 0.02694 0.02681 0.89847 D37 0.93321 0.00069 0.00000 0.03906 0.03903 0.97224 D38 3.06751 0.00042 0.00000 0.03298 0.03300 3.10051 D39 -1.17369 0.00042 0.00000 0.03287 0.03286 -1.14083 D40 0.00707 0.00016 0.00000 0.01044 0.01047 0.01754 D41 2.89899 0.00031 0.00000 0.00727 0.00737 2.90637 D42 -2.88055 -0.00010 0.00000 0.00174 0.00169 -2.87886 D43 0.01137 0.00005 0.00000 -0.00143 -0.00141 0.00997 D44 -1.17029 -0.00045 0.00000 0.00760 0.00760 -1.16269 D45 0.61412 -0.00020 0.00000 -0.02740 -0.02763 0.58649 D46 -3.00704 -0.00016 0.00000 0.01476 0.01472 -2.99233 D47 1.71598 -0.00023 0.00000 0.01642 0.01649 1.73247 D48 -2.78280 0.00003 0.00000 -0.01858 -0.01873 -2.80153 D49 -0.12078 0.00007 0.00000 0.02358 0.02361 -0.09717 D50 1.13785 0.00017 0.00000 0.00627 0.00619 1.14405 D51 -0.54180 -0.00009 0.00000 -0.03034 -0.03008 -0.57188 D52 2.96800 0.00019 0.00000 0.01645 0.01661 2.98461 D53 -1.75385 0.00004 0.00000 0.00988 0.00973 -1.74413 D54 2.84968 -0.00023 0.00000 -0.02674 -0.02655 2.82313 D55 0.07629 0.00006 0.00000 0.02005 0.02015 0.09644 D56 -1.29002 -0.00004 0.00000 0.03084 0.03104 -1.25898 D57 0.88137 -0.00008 0.00000 0.03155 0.03160 0.91297 D58 2.87845 0.00007 0.00000 0.03338 0.03356 2.91201 D59 0.42096 0.00016 0.00000 0.06923 0.06920 0.49016 D60 2.59235 0.00012 0.00000 0.06994 0.06976 2.66211 D61 -1.69375 0.00027 0.00000 0.07177 0.07172 -1.62203 D62 -3.07903 -0.00006 0.00000 0.02469 0.02488 -3.05416 D63 -0.90764 -0.00010 0.00000 0.02541 0.02543 -0.88221 D64 1.08944 0.00005 0.00000 0.02724 0.02740 1.11684 D65 0.16030 -0.00014 0.00000 -0.08215 -0.08219 0.07811 D66 2.33402 -0.00001 0.00000 -0.08304 -0.08317 2.25086 D67 -1.92418 -0.00017 0.00000 -0.08800 -0.08798 -2.01216 D68 -1.99916 -0.00022 0.00000 -0.08508 -0.08498 -2.08415 D69 0.17456 -0.00009 0.00000 -0.08597 -0.08596 0.08860 D70 2.19955 -0.00025 0.00000 -0.09093 -0.09078 2.10877 D71 2.27033 -0.00014 0.00000 -0.08835 -0.08839 2.18194 D72 -1.83913 -0.00002 0.00000 -0.08923 -0.08937 -1.92850 D73 0.18586 -0.00018 0.00000 -0.09419 -0.09418 0.09167 D74 1.13099 0.00032 0.00000 0.03593 0.03573 1.16672 D75 -0.67554 0.00014 0.00000 0.06771 0.06773 -0.60781 D76 2.93322 0.00001 0.00000 0.02558 0.02551 2.95873 D77 -1.04570 0.00026 0.00000 0.03490 0.03482 -1.01087 D78 -2.85223 0.00008 0.00000 0.06668 0.06683 -2.78540 D79 0.75653 -0.00005 0.00000 0.02455 0.02461 0.78114 D80 -3.05008 0.00011 0.00000 0.03748 0.03727 -3.01281 D81 1.42657 -0.00006 0.00000 0.06926 0.06928 1.49585 D82 -1.24786 -0.00020 0.00000 0.02712 0.02706 -1.22080 Item Value Threshold Converged? Maximum Force 0.004184 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.139758 0.001800 NO RMS Displacement 0.029853 0.001200 NO Predicted change in Energy=-3.466493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057568 -0.062238 -0.153881 2 6 0 -1.807879 0.592881 -1.213730 3 6 0 -1.798161 -0.790680 -1.182833 4 1 0 0.360059 -0.031244 0.896434 5 1 0 -2.143521 1.226592 -2.023210 6 1 0 -2.114829 -1.465887 -1.965930 7 1 0 0.943332 -0.078481 -0.813554 8 8 0 -0.738264 -1.215245 -0.385682 9 8 0 -0.745789 1.071618 -0.450017 10 6 0 -3.289717 0.622894 1.197396 11 6 0 -3.318279 -0.788126 1.202348 12 6 0 -3.645379 -1.448361 0.031770 13 6 0 -4.624042 -0.849858 -0.957667 14 6 0 -4.646949 0.706414 -0.915328 15 6 0 -3.610964 1.284543 0.026534 16 1 0 -2.806603 1.155649 2.012584 17 1 0 -2.865174 -1.333987 2.025982 18 1 0 -3.526244 -2.529927 -0.014001 19 1 0 -4.402671 -1.212720 -1.970846 20 1 0 -4.526750 1.127787 -1.922025 21 1 0 -3.457530 2.360902 -0.031768 22 1 0 -5.635741 1.042396 -0.573299 23 1 0 -5.627601 -1.232656 -0.726896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243290 0.000000 3 C 2.243457 1.383939 0.000000 4 H 1.093446 3.089058 3.091603 0.000000 5 H 3.162320 1.081436 2.212440 4.046528 0.000000 6 H 3.158015 2.213266 1.081399 4.046777 2.693241 7 H 1.104540 2.860075 2.856462 1.807345 3.563024 8 O 1.420037 2.258109 1.392511 2.062036 3.258652 9 O 1.420813 1.393012 2.261119 2.062071 2.110120 10 C 3.674190 2.830243 3.144586 3.720127 3.471386 11 C 3.709800 3.166373 2.828401 3.767841 3.980373 12 C 3.958235 3.015683 2.306517 4.335828 3.692410 13 C 4.814965 3.174561 2.835455 5.380435 3.405879 14 C 4.827329 2.856965 3.229310 5.375570 2.786600 15 C 3.912096 2.295162 3.009215 4.272827 2.521548 16 H 3.792136 3.423925 3.875028 3.561216 4.090519 17 H 3.861550 3.914898 3.424937 3.657205 4.844926 18 H 4.353477 3.760859 2.716141 4.709104 4.478871 19 H 4.951636 3.250594 2.753644 5.683377 3.325168 20 H 5.055538 2.860081 3.416448 5.759164 2.387421 21 H 4.271116 2.691520 3.743116 4.599772 2.641802 22 H 5.814627 3.907012 4.296361 6.265974 3.785732 23 H 5.832613 4.261440 3.881731 6.319072 4.457258 6 7 8 9 10 6 H 0.000000 7 H 3.550382 0.000000 8 O 2.110672 2.074384 0.000000 9 O 3.257483 2.075576 2.287780 0.000000 10 C 3.968627 4.738623 3.520626 3.063804 0.000000 11 C 3.456246 4.767472 3.059534 3.578640 1.411318 12 C 2.516684 4.862861 2.946172 3.871697 2.403180 13 C 2.773488 5.622405 3.944610 4.357823 2.931504 14 C 3.497754 5.646030 4.387609 3.945749 2.512500 15 C 3.711226 4.827545 3.830309 2.912330 1.382713 16 H 4.814517 4.855115 3.956115 3.212230 1.087087 17 H 4.063961 4.913652 3.217758 4.050839 2.167066 18 H 2.633306 5.160037 3.104733 4.570795 3.385810 19 H 2.301811 5.586194 3.992572 4.572079 3.826997 20 H 3.542095 5.710130 4.711982 4.057786 3.393516 21 H 4.493121 5.092088 4.506494 3.031620 2.135340 22 H 4.541775 6.678195 5.396056 4.891593 2.969035 23 H 3.732180 6.672090 4.901260 5.405407 3.551291 11 12 13 14 15 11 C 0.000000 12 C 1.383169 0.000000 13 C 2.524775 1.514917 0.000000 14 C 2.912656 2.557966 1.557016 0.000000 15 C 2.400866 2.733125 2.559423 1.514794 0.000000 16 H 2.167154 3.377578 4.018399 3.487313 2.146626 17 H 1.087034 2.144454 3.497164 3.998658 3.377971 18 H 2.134625 1.089070 2.217724 3.541508 3.815626 19 H 3.380140 2.153948 1.098730 2.203830 3.294336 20 H 3.859123 3.351219 2.202392 1.097926 2.158731 21 H 3.385086 3.814421 3.539352 2.220974 1.088802 22 H 3.445919 3.245230 2.179884 1.098898 2.125595 23 H 3.041802 2.133379 1.098599 2.181096 3.312215 16 17 18 19 20 16 H 0.000000 17 H 2.490360 0.000000 18 H 4.267130 2.455365 0.000000 19 H 4.901461 4.284068 2.516427 0.000000 20 H 4.294278 4.940438 4.245049 2.344302 0.000000 21 H 2.460836 4.270529 4.891344 4.174217 2.497373 22 H 3.834532 4.481015 4.186202 2.925602 1.748203 23 H 4.600737 3.901232 2.570377 1.745928 2.865641 21 22 23 21 H 0.000000 22 H 2.603136 0.000000 23 H 4.255123 2.280245 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 2.586894 0.003779 0.204386 2 6 0 0.753472 0.686161 -0.893464 3 6 0 0.757175 -0.697762 -0.887891 4 1 0 2.860774 0.014188 1.262925 5 1 0 0.442377 1.336056 -1.699913 6 1 0 0.459437 -1.357119 -1.691648 7 1 0 3.490233 -0.004094 -0.431166 8 8 0 1.793369 -1.141391 -0.070222 9 8 0 1.796144 1.146280 -0.092460 10 6 0 -0.793377 0.678148 1.476656 11 6 0 -0.827336 -0.732591 1.454750 12 6 0 -1.124890 -1.369814 0.263715 13 6 0 -2.073993 -0.749090 -0.740714 14 6 0 -2.092229 0.806224 -0.670257 15 6 0 -1.080134 1.362554 0.309928 16 1 0 -0.330663 1.193782 2.314376 17 1 0 -0.398879 -1.295409 2.280161 18 1 0 -1.008595 -2.450853 0.201216 19 1 0 -1.826460 -1.094210 -1.754039 20 1 0 -1.943076 1.245510 -1.665357 21 1 0 -0.921147 2.439142 0.275719 22 1 0 -3.088709 1.140052 -0.349067 23 1 0 -3.084889 -1.131807 -0.544409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546155 1.0000828 0.9282256 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 649.3124854059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.014075 0.002617 -0.005627 Ang= 1.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490534888 A.U. after 11 cycles NFock= 11 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 0.000028603 0.000389265 0.000162125 2 6 -0.000675865 -0.000389317 0.000121728 3 6 0.000401974 0.000437660 -0.000195318 4 1 0.000064024 -0.000108608 0.000016939 5 1 0.000108464 -0.000023823 -0.000064236 6 1 -0.000104963 -0.000031850 0.000087741 7 1 0.000012874 0.000106350 -0.000003358 8 8 -0.000236788 -0.000178540 -0.000096732 9 8 0.000592532 -0.000228420 -0.000051204 10 6 0.000022006 0.000061808 0.000153558 11 6 -0.000136011 -0.000200082 -0.000363564 12 6 -0.000077967 0.000173258 0.000248387 13 6 0.000173975 -0.000094033 0.000028564 14 6 -0.000151627 0.000092129 0.000117382 15 6 -0.000015663 -0.000062301 -0.000127673 16 1 -0.000045475 0.000005124 0.000001095 17 1 -0.000035253 -0.000029100 0.000026034 18 1 0.000169074 0.000047370 -0.000085926 19 1 -0.000161351 -0.000074571 0.000009024 20 1 0.000156165 -0.000007385 0.000018714 21 1 -0.000092773 0.000013617 0.000020837 22 1 -0.000001264 0.000083159 -0.000168448 23 1 0.000005309 0.000018291 0.000144331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675865 RMS 0.000184446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411682 RMS 0.000077132 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00027 0.00316 0.00433 0.00499 Eigenvalues --- 0.01344 0.01460 0.01499 0.01620 0.02296 Eigenvalues --- 0.02373 0.02528 0.02881 0.03200 0.03503 Eigenvalues --- 0.03609 0.04079 0.04362 0.04643 0.05183 Eigenvalues --- 0.05189 0.05477 0.07118 0.07199 0.07504 Eigenvalues --- 0.07515 0.07950 0.08524 0.09133 0.09447 Eigenvalues --- 0.09633 0.10244 0.10658 0.10962 0.11806 Eigenvalues --- 0.11867 0.12626 0.14560 0.18581 0.18974 Eigenvalues --- 0.23094 0.25509 0.25773 0.25876 0.28655 Eigenvalues --- 0.29126 0.29884 0.30414 0.31509 0.31909 Eigenvalues --- 0.31987 0.32774 0.33999 0.35270 0.35273 Eigenvalues --- 0.35972 0.36065 0.37936 0.38792 0.39292 Eigenvalues --- 0.41528 0.41573 0.43843 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56718 0.56208 0.17237 -0.17074 -0.15683 D29 R5 D51 D45 D13 1 0.15490 -0.12205 0.11700 -0.11643 -0.11432 RFO step: Lambda0=2.865326434D-07 Lambda=-2.04627363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05263226 RMS(Int)= 0.00174428 Iteration 2 RMS(Cart)= 0.00217287 RMS(Int)= 0.00045561 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00045561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06631 0.00003 0.00000 0.00076 0.00076 2.06707 R2 2.08728 0.00001 0.00000 -0.00004 -0.00004 2.08724 R3 2.68348 0.00022 0.00000 0.00574 0.00590 2.68938 R4 2.68495 -0.00026 0.00000 -0.00521 -0.00503 2.67991 R5 2.61527 -0.00031 0.00000 -0.00278 -0.00312 2.61215 R6 2.04362 0.00000 0.00000 0.00072 0.00072 2.04434 R7 2.63241 0.00041 0.00000 0.00602 0.00597 2.63839 R8 4.33723 0.00011 0.00000 -0.02123 -0.02126 4.31597 R9 2.04355 -0.00001 0.00000 -0.00087 -0.00087 2.04267 R10 2.63146 -0.00002 0.00000 -0.00364 -0.00373 2.62774 R11 4.35869 0.00009 0.00000 0.02133 0.02128 4.37997 R12 2.66700 0.00006 0.00000 0.00063 0.00050 2.66750 R13 2.61295 0.00006 0.00000 0.00293 0.00289 2.61584 R14 2.05430 -0.00002 0.00000 -0.00031 -0.00031 2.05399 R15 2.61381 -0.00033 0.00000 -0.00430 -0.00438 2.60943 R16 2.05420 0.00002 0.00000 0.00047 0.00047 2.05466 R17 2.86278 -0.00011 0.00000 -0.00252 -0.00243 2.86034 R18 2.05804 -0.00002 0.00000 -0.00076 -0.00076 2.05728 R19 2.94233 0.00006 0.00000 0.00240 0.00266 2.94499 R20 2.07630 -0.00002 0.00000 -0.00144 -0.00144 2.07486 R21 2.07605 0.00002 0.00000 0.00084 0.00084 2.07689 R22 2.86255 -0.00008 0.00000 0.00039 0.00050 2.86305 R23 2.07478 0.00000 0.00000 0.00133 0.00133 2.07611 R24 2.07662 -0.00003 0.00000 -0.00110 -0.00110 2.07552 R25 2.05754 0.00000 0.00000 0.00060 0.00060 2.05814 A1 1.93077 -0.00003 0.00000 -0.00208 -0.00209 1.92868 A2 1.91224 0.00001 0.00000 -0.00322 -0.00327 1.90897 A3 1.91134 0.00017 0.00000 0.00660 0.00654 1.91789 A4 1.91771 0.00008 0.00000 0.00038 0.00044 1.91814 A5 1.91844 -0.00007 0.00000 -0.00176 -0.00169 1.91675 A6 1.87241 -0.00015 0.00000 0.00019 0.00016 1.87257 A7 2.22021 0.00000 0.00000 -0.00627 -0.00671 2.21350 A8 1.90285 -0.00009 0.00000 -0.00627 -0.00622 1.89663 A9 1.86997 0.00005 0.00000 0.00871 0.00788 1.87784 A10 2.03267 0.00001 0.00000 -0.00461 -0.00479 2.02788 A11 1.55487 -0.00003 0.00000 -0.00247 -0.00204 1.55283 A12 1.77128 0.00014 0.00000 0.02860 0.02902 1.80030 A13 2.22180 0.00003 0.00000 0.00576 0.00533 2.22714 A14 1.89962 0.00005 0.00000 0.00738 0.00760 1.90722 A15 1.86627 -0.00002 0.00000 -0.00671 -0.00749 1.85878 A16 2.03427 -0.00005 0.00000 -0.00011 -0.00024 2.03404 A17 1.53957 -0.00005 0.00000 -0.00277 -0.00239 1.53718 A18 1.79382 0.00001 0.00000 -0.01663 -0.01617 1.77765 A19 1.84674 0.00008 0.00000 0.00015 -0.00019 1.84655 A20 1.84534 0.00012 0.00000 0.00662 0.00639 1.85173 A21 2.06767 -0.00009 0.00000 -0.00016 -0.00072 2.06696 A22 2.09017 0.00004 0.00000 0.00073 0.00099 2.09116 A23 2.09871 0.00004 0.00000 -0.00292 -0.00267 2.09604 A24 2.07037 0.00006 0.00000 0.00015 -0.00047 2.06990 A25 2.09010 -0.00002 0.00000 -0.00031 -0.00003 2.09007 A26 2.09452 -0.00004 0.00000 0.00305 0.00331 2.09783 A27 1.69124 0.00006 0.00000 0.00533 0.00572 1.69697 A28 1.63162 0.00000 0.00000 0.01667 0.01612 1.64774 A29 1.74511 -0.00006 0.00000 -0.01730 -0.01713 1.72798 A30 2.11406 0.00001 0.00000 -0.01166 -0.01240 2.10166 A31 2.07572 0.00000 0.00000 0.00408 0.00408 2.07980 A32 2.02147 -0.00001 0.00000 0.00537 0.00616 2.02763 A33 1.96777 0.00004 0.00000 0.00452 0.00199 1.96976 A34 1.91946 -0.00001 0.00000 0.00610 0.00693 1.92639 A35 1.89154 -0.00003 0.00000 -0.01074 -0.01000 1.88154 A36 1.93707 0.00000 0.00000 -0.00040 0.00028 1.93734 A37 1.90617 0.00001 0.00000 -0.00215 -0.00136 1.90481 A38 1.83659 0.00000 0.00000 0.00209 0.00173 1.83832 A39 1.96960 -0.00008 0.00000 -0.00035 -0.00282 1.96678 A40 1.93592 0.00003 0.00000 0.00063 0.00127 1.93719 A41 1.90424 0.00006 0.00000 0.00329 0.00406 1.90830 A42 1.92705 -0.00001 0.00000 -0.00899 -0.00820 1.91885 A43 1.88091 0.00003 0.00000 0.00891 0.00964 1.89055 A44 1.84061 -0.00003 0.00000 -0.00322 -0.00358 1.83703 A45 1.70204 0.00000 0.00000 0.00329 0.00371 1.70574 A46 1.65718 -0.00001 0.00000 -0.01750 -0.01814 1.63904 A47 1.72973 0.00004 0.00000 0.01159 0.01174 1.74147 A48 2.09760 0.00001 0.00000 0.01232 0.01168 2.10929 A49 2.07790 0.00001 0.00000 -0.00333 -0.00340 2.07450 A50 2.02681 -0.00004 0.00000 -0.00783 -0.00708 2.01973 D1 2.38707 0.00008 0.00000 -0.01647 -0.01643 2.37064 D2 -1.77144 0.00010 0.00000 -0.02089 -0.02084 -1.79229 D3 0.31359 -0.00004 0.00000 -0.02269 -0.02254 0.29105 D4 -2.38017 0.00008 0.00000 0.02039 0.02036 -2.35981 D5 1.77845 0.00006 0.00000 0.01985 0.01982 1.79827 D6 -0.30611 0.00009 0.00000 0.02028 0.02015 -0.28596 D7 0.01177 -0.00010 0.00000 -0.06310 -0.06309 -0.05133 D8 2.60573 -0.00006 0.00000 -0.03745 -0.03729 2.56844 D9 -1.75106 -0.00003 0.00000 -0.05643 -0.05603 -1.80709 D10 -2.58201 0.00004 0.00000 -0.02793 -0.02813 -2.61014 D11 0.01195 0.00008 0.00000 -0.00229 -0.00233 0.00962 D12 1.93835 0.00012 0.00000 -0.02126 -0.02107 1.91727 D13 1.79747 -0.00010 0.00000 -0.06208 -0.06246 1.73500 D14 -1.89176 -0.00006 0.00000 -0.03643 -0.03666 -1.92842 D15 0.03464 -0.00003 0.00000 -0.05541 -0.05540 -0.02076 D16 0.18276 -0.00007 0.00000 -0.01064 -0.01058 0.17218 D17 -2.47706 0.00006 0.00000 0.02078 0.02080 -2.45626 D18 2.15223 0.00002 0.00000 0.00996 0.00942 2.16165 D19 0.96751 -0.00001 0.00000 0.04557 0.04595 1.01346 D20 -1.15068 -0.00002 0.00000 0.03597 0.03706 -1.11363 D21 3.08197 0.00001 0.00000 0.04588 0.04643 3.12839 D22 -3.06590 -0.00001 0.00000 0.03990 0.03977 -3.02613 D23 1.09909 -0.00002 0.00000 0.03030 0.03088 1.12997 D24 -0.95145 0.00001 0.00000 0.04021 0.04025 -0.91120 D25 -1.02660 0.00001 0.00000 0.03706 0.03701 -0.98959 D26 3.13839 0.00000 0.00000 0.02747 0.02812 -3.11667 D27 1.08786 0.00003 0.00000 0.03737 0.03749 1.12535 D28 -0.20181 -0.00003 0.00000 0.01540 0.01533 -0.18647 D29 2.45838 0.00003 0.00000 0.03968 0.03956 2.49794 D30 -2.17637 -0.00003 0.00000 0.02784 0.02840 -2.14797 D31 -1.02668 0.00000 0.00000 0.04888 0.04852 -0.97817 D32 1.10159 0.00002 0.00000 0.04081 0.03980 1.14139 D33 -3.13976 0.00000 0.00000 0.04741 0.04693 -3.09283 D34 3.01155 0.00000 0.00000 0.04512 0.04520 3.05674 D35 -1.14337 0.00001 0.00000 0.03705 0.03648 -1.10689 D36 0.89847 0.00000 0.00000 0.04365 0.04361 0.94208 D37 0.97224 0.00006 0.00000 0.04722 0.04718 1.01942 D38 3.10051 0.00008 0.00000 0.03915 0.03846 3.13898 D39 -1.14083 0.00006 0.00000 0.04575 0.04559 -1.09524 D40 0.01754 -0.00002 0.00000 -0.04127 -0.04125 -0.02371 D41 2.90637 -0.00002 0.00000 -0.02812 -0.02807 2.87830 D42 -2.87886 0.00000 0.00000 -0.03025 -0.03028 -2.90914 D43 0.00997 0.00001 0.00000 -0.01710 -0.01710 -0.00713 D44 -1.16269 0.00007 0.00000 0.01839 0.01866 -1.14404 D45 0.58649 0.00006 0.00000 0.00268 0.00224 0.58874 D46 -2.99233 0.00002 0.00000 0.00367 0.00354 -2.98878 D47 1.73247 0.00004 0.00000 0.00785 0.00819 1.74066 D48 -2.80153 0.00004 0.00000 -0.00786 -0.00823 -2.80976 D49 -0.09717 -0.00001 0.00000 -0.00687 -0.00692 -0.10409 D50 1.14405 -0.00001 0.00000 0.01338 0.01308 1.15713 D51 -0.57188 -0.00004 0.00000 -0.00731 -0.00685 -0.57873 D52 2.98461 -0.00004 0.00000 -0.00260 -0.00247 2.98214 D53 -1.74413 -0.00001 0.00000 0.00070 0.00034 -1.74378 D54 2.82313 -0.00004 0.00000 -0.01999 -0.01959 2.80354 D55 0.09644 -0.00004 0.00000 -0.01528 -0.01521 0.08123 D56 -1.25898 0.00001 0.00000 0.08209 0.08234 -1.17664 D57 0.91297 0.00002 0.00000 0.08948 0.08947 1.00243 D58 2.91201 -0.00001 0.00000 0.08930 0.08964 3.00165 D59 0.49016 0.00008 0.00000 0.09681 0.09680 0.58696 D60 2.66211 0.00009 0.00000 0.10420 0.10392 2.76603 D61 -1.62203 0.00006 0.00000 0.10402 0.10410 -1.51793 D62 -3.05416 0.00008 0.00000 0.09211 0.09224 -2.96191 D63 -0.88221 0.00009 0.00000 0.09950 0.09937 -0.78284 D64 1.11684 0.00006 0.00000 0.09931 0.09954 1.21638 D65 0.07811 -0.00003 0.00000 -0.12698 -0.12693 -0.04882 D66 2.25086 -0.00008 0.00000 -0.13862 -0.13887 2.11199 D67 -2.01216 -0.00006 0.00000 -0.14022 -0.14007 -2.15223 D68 -2.08415 -0.00004 0.00000 -0.13806 -0.13777 -2.22192 D69 0.08860 -0.00009 0.00000 -0.14970 -0.14971 -0.06111 D70 2.10877 -0.00007 0.00000 -0.15130 -0.15091 1.95786 D71 2.18194 -0.00004 0.00000 -0.13910 -0.13922 2.04272 D72 -1.92850 -0.00009 0.00000 -0.15075 -0.15115 -2.07965 D73 0.09167 -0.00007 0.00000 -0.15235 -0.15236 -0.06068 D74 1.16672 -0.00001 0.00000 0.08425 0.08396 1.25068 D75 -0.60781 -0.00001 0.00000 0.08853 0.08847 -0.51934 D76 2.95873 0.00002 0.00000 0.08667 0.08650 3.04524 D77 -1.01087 0.00002 0.00000 0.09061 0.09063 -0.92024 D78 -2.78540 0.00001 0.00000 0.09488 0.09513 -2.69027 D79 0.78114 0.00005 0.00000 0.09303 0.09317 0.87431 D80 -3.01281 0.00004 0.00000 0.09419 0.09386 -2.91895 D81 1.49585 0.00004 0.00000 0.09846 0.09837 1.59422 D82 -1.22080 0.00007 0.00000 0.09660 0.09640 -1.12439 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.250487 0.001800 NO RMS Displacement 0.052631 0.001200 NO Predicted change in Energy=-1.432831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060807 -0.083332 -0.155653 2 6 0 -1.808085 0.626428 -1.186108 3 6 0 -1.800174 -0.755542 -1.214653 4 1 0 0.353761 -0.108310 0.897939 5 1 0 -2.123237 1.289588 -1.980607 6 1 0 -2.144968 -1.400844 -2.010345 7 1 0 0.953927 -0.070416 -0.805373 8 8 0 -0.736766 -1.224364 -0.451132 9 8 0 -0.734231 1.063518 -0.408234 10 6 0 -3.315227 0.623455 1.203785 11 6 0 -3.299626 -0.788038 1.200903 12 6 0 -3.625268 -1.450225 0.033764 13 6 0 -4.646683 -0.866877 -0.918857 14 6 0 -4.623152 0.691017 -0.951997 15 6 0 -3.628968 1.281404 0.027009 16 1 0 -2.860306 1.167252 2.027637 17 1 0 -2.826468 -1.324076 2.020028 18 1 0 -3.472768 -2.526511 -0.025800 19 1 0 -4.512401 -1.283960 -1.925604 20 1 0 -4.415111 1.060033 -1.965671 21 1 0 -3.503792 2.362265 -0.020411 22 1 0 -5.621728 1.075194 -0.703895 23 1 0 -5.640664 -1.205394 -0.594344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249079 0.000000 3 C 2.244237 1.382288 0.000000 4 H 1.093847 3.091386 3.085675 0.000000 5 H 3.159971 1.081818 2.207627 4.046685 0.000000 6 H 3.168780 2.214202 1.080936 4.046283 2.690685 7 H 1.104521 2.873894 2.867400 1.806351 3.563668 8 O 1.423161 2.261272 1.390538 2.062721 3.252930 9 O 1.418150 1.396173 2.257328 2.064702 2.110167 10 C 3.707455 2.825433 3.169521 3.753731 3.464812 11 C 3.691797 3.150116 2.843295 3.728412 3.977742 12 C 3.935915 3.017073 2.317778 4.287214 3.717575 13 C 4.832897 3.218543 2.864001 5.374068 3.485030 14 C 4.813860 2.825522 3.182880 5.369436 2.768736 15 C 3.938313 2.283913 3.005888 4.307197 2.509545 16 H 3.855336 3.424590 3.915797 3.637788 4.077286 17 H 3.822223 3.888557 3.440882 3.584833 4.830202 18 H 4.297923 3.749467 2.710584 4.619882 4.495010 19 H 5.048610 3.392604 2.853217 5.747528 3.512019 20 H 4.961582 2.755415 3.270816 5.683962 2.303390 21 H 4.324997 2.692100 3.748233 4.672025 2.626583 22 H 5.825286 3.870115 4.268108 6.298652 3.730335 23 H 5.827370 4.288871 3.916186 6.274044 4.529785 6 7 8 9 10 6 H 0.000000 7 H 3.581221 0.000000 8 O 2.108394 2.077384 0.000000 9 O 3.260372 2.072053 2.288286 0.000000 10 C 3.974661 4.769051 3.577939 3.074703 0.000000 11 C 3.467115 4.757398 3.080236 3.549484 1.411582 12 C 2.524304 4.855620 2.937615 3.856470 2.401088 13 C 2.781196 5.658097 3.953988 4.392544 2.915386 14 C 3.411360 5.630727 4.361599 3.944381 2.522425 15 C 3.680696 4.850072 3.856466 2.935372 1.384244 16 H 4.838608 4.909800 4.046424 3.234876 1.086923 17 H 4.088306 4.883230 3.237812 3.996814 2.167491 18 H 2.639810 5.122086 3.059771 4.531462 3.385113 19 H 2.371831 5.710372 4.053768 4.699748 3.855455 20 H 3.348352 5.608099 4.587213 3.996811 3.383164 21 H 4.468471 5.138615 4.550370 3.083442 2.134870 22 H 4.463792 6.675475 5.405064 4.896446 3.027087 23 H 3.776659 6.694874 4.906025 5.408852 3.462024 11 12 13 14 15 11 C 0.000000 12 C 1.380850 0.000000 13 C 2.512800 1.513629 0.000000 14 C 2.928191 2.559768 1.558424 0.000000 15 C 2.401891 2.731640 2.558421 1.515061 0.000000 16 H 2.167868 3.378148 4.001332 3.494660 2.146249 17 H 1.087281 2.144583 3.487013 4.015172 3.377078 18 H 2.134729 1.088667 2.220363 3.540298 3.811483 19 H 3.389957 2.157260 1.097966 2.204702 3.342790 20 H 3.832344 3.304994 2.205091 1.098631 2.153555 21 H 3.384922 3.814809 3.541294 2.216730 1.089118 22 H 3.534409 3.302686 2.183703 1.098318 2.132566 23 H 2.979523 2.125155 1.099045 2.181656 3.258399 16 17 18 19 20 16 H 0.000000 17 H 2.491570 0.000000 18 H 4.270316 2.459464 0.000000 19 H 4.936191 4.290919 2.496802 0.000000 20 H 4.286657 4.908519 4.185021 2.346353 0.000000 21 H 2.456956 4.267466 4.888877 4.235801 2.512041 22 H 3.885254 4.581455 4.248543 2.879026 1.745920 23 H 4.498292 3.843009 2.601608 1.746827 2.917992 21 22 23 21 H 0.000000 22 H 2.570867 0.000000 23 H 4.198072 2.283296 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 2.588414 -0.010444 0.212985 2 6 0 0.754007 0.703139 -0.875181 3 6 0 0.758673 -0.678893 -0.901387 4 1 0 2.848956 -0.034597 1.275075 5 1 0 0.465258 1.365949 -1.679941 6 1 0 0.436438 -1.324453 -1.706273 7 1 0 3.501007 -0.001183 -0.409152 8 8 0 1.796851 -1.149607 -0.105013 9 8 0 1.804883 1.138324 -0.065508 10 6 0 -0.825470 0.708400 1.467530 11 6 0 -0.813990 -0.703136 1.467255 12 6 0 -1.105781 -1.366230 0.291708 13 6 0 -2.095865 -0.781416 -0.692567 14 6 0 -2.066695 0.776347 -0.727321 15 6 0 -1.101141 1.365383 0.280724 16 1 0 -0.394322 1.252177 2.304082 17 1 0 -0.367684 -1.239248 2.301266 18 1 0 -0.954736 -2.443052 0.238455 19 1 0 -1.932120 -1.200500 -1.694109 20 1 0 -1.826675 1.143131 -1.734718 21 1 0 -0.971358 2.445796 0.235523 22 1 0 -3.071239 1.163843 -0.510436 23 1 0 -3.100302 -1.116501 -0.398077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526864 0.9975428 0.9265074 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 648.9674965943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006777 0.001083 -0.000863 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490502788 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000067299 -0.001264991 -0.000466075 2 6 0.002378633 0.001002269 -0.000326268 3 6 -0.001483819 -0.001142917 0.000678473 4 1 -0.000197993 0.000354758 -0.000035304 5 1 -0.000317229 0.000132116 0.000255378 6 1 0.000279242 0.000094475 -0.000240630 7 1 0.000000611 -0.000366681 0.000028207 8 8 0.001056345 0.000573498 0.000046445 9 8 -0.001877702 0.000735918 0.000175986 10 6 0.000056964 -0.000078994 -0.000636277 11 6 0.000241464 0.000495059 0.001147568 12 6 0.000333952 -0.000508397 -0.000934389 13 6 -0.000556470 0.000354744 -0.000111842 14 6 0.000494855 -0.000453720 -0.000233069 15 6 -0.000271139 0.000186812 0.000611179 16 1 0.000076510 0.000009314 0.000021585 17 1 0.000054673 0.000072383 -0.000060591 18 1 -0.000337149 -0.000120561 0.000203737 19 1 0.000203198 0.000122135 -0.000085395 20 1 -0.000193302 -0.000079528 -0.000070986 21 1 0.000245837 -0.000039614 -0.000093600 22 1 -0.000103747 -0.000169222 0.000266759 23 1 -0.000016438 0.000091143 -0.000140890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378633 RMS 0.000589237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239369 RMS 0.000225375 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00029 0.00088 0.00339 0.00486 Eigenvalues --- 0.01345 0.01460 0.01499 0.01619 0.02295 Eigenvalues --- 0.02377 0.02529 0.02879 0.03198 0.03513 Eigenvalues --- 0.03613 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07085 0.07199 0.07503 Eigenvalues --- 0.07506 0.07950 0.08524 0.09123 0.09462 Eigenvalues --- 0.09631 0.10234 0.10658 0.10966 0.11806 Eigenvalues --- 0.11868 0.12634 0.14564 0.18596 0.18977 Eigenvalues --- 0.23135 0.25512 0.25793 0.25886 0.28659 Eigenvalues --- 0.29198 0.29885 0.30415 0.31510 0.31907 Eigenvalues --- 0.31992 0.32767 0.33996 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37957 0.38792 0.39302 Eigenvalues --- 0.41524 0.41589 0.43845 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56728 -0.56140 -0.17316 0.17142 0.15395 D29 R5 D45 D51 D9 1 -0.15057 0.12228 0.11758 -0.11616 -0.11420 RFO step: Lambda0=8.340238950D-07 Lambda=-1.71449700D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01743356 RMS(Int)= 0.00024389 Iteration 2 RMS(Cart)= 0.00029317 RMS(Int)= 0.00008733 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06707 -0.00010 0.00000 -0.00118 -0.00118 2.06589 R2 2.08724 -0.00002 0.00000 0.00062 0.00062 2.08786 R3 2.68938 -0.00075 0.00000 -0.00736 -0.00738 2.68200 R4 2.67991 0.00087 0.00000 0.00561 0.00551 2.68543 R5 2.61215 0.00086 0.00000 0.00246 0.00249 2.61464 R6 2.04434 -0.00001 0.00000 -0.00078 -0.00078 2.04356 R7 2.63839 -0.00124 0.00000 -0.00742 -0.00743 2.63096 R8 4.31597 -0.00015 0.00000 0.03800 0.03798 4.35395 R9 2.04267 0.00003 0.00000 0.00107 0.00107 2.04374 R10 2.62774 0.00017 0.00000 0.00686 0.00691 2.63465 R11 4.37997 -0.00014 0.00000 -0.03931 -0.03931 4.34065 R12 2.66750 -0.00012 0.00000 -0.00009 -0.00015 2.66735 R13 2.61584 -0.00030 0.00000 -0.00339 -0.00341 2.61243 R14 2.05399 0.00005 0.00000 0.00028 0.00028 2.05427 R15 2.60943 0.00099 0.00000 0.00423 0.00419 2.61362 R16 2.05466 -0.00006 0.00000 -0.00049 -0.00049 2.05418 R17 2.86034 0.00035 0.00000 0.00210 0.00214 2.86248 R18 2.05728 0.00006 0.00000 0.00044 0.00044 2.05772 R19 2.94499 -0.00036 0.00000 -0.00181 -0.00171 2.94329 R20 2.07486 0.00006 0.00000 0.00051 0.00051 2.07536 R21 2.07689 -0.00005 0.00000 -0.00066 -0.00066 2.07624 R22 2.86305 0.00022 0.00000 -0.00118 -0.00114 2.86191 R23 2.07611 0.00000 0.00000 -0.00041 -0.00041 2.07570 R24 2.07552 0.00010 0.00000 0.00082 0.00082 2.07634 R25 2.05814 -0.00001 0.00000 -0.00036 -0.00036 2.05778 A1 1.92868 0.00008 0.00000 0.00231 0.00230 1.93098 A2 1.90897 0.00002 0.00000 0.00480 0.00490 1.91387 A3 1.91789 -0.00048 0.00000 -0.00753 -0.00744 1.91045 A4 1.91814 -0.00027 0.00000 -0.00024 -0.00016 1.91798 A5 1.91675 0.00026 0.00000 0.00225 0.00235 1.91910 A6 1.87257 0.00039 0.00000 -0.00171 -0.00209 1.87048 A7 2.21350 0.00002 0.00000 0.00942 0.00909 2.22260 A8 1.89663 0.00029 0.00000 0.00482 0.00453 1.90116 A9 1.87784 -0.00016 0.00000 -0.01163 -0.01163 1.86621 A10 2.02788 -0.00006 0.00000 0.00793 0.00767 2.03554 A11 1.55283 0.00000 0.00000 -0.01229 -0.01215 1.54068 A12 1.80030 -0.00032 0.00000 -0.01523 -0.01520 1.78511 A13 2.22714 -0.00005 0.00000 -0.00634 -0.00658 2.22055 A14 1.90722 -0.00021 0.00000 -0.00732 -0.00742 1.89980 A15 1.85878 0.00005 0.00000 0.01178 0.01173 1.87051 A16 2.03404 0.00013 0.00000 -0.00054 -0.00070 2.03334 A17 1.53718 0.00012 0.00000 0.01174 0.01181 1.54899 A18 1.77765 0.00010 0.00000 0.00423 0.00438 1.78204 A19 1.84655 -0.00018 0.00000 -0.00268 -0.00300 1.84355 A20 1.85173 -0.00033 0.00000 -0.00903 -0.00947 1.84226 A21 2.06696 0.00025 0.00000 0.00275 0.00273 2.06968 A22 2.09116 -0.00012 0.00000 -0.00119 -0.00119 2.08997 A23 2.09604 -0.00012 0.00000 0.00007 0.00007 2.09611 A24 2.06990 -0.00021 0.00000 -0.00177 -0.00181 2.06809 A25 2.09007 0.00008 0.00000 0.00040 0.00041 2.09047 A26 2.09783 0.00013 0.00000 -0.00034 -0.00034 2.09749 A27 1.69697 -0.00014 0.00000 0.00365 0.00370 1.70066 A28 1.64774 0.00006 0.00000 0.00039 0.00032 1.64806 A29 1.72798 0.00014 0.00000 0.00596 0.00597 1.73395 A30 2.10166 -0.00008 0.00000 0.00167 0.00160 2.10326 A31 2.07980 0.00002 0.00000 -0.00243 -0.00248 2.07732 A32 2.02763 0.00004 0.00000 -0.00328 -0.00321 2.02441 A33 1.96976 -0.00010 0.00000 -0.00042 -0.00054 1.96922 A34 1.92639 0.00005 0.00000 -0.00289 -0.00285 1.92354 A35 1.88154 0.00011 0.00000 0.00322 0.00326 1.88480 A36 1.93734 0.00000 0.00000 -0.00078 -0.00075 1.93659 A37 1.90481 -0.00008 0.00000 0.00040 0.00044 1.90525 A38 1.83832 0.00003 0.00000 0.00072 0.00071 1.83903 A39 1.96678 0.00027 0.00000 0.00242 0.00230 1.96907 A40 1.93719 -0.00014 0.00000 -0.00036 -0.00034 1.93686 A41 1.90830 -0.00020 0.00000 -0.00287 -0.00283 1.90547 A42 1.91885 0.00004 0.00000 0.00335 0.00338 1.92222 A43 1.89055 -0.00008 0.00000 -0.00360 -0.00356 1.88700 A44 1.83703 0.00009 0.00000 0.00078 0.00077 1.83780 A45 1.70574 -0.00001 0.00000 -0.01006 -0.01001 1.69574 A46 1.63904 0.00003 0.00000 0.00239 0.00230 1.64134 A47 1.74147 -0.00014 0.00000 -0.00456 -0.00454 1.73693 A48 2.10929 -0.00004 0.00000 -0.00096 -0.00101 2.10828 A49 2.07450 -0.00002 0.00000 0.00259 0.00249 2.07699 A50 2.01973 0.00011 0.00000 0.00360 0.00367 2.02340 D1 2.37064 -0.00030 0.00000 0.03339 0.03333 2.40397 D2 -1.79229 -0.00036 0.00000 0.03917 0.03924 -1.75305 D3 0.29105 0.00004 0.00000 0.04073 0.04074 0.33178 D4 -2.35981 -0.00024 0.00000 -0.05234 -0.05227 -2.41208 D5 1.79827 -0.00020 0.00000 -0.05179 -0.05183 1.74644 D6 -0.28596 -0.00026 0.00000 -0.05176 -0.05172 -0.33768 D7 -0.05133 0.00035 0.00000 0.05305 0.05305 0.00172 D8 2.56844 0.00011 0.00000 0.02304 0.02309 2.59153 D9 -1.80709 0.00016 0.00000 0.03028 0.03038 -1.77671 D10 -2.61014 -0.00010 0.00000 0.01049 0.01035 -2.59980 D11 0.00962 -0.00034 0.00000 -0.01953 -0.01961 -0.00999 D12 1.91727 -0.00028 0.00000 -0.01229 -0.01232 1.90496 D13 1.73500 0.00022 0.00000 0.03145 0.03134 1.76634 D14 -1.92842 -0.00002 0.00000 0.00144 0.00138 -1.92703 D15 -0.02076 0.00004 0.00000 0.00868 0.00868 -0.01209 D16 0.17218 0.00025 0.00000 0.04321 0.04314 0.21532 D17 -2.45626 -0.00015 0.00000 0.00504 0.00492 -2.45133 D18 2.16165 0.00003 0.00000 0.02479 0.02469 2.18634 D19 1.01346 0.00010 0.00000 -0.00628 -0.00622 1.00723 D20 -1.11363 0.00014 0.00000 -0.00412 -0.00401 -1.11764 D21 3.12839 0.00003 0.00000 -0.00762 -0.00755 3.12084 D22 -3.02613 0.00008 0.00000 -0.00364 -0.00363 -3.02976 D23 1.12997 0.00012 0.00000 -0.00148 -0.00142 1.12855 D24 -0.91120 0.00002 0.00000 -0.00498 -0.00496 -0.91615 D25 -0.98959 -0.00001 0.00000 -0.00004 0.00001 -0.98958 D26 -3.11667 0.00002 0.00000 0.00212 0.00222 -3.11445 D27 1.12535 -0.00008 0.00000 -0.00138 -0.00132 1.12403 D28 -0.18647 0.00017 0.00000 -0.01340 -0.01342 -0.19990 D29 2.49794 -0.00009 0.00000 -0.04135 -0.04145 2.45648 D30 -2.14797 0.00014 0.00000 -0.02587 -0.02584 -2.17381 D31 -0.97817 0.00004 0.00000 -0.00791 -0.00793 -0.98610 D32 1.14139 -0.00006 0.00000 -0.00552 -0.00560 1.13579 D33 -3.09283 0.00002 0.00000 -0.00779 -0.00781 -3.10064 D34 3.05674 0.00004 0.00000 -0.00763 -0.00768 3.04907 D35 -1.10689 -0.00005 0.00000 -0.00524 -0.00535 -1.11224 D36 0.94208 0.00003 0.00000 -0.00751 -0.00756 0.93452 D37 1.01942 -0.00012 0.00000 -0.00992 -0.00994 1.00949 D38 3.13898 -0.00022 0.00000 -0.00753 -0.00761 3.13137 D39 -1.09524 -0.00014 0.00000 -0.00980 -0.00982 -1.10506 D40 -0.02371 0.00005 0.00000 0.01973 0.01973 -0.00398 D41 2.87830 0.00005 0.00000 0.01171 0.01172 2.89002 D42 -2.90914 -0.00002 0.00000 0.01268 0.01269 -2.89645 D43 -0.00713 -0.00003 0.00000 0.00467 0.00467 -0.00246 D44 -1.14404 -0.00019 0.00000 -0.00638 -0.00635 -1.15038 D45 0.58874 -0.00016 0.00000 -0.01007 -0.01011 0.57863 D46 -2.98878 -0.00001 0.00000 0.00438 0.00438 -2.98440 D47 1.74066 -0.00011 0.00000 0.00050 0.00054 1.74119 D48 -2.80976 -0.00009 0.00000 -0.00319 -0.00323 -2.81298 D49 -0.10409 0.00006 0.00000 0.01126 0.01126 -0.09283 D50 1.15713 0.00001 0.00000 -0.00246 -0.00248 1.15465 D51 -0.57873 0.00005 0.00000 -0.00555 -0.00551 -0.58425 D52 2.98214 0.00010 0.00000 0.00611 0.00612 2.98826 D53 -1.74378 0.00002 0.00000 0.00549 0.00547 -1.73832 D54 2.80354 0.00006 0.00000 0.00240 0.00243 2.80597 D55 0.08123 0.00011 0.00000 0.01406 0.01406 0.09529 D56 -1.17664 0.00004 0.00000 -0.02394 -0.02394 -1.20059 D57 1.00243 0.00000 0.00000 -0.02751 -0.02752 0.97491 D58 3.00165 0.00012 0.00000 -0.02637 -0.02637 2.97528 D59 0.58696 -0.00011 0.00000 -0.01909 -0.01908 0.56788 D60 2.76603 -0.00014 0.00000 -0.02266 -0.02266 2.74338 D61 -1.51793 -0.00002 0.00000 -0.02152 -0.02151 -1.53944 D62 -2.96191 -0.00016 0.00000 -0.03026 -0.03025 -2.99217 D63 -0.78284 -0.00019 0.00000 -0.03383 -0.03383 -0.81667 D64 1.21638 -0.00008 0.00000 -0.03269 -0.03268 1.18370 D65 -0.04882 -0.00002 0.00000 0.02660 0.02661 -0.02221 D66 2.11199 0.00013 0.00000 0.03252 0.03251 2.14450 D67 -2.15223 0.00005 0.00000 0.03156 0.03157 -2.12066 D68 -2.22192 -0.00001 0.00000 0.03134 0.03136 -2.19056 D69 -0.06111 0.00014 0.00000 0.03726 0.03726 -0.02385 D70 1.95786 0.00005 0.00000 0.03630 0.03632 1.99418 D71 2.04272 0.00000 0.00000 0.03067 0.03067 2.07339 D72 -2.07965 0.00015 0.00000 0.03659 0.03657 -2.04308 D73 -0.06068 0.00006 0.00000 0.03563 0.03563 -0.02505 D74 1.25068 0.00008 0.00000 -0.02525 -0.02525 1.22543 D75 -0.51934 0.00008 0.00000 -0.01469 -0.01469 -0.53403 D76 3.04524 -0.00004 0.00000 -0.02851 -0.02852 3.01671 D77 -0.92024 0.00003 0.00000 -0.02906 -0.02905 -0.94930 D78 -2.69027 0.00003 0.00000 -0.01850 -0.01849 -2.70876 D79 0.87431 -0.00009 0.00000 -0.03232 -0.03232 0.84198 D80 -2.91895 -0.00005 0.00000 -0.02979 -0.02979 -2.94874 D81 1.59422 -0.00006 0.00000 -0.01922 -0.01923 1.57499 D82 -1.12439 -0.00017 0.00000 -0.03305 -0.03306 -1.15745 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.073412 0.001800 NO RMS Displacement 0.017472 0.001200 NO Predicted change in Energy=-8.989749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064924 -0.086898 -0.161394 2 6 0 -1.798602 0.616431 -1.186763 3 6 0 -1.803963 -0.767139 -1.195158 4 1 0 0.391465 -0.095354 0.881887 5 1 0 -2.122030 1.278504 -1.978277 6 1 0 -2.131633 -1.415327 -1.996490 7 1 0 0.935361 -0.080709 -0.841826 8 8 0 -0.741021 -1.226442 -0.418642 9 8 0 -0.741973 1.059171 -0.395652 10 6 0 -3.316602 0.627758 1.202589 11 6 0 -3.307684 -0.783717 1.202830 12 6 0 -3.624248 -1.445720 0.030476 13 6 0 -4.637630 -0.862386 -0.932478 14 6 0 -4.632222 0.695072 -0.945224 15 6 0 -3.636432 1.286974 0.030293 16 1 0 -2.857480 1.170177 2.025216 17 1 0 -2.839878 -1.320448 2.024229 18 1 0 -3.481218 -2.523882 -0.022551 19 1 0 -4.476785 -1.264053 -1.941890 20 1 0 -4.444533 1.079320 -1.956972 21 1 0 -3.502821 2.366421 -0.021772 22 1 0 -5.632648 1.061658 -0.676856 23 1 0 -5.633476 -1.217143 -0.633192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240264 0.000000 3 C 2.241458 1.383606 0.000000 4 H 1.093223 3.095536 3.096016 0.000000 5 H 3.154069 1.081406 2.213390 4.047923 0.000000 6 H 3.155498 2.212376 1.081503 4.048878 2.693910 7 H 1.104847 2.842453 2.846037 1.807547 3.533641 8 O 1.419255 2.259352 1.394197 2.062343 3.257975 9 O 1.421068 1.392242 2.258858 2.061484 2.111247 10 C 3.715629 2.830805 3.159589 3.791503 3.459535 11 C 3.704207 3.154029 2.830512 3.776314 3.972150 12 C 3.936141 3.011167 2.296974 4.321382 3.703127 13 C 4.828040 3.211175 2.847409 5.401116 3.464874 14 C 4.825873 2.844983 3.193678 5.403752 2.776447 15 C 3.952759 2.304012 3.013146 4.342809 2.515519 16 H 3.860305 3.427050 3.903063 3.669388 4.071926 17 H 3.838811 3.891816 3.426912 3.639694 4.825963 18 H 4.305031 3.748086 2.697097 4.659766 4.486691 19 H 5.018265 3.358438 2.819310 5.747994 3.465660 20 H 4.991930 2.794358 3.310949 5.729385 2.331126 21 H 4.332098 2.706294 3.752619 4.694933 2.630220 22 H 5.834998 3.893346 4.274571 6.329161 3.750354 23 H 5.828535 4.286572 3.896599 6.312986 4.513066 6 7 8 9 10 6 H 0.000000 7 H 3.538489 0.000000 8 O 2.111655 2.074137 0.000000 9 O 3.258370 2.076499 2.285729 0.000000 10 C 3.976488 4.770823 3.563715 3.060915 0.000000 11 C 3.466652 4.762171 3.068051 3.540374 1.411503 12 C 2.517422 4.838823 2.926225 3.842339 2.401626 13 C 2.778108 5.628274 3.947167 4.376837 2.919616 14 C 3.436843 5.622322 4.371608 3.945710 2.519620 15 C 3.697931 4.851024 3.860338 2.934487 1.382438 16 H 4.835887 4.916329 4.024379 3.216877 1.087073 17 H 4.083724 4.899352 3.222058 3.989939 2.167456 18 H 2.635661 5.113362 3.057600 4.525586 3.385395 19 H 2.350660 5.648165 4.034555 4.662300 3.848730 20 H 3.402107 5.615379 4.625906 4.018342 3.385109 21 H 4.481214 5.134042 4.549034 3.077494 2.134640 22 H 4.487091 6.668655 5.406486 4.898753 3.014076 23 H 3.763079 6.669680 4.897167 5.400447 3.484488 11 12 13 14 15 11 C 0.000000 12 C 1.383067 0.000000 13 C 2.516840 1.514761 0.000000 14 C 2.924953 2.559491 1.557520 0.000000 15 C 2.402223 2.732721 2.559116 1.514456 0.000000 16 H 2.167188 3.377845 4.006021 3.492699 2.144791 17 H 1.087024 2.146155 3.490538 4.011542 3.377711 18 H 2.135380 1.088899 2.219420 3.540875 3.814381 19 H 3.389216 2.156397 1.098234 2.203560 3.332182 20 H 3.840271 3.316421 2.203883 1.098412 2.155312 21 H 3.385424 3.814432 3.541521 2.218494 1.088930 22 H 3.513415 3.289519 2.181135 1.098753 2.129720 23 H 2.994686 2.128309 1.098697 2.180927 3.270933 16 17 18 19 20 16 H 0.000000 17 H 2.490688 0.000000 18 H 4.269481 2.459447 0.000000 19 H 4.928038 4.291008 2.502435 0.000000 20 H 4.287752 4.917700 4.201550 2.343644 0.000000 21 H 2.457158 4.268328 4.890350 4.220877 2.507677 22 H 3.874858 4.557396 4.232359 2.888816 1.746604 23 H 4.524664 3.857039 2.590881 1.747233 2.905121 21 22 23 21 H 0.000000 22 H 2.582190 0.000000 23 H 4.213723 2.279220 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 2.594900 0.000024 0.194743 2 6 0 0.758846 0.691096 -0.886973 3 6 0 0.756172 -0.692504 -0.883968 4 1 0 2.892822 0.000871 1.246588 5 1 0 0.455995 1.345935 -1.692520 6 1 0 0.451674 -1.347968 -1.688516 7 1 0 3.483594 0.002313 -0.461690 8 8 0 1.798310 -1.143225 -0.074906 9 8 0 1.792673 1.142493 -0.071018 10 6 0 -0.823901 0.719192 1.459850 11 6 0 -0.812488 -0.692211 1.472110 12 6 0 -1.095721 -1.364544 0.297110 13 6 0 -2.083442 -0.791243 -0.697995 14 6 0 -2.080451 0.766064 -0.723580 15 6 0 -1.112744 1.368025 0.273798 16 1 0 -0.388395 1.269331 2.290157 17 1 0 -0.366352 -1.221177 2.310428 18 1 0 -0.949381 -2.442819 0.257005 19 1 0 -1.894359 -1.200942 -1.699251 20 1 0 -1.865865 1.142286 -1.732995 21 1 0 -0.979676 2.447269 0.216398 22 1 0 -3.088486 1.132859 -0.485705 23 1 0 -3.086464 -1.145499 -0.423071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560565 0.9983262 0.9265171 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 649.1604753580 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004265 -0.000381 -0.001879 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490569024 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.000072204 0.000500968 0.000327001 2 6 -0.000737406 0.000016704 -0.000076564 3 6 0.000220656 -0.000007753 -0.000004737 4 1 -0.000047153 -0.000106723 0.000065344 5 1 -0.000011501 -0.000018662 -0.000022640 6 1 0.000060376 0.000016195 -0.000029419 7 1 -0.000101432 0.000131924 0.000000502 8 8 -0.000280303 -0.000369060 -0.000102492 9 8 0.000848163 -0.000214730 -0.000209699 10 6 0.000038753 -0.000115270 0.000217387 11 6 -0.000056145 -0.000013102 -0.000183490 12 6 0.000063691 0.000099854 0.000155457 13 6 0.000092440 -0.000058090 -0.000006338 14 6 -0.000051781 0.000037515 -0.000044618 15 6 0.000000221 0.000089743 -0.000089619 16 1 0.000027065 -0.000015298 -0.000021932 17 1 0.000041276 0.000011598 -0.000013469 18 1 -0.000047043 -0.000004536 0.000034760 19 1 0.000027990 0.000028651 0.000006900 20 1 -0.000010021 0.000029346 -0.000001767 21 1 -0.000042878 0.000016342 0.000029079 22 1 0.000033355 0.000002537 -0.000007657 23 1 0.000003882 -0.000058154 -0.000021990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848163 RMS 0.000180047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405572 RMS 0.000072293 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 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00062 0.00212 0.00340 0.00515 Eigenvalues --- 0.01345 0.01461 0.01499 0.01619 0.02299 Eigenvalues --- 0.02382 0.02528 0.02878 0.03198 0.03524 Eigenvalues --- 0.03617 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07074 0.07199 0.07503 Eigenvalues --- 0.07504 0.07953 0.08524 0.09128 0.09447 Eigenvalues --- 0.09631 0.10274 0.10659 0.10964 0.11808 Eigenvalues --- 0.11868 0.12617 0.14565 0.18591 0.18974 Eigenvalues --- 0.23040 0.25511 0.25729 0.25891 0.28662 Eigenvalues --- 0.29036 0.29883 0.30416 0.31509 0.31908 Eigenvalues --- 0.31969 0.32779 0.34005 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37962 0.38792 0.39309 Eigenvalues --- 0.41529 0.41564 0.43845 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56706 -0.56172 -0.17346 0.17082 0.15522 D29 R5 D45 D51 D9 1 -0.15332 0.12214 0.11732 -0.11627 -0.11484 RFO step: Lambda0=4.653115088D-08 Lambda=-3.24552795D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01133812 RMS(Int)= 0.00010321 Iteration 2 RMS(Cart)= 0.00013875 RMS(Int)= 0.00002750 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06589 0.00005 0.00000 0.00052 0.00052 2.06641 R2 2.08786 -0.00008 0.00000 -0.00047 -0.00047 2.08739 R3 2.68200 0.00033 0.00000 0.00271 0.00273 2.68473 R4 2.68543 -0.00034 0.00000 -0.00168 -0.00169 2.68374 R5 2.61464 0.00001 0.00000 -0.00025 -0.00027 2.61437 R6 2.04356 0.00001 0.00000 0.00002 0.00002 2.04358 R7 2.63096 0.00041 0.00000 0.00144 0.00142 2.63238 R8 4.35395 -0.00002 0.00000 -0.00728 -0.00729 4.34666 R9 2.04374 -0.00001 0.00000 -0.00018 -0.00018 2.04356 R10 2.63465 -0.00007 0.00000 -0.00271 -0.00269 2.63196 R11 4.34065 -0.00007 0.00000 0.00859 0.00859 4.34924 R12 2.66735 -0.00003 0.00000 -0.00021 -0.00021 2.66715 R13 2.61243 0.00018 0.00000 0.00072 0.00072 2.61315 R14 2.05427 -0.00001 0.00000 0.00000 0.00000 2.05427 R15 2.61362 -0.00014 0.00000 -0.00057 -0.00057 2.61305 R16 2.05418 0.00000 0.00000 0.00009 0.00009 2.05426 R17 2.86248 -0.00003 0.00000 -0.00024 -0.00024 2.86224 R18 2.05772 0.00000 0.00000 0.00003 0.00003 2.05776 R19 2.94329 0.00008 0.00000 0.00008 0.00009 2.94338 R20 2.07536 -0.00001 0.00000 0.00013 0.00013 2.07549 R21 2.07624 0.00001 0.00000 0.00008 0.00008 2.07631 R22 2.86191 0.00002 0.00000 0.00046 0.00046 2.86237 R23 2.07570 0.00001 0.00000 -0.00013 -0.00013 2.07557 R24 2.07634 -0.00003 0.00000 -0.00007 -0.00007 2.07627 R25 2.05778 0.00001 0.00000 0.00001 0.00001 2.05779 A1 1.93098 0.00006 0.00000 -0.00080 -0.00080 1.93018 A2 1.91387 -0.00004 0.00000 -0.00215 -0.00212 1.91175 A3 1.91045 0.00010 0.00000 0.00193 0.00196 1.91241 A4 1.91798 0.00001 0.00000 0.00017 0.00020 1.91819 A5 1.91910 -0.00018 0.00000 -0.00106 -0.00103 1.91807 A6 1.87048 0.00005 0.00000 0.00198 0.00186 1.87234 A7 2.22260 0.00001 0.00000 -0.00157 -0.00158 2.22101 A8 1.90116 -0.00012 0.00000 0.00005 -0.00001 1.90115 A9 1.86621 0.00003 0.00000 0.00242 0.00240 1.86861 A10 2.03554 0.00006 0.00000 -0.00280 -0.00278 2.03276 A11 1.54068 0.00004 0.00000 0.00499 0.00500 1.54567 A12 1.78511 0.00005 0.00000 0.00023 0.00027 1.78538 A13 2.22055 -0.00004 0.00000 0.00044 0.00045 2.22100 A14 1.89980 0.00009 0.00000 0.00187 0.00183 1.90163 A15 1.87051 -0.00002 0.00000 -0.00231 -0.00234 1.86817 A16 2.03334 -0.00002 0.00000 -0.00034 -0.00032 2.03301 A17 1.54899 0.00006 0.00000 -0.00292 -0.00291 1.54608 A18 1.78204 -0.00011 0.00000 0.00182 0.00187 1.78391 A19 1.84355 -0.00004 0.00000 0.00293 0.00279 1.84634 A20 1.84226 0.00007 0.00000 0.00473 0.00453 1.84679 A21 2.06968 -0.00004 0.00000 -0.00072 -0.00072 2.06896 A22 2.08997 0.00001 0.00000 0.00029 0.00029 2.09026 A23 2.09611 0.00002 0.00000 0.00047 0.00047 2.09658 A24 2.06809 0.00006 0.00000 0.00084 0.00083 2.06892 A25 2.09047 -0.00003 0.00000 -0.00029 -0.00029 2.09019 A26 2.09749 -0.00003 0.00000 -0.00072 -0.00072 2.09678 A27 1.70066 0.00002 0.00000 -0.00251 -0.00250 1.69816 A28 1.64806 -0.00003 0.00000 -0.00341 -0.00342 1.64465 A29 1.73395 0.00000 0.00000 0.00218 0.00219 1.73614 A30 2.10326 0.00003 0.00000 0.00242 0.00239 2.10566 A31 2.07732 -0.00001 0.00000 -0.00030 -0.00030 2.07702 A32 2.02441 -0.00001 0.00000 -0.00051 -0.00050 2.02392 A33 1.96922 0.00003 0.00000 0.00006 0.00001 1.96923 A34 1.92354 -0.00001 0.00000 -0.00054 -0.00053 1.92301 A35 1.88480 -0.00003 0.00000 0.00088 0.00089 1.88569 A36 1.93659 -0.00001 0.00000 0.00004 0.00005 1.93665 A37 1.90525 0.00001 0.00000 0.00015 0.00016 1.90541 A38 1.83903 0.00000 0.00000 -0.00059 -0.00060 1.83843 A39 1.96907 -0.00005 0.00000 0.00014 0.00009 1.96916 A40 1.93686 0.00004 0.00000 -0.00024 -0.00023 1.93663 A41 1.90547 0.00002 0.00000 0.00008 0.00010 1.90557 A42 1.92222 0.00000 0.00000 0.00033 0.00035 1.92257 A43 1.88700 0.00001 0.00000 -0.00075 -0.00074 1.88626 A44 1.83780 -0.00002 0.00000 0.00045 0.00044 1.83824 A45 1.69574 -0.00003 0.00000 0.00288 0.00289 1.69863 A46 1.64134 -0.00003 0.00000 0.00221 0.00220 1.64354 A47 1.73693 0.00004 0.00000 -0.00066 -0.00064 1.73628 A48 2.10828 0.00000 0.00000 -0.00191 -0.00193 2.10635 A49 2.07699 0.00000 0.00000 -0.00012 -0.00013 2.07687 A50 2.02340 0.00000 0.00000 0.00017 0.00019 2.02359 D1 2.40397 0.00003 0.00000 -0.02274 -0.02276 2.38121 D2 -1.75305 0.00009 0.00000 -0.02501 -0.02499 -1.77804 D3 0.33178 -0.00010 0.00000 -0.02501 -0.02501 0.30677 D4 -2.41208 0.00014 0.00000 0.03169 0.03170 -2.38038 D5 1.74644 0.00011 0.00000 0.03211 0.03209 1.77853 D6 -0.33768 0.00017 0.00000 0.03132 0.03132 -0.30636 D7 0.00172 -0.00002 0.00000 -0.00245 -0.00246 -0.00074 D8 2.59153 0.00003 0.00000 0.00136 0.00135 2.59287 D9 -1.77671 -0.00007 0.00000 0.00320 0.00321 -1.77350 D10 -2.59980 0.00007 0.00000 0.00697 0.00697 -2.59283 D11 -0.00999 0.00013 0.00000 0.01079 0.01077 0.00078 D12 1.90496 0.00003 0.00000 0.01263 0.01264 1.91760 D13 1.76634 0.00005 0.00000 0.00553 0.00552 1.77186 D14 -1.92703 0.00011 0.00000 0.00935 0.00932 -1.91771 D15 -0.01209 0.00001 0.00000 0.01119 0.01119 -0.00090 D16 0.21532 -0.00016 0.00000 -0.02555 -0.02558 0.18974 D17 -2.45133 -0.00007 0.00000 -0.01757 -0.01760 -2.46893 D18 2.18634 -0.00015 0.00000 -0.02270 -0.02276 2.16358 D19 1.00723 -0.00005 0.00000 -0.00992 -0.00994 0.99729 D20 -1.11764 -0.00004 0.00000 -0.00886 -0.00887 -1.12651 D21 3.12084 -0.00004 0.00000 -0.00943 -0.00945 3.11139 D22 -3.02976 -0.00002 0.00000 -0.00928 -0.00927 -3.03904 D23 1.12855 -0.00001 0.00000 -0.00822 -0.00820 1.12035 D24 -0.91615 -0.00002 0.00000 -0.00878 -0.00878 -0.92494 D25 -0.98958 0.00005 0.00000 -0.01099 -0.01096 -1.00054 D26 -3.11445 0.00006 0.00000 -0.00993 -0.00989 -3.12434 D27 1.12403 0.00005 0.00000 -0.01050 -0.01047 1.11356 D28 -0.19990 0.00002 0.00000 0.00901 0.00901 -0.19088 D29 2.45648 0.00006 0.00000 0.01254 0.01253 2.46901 D30 -2.17381 0.00006 0.00000 0.01005 0.01008 -2.16373 D31 -0.98610 -0.00003 0.00000 -0.00971 -0.00969 -0.99579 D32 1.13579 0.00000 0.00000 -0.00835 -0.00834 1.12744 D33 -3.10064 -0.00002 0.00000 -0.00927 -0.00925 -3.10989 D34 3.04907 0.00000 0.00000 -0.00856 -0.00856 3.04050 D35 -1.11224 0.00002 0.00000 -0.00720 -0.00722 -1.11945 D36 0.93452 0.00000 0.00000 -0.00812 -0.00812 0.92640 D37 1.00949 0.00002 0.00000 -0.00769 -0.00772 1.00177 D38 3.13137 0.00005 0.00000 -0.00634 -0.00637 3.12500 D39 -1.10506 0.00003 0.00000 -0.00725 -0.00728 -1.11234 D40 -0.00398 0.00000 0.00000 0.00288 0.00288 -0.00110 D41 2.89002 0.00000 0.00000 0.00203 0.00203 2.89204 D42 -2.89645 0.00002 0.00000 0.00264 0.00264 -2.89381 D43 -0.00246 0.00001 0.00000 0.00179 0.00179 -0.00067 D44 -1.15038 0.00003 0.00000 -0.00175 -0.00173 -1.15211 D45 0.57863 -0.00003 0.00000 0.00225 0.00224 0.58087 D46 -2.98440 -0.00001 0.00000 -0.00270 -0.00269 -2.98709 D47 1.74119 0.00002 0.00000 -0.00153 -0.00152 1.73967 D48 -2.81298 -0.00004 0.00000 0.00246 0.00245 -2.81053 D49 -0.09283 -0.00002 0.00000 -0.00248 -0.00248 -0.09531 D50 1.15465 0.00001 0.00000 -0.00197 -0.00198 1.15267 D51 -0.58425 0.00003 0.00000 0.00306 0.00307 -0.58118 D52 2.98826 0.00002 0.00000 -0.00101 -0.00101 2.98725 D53 -1.73832 0.00002 0.00000 -0.00118 -0.00119 -1.73951 D54 2.80597 0.00004 0.00000 0.00385 0.00386 2.80983 D55 0.09529 0.00003 0.00000 -0.00022 -0.00022 0.09507 D56 -1.20059 -0.00004 0.00000 -0.01004 -0.01003 -1.21062 D57 0.97491 -0.00003 0.00000 -0.01036 -0.01036 0.96455 D58 2.97528 -0.00005 0.00000 -0.01086 -0.01085 2.96443 D59 0.56788 -0.00003 0.00000 -0.01462 -0.01462 0.55326 D60 2.74338 -0.00002 0.00000 -0.01494 -0.01495 2.72842 D61 -1.53944 -0.00004 0.00000 -0.01544 -0.01545 -1.55489 D62 -2.99217 -0.00002 0.00000 -0.01065 -0.01064 -3.00281 D63 -0.81667 -0.00001 0.00000 -0.01097 -0.01097 -0.82764 D64 1.18370 -0.00003 0.00000 -0.01147 -0.01147 1.17223 D65 -0.02221 0.00002 0.00000 0.01853 0.01853 -0.00369 D66 2.14450 0.00001 0.00000 0.01888 0.01887 2.16337 D67 -2.12066 0.00002 0.00000 0.01933 0.01933 -2.10132 D68 -2.19056 0.00001 0.00000 0.01917 0.01917 -2.17139 D69 -0.02385 0.00000 0.00000 0.01952 0.01952 -0.00433 D70 1.99418 0.00001 0.00000 0.01997 0.01998 2.01416 D71 2.07339 0.00000 0.00000 0.01978 0.01977 2.09317 D72 -2.04308 -0.00001 0.00000 0.02013 0.02012 -2.02296 D73 -0.02505 0.00001 0.00000 0.02058 0.02058 -0.00447 D74 1.22543 -0.00002 0.00000 -0.00938 -0.00939 1.21604 D75 -0.53403 0.00003 0.00000 -0.01380 -0.01380 -0.54782 D76 3.01671 0.00002 0.00000 -0.00895 -0.00895 3.00776 D77 -0.94930 -0.00003 0.00000 -0.00942 -0.00942 -0.95872 D78 -2.70876 0.00002 0.00000 -0.01383 -0.01383 -2.72258 D79 0.84198 0.00000 0.00000 -0.00898 -0.00898 0.83300 D80 -2.94874 -0.00002 0.00000 -0.00970 -0.00972 -2.95845 D81 1.57499 0.00003 0.00000 -0.01412 -0.01412 1.56087 D82 -1.15745 0.00001 0.00000 -0.00927 -0.00928 -1.16673 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.055365 0.001800 NO RMS Displacement 0.011343 0.001200 NO Predicted change in Energy=-1.645314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059736 -0.079876 -0.155426 2 6 0 -1.803195 0.612088 -1.197625 3 6 0 -1.802767 -0.771376 -1.198406 4 1 0 0.362167 -0.080569 0.895418 5 1 0 -2.130647 1.267081 -1.993376 6 1 0 -2.130398 -1.425656 -1.994655 7 1 0 0.945990 -0.079608 -0.814739 8 8 0 -0.739873 -1.223903 -0.420402 9 8 0 -0.739626 1.063836 -0.419694 10 6 0 -3.306534 0.625535 1.201055 11 6 0 -3.305553 -0.785857 1.201374 12 6 0 -3.627731 -1.447005 0.030422 13 6 0 -4.636211 -0.859993 -0.935240 14 6 0 -4.634574 0.697572 -0.937963 15 6 0 -3.628350 1.285776 0.029429 16 1 0 -2.840794 1.165686 2.021454 17 1 0 -2.838497 -1.324917 2.021735 18 1 0 -3.489613 -2.525858 -0.021940 19 1 0 -4.467181 -1.254848 -1.946076 20 1 0 -4.460333 1.088526 -1.949475 21 1 0 -3.491468 2.364794 -0.023120 22 1 0 -5.632243 1.060110 -0.654417 23 1 0 -5.633433 -1.219273 -0.645951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243994 0.000000 3 C 2.243858 1.383464 0.000000 4 H 1.093498 3.090210 3.090024 0.000000 5 H 3.160717 1.081415 2.212417 4.046654 0.000000 6 H 3.160788 2.212401 1.081406 4.046562 2.692737 7 H 1.104600 2.860606 2.860316 1.807067 3.559277 8 O 1.420699 2.259555 1.392771 2.062302 3.257836 9 O 1.420175 1.392994 2.259350 2.062312 2.110147 10 C 3.697218 2.830879 3.157545 3.748515 3.463911 11 C 3.696551 3.156980 2.831522 3.747427 3.975095 12 C 3.937131 3.012788 2.301518 4.305189 3.701794 13 C 4.823755 3.203411 2.847018 5.379832 3.452817 14 C 4.822172 2.844546 3.200745 5.379053 2.776309 15 C 3.937151 2.300154 3.012010 4.305933 2.516983 16 H 3.834489 3.427179 3.898359 3.616637 4.078413 17 H 3.832742 3.897193 3.427601 3.614034 4.831213 18 H 4.312601 3.751392 2.703281 4.653729 4.485502 19 H 5.007991 3.338031 2.809245 5.725000 3.438278 20 H 5.001480 2.802258 3.329564 5.719852 2.336931 21 H 4.313348 2.702167 3.750809 4.655535 2.634144 22 H 5.826421 3.893251 4.279620 6.295719 3.754573 23 H 5.826750 4.281232 3.896129 6.294417 4.501891 6 7 8 9 10 6 H 0.000000 7 H 3.559244 0.000000 8 O 2.110103 2.075343 0.000000 9 O 3.257656 2.074808 2.287739 0.000000 10 C 3.975330 4.758636 3.554897 3.067239 0.000000 11 C 3.464813 4.758058 3.066717 3.554322 1.411393 12 C 2.518611 4.847989 2.931338 3.853320 2.401868 13 C 2.778746 5.637774 3.947016 4.376103 2.922087 14 C 3.448999 5.635769 4.373629 3.946311 2.518785 15 C 3.700356 4.847833 3.852809 2.931842 1.382820 16 H 4.832065 4.892289 4.010819 3.222497 1.087074 17 H 4.079576 4.890677 3.221562 4.008987 2.167219 18 H 2.636193 5.127109 3.068375 4.539442 3.385338 19 H 2.343521 5.653631 4.027588 4.647666 3.845436 20 H 3.428082 5.646281 4.639742 4.022996 3.386953 21 H 4.484080 5.127650 4.539587 3.069592 2.134906 22 H 4.498687 6.678159 5.404328 4.898245 3.006751 23 H 3.759368 6.679531 4.898757 5.404917 3.497028 11 12 13 14 15 11 C 0.000000 12 C 1.382766 0.000000 13 C 2.518187 1.514635 0.000000 14 C 2.922947 2.559436 1.557568 0.000000 15 C 2.401940 2.732781 2.559432 1.514700 0.000000 16 H 2.167268 3.377814 4.008608 3.492124 2.145421 17 H 1.087069 2.145489 3.491652 4.009510 3.377702 18 H 2.134942 1.088918 2.218988 3.541261 3.814503 19 H 3.387591 2.155956 1.098303 2.203691 3.325812 20 H 3.843784 3.322971 2.203709 1.098345 2.155728 21 H 3.385343 3.814609 3.541419 2.218842 1.088934 22 H 3.502148 3.282179 2.181223 1.098715 2.129356 23 H 3.003245 2.128892 1.098737 2.181120 3.278988 16 17 18 19 20 16 H 0.000000 17 H 2.490603 0.000000 18 H 4.268948 2.458215 0.000000 19 H 4.923963 4.289644 2.504676 0.000000 20 H 4.289189 4.921948 4.209686 2.343387 0.000000 21 H 2.457951 4.268696 4.890652 4.213263 2.505674 22 H 3.868284 4.544795 4.224932 2.895649 1.746813 23 H 4.538933 3.865149 2.586990 1.746921 2.898495 21 22 23 21 H 0.000000 22 H 2.585276 0.000000 23 H 4.221548 2.279399 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 2.588551 -0.000833 0.205470 2 6 0 0.756039 0.692864 -0.888236 3 6 0 0.755920 -0.690598 -0.890243 4 1 0 2.861222 -0.002586 1.264425 5 1 0 0.451430 1.348703 -1.692318 6 1 0 0.450608 -1.344032 -1.696002 7 1 0 3.493047 -0.000368 -0.428585 8 8 0 1.796262 -1.144276 -0.082978 9 8 0 1.797430 1.143461 -0.080214 10 6 0 -0.814349 0.704848 1.467102 11 6 0 -0.813957 -0.706545 1.466184 12 6 0 -1.103253 -1.366517 0.286020 13 6 0 -2.083855 -0.778212 -0.707175 14 6 0 -2.081502 0.779354 -0.708456 15 6 0 -1.102721 1.366263 0.287457 16 1 0 -0.371711 1.244070 2.300794 17 1 0 -0.370446 -1.246533 2.298908 18 1 0 -0.964157 -2.445383 0.236607 19 1 0 -1.886545 -1.172248 -1.713195 20 1 0 -1.878640 1.171126 -1.714301 21 1 0 -0.963967 2.445268 0.239756 22 1 0 -3.086622 1.142076 -0.452836 23 1 0 -3.088987 -1.137313 -0.446448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538820 0.9990003 0.9273333 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 649.1581194341 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004105 -0.000315 0.001024 Ang= -0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585939 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000019658 -0.000173085 0.000084999 2 6 0.000039986 -0.000013133 -0.000007238 3 6 -0.000173700 -0.000013441 -0.000024067 4 1 0.000010877 0.000021387 0.000020978 5 1 0.000015925 -0.000014431 -0.000016868 6 1 -0.000007079 -0.000000251 -0.000003097 7 1 -0.000032026 -0.000026089 -0.000000460 8 8 0.000173892 0.000088973 -0.000037903 9 8 -0.000075535 0.000121359 -0.000015553 10 6 -0.000006822 0.000020058 0.000001001 11 6 0.000002643 -0.000018407 -0.000006107 12 6 0.000014165 0.000020113 0.000002792 13 6 0.000006001 -0.000035072 0.000014115 14 6 0.000014575 0.000047265 0.000008131 15 6 -0.000005700 -0.000015876 -0.000014660 16 1 0.000001169 -0.000002362 -0.000002192 17 1 -0.000002791 -0.000003810 0.000002118 18 1 -0.000009153 -0.000000976 -0.000000383 19 1 0.000013066 -0.000004345 0.000006362 20 1 -0.000010053 0.000011551 0.000005618 21 1 -0.000005314 -0.000000900 -0.000001273 22 1 0.000009430 0.000012238 0.000002225 23 1 0.000006787 -0.000020768 -0.000018537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173892 RMS 0.000045326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123362 RMS 0.000018746 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00060 0.00219 0.00337 0.00513 Eigenvalues --- 0.01345 0.01461 0.01499 0.01619 0.02301 Eigenvalues --- 0.02387 0.02528 0.02872 0.03195 0.03528 Eigenvalues --- 0.03619 0.04080 0.04362 0.04643 0.05170 Eigenvalues --- 0.05189 0.05477 0.06893 0.07199 0.07479 Eigenvalues --- 0.07504 0.07956 0.08524 0.09095 0.09458 Eigenvalues --- 0.09613 0.10289 0.10658 0.10965 0.11808 Eigenvalues --- 0.11868 0.12626 0.14566 0.18597 0.18955 Eigenvalues --- 0.23094 0.25510 0.25790 0.25892 0.28663 Eigenvalues --- 0.29129 0.29885 0.30416 0.31510 0.31906 Eigenvalues --- 0.31965 0.32782 0.34005 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38011 0.38792 0.39337 Eigenvalues --- 0.41533 0.41572 0.43844 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56453 0.56349 0.17441 -0.17182 -0.15384 D29 R5 D51 D45 D9 1 0.15203 -0.12207 0.11674 -0.11648 0.11439 RFO step: Lambda0=6.668738853D-09 Lambda=-1.57822885D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269697 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06641 0.00002 0.00000 0.00015 0.00015 2.06656 R2 2.08739 -0.00002 0.00000 -0.00013 -0.00013 2.08726 R3 2.68473 -0.00009 0.00000 -0.00077 -0.00077 2.68396 R4 2.68374 0.00012 0.00000 0.00113 0.00113 2.68487 R5 2.61437 -0.00001 0.00000 -0.00017 -0.00017 2.61420 R6 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 R7 2.63238 0.00002 0.00000 -0.00032 -0.00032 2.63206 R8 4.34666 0.00000 0.00000 -0.00005 -0.00005 4.34661 R9 2.04356 0.00001 0.00000 -0.00004 -0.00004 2.04352 R10 2.63196 0.00009 0.00000 0.00020 0.00020 2.63216 R11 4.34924 -0.00002 0.00000 0.00059 0.00059 4.34983 R12 2.66715 0.00002 0.00000 0.00007 0.00007 2.66721 R13 2.61315 0.00000 0.00000 -0.00004 -0.00004 2.61311 R14 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05427 R15 2.61305 -0.00001 0.00000 -0.00005 -0.00005 2.61300 R16 2.05426 0.00000 0.00000 0.00003 0.00003 2.05429 R17 2.86224 -0.00002 0.00000 0.00000 0.00000 2.86224 R18 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R19 2.94338 0.00005 0.00000 0.00019 0.00019 2.94357 R20 2.07549 0.00000 0.00000 0.00005 0.00005 2.07555 R21 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07629 R22 2.86237 -0.00003 0.00000 -0.00014 -0.00014 2.86223 R23 2.07557 0.00000 0.00000 -0.00007 -0.00007 2.07551 R24 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R25 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 A1 1.93018 0.00001 0.00000 -0.00019 -0.00019 1.92999 A2 1.91175 0.00004 0.00000 0.00070 0.00070 1.91246 A3 1.91241 0.00001 0.00000 -0.00049 -0.00049 1.91191 A4 1.91819 -0.00004 0.00000 -0.00028 -0.00027 1.91791 A5 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A6 1.87234 -0.00001 0.00000 0.00027 0.00027 1.87261 A7 2.22101 -0.00001 0.00000 -0.00052 -0.00052 2.22049 A8 1.90115 0.00002 0.00000 0.00051 0.00051 1.90166 A9 1.86861 -0.00001 0.00000 0.00012 0.00012 1.86873 A10 2.03276 0.00000 0.00000 -0.00015 -0.00015 2.03261 A11 1.54567 0.00001 0.00000 0.00105 0.00105 1.54672 A12 1.78538 -0.00002 0.00000 -0.00107 -0.00107 1.78431 A13 2.22100 0.00000 0.00000 0.00025 0.00025 2.22125 A14 1.90163 -0.00003 0.00000 -0.00014 -0.00014 1.90149 A15 1.86817 0.00001 0.00000 -0.00012 -0.00012 1.86805 A16 2.03301 0.00001 0.00000 -0.00033 -0.00033 2.03268 A17 1.54608 0.00000 0.00000 -0.00061 -0.00061 1.54547 A18 1.78391 0.00001 0.00000 0.00130 0.00130 1.78521 A19 1.84634 0.00004 0.00000 0.00112 0.00111 1.84745 A20 1.84679 -0.00001 0.00000 0.00035 0.00035 1.84713 A21 2.06896 0.00000 0.00000 -0.00012 -0.00012 2.06884 A22 2.09026 0.00000 0.00000 -0.00004 -0.00004 2.09022 A23 2.09658 0.00000 0.00000 0.00017 0.00017 2.09675 A24 2.06892 0.00000 0.00000 0.00010 0.00010 2.06902 A25 2.09019 0.00000 0.00000 0.00009 0.00009 2.09028 A26 2.09678 0.00000 0.00000 -0.00016 -0.00016 2.09662 A27 1.69816 0.00000 0.00000 -0.00003 -0.00002 1.69814 A28 1.64465 -0.00001 0.00000 -0.00135 -0.00135 1.64329 A29 1.73614 0.00000 0.00000 0.00039 0.00039 1.73653 A30 2.10566 0.00001 0.00000 0.00071 0.00071 2.10637 A31 2.07702 0.00000 0.00000 -0.00004 -0.00004 2.07698 A32 2.02392 0.00000 0.00000 -0.00026 -0.00026 2.02366 A33 1.96923 0.00000 0.00000 -0.00004 -0.00005 1.96918 A34 1.92301 -0.00001 0.00000 -0.00041 -0.00041 1.92260 A35 1.88569 -0.00001 0.00000 0.00044 0.00044 1.88613 A36 1.93665 0.00001 0.00000 0.00004 0.00004 1.93669 A37 1.90541 0.00001 0.00000 0.00025 0.00025 1.90566 A38 1.83843 0.00000 0.00000 -0.00027 -0.00027 1.83815 A39 1.96916 0.00000 0.00000 0.00000 -0.00001 1.96915 A40 1.93663 0.00001 0.00000 0.00002 0.00002 1.93665 A41 1.90557 0.00001 0.00000 0.00005 0.00005 1.90563 A42 1.92257 0.00000 0.00000 0.00027 0.00028 1.92285 A43 1.88626 0.00000 0.00000 -0.00043 -0.00043 1.88583 A44 1.83824 -0.00001 0.00000 0.00007 0.00007 1.83831 A45 1.69863 0.00000 0.00000 0.00017 0.00017 1.69880 A46 1.64354 0.00000 0.00000 0.00108 0.00108 1.64462 A47 1.73628 0.00000 0.00000 -0.00022 -0.00022 1.73606 A48 2.10635 0.00000 0.00000 -0.00055 -0.00055 2.10579 A49 2.07687 0.00000 0.00000 0.00000 0.00000 2.07686 A50 2.02359 -0.00001 0.00000 0.00013 0.00013 2.02372 D1 2.38121 -0.00002 0.00000 -0.00599 -0.00599 2.37522 D2 -1.77804 -0.00001 0.00000 -0.00595 -0.00595 -1.78399 D3 0.30677 -0.00004 0.00000 -0.00594 -0.00594 0.30083 D4 -2.38038 -0.00002 0.00000 0.00471 0.00471 -2.37567 D5 1.77853 -0.00003 0.00000 0.00526 0.00526 1.78379 D6 -0.30636 0.00002 0.00000 0.00543 0.00543 -0.30092 D7 -0.00074 0.00000 0.00000 -0.00075 -0.00075 -0.00149 D8 2.59287 -0.00002 0.00000 -0.00132 -0.00132 2.59156 D9 -1.77350 -0.00001 0.00000 0.00006 0.00006 -1.77344 D10 -2.59283 -0.00001 0.00000 -0.00043 -0.00043 -2.59325 D11 0.00078 -0.00003 0.00000 -0.00100 -0.00100 -0.00021 D12 1.91760 -0.00002 0.00000 0.00038 0.00038 1.91797 D13 1.77186 0.00001 0.00000 0.00051 0.00051 1.77238 D14 -1.91771 -0.00001 0.00000 -0.00006 -0.00006 -1.91777 D15 -0.00090 -0.00001 0.00000 0.00132 0.00132 0.00042 D16 0.18974 0.00000 0.00000 -0.00278 -0.00279 0.18695 D17 -2.46893 -0.00001 0.00000 -0.00234 -0.00234 -2.47127 D18 2.16358 -0.00001 0.00000 -0.00296 -0.00296 2.16063 D19 0.99729 0.00000 0.00000 -0.00109 -0.00109 0.99620 D20 -1.12651 0.00000 0.00000 -0.00077 -0.00077 -1.12727 D21 3.11139 0.00001 0.00000 -0.00111 -0.00111 3.11029 D22 -3.03904 -0.00001 0.00000 -0.00123 -0.00123 -3.04027 D23 1.12035 -0.00001 0.00000 -0.00091 -0.00091 1.11944 D24 -0.92494 0.00000 0.00000 -0.00125 -0.00125 -0.92618 D25 -1.00054 -0.00001 0.00000 -0.00124 -0.00124 -1.00178 D26 -3.12434 -0.00001 0.00000 -0.00091 -0.00091 -3.12525 D27 1.11356 0.00000 0.00000 -0.00125 -0.00125 1.11231 D28 -0.19088 0.00003 0.00000 0.00418 0.00419 -0.18670 D29 2.46901 0.00001 0.00000 0.00388 0.00388 2.47290 D30 -2.16373 0.00002 0.00000 0.00377 0.00377 -2.15996 D31 -0.99579 0.00001 0.00000 -0.00105 -0.00105 -0.99684 D32 1.12744 0.00001 0.00000 -0.00059 -0.00060 1.12685 D33 -3.10989 0.00001 0.00000 -0.00110 -0.00110 -3.11099 D34 3.04050 0.00000 0.00000 -0.00106 -0.00106 3.03944 D35 -1.11945 0.00000 0.00000 -0.00060 -0.00060 -1.12006 D36 0.92640 0.00000 0.00000 -0.00111 -0.00111 0.92529 D37 1.00177 -0.00001 0.00000 -0.00068 -0.00068 1.00108 D38 3.12500 -0.00001 0.00000 -0.00022 -0.00023 3.12477 D39 -1.11234 -0.00001 0.00000 -0.00073 -0.00073 -1.11307 D40 -0.00110 0.00000 0.00000 0.00109 0.00109 -0.00001 D41 2.89204 0.00000 0.00000 0.00119 0.00119 2.89324 D42 -2.89381 0.00000 0.00000 0.00100 0.00100 -2.89281 D43 -0.00067 0.00000 0.00000 0.00111 0.00111 0.00044 D44 -1.15211 0.00000 0.00000 -0.00054 -0.00054 -1.15265 D45 0.58087 0.00000 0.00000 0.00072 0.00072 0.58159 D46 -2.98709 0.00000 0.00000 -0.00038 -0.00038 -2.98747 D47 1.73967 0.00000 0.00000 -0.00048 -0.00048 1.73920 D48 -2.81053 0.00000 0.00000 0.00078 0.00078 -2.80975 D49 -0.09531 0.00000 0.00000 -0.00032 -0.00032 -0.09563 D50 1.15267 -0.00001 0.00000 -0.00062 -0.00062 1.15205 D51 -0.58118 0.00000 0.00000 0.00084 0.00084 -0.58034 D52 2.98725 0.00000 0.00000 -0.00019 -0.00019 2.98706 D53 -1.73951 -0.00001 0.00000 -0.00076 -0.00076 -1.74027 D54 2.80983 0.00000 0.00000 0.00069 0.00069 2.81052 D55 0.09507 0.00000 0.00000 -0.00033 -0.00033 0.09474 D56 -1.21062 0.00000 0.00000 -0.00391 -0.00391 -1.21453 D57 0.96455 0.00000 0.00000 -0.00420 -0.00420 0.96035 D58 2.96443 -0.00001 0.00000 -0.00450 -0.00450 2.95993 D59 0.55326 0.00000 0.00000 -0.00464 -0.00464 0.54862 D60 2.72842 0.00000 0.00000 -0.00493 -0.00493 2.72349 D61 -1.55489 -0.00001 0.00000 -0.00523 -0.00523 -1.56012 D62 -3.00281 0.00000 0.00000 -0.00360 -0.00360 -3.00641 D63 -0.82764 0.00000 0.00000 -0.00390 -0.00390 -0.83154 D64 1.17223 -0.00001 0.00000 -0.00419 -0.00419 1.16804 D65 -0.00369 0.00000 0.00000 0.00599 0.00599 0.00231 D66 2.16337 0.00000 0.00000 0.00637 0.00637 2.16974 D67 -2.10132 0.00001 0.00000 0.00650 0.00650 -2.09482 D68 -2.17139 0.00001 0.00000 0.00654 0.00654 -2.16485 D69 -0.00433 0.00001 0.00000 0.00691 0.00691 0.00258 D70 2.01416 0.00001 0.00000 0.00704 0.00704 2.02121 D71 2.09317 0.00000 0.00000 0.00670 0.00670 2.09986 D72 -2.02296 0.00000 0.00000 0.00707 0.00707 -2.01589 D73 -0.00447 0.00001 0.00000 0.00720 0.00720 0.00273 D74 1.21604 0.00000 0.00000 -0.00376 -0.00376 1.21228 D75 -0.54782 0.00000 0.00000 -0.00452 -0.00452 -0.55234 D76 3.00776 0.00000 0.00000 -0.00343 -0.00343 3.00433 D77 -0.95872 -0.00001 0.00000 -0.00399 -0.00399 -0.96271 D78 -2.72258 -0.00001 0.00000 -0.00476 -0.00475 -2.72734 D79 0.83300 -0.00001 0.00000 -0.00367 -0.00367 0.82934 D80 -2.95845 0.00000 0.00000 -0.00399 -0.00399 -2.96244 D81 1.56087 0.00001 0.00000 -0.00475 -0.00475 1.55612 D82 -1.16673 0.00001 0.00000 -0.00366 -0.00366 -1.17039 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012861 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-7.855561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058670 -0.079609 -0.154167 2 6 0 -1.803607 0.610899 -1.199870 3 6 0 -1.803018 -0.772476 -1.199193 4 1 0 0.356337 -0.078733 0.898120 5 1 0 -2.131380 1.264570 -1.996584 6 1 0 -2.131216 -1.427830 -1.994295 7 1 0 0.947984 -0.079586 -0.809229 8 8 0 -0.738804 -1.223913 -0.422174 9 8 0 -0.740045 1.064202 -0.423139 10 6 0 -3.304516 0.625885 1.200503 11 6 0 -3.305092 -0.785543 1.201310 12 6 0 -3.628114 -1.446849 0.030714 13 6 0 -4.635137 -0.859499 -0.936259 14 6 0 -4.635794 0.698171 -0.935930 15 6 0 -3.627030 1.285919 0.028976 16 1 0 -2.837257 1.165767 2.020210 17 1 0 -2.838641 -1.324927 2.021823 18 1 0 -3.490981 -2.525860 -0.021203 19 1 0 -4.462526 -1.252174 -1.947370 20 1 0 -4.466126 1.091373 -1.947310 21 1 0 -3.489389 2.364806 -0.024116 22 1 0 -5.632817 1.058741 -0.647611 23 1 0 -5.632626 -1.221070 -0.650822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244632 0.000000 3 C 2.244555 1.383376 0.000000 4 H 1.093579 3.089096 3.089145 0.000000 5 H 3.161904 1.081422 2.212060 4.046296 0.000000 6 H 3.162178 2.212432 1.081383 4.046485 2.692401 7 H 1.104529 2.863673 2.863596 1.806955 3.563573 8 O 1.420290 2.259459 1.392877 2.062509 3.257389 9 O 1.420773 1.392824 2.259549 2.062541 2.109903 10 C 3.693761 2.831032 3.157286 3.740290 3.464899 11 C 3.694666 3.157559 2.831751 3.741332 3.975813 12 C 3.936484 3.012887 2.301831 4.301161 3.701613 13 C 4.822004 3.201425 2.845629 5.374881 3.450327 14 C 4.822249 2.845797 3.202613 5.374820 2.778108 15 C 3.934793 2.300127 3.012044 4.299407 2.517998 16 H 3.829527 3.427131 3.897563 3.606510 4.079542 17 H 3.831470 3.898465 3.428216 3.608821 4.832526 18 H 4.312986 3.751765 2.703929 4.651391 4.485309 19 H 5.003169 3.331613 2.804079 5.717973 3.430839 20 H 5.006030 2.806871 3.335529 5.720294 2.341679 21 H 4.310545 2.701934 3.750626 4.648764 2.635401 22 H 5.825148 3.894662 4.280766 6.289125 3.757945 23 H 5.825844 4.280064 3.894592 6.290615 4.499800 6 7 8 9 10 6 H 0.000000 7 H 3.564213 0.000000 8 O 2.109966 2.074741 0.000000 9 O 3.257931 2.075273 2.288115 0.000000 10 C 3.975061 4.756098 3.554956 3.066731 0.000000 11 C 3.464450 4.757026 3.068176 3.555257 1.411429 12 C 2.518279 4.849287 2.933074 3.853868 2.401947 13 C 2.777059 5.638762 3.946960 4.374432 2.922785 14 C 3.451511 5.639108 4.375487 3.946364 2.518307 15 C 3.700746 4.847468 3.852874 2.930571 1.382800 16 H 4.831304 4.887196 4.009903 3.221578 1.087071 17 H 4.079246 4.889198 3.223762 4.011219 2.167320 18 H 2.635853 5.129293 3.070883 4.540676 3.385385 19 H 2.338389 5.651897 4.024068 4.641739 3.844112 20 H 3.435171 5.654994 4.645376 4.025855 3.387439 21 H 4.484454 5.126571 4.539061 3.067520 2.134880 22 H 4.500867 6.680482 5.404877 4.897921 3.003976 23 H 3.756001 6.680756 4.899162 5.404781 3.501249 11 12 13 14 15 11 C 0.000000 12 C 1.382738 0.000000 13 C 2.518669 1.514633 0.000000 14 C 2.922323 2.559479 1.557671 0.000000 15 C 2.401868 2.732769 2.559449 1.514627 0.000000 16 H 2.167275 3.377768 4.009338 3.491725 2.145505 17 H 1.087085 2.145379 3.492030 4.008864 3.377797 18 H 2.134900 1.088929 2.218823 3.541426 3.814536 19 H 3.386973 2.155680 1.098332 2.203833 3.323539 20 H 3.845078 3.325269 2.203790 1.098310 2.155837 21 H 3.385312 3.814573 3.541312 2.218856 1.088927 22 H 3.498314 3.279777 2.181359 1.098723 2.128981 23 H 3.006243 2.129210 1.098723 2.181387 3.281697 16 17 18 19 20 16 H 0.000000 17 H 2.490695 0.000000 18 H 4.268821 2.457996 0.000000 19 H 4.922360 4.289148 2.505253 0.000000 20 H 4.289518 4.923539 4.212502 2.343550 0.000000 21 H 2.458097 4.268896 4.890667 4.210516 2.504860 22 H 3.865731 4.540393 4.222465 2.898151 1.746840 23 H 4.543731 3.867839 2.585642 1.746751 2.896377 21 22 23 21 H 0.000000 22 H 2.586278 0.000000 23 H 4.224303 2.279813 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 2.587244 -0.000093 0.207739 2 6 0 0.755586 0.691414 -0.890086 3 6 0 0.755814 -0.691962 -0.890081 4 1 0 2.854906 0.000190 1.268056 5 1 0 0.450733 1.345560 -1.695462 6 1 0 0.450167 -1.346840 -1.694508 7 1 0 3.494803 0.000019 -0.421802 8 8 0 1.797420 -1.144057 -0.083376 9 8 0 1.796772 1.144058 -0.083238 10 6 0 -0.812883 0.705616 1.466701 11 6 0 -0.813831 -0.705813 1.466790 12 6 0 -1.103641 -1.366460 0.287164 13 6 0 -2.082651 -0.778374 -0.707726 14 6 0 -2.082932 0.779296 -0.706641 15 6 0 -1.101833 1.366308 0.286816 16 1 0 -0.368959 1.244974 2.299616 17 1 0 -0.371003 -1.245720 2.299951 18 1 0 -0.965355 -2.445481 0.238625 19 1 0 -1.881491 -1.170598 -1.713722 20 1 0 -1.884513 1.172950 -1.712599 21 1 0 -0.962473 2.445185 0.238191 22 1 0 -3.087652 1.139985 -0.446575 23 1 0 -3.087934 -1.139824 -0.450913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534096 0.9991414 0.9275094 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 649.1561449982 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 -0.000057 -0.000062 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586356 A.U. after 9 cycles NFock= 9 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 -0.000004871 0.000180568 0.000005927 2 6 -0.000060888 0.000024645 -0.000025437 3 6 0.000060076 -0.000014993 0.000036478 4 1 -0.000000450 -0.000018976 -0.000000192 5 1 -0.000016492 0.000009568 0.000010620 6 1 0.000024336 0.000006054 -0.000010352 7 1 -0.000007275 0.000023783 -0.000001935 8 8 -0.000112565 -0.000109732 -0.000001585 9 8 0.000130100 -0.000106500 -0.000003658 10 6 0.000007056 -0.000003343 0.000003953 11 6 -0.000015349 0.000001990 0.000009798 12 6 0.000007725 0.000003141 -0.000021915 13 6 0.000003379 -0.000003303 -0.000003137 14 6 -0.000002084 -0.000011172 -0.000002323 15 6 -0.000011107 0.000010577 0.000013914 16 1 -0.000002660 0.000003152 0.000001299 17 1 0.000001533 0.000003226 -0.000002284 18 1 -0.000000010 0.000000479 -0.000000265 19 1 -0.000005417 0.000000285 -0.000002424 20 1 0.000007049 -0.000001921 -0.000001149 21 1 -0.000000065 0.000000289 -0.000005533 22 1 -0.000001791 -0.000001190 -0.000004474 23 1 -0.000000231 0.000003374 0.000004673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180568 RMS 0.000038022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113253 RMS 0.000015197 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03847 0.00010 0.00227 0.00378 0.00512 Eigenvalues --- 0.01345 0.01454 0.01499 0.01618 0.02304 Eigenvalues --- 0.02401 0.02529 0.02848 0.03195 0.03533 Eigenvalues --- 0.03622 0.04080 0.04362 0.04645 0.05148 Eigenvalues --- 0.05190 0.05472 0.06643 0.07201 0.07466 Eigenvalues --- 0.07504 0.07957 0.08524 0.09076 0.09490 Eigenvalues --- 0.09587 0.10313 0.10659 0.10967 0.11808 Eigenvalues --- 0.11868 0.12628 0.14567 0.18599 0.18929 Eigenvalues --- 0.23101 0.25497 0.25804 0.25892 0.28661 Eigenvalues --- 0.29138 0.29885 0.30415 0.31510 0.31904 Eigenvalues --- 0.31947 0.32787 0.34009 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.38062 0.38792 0.39374 Eigenvalues --- 0.41530 0.41582 0.43844 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56557 0.56163 -0.17555 0.17264 0.15340 D17 R5 D51 D13 D45 1 -0.15049 -0.12168 0.11742 -0.11578 -0.11523 RFO step: Lambda0=3.611782436D-10 Lambda=-4.52100850D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193593 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R2 2.08726 0.00000 0.00000 -0.00002 -0.00002 2.08724 R3 2.68396 0.00011 0.00000 0.00109 0.00109 2.68505 R4 2.68487 -0.00011 0.00000 -0.00115 -0.00115 2.68372 R5 2.61420 0.00002 0.00000 0.00009 0.00008 2.61429 R6 2.04359 0.00000 0.00000 -0.00002 -0.00002 2.04357 R7 2.63206 0.00004 0.00000 0.00039 0.00039 2.63245 R8 4.34661 0.00001 0.00000 0.00027 0.00027 4.34688 R9 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R10 2.63216 -0.00004 0.00000 -0.00038 -0.00038 2.63178 R11 4.34983 0.00000 0.00000 -0.00024 -0.00024 4.34959 R12 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R13 2.61311 0.00000 0.00000 -0.00003 -0.00003 2.61308 R14 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R15 2.61300 0.00001 0.00000 0.00005 0.00005 2.61305 R16 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R17 2.86224 0.00000 0.00000 -0.00005 -0.00005 2.86219 R18 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R19 2.94357 -0.00001 0.00000 -0.00002 -0.00002 2.94355 R20 2.07555 0.00000 0.00000 0.00004 0.00004 2.07558 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R22 2.86223 0.00001 0.00000 0.00005 0.00005 2.86228 R23 2.07551 0.00000 0.00000 -0.00004 -0.00004 2.07547 R24 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R25 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 A1 1.92999 0.00000 0.00000 0.00010 0.00010 1.93008 A2 1.91246 -0.00002 0.00000 -0.00068 -0.00068 1.91177 A3 1.91191 0.00001 0.00000 0.00071 0.00071 1.91262 A4 1.91791 0.00001 0.00000 0.00005 0.00005 1.91797 A5 1.91807 -0.00002 0.00000 -0.00018 -0.00018 1.91789 A6 1.87261 0.00001 0.00000 0.00000 0.00000 1.87261 A7 2.22049 0.00001 0.00000 0.00036 0.00036 2.22085 A8 1.90166 -0.00002 0.00000 -0.00023 -0.00023 1.90143 A9 1.86873 0.00000 0.00000 0.00003 0.00003 1.86876 A10 2.03261 0.00001 0.00000 -0.00009 -0.00009 2.03252 A11 1.54672 -0.00001 0.00000 0.00027 0.00027 1.54700 A12 1.78431 0.00002 0.00000 -0.00043 -0.00042 1.78389 A13 2.22125 -0.00001 0.00000 -0.00044 -0.00044 2.22080 A14 1.90149 0.00002 0.00000 0.00018 0.00018 1.90167 A15 1.86805 -0.00001 0.00000 -0.00004 -0.00004 1.86801 A16 2.03268 -0.00001 0.00000 0.00019 0.00019 2.03287 A17 1.54547 0.00001 0.00000 0.00014 0.00015 1.54561 A18 1.78521 0.00000 0.00000 0.00002 0.00002 1.78523 A19 1.84745 -0.00003 0.00000 -0.00048 -0.00048 1.84697 A20 1.84713 0.00002 0.00000 0.00025 0.00025 1.84738 A21 2.06884 0.00000 0.00000 -0.00007 -0.00008 2.06876 A22 2.09022 0.00000 0.00000 0.00007 0.00007 2.09029 A23 2.09675 0.00000 0.00000 0.00011 0.00011 2.09686 A24 2.06902 0.00000 0.00000 0.00010 0.00010 2.06912 A25 2.09028 0.00000 0.00000 -0.00010 -0.00010 2.09018 A26 2.09662 0.00000 0.00000 -0.00014 -0.00014 2.09647 A27 1.69814 0.00000 0.00000 -0.00036 -0.00036 1.69778 A28 1.64329 0.00000 0.00000 -0.00031 -0.00031 1.64298 A29 1.73653 0.00000 0.00000 0.00049 0.00049 1.73702 A30 2.10637 0.00000 0.00000 0.00043 0.00043 2.10680 A31 2.07698 0.00000 0.00000 -0.00019 -0.00019 2.07680 A32 2.02366 0.00000 0.00000 -0.00016 -0.00016 2.02350 A33 1.96918 0.00000 0.00000 -0.00009 -0.00009 1.96909 A34 1.92260 0.00000 0.00000 -0.00013 -0.00013 1.92248 A35 1.88613 0.00000 0.00000 0.00026 0.00026 1.88639 A36 1.93669 0.00000 0.00000 0.00002 0.00002 1.93670 A37 1.90566 0.00000 0.00000 0.00004 0.00004 1.90570 A38 1.83815 0.00000 0.00000 -0.00009 -0.00009 1.83807 A39 1.96915 0.00000 0.00000 0.00012 0.00012 1.96927 A40 1.93665 0.00000 0.00000 -0.00007 -0.00006 1.93659 A41 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A42 1.92285 0.00000 0.00000 0.00010 0.00010 1.92295 A43 1.88583 0.00000 0.00000 -0.00025 -0.00025 1.88558 A44 1.83831 0.00000 0.00000 0.00010 0.00010 1.83842 A45 1.69880 0.00000 0.00000 0.00010 0.00010 1.69890 A46 1.64462 -0.00001 0.00000 0.00035 0.00035 1.64496 A47 1.73606 0.00000 0.00000 -0.00031 -0.00031 1.73575 A48 2.10579 0.00000 0.00000 -0.00037 -0.00037 2.10543 A49 2.07686 0.00000 0.00000 0.00019 0.00019 2.07706 A50 2.02372 0.00000 0.00000 0.00011 0.00011 2.02383 D1 2.37522 0.00002 0.00000 0.00187 0.00187 2.37709 D2 -1.78399 0.00002 0.00000 0.00158 0.00158 -1.78241 D3 0.30083 0.00000 0.00000 0.00139 0.00139 0.30222 D4 -2.37567 0.00001 0.00000 0.00025 0.00025 -2.37542 D5 1.78379 0.00001 0.00000 -0.00021 -0.00021 1.78358 D6 -0.30092 0.00000 0.00000 -0.00018 -0.00018 -0.30110 D7 -0.00149 0.00001 0.00000 0.00220 0.00220 0.00072 D8 2.59156 0.00001 0.00000 0.00216 0.00216 2.59371 D9 -1.77344 0.00001 0.00000 0.00225 0.00225 -1.77119 D10 -2.59325 0.00002 0.00000 0.00219 0.00219 -2.59107 D11 -0.00021 0.00002 0.00000 0.00214 0.00214 0.00192 D12 1.91797 0.00002 0.00000 0.00223 0.00223 1.92020 D13 1.77238 0.00000 0.00000 0.00276 0.00276 1.77514 D14 -1.91777 0.00001 0.00000 0.00272 0.00272 -1.91505 D15 0.00042 0.00001 0.00000 0.00281 0.00281 0.00323 D16 0.18695 -0.00001 0.00000 -0.00111 -0.00111 0.18584 D17 -2.47127 0.00000 0.00000 -0.00130 -0.00130 -2.47257 D18 2.16063 0.00000 0.00000 -0.00137 -0.00137 2.15926 D19 0.99620 0.00000 0.00000 -0.00239 -0.00239 0.99380 D20 -1.12727 0.00000 0.00000 -0.00211 -0.00210 -1.12938 D21 3.11029 0.00000 0.00000 -0.00224 -0.00224 3.10804 D22 -3.04027 0.00000 0.00000 -0.00190 -0.00190 -3.04217 D23 1.11944 0.00000 0.00000 -0.00161 -0.00161 1.11783 D24 -0.92618 0.00000 0.00000 -0.00175 -0.00175 -0.92793 D25 -1.00178 0.00001 0.00000 -0.00196 -0.00196 -1.00374 D26 -3.12525 0.00001 0.00000 -0.00167 -0.00167 -3.12692 D27 1.11231 0.00001 0.00000 -0.00181 -0.00181 1.11050 D28 -0.18670 -0.00001 0.00000 -0.00207 -0.00207 -0.18876 D29 2.47290 0.00000 0.00000 -0.00233 -0.00233 2.47057 D30 -2.15996 0.00000 0.00000 -0.00210 -0.00210 -2.16206 D31 -0.99684 0.00000 0.00000 -0.00248 -0.00248 -0.99933 D32 1.12685 -0.00001 0.00000 -0.00216 -0.00216 1.12469 D33 -3.11099 -0.00001 0.00000 -0.00231 -0.00231 -3.11331 D34 3.03944 0.00000 0.00000 -0.00206 -0.00206 3.03738 D35 -1.12006 0.00000 0.00000 -0.00173 -0.00173 -1.12179 D36 0.92529 0.00000 0.00000 -0.00189 -0.00189 0.92340 D37 1.00108 0.00001 0.00000 -0.00229 -0.00229 0.99880 D38 3.12477 0.00001 0.00000 -0.00196 -0.00197 3.12281 D39 -1.11307 0.00001 0.00000 -0.00212 -0.00212 -1.11519 D40 -0.00001 0.00000 0.00000 0.00147 0.00147 0.00146 D41 2.89324 0.00000 0.00000 0.00080 0.00080 2.89404 D42 -2.89281 0.00000 0.00000 0.00098 0.00098 -2.89183 D43 0.00044 0.00000 0.00000 0.00031 0.00031 0.00075 D44 -1.15265 0.00000 0.00000 -0.00057 -0.00057 -1.15321 D45 0.58159 0.00000 0.00000 -0.00018 -0.00018 0.58141 D46 -2.98747 0.00000 0.00000 -0.00032 -0.00032 -2.98779 D47 1.73920 0.00000 0.00000 -0.00008 -0.00008 1.73911 D48 -2.80975 0.00000 0.00000 0.00031 0.00031 -2.80944 D49 -0.09563 0.00000 0.00000 0.00017 0.00017 -0.09546 D50 1.15205 0.00000 0.00000 -0.00040 -0.00040 1.15165 D51 -0.58034 0.00000 0.00000 0.00009 0.00009 -0.58025 D52 2.98706 0.00000 0.00000 -0.00009 -0.00009 2.98697 D53 -1.74027 0.00000 0.00000 0.00027 0.00026 -1.74001 D54 2.81052 0.00000 0.00000 0.00076 0.00076 2.81128 D55 0.09474 0.00000 0.00000 0.00057 0.00057 0.09531 D56 -1.21453 0.00000 0.00000 -0.00258 -0.00258 -1.21710 D57 0.96035 0.00000 0.00000 -0.00272 -0.00272 0.95763 D58 2.95993 0.00000 0.00000 -0.00275 -0.00275 2.95718 D59 0.54862 0.00000 0.00000 -0.00311 -0.00311 0.54550 D60 2.72349 0.00000 0.00000 -0.00325 -0.00326 2.72024 D61 -1.56012 0.00000 0.00000 -0.00328 -0.00328 -1.56340 D62 -3.00641 0.00000 0.00000 -0.00294 -0.00294 -3.00936 D63 -0.83154 0.00000 0.00000 -0.00309 -0.00309 -0.83462 D64 1.16804 0.00000 0.00000 -0.00311 -0.00311 1.16493 D65 0.00231 0.00000 0.00000 0.00414 0.00414 0.00644 D66 2.16974 0.00000 0.00000 0.00431 0.00431 2.17404 D67 -2.09482 0.00000 0.00000 0.00438 0.00438 -2.09044 D68 -2.16485 0.00000 0.00000 0.00436 0.00436 -2.16049 D69 0.00258 0.00000 0.00000 0.00453 0.00453 0.00711 D70 2.02121 0.00000 0.00000 0.00460 0.00461 2.02581 D71 2.09986 0.00000 0.00000 0.00443 0.00443 2.10429 D72 -2.01589 0.00000 0.00000 0.00460 0.00460 -2.01129 D73 0.00273 0.00000 0.00000 0.00468 0.00468 0.00741 D74 1.21228 0.00000 0.00000 -0.00260 -0.00260 1.20968 D75 -0.55234 0.00000 0.00000 -0.00287 -0.00287 -0.55521 D76 3.00433 0.00000 0.00000 -0.00275 -0.00275 3.00158 D77 -0.96271 0.00000 0.00000 -0.00268 -0.00268 -0.96539 D78 -2.72734 0.00000 0.00000 -0.00294 -0.00294 -2.73028 D79 0.82934 0.00000 0.00000 -0.00283 -0.00283 0.82651 D80 -2.96244 0.00000 0.00000 -0.00272 -0.00272 -2.96516 D81 1.55612 0.00000 0.00000 -0.00298 -0.00298 1.55314 D82 -1.17039 0.00000 0.00000 -0.00287 -0.00287 -1.17326 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008241 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-2.259283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058582 -0.078038 -0.154120 2 6 0 -1.803969 0.609599 -1.200978 3 6 0 -1.802618 -0.773818 -1.197854 4 1 0 0.356798 -0.075225 0.898000 5 1 0 -2.132628 1.261981 -1.998364 6 1 0 -2.129439 -1.430391 -1.992548 7 1 0 0.947482 -0.079718 -0.809727 8 8 0 -0.739447 -1.223462 -0.418732 9 8 0 -0.739824 1.064620 -0.425682 10 6 0 -3.303570 0.625548 1.200468 11 6 0 -3.305961 -0.785882 1.201274 12 6 0 -3.629066 -1.446906 0.030508 13 6 0 -4.634538 -0.858850 -0.937609 14 6 0 -4.636432 0.698804 -0.934640 15 6 0 -3.626212 1.285898 0.029177 16 1 0 -2.835358 1.164895 2.019992 17 1 0 -2.840159 -1.325765 2.021816 18 1 0 -3.493105 -2.526090 -0.021058 19 1 0 -4.459261 -1.249696 -1.948990 20 1 0 -4.469302 1.093778 -1.945729 21 1 0 -3.487605 2.364641 -0.024199 22 1 0 -5.633095 1.058074 -0.643438 23 1 0 -5.632404 -1.221733 -0.655183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244516 0.000000 3 C 2.244451 1.383421 0.000000 4 H 1.093571 3.089273 3.089291 0.000000 5 H 3.162007 1.081409 2.212284 4.046516 0.000000 6 H 3.161663 2.212255 1.081406 4.046371 2.692380 7 H 1.104521 2.863340 2.862774 1.807003 3.563719 8 O 1.420868 2.259475 1.392676 2.062519 3.257855 9 O 1.420164 1.393030 2.259565 2.062513 2.110020 10 C 3.692426 2.831255 3.156427 3.739100 3.465355 11 C 3.695712 3.158190 2.831255 3.743369 3.975946 12 C 3.937847 3.012764 2.301702 4.303623 3.700503 13 C 4.821711 3.199661 2.845123 5.375590 3.447127 14 C 4.822433 2.846356 3.204434 5.374946 2.778078 15 C 3.933400 2.300268 3.012230 4.297893 2.518391 16 H 3.827079 3.427355 3.896112 3.603696 4.080495 17 H 3.833304 3.899452 3.427450 3.612112 4.833103 18 H 4.315686 3.752057 2.704265 4.655444 4.484430 19 H 5.000525 3.326722 2.801503 5.716570 3.424059 20 H 5.008468 2.809464 3.340424 5.722291 2.343312 21 H 4.308017 2.701780 3.750543 4.645733 2.636124 22 H 5.824549 3.895406 4.282026 6.288022 3.759078 23 H 5.826356 4.278853 3.893890 6.292647 4.496822 6 7 8 9 10 6 H 0.000000 7 H 3.562419 0.000000 8 O 2.109928 2.075273 0.000000 9 O 3.257481 2.074609 2.288093 0.000000 10 C 3.975025 4.754969 3.551813 3.067563 0.000000 11 C 3.464116 4.757580 3.066413 3.557583 1.411432 12 C 2.518315 4.849742 2.932856 3.855333 2.402045 13 C 2.777603 5.637584 3.946380 4.373854 2.923403 14 C 3.455092 5.639309 4.375816 3.946697 2.518050 15 C 3.702152 4.846375 3.851094 2.930375 1.382781 16 H 4.830560 4.885309 4.005555 3.222210 1.087077 17 H 4.078136 4.890449 3.221759 4.014423 2.167253 18 H 2.635700 5.130843 3.072070 4.542848 3.385390 19 H 2.337225 5.647977 4.022362 4.637967 3.843338 20 H 3.442177 5.657663 4.648994 4.027456 3.387732 21 H 4.485676 5.124641 4.536796 3.066194 2.134977 22 H 4.504238 6.680285 5.404044 4.898118 3.002292 23 H 3.755376 6.680044 4.898668 5.405314 3.504191 11 12 13 14 15 11 C 0.000000 12 C 1.382767 0.000000 13 C 2.518981 1.514606 0.000000 14 C 2.921743 2.559369 1.557658 0.000000 15 C 2.401801 2.732806 2.559559 1.514651 0.000000 16 H 2.167325 3.377799 4.009987 3.491555 2.145562 17 H 1.087075 2.145311 3.492277 4.008255 3.377762 18 H 2.134817 1.088936 2.218698 3.541436 3.814642 19 H 3.386649 2.155581 1.098351 2.203849 3.322101 20 H 3.845792 3.326648 2.203717 1.098289 2.155914 21 H 3.385348 3.814564 3.541281 2.218946 1.088921 22 H 3.495524 3.277996 2.181341 1.098730 2.128824 23 H 3.008113 2.129375 1.098720 2.181403 3.283499 16 17 18 19 20 16 H 0.000000 17 H 2.490666 0.000000 18 H 4.268710 2.457733 0.000000 19 H 4.921395 4.288890 2.505905 0.000000 20 H 4.289729 4.924400 4.214352 2.343498 0.000000 21 H 2.458359 4.269012 4.890735 4.208607 2.504217 22 H 3.864272 4.537263 4.220561 2.899681 1.746897 23 H 4.547089 3.869597 2.584582 1.746706 2.894807 21 22 23 21 H 0.000000 22 H 2.587219 0.000000 23 H 4.226155 2.279837 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 2.587224 0.000299 0.207444 2 6 0 0.755416 0.691490 -0.890094 3 6 0 0.755931 -0.691931 -0.890164 4 1 0 2.855546 0.000491 1.267586 5 1 0 0.449808 1.345918 -1.694936 6 1 0 0.451378 -1.346461 -1.695320 7 1 0 3.494321 -0.000399 -0.422747 8 8 0 1.796385 -1.144025 -0.082319 9 8 0 1.797439 1.144067 -0.083933 10 6 0 -0.811537 0.702777 1.467984 11 6 0 -0.814711 -0.708649 1.465426 12 6 0 -1.104911 -1.366760 0.284444 13 6 0 -2.082265 -0.775852 -0.710363 14 6 0 -2.083402 0.781793 -0.703811 15 6 0 -1.100546 1.366038 0.289577 16 1 0 -0.366414 1.239939 2.301686 17 1 0 -0.372609 -1.250716 2.297557 18 1 0 -0.968127 -2.445903 0.234226 19 1 0 -1.878647 -1.164457 -1.717289 20 1 0 -1.887511 1.179009 -1.708841 21 1 0 -0.959901 2.444817 0.242664 22 1 0 -3.087712 1.140989 -0.440092 23 1 0 -3.087920 -1.138784 -0.457137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534592 0.9992102 0.9275549 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 649.1651861024 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000769 -0.000027 0.000159 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586051 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000007001 -0.000216408 0.000003671 2 6 0.000050233 -0.000019580 0.000041375 3 6 -0.000063395 0.000003832 -0.000033697 4 1 -0.000000077 0.000020651 -0.000001281 5 1 0.000019836 -0.000005601 -0.000007107 6 1 -0.000022895 -0.000012880 0.000016191 7 1 0.000006849 -0.000029314 0.000002739 8 8 0.000139218 0.000132428 -0.000003129 9 8 -0.000116860 0.000129694 -0.000002384 10 6 -0.000013064 -0.000002550 -0.000000479 11 6 0.000003100 0.000000411 -0.000001559 12 6 -0.000008204 -0.000000864 0.000010424 13 6 -0.000001572 0.000007889 -0.000003251 14 6 -0.000002702 0.000003594 0.000001286 15 6 0.000005972 -0.000008413 -0.000015763 16 1 -0.000005288 -0.000001467 0.000000940 17 1 -0.000005795 -0.000003730 0.000002431 18 1 0.000013575 0.000001934 -0.000011978 19 1 -0.000008738 -0.000005220 -0.000000560 20 1 0.000007842 -0.000003085 -0.000001419 21 1 -0.000002772 -0.000000428 0.000004422 22 1 -0.000002203 0.000001758 -0.000009567 23 1 -0.000000061 0.000007350 0.000008695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216408 RMS 0.000043160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134543 RMS 0.000017700 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 -0.00010 0.00275 0.00382 0.00509 Eigenvalues --- 0.01346 0.01447 0.01500 0.01617 0.02299 Eigenvalues --- 0.02417 0.02532 0.02836 0.03193 0.03540 Eigenvalues --- 0.03626 0.04080 0.04362 0.04650 0.05141 Eigenvalues --- 0.05190 0.05470 0.06587 0.07202 0.07465 Eigenvalues --- 0.07505 0.07955 0.08525 0.09078 0.09545 Eigenvalues --- 0.09581 0.10314 0.10659 0.10973 0.11808 Eigenvalues --- 0.11868 0.12632 0.14567 0.18599 0.18919 Eigenvalues --- 0.23117 0.25498 0.25823 0.25892 0.28660 Eigenvalues --- 0.29145 0.29885 0.30415 0.31510 0.31909 Eigenvalues --- 0.31952 0.32792 0.34015 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38097 0.38792 0.39401 Eigenvalues --- 0.41531 0.41590 0.43843 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56539 0.56222 -0.17419 0.17303 0.15539 D17 R5 D51 D45 D13 1 -0.15379 -0.12134 0.11712 -0.11547 -0.11505 RFO step: Lambda0=8.810788904D-12 Lambda=-9.88849749D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.11385054 RMS(Int)= 0.04110536 Iteration 2 RMS(Cart)= 0.03574745 RMS(Int)= 0.00330414 Iteration 3 RMS(Cart)= 0.00141788 RMS(Int)= 0.00303095 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00303095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00039 0.00039 2.06694 R2 2.08724 0.00000 0.00000 -0.00062 -0.00062 2.08662 R3 2.68505 -0.00013 0.00000 0.02949 0.03107 2.71612 R4 2.68372 0.00013 0.00000 -0.02808 -0.02651 2.65722 R5 2.61429 0.00000 0.00000 -0.00174 -0.00489 2.60940 R6 2.04357 0.00000 0.00000 -0.00260 -0.00260 2.04097 R7 2.63245 -0.00002 0.00000 -0.00739 -0.00799 2.62445 R8 4.34688 0.00001 0.00000 0.12289 0.12243 4.46931 R9 2.04356 0.00000 0.00000 0.00195 0.00195 2.04551 R10 2.63178 0.00004 0.00000 0.00427 0.00359 2.63536 R11 4.34959 0.00001 0.00000 -0.10902 -0.10932 4.24027 R12 2.66722 0.00000 0.00000 0.00059 0.00269 2.66991 R13 2.61308 0.00000 0.00000 -0.00499 -0.00378 2.60929 R14 2.05428 0.00000 0.00000 0.00057 0.00057 2.05485 R15 2.61305 0.00000 0.00000 0.00339 0.00417 2.61722 R16 2.05427 0.00000 0.00000 -0.00031 -0.00031 2.05396 R17 2.86219 0.00000 0.00000 0.00032 0.00012 2.86231 R18 2.05779 0.00000 0.00000 -0.00071 -0.00071 2.05708 R19 2.94355 -0.00001 0.00000 0.00182 0.00096 2.94451 R20 2.07558 0.00000 0.00000 -0.00301 -0.00301 2.07257 R21 2.07628 0.00000 0.00000 0.00019 0.00019 2.07647 R22 2.86228 0.00000 0.00000 -0.00122 -0.00166 2.86062 R23 2.07547 0.00000 0.00000 0.00315 0.00315 2.07862 R24 2.07630 0.00000 0.00000 -0.00029 -0.00029 2.07601 R25 2.05776 0.00000 0.00000 0.00067 0.00067 2.05843 A1 1.93008 0.00000 0.00000 -0.00156 -0.00157 1.92851 A2 1.91177 0.00002 0.00000 -0.01244 -0.01275 1.89902 A3 1.91262 -0.00001 0.00000 0.01154 0.01102 1.92365 A4 1.91797 -0.00002 0.00000 0.00302 0.00333 1.92130 A5 1.91789 0.00003 0.00000 -0.00316 -0.00263 1.91526 A6 1.87261 -0.00001 0.00000 0.00273 0.00270 1.87532 A7 2.22085 -0.00001 0.00000 0.03007 0.02689 2.24774 A8 1.90143 0.00002 0.00000 -0.00773 -0.00682 1.89461 A9 1.86876 -0.00001 0.00000 -0.02633 -0.03270 1.83605 A10 2.03252 -0.00001 0.00000 0.00412 0.00522 2.03774 A11 1.54700 0.00000 0.00000 -0.07285 -0.06887 1.47813 A12 1.78389 0.00000 0.00000 0.06163 0.06489 1.84878 A13 2.22080 0.00001 0.00000 -0.02959 -0.03137 2.18944 A14 1.90167 -0.00002 0.00000 0.01112 0.01113 1.91280 A15 1.86801 0.00000 0.00000 0.02592 0.01979 1.88780 A16 2.03287 0.00000 0.00000 -0.01071 -0.01029 2.02258 A17 1.54561 -0.00001 0.00000 0.06066 0.06354 1.60915 A18 1.78523 0.00002 0.00000 -0.04204 -0.03779 1.74744 A19 1.84697 0.00004 0.00000 -0.00779 -0.01054 1.83643 A20 1.84738 -0.00003 0.00000 0.01563 0.01337 1.86075 A21 2.06876 0.00000 0.00000 0.00781 0.00461 2.07337 A22 2.09029 0.00000 0.00000 0.00070 0.00237 2.09266 A23 2.09686 0.00000 0.00000 -0.00836 -0.00679 2.09008 A24 2.06912 0.00000 0.00000 -0.00818 -0.01187 2.05725 A25 2.09018 0.00000 0.00000 -0.00019 0.00172 2.09189 A26 2.09647 0.00000 0.00000 0.00913 0.01089 2.10737 A27 1.69778 0.00001 0.00000 0.04462 0.04666 1.74444 A28 1.64298 0.00000 0.00000 0.05921 0.05775 1.70073 A29 1.73702 0.00000 0.00000 -0.02759 -0.02679 1.71024 A30 2.10680 0.00000 0.00000 -0.03864 -0.04556 2.06124 A31 2.07680 0.00000 0.00000 -0.00188 -0.00134 2.07545 A32 2.02350 0.00000 0.00000 0.00833 0.01132 2.03482 A33 1.96909 0.00000 0.00000 -0.00047 -0.01794 1.95115 A34 1.92248 0.00000 0.00000 0.01460 0.02086 1.94334 A35 1.88639 0.00000 0.00000 -0.01960 -0.01513 1.87126 A36 1.93670 0.00000 0.00000 -0.00340 0.00187 1.93858 A37 1.90570 0.00000 0.00000 -0.00072 0.00416 1.90987 A38 1.83807 0.00000 0.00000 0.00960 0.00702 1.84509 A39 1.96927 0.00000 0.00000 0.00062 -0.01591 1.95336 A40 1.93659 0.00000 0.00000 0.00485 0.00898 1.94556 A41 1.90561 0.00000 0.00000 0.00189 0.00754 1.91315 A42 1.92295 0.00000 0.00000 -0.01491 -0.01004 1.91291 A43 1.88558 0.00000 0.00000 0.01871 0.02419 1.90978 A44 1.83842 0.00000 0.00000 -0.01135 -0.01384 1.82457 A45 1.69890 0.00000 0.00000 -0.03415 -0.03200 1.66689 A46 1.64496 0.00000 0.00000 -0.06537 -0.06775 1.57722 A47 1.73575 0.00000 0.00000 0.02237 0.02359 1.75934 A48 2.10543 0.00000 0.00000 0.03867 0.03157 2.13700 A49 2.07706 0.00000 0.00000 0.00357 0.00402 2.08108 A50 2.02383 0.00000 0.00000 -0.00977 -0.00660 2.01723 D1 2.37709 -0.00001 0.00000 -0.05307 -0.05268 2.32441 D2 -1.78241 -0.00002 0.00000 -0.06109 -0.06067 -1.84308 D3 0.30222 0.00000 0.00000 -0.06158 -0.06036 0.24186 D4 -2.37542 -0.00001 0.00000 0.02099 0.02092 -2.35450 D5 1.78358 -0.00002 0.00000 0.01752 0.01745 1.80103 D6 -0.30110 0.00000 0.00000 0.01404 0.01332 -0.28778 D7 0.00072 -0.00001 0.00000 0.03546 0.03544 0.03616 D8 2.59371 -0.00002 0.00000 -0.02279 -0.02141 2.57230 D9 -1.77119 0.00000 0.00000 -0.05375 -0.05043 -1.82163 D10 -2.59107 -0.00001 0.00000 -0.01541 -0.01706 -2.60813 D11 0.00192 -0.00002 0.00000 -0.07366 -0.07391 -0.07199 D12 1.92020 0.00000 0.00000 -0.10462 -0.10294 1.81727 D13 1.77514 -0.00002 0.00000 -0.07023 -0.07274 1.70240 D14 -1.91505 -0.00003 0.00000 -0.12847 -0.12959 -2.04464 D15 0.00323 -0.00001 0.00000 -0.15943 -0.15862 -0.15539 D16 0.18584 0.00001 0.00000 0.03753 0.03789 0.22373 D17 -2.47257 0.00000 0.00000 -0.01694 -0.01577 -2.48834 D18 2.15926 0.00001 0.00000 0.03366 0.02868 2.18794 D19 0.99380 0.00000 0.00000 0.13664 0.13547 1.12927 D20 -1.12938 0.00000 0.00000 0.11569 0.11795 -1.01142 D21 3.10804 0.00001 0.00000 0.13668 0.13646 -3.03868 D22 -3.04217 0.00000 0.00000 0.13578 0.13633 -2.90585 D23 1.11783 0.00000 0.00000 0.11483 0.11881 1.23664 D24 -0.92793 0.00000 0.00000 0.13582 0.13732 -0.79062 D25 -1.00374 -0.00001 0.00000 0.12832 0.12832 -0.87541 D26 -3.12692 -0.00001 0.00000 0.10737 0.11081 -3.01611 D27 1.11050 -0.00001 0.00000 0.12836 0.12932 1.23982 D28 -0.18876 0.00000 0.00000 0.08408 0.08330 -0.10546 D29 2.47057 0.00000 0.00000 0.02521 0.02414 2.49470 D30 -2.16206 0.00000 0.00000 0.07026 0.07466 -2.08740 D31 -0.99933 0.00001 0.00000 0.14032 0.14093 -0.85840 D32 1.12469 0.00001 0.00000 0.11969 0.11732 1.24201 D33 -3.11331 0.00001 0.00000 0.13700 0.13689 -2.97642 D34 3.03738 0.00000 0.00000 0.14378 0.14355 -3.10225 D35 -1.12179 0.00000 0.00000 0.12316 0.11995 -1.00184 D36 0.92340 0.00000 0.00000 0.14047 0.13952 1.06292 D37 0.99880 -0.00001 0.00000 0.14419 0.14385 1.14265 D38 3.12281 -0.00001 0.00000 0.12356 0.12025 -3.04013 D39 -1.11519 -0.00001 0.00000 0.14087 0.13981 -0.97537 D40 0.00146 0.00000 0.00000 -0.04940 -0.04922 -0.04776 D41 2.89404 0.00000 0.00000 -0.04469 -0.04436 2.84967 D42 -2.89183 0.00000 0.00000 -0.04892 -0.04907 -2.94090 D43 0.00075 0.00000 0.00000 -0.04420 -0.04421 -0.04346 D44 -1.15321 0.00000 0.00000 0.03872 0.04083 -1.11238 D45 0.58141 0.00001 0.00000 -0.05109 -0.05403 0.52738 D46 -2.98779 0.00000 0.00000 0.03216 0.03149 -2.95630 D47 1.73911 0.00000 0.00000 0.03957 0.04201 1.78113 D48 -2.80944 0.00001 0.00000 -0.05024 -0.05285 -2.86229 D49 -0.09546 0.00000 0.00000 0.03301 0.03267 -0.06279 D50 1.15165 0.00000 0.00000 0.03330 0.03123 1.18288 D51 -0.58025 0.00000 0.00000 -0.05590 -0.05291 -0.63316 D52 2.98697 0.00000 0.00000 0.02744 0.02775 3.01472 D53 -1.74001 0.00000 0.00000 0.02995 0.02771 -1.71230 D54 2.81128 0.00000 0.00000 -0.05925 -0.05643 2.75485 D55 0.09531 -0.00001 0.00000 0.02409 0.02423 0.11954 D56 -1.21710 0.00000 0.00000 0.18446 0.18633 -1.03077 D57 0.95763 0.00000 0.00000 0.19082 0.19132 1.14895 D58 2.95718 0.00000 0.00000 0.19908 0.20211 -3.12389 D59 0.54550 0.00001 0.00000 0.26640 0.26511 0.81061 D60 2.72024 0.00001 0.00000 0.27275 0.27009 2.99032 D61 -1.56340 0.00001 0.00000 0.28102 0.28089 -1.28251 D62 -3.00936 0.00001 0.00000 0.18355 0.18378 -2.82558 D63 -0.83462 0.00001 0.00000 0.18990 0.18876 -0.64586 D64 1.16493 0.00001 0.00000 0.19817 0.19956 1.36449 D65 0.00644 0.00000 0.00000 -0.34285 -0.34113 -0.33468 D66 2.17404 0.00000 0.00000 -0.35830 -0.35931 1.81473 D67 -2.09044 0.00000 0.00000 -0.36819 -0.36649 -2.45693 D68 -2.16049 0.00000 0.00000 -0.35913 -0.35655 -2.51704 D69 0.00711 0.00000 0.00000 -0.37458 -0.37473 -0.36763 D70 2.02581 0.00000 0.00000 -0.38447 -0.38191 1.64390 D71 2.10429 0.00000 0.00000 -0.36841 -0.36866 1.73563 D72 -2.01129 0.00000 0.00000 -0.38387 -0.38685 -2.39814 D73 0.00741 0.00000 0.00000 -0.39375 -0.39403 -0.38662 D74 1.20968 0.00000 0.00000 0.18898 0.18574 1.39542 D75 -0.55521 0.00000 0.00000 0.26219 0.26178 -0.29343 D76 3.00158 0.00000 0.00000 0.17869 0.17710 -3.10450 D77 -0.96539 0.00001 0.00000 0.19356 0.19304 -0.77236 D78 -2.73028 0.00000 0.00000 0.26677 0.26908 -2.46120 D79 0.82651 0.00000 0.00000 0.18327 0.18440 1.01091 D80 -2.96516 0.00000 0.00000 0.20454 0.20159 -2.76358 D81 1.55314 0.00000 0.00000 0.27775 0.27763 1.83076 D82 -1.17326 0.00000 0.00000 0.19425 0.19295 -0.98031 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.636783 0.001800 NO RMS Displacement 0.136754 0.001200 NO Predicted change in Energy=-1.443548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057421 -0.167256 -0.166953 2 6 0 -1.773067 0.680875 -1.142985 3 6 0 -1.838523 -0.693560 -1.258516 4 1 0 0.331019 -0.309634 0.882438 5 1 0 -2.086094 1.434913 -1.850031 6 1 0 -2.200475 -1.234267 -2.123558 7 1 0 0.961867 -0.105638 -0.797369 8 8 0 -0.762002 -1.271235 -0.586035 9 8 0 -0.705658 1.004437 -0.315510 10 6 0 -3.378870 0.647769 1.212226 11 6 0 -3.250529 -0.759160 1.196840 12 6 0 -3.536048 -1.422479 0.015044 13 6 0 -4.666502 -0.894950 -0.844029 14 6 0 -4.586420 0.651187 -1.019894 15 6 0 -3.724024 1.296961 0.043480 16 1 0 -2.988796 1.218510 2.051568 17 1 0 -2.726432 -1.263562 2.004474 18 1 0 -3.329194 -2.489031 -0.053112 19 1 0 -4.698740 -1.401281 -1.816379 20 1 0 -4.209522 0.924073 -2.016581 21 1 0 -3.656045 2.383170 -0.001799 22 1 0 -5.597205 1.079701 -0.980409 23 1 0 -5.607288 -1.157276 -0.340527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241127 0.000000 3 C 2.250135 1.380834 0.000000 4 H 1.093777 3.083930 3.072132 0.000000 5 H 3.161384 1.080034 2.222966 4.043793 0.000000 6 H 3.172524 2.193620 1.082437 4.037254 2.685595 7 H 1.104193 2.866691 2.898360 1.805917 3.573717 8 O 1.437307 2.267858 1.394574 2.067796 3.267130 9 O 1.406138 1.388801 2.248519 2.058291 2.108474 10 C 3.791371 2.850740 3.205683 3.845602 3.415887 11 C 3.626681 3.119515 2.833168 3.623314 3.931067 12 C 3.810738 2.978797 2.243852 4.116431 3.707500 13 C 4.827362 3.308257 2.865280 5.319634 3.619227 14 C 4.791932 2.816200 3.068587 5.359407 2.748633 15 C 4.060485 2.365057 3.035208 4.441664 2.507435 16 H 4.015174 3.460089 3.991967 3.837090 4.010507 17 H 3.696866 3.820502 3.429342 3.393663 4.748579 18 H 4.107646 3.695626 2.626560 4.361443 4.491275 19 H 5.183096 3.653545 2.998820 5.811521 3.856300 20 H 4.776916 2.599736 2.968676 5.526560 2.190353 21 H 4.507968 2.783113 3.788006 4.891804 2.603824 22 H 5.847341 3.848314 4.165272 6.367439 3.634600 23 H 5.753190 4.327122 3.906576 6.121898 4.625674 6 7 8 9 10 6 H 0.000000 7 H 3.610123 0.000000 8 O 2.105837 2.091650 0.000000 9 O 3.242732 2.060362 2.292387 0.000000 10 C 4.007259 4.842322 3.710029 3.099557 0.000000 11 C 3.514738 4.706192 3.103809 3.445845 1.412855 12 C 2.528398 4.756608 2.842447 3.743033 2.396638 13 C 2.798860 5.683637 3.931066 4.424397 2.875094 14 C 3.235080 5.604086 4.302338 3.959956 2.537823 15 C 3.663928 4.963052 3.970579 3.053683 1.380779 16 H 4.906041 5.047528 4.256100 3.295695 1.087381 17 H 4.161506 4.774375 3.251120 3.822260 2.169451 18 H 2.671176 4.964643 2.890936 4.376770 3.382760 19 H 2.522613 5.895722 4.126568 4.897427 3.887558 20 H 2.950618 5.412028 4.330270 3.895788 3.345373 21 H 4.439188 5.305865 4.698030 3.271712 2.135954 22 H 4.266029 6.667829 5.390883 4.937103 3.148845 23 H 3.845972 6.668467 4.852841 5.357202 3.261147 11 12 13 14 15 11 C 0.000000 12 C 1.384974 0.000000 13 C 2.487683 1.514668 0.000000 14 C 2.947472 2.544497 1.558166 0.000000 15 C 2.404595 2.726077 2.545665 1.513774 0.000000 16 H 2.170310 3.379606 3.958016 3.508295 2.139891 17 H 1.086909 2.153732 3.466081 4.033933 3.375940 18 H 2.135655 1.088562 2.225991 3.517990 3.807750 19 H 3.404280 2.169426 1.096756 2.204457 3.419014 20 H 3.752202 3.176063 2.211912 1.099957 2.149094 21 H 3.387539 3.807577 3.532201 2.214018 1.089275 22 H 3.691709 3.391194 2.187248 1.098576 2.145776 23 H 2.841885 2.118206 1.098821 2.185006 3.117279 16 17 18 19 20 16 H 0.000000 17 H 2.496345 0.000000 18 H 4.276846 2.469566 0.000000 19 H 4.974759 4.302078 2.483538 0.000000 20 H 4.257546 4.811880 4.034782 2.384678 0.000000 21 H 2.453155 4.264735 4.883421 4.324579 2.548460 22 H 4.001993 4.758334 4.328926 2.767916 1.738831 23 H 4.268838 3.716135 2.654410 1.750182 3.015779 21 22 23 21 H 0.000000 22 H 2.534721 0.000000 23 H 4.056704 2.326719 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 2.584971 0.005747 0.228340 2 6 0 0.773747 0.697265 -0.895901 3 6 0 0.746850 -0.683093 -0.871623 4 1 0 2.820665 -0.021029 1.296086 5 1 0 0.470137 1.366035 -1.687760 6 1 0 0.432551 -1.319297 -1.689016 7 1 0 3.511631 0.028616 -0.371677 8 8 0 1.810132 -1.158182 -0.104446 9 8 0 1.799583 1.133888 -0.067777 10 6 0 -0.921822 0.858524 1.390091 11 6 0 -0.758252 -0.538396 1.524326 12 6 0 -0.980757 -1.326627 0.407483 13 6 0 -2.089361 -0.921966 -0.541972 14 6 0 -2.040675 0.599842 -0.873047 15 6 0 -1.236840 1.375051 0.148917 16 1 0 -0.579166 1.522777 2.179871 17 1 0 -0.253909 -0.942642 2.398164 18 1 0 -0.745100 -2.388217 0.457081 19 1 0 -2.070944 -1.525498 -1.457551 20 1 0 -1.631862 0.780366 -1.878128 21 1 0 -1.193997 2.452482 -0.005443 22 1 0 -3.062510 1.001068 -0.914764 23 1 0 -3.042389 -1.158393 -0.048770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556766 0.9967932 0.9276508 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 649.2930137311 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= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998886 0.045560 0.003415 -0.011796 Ang= 5.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489094450 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570322 -0.011549043 -0.000522718 2 6 0.002315978 0.000914193 0.000937781 3 6 -0.001592159 -0.002430319 -0.002820522 4 1 0.000150765 0.001054742 0.000180029 5 1 0.000460792 -0.000369825 -0.000175884 6 1 -0.000564808 -0.000961861 0.000782671 7 1 -0.000136144 -0.001654525 -0.000307368 8 8 0.005314972 0.007604046 0.001490500 9 8 -0.005420273 0.007280395 0.000697796 10 6 0.000037356 -0.000976492 0.000191289 11 6 0.001272142 0.000982597 -0.000255007 12 6 -0.001552248 -0.002560245 0.001657354 13 6 0.000570780 0.003653757 -0.001752284 14 6 -0.001210480 -0.002655475 -0.000097014 15 6 0.000203573 0.001866193 -0.000749940 16 1 0.000132228 -0.000138974 -0.000092310 17 1 0.000121661 0.000010275 0.000020186 18 1 0.000044029 -0.000070278 -0.000049024 19 1 0.000887167 0.000637314 -0.000547598 20 1 -0.000760483 -0.000835459 -0.000441964 21 1 0.000097982 -0.000003449 0.000718560 22 1 -0.000466212 -0.000870880 0.001395571 23 1 -0.000476940 0.001073312 -0.000260103 ------------------------------------------------------------------- Cartesian Forces: Max 0.011549043 RMS 0.002369839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007678675 RMS 0.001026315 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03832 0.00096 0.00275 0.00381 0.00509 Eigenvalues --- 0.01345 0.01447 0.01499 0.01617 0.02296 Eigenvalues --- 0.02418 0.02532 0.02835 0.03191 0.03535 Eigenvalues --- 0.03609 0.04071 0.04361 0.04645 0.05130 Eigenvalues --- 0.05175 0.05460 0.06582 0.07182 0.07460 Eigenvalues --- 0.07503 0.07955 0.08518 0.09018 0.09566 Eigenvalues --- 0.09609 0.10312 0.10656 0.10979 0.11796 Eigenvalues --- 0.11860 0.12614 0.14489 0.18309 0.18891 Eigenvalues --- 0.23216 0.25434 0.25633 0.25900 0.28517 Eigenvalues --- 0.29270 0.29877 0.30399 0.31491 0.31898 Eigenvalues --- 0.31937 0.32791 0.34010 0.35269 0.35273 Eigenvalues --- 0.35970 0.36064 0.38120 0.38792 0.39415 Eigenvalues --- 0.41430 0.41541 0.43810 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56691 -0.56040 -0.17463 0.17216 -0.15923 D17 R5 D9 D45 D51 1 0.14978 0.12104 -0.11878 0.11807 -0.11407 RFO step: Lambda0=9.523620041D-06 Lambda=-1.96448215D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04604590 RMS(Int)= 0.00126044 Iteration 2 RMS(Cart)= 0.00152635 RMS(Int)= 0.00036576 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00036575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06694 0.00007 0.00000 -0.00012 -0.00012 2.06682 R2 2.08662 -0.00003 0.00000 0.00026 0.00026 2.08688 R3 2.71612 -0.00648 0.00000 -0.03975 -0.03959 2.67653 R4 2.65722 0.00768 0.00000 0.03704 0.03713 2.69435 R5 2.60940 0.00157 0.00000 0.00826 0.00790 2.61730 R6 2.04097 -0.00028 0.00000 0.00130 0.00130 2.04227 R7 2.62445 -0.00043 0.00000 -0.00074 -0.00082 2.62364 R8 4.46931 0.00060 0.00000 -0.05409 -0.05427 4.41504 R9 2.04551 0.00004 0.00000 -0.00129 -0.00129 2.04422 R10 2.63536 0.00096 0.00000 0.00388 0.00386 2.63922 R11 4.24027 0.00022 0.00000 0.03564 0.03567 4.27594 R12 2.66991 -0.00058 0.00000 -0.00406 -0.00378 2.66613 R13 2.60929 0.00044 0.00000 0.00399 0.00421 2.61350 R14 2.05485 -0.00010 0.00000 -0.00034 -0.00034 2.05451 R15 2.61722 0.00022 0.00000 0.00018 0.00023 2.61745 R16 2.05396 0.00007 0.00000 0.00023 0.00023 2.05419 R17 2.86231 0.00157 0.00000 0.00282 0.00285 2.86515 R18 2.05708 0.00008 0.00000 0.00011 0.00011 2.05719 R19 2.94451 -0.00337 0.00000 -0.00879 -0.00886 2.93565 R20 2.07257 0.00016 0.00000 0.00105 0.00105 2.07362 R21 2.07647 0.00003 0.00000 0.00019 0.00019 2.07667 R22 2.86062 0.00153 0.00000 0.00302 0.00295 2.86357 R23 2.07862 -0.00007 0.00000 -0.00119 -0.00119 2.07742 R24 2.07601 0.00014 0.00000 0.00007 0.00007 2.07608 R25 2.05843 -0.00003 0.00000 -0.00041 -0.00041 2.05802 A1 1.92851 0.00001 0.00000 0.00069 0.00065 1.92916 A2 1.89902 0.00105 0.00000 0.02043 0.02045 1.91947 A3 1.92365 -0.00081 0.00000 -0.01791 -0.01797 1.90568 A4 1.92130 -0.00151 0.00000 -0.00394 -0.00394 1.91736 A5 1.91526 0.00143 0.00000 0.00294 0.00302 1.91827 A6 1.87532 -0.00020 0.00000 -0.00223 -0.00228 1.87304 A7 2.24774 -0.00042 0.00000 -0.01525 -0.01587 2.23187 A8 1.89461 0.00059 0.00000 0.00734 0.00758 1.90219 A9 1.83605 -0.00029 0.00000 0.01274 0.01210 1.84816 A10 2.03774 -0.00008 0.00000 -0.00219 -0.00199 2.03574 A11 1.47813 0.00031 0.00000 0.03014 0.03076 1.50889 A12 1.84878 -0.00034 0.00000 -0.02867 -0.02844 1.82034 A13 2.18944 0.00066 0.00000 0.02279 0.02263 2.21206 A14 1.91280 -0.00108 0.00000 -0.01286 -0.01285 1.89995 A15 1.88780 -0.00001 0.00000 -0.00385 -0.00444 1.88336 A16 2.02258 0.00048 0.00000 0.00205 0.00203 2.02461 A17 1.60915 -0.00041 0.00000 -0.02671 -0.02634 1.58281 A18 1.74744 0.00046 0.00000 0.01312 0.01364 1.76108 A19 1.83643 0.00242 0.00000 0.01687 0.01662 1.85306 A20 1.86075 -0.00174 0.00000 -0.01219 -0.01247 1.84828 A21 2.07337 0.00027 0.00000 0.00172 0.00144 2.07481 A22 2.09266 -0.00018 0.00000 -0.00273 -0.00258 2.09008 A23 2.09008 -0.00004 0.00000 0.00062 0.00075 2.09082 A24 2.05725 0.00012 0.00000 0.00515 0.00469 2.06194 A25 2.09189 0.00000 0.00000 -0.00063 -0.00040 2.09150 A26 2.10737 -0.00007 0.00000 -0.00393 -0.00370 2.10366 A27 1.74444 -0.00051 0.00000 -0.02369 -0.02338 1.72105 A28 1.70073 0.00002 0.00000 -0.01799 -0.01792 1.68282 A29 1.71024 0.00000 0.00000 0.00749 0.00746 1.71770 A30 2.06124 -0.00036 0.00000 0.01620 0.01509 2.07633 A31 2.07545 -0.00008 0.00000 0.00257 0.00265 2.07810 A32 2.03482 0.00069 0.00000 -0.00184 -0.00152 2.03330 A33 1.95115 0.00078 0.00000 0.01605 0.01410 1.96525 A34 1.94334 0.00017 0.00000 -0.00730 -0.00657 1.93677 A35 1.87126 0.00006 0.00000 0.00160 0.00211 1.87337 A36 1.93858 -0.00047 0.00000 -0.00243 -0.00181 1.93677 A37 1.90987 -0.00109 0.00000 -0.01111 -0.01060 1.89927 A38 1.84509 0.00051 0.00000 0.00227 0.00195 1.84703 A39 1.95336 0.00038 0.00000 0.01151 0.00949 1.96285 A40 1.94556 -0.00077 0.00000 -0.00964 -0.00907 1.93649 A41 1.91315 -0.00057 0.00000 -0.00683 -0.00621 1.90694 A42 1.91291 0.00043 0.00000 0.00410 0.00469 1.91759 A43 1.90978 0.00011 0.00000 -0.00948 -0.00875 1.90103 A44 1.82457 0.00042 0.00000 0.00992 0.00960 1.83417 A45 1.66689 -0.00067 0.00000 0.00514 0.00549 1.67239 A46 1.57722 0.00072 0.00000 0.03136 0.03093 1.60815 A47 1.75934 0.00012 0.00000 -0.00141 -0.00134 1.75800 A48 2.13700 -0.00061 0.00000 -0.01170 -0.01253 2.12447 A49 2.08108 -0.00003 0.00000 -0.00477 -0.00484 2.07624 A50 2.01723 0.00058 0.00000 0.00482 0.00503 2.02226 D1 2.32441 -0.00050 0.00000 0.00892 0.00896 2.33337 D2 -1.84308 -0.00075 0.00000 0.02029 0.02039 -1.82269 D3 0.24186 0.00000 0.00000 0.02026 0.02045 0.26231 D4 -2.35450 -0.00063 0.00000 -0.02085 -0.02079 -2.37529 D5 1.80103 -0.00106 0.00000 -0.01197 -0.01196 1.78907 D6 -0.28778 0.00006 0.00000 -0.00757 -0.00757 -0.29535 D7 0.03616 -0.00038 0.00000 -0.02433 -0.02429 0.01187 D8 2.57230 -0.00021 0.00000 -0.00511 -0.00493 2.56737 D9 -1.82163 -0.00018 0.00000 0.00227 0.00279 -1.81883 D10 -2.60813 -0.00062 0.00000 -0.00239 -0.00269 -2.61083 D11 -0.07199 -0.00045 0.00000 0.01683 0.01667 -0.05532 D12 1.81727 -0.00043 0.00000 0.02421 0.02439 1.84166 D13 1.70240 -0.00035 0.00000 0.02103 0.02068 1.72308 D14 -2.04464 -0.00018 0.00000 0.04024 0.04004 -2.00460 D15 -0.15539 -0.00015 0.00000 0.04762 0.04777 -0.10762 D16 0.22373 -0.00019 0.00000 -0.00733 -0.00737 0.21636 D17 -2.48834 -0.00026 0.00000 0.01629 0.01641 -2.47193 D18 2.18794 -0.00042 0.00000 -0.00326 -0.00393 2.18401 D19 1.12927 0.00018 0.00000 -0.04037 -0.04045 1.08882 D20 -1.01142 0.00075 0.00000 -0.03266 -0.03236 -1.04378 D21 -3.03868 -0.00002 0.00000 -0.04421 -0.04426 -3.08294 D22 -2.90585 -0.00020 0.00000 -0.04672 -0.04650 -2.95234 D23 1.23664 0.00037 0.00000 -0.03901 -0.03840 1.19824 D24 -0.79062 -0.00039 0.00000 -0.05057 -0.05031 -0.84092 D25 -0.87541 -0.00021 0.00000 -0.04186 -0.04183 -0.91725 D26 -3.01611 0.00036 0.00000 -0.03416 -0.03374 -3.04985 D27 1.23982 -0.00040 0.00000 -0.04571 -0.04565 1.19417 D28 -0.10546 -0.00016 0.00000 -0.02475 -0.02489 -0.13035 D29 2.49470 0.00013 0.00000 0.00110 0.00084 2.49555 D30 -2.08740 0.00001 0.00000 -0.02206 -0.02167 -2.10907 D31 -0.85840 0.00001 0.00000 -0.04505 -0.04497 -0.90337 D32 1.24201 -0.00050 0.00000 -0.03915 -0.03949 1.20251 D33 -2.97642 0.00023 0.00000 -0.04350 -0.04356 -3.01998 D34 -3.10225 -0.00053 0.00000 -0.05684 -0.05682 3.12412 D35 -1.00184 -0.00103 0.00000 -0.05094 -0.05134 -1.05319 D36 1.06292 -0.00031 0.00000 -0.05530 -0.05541 1.00751 D37 1.14265 -0.00099 0.00000 -0.05483 -0.05475 1.08790 D38 -3.04013 -0.00149 0.00000 -0.04893 -0.04928 -3.08941 D39 -0.97537 -0.00077 0.00000 -0.05328 -0.05334 -1.02871 D40 -0.04776 0.00004 0.00000 0.01034 0.01028 -0.03749 D41 2.84967 0.00029 0.00000 0.01243 0.01242 2.86210 D42 -2.94090 -0.00018 0.00000 0.01199 0.01192 -2.92898 D43 -0.04346 0.00007 0.00000 0.01407 0.01406 -0.02940 D44 -1.11238 -0.00053 0.00000 -0.01603 -0.01575 -1.12814 D45 0.52738 -0.00019 0.00000 0.02304 0.02263 0.55002 D46 -2.95630 -0.00026 0.00000 -0.01628 -0.01625 -2.97256 D47 1.78113 -0.00033 0.00000 -0.01816 -0.01788 1.76325 D48 -2.86229 0.00001 0.00000 0.02091 0.02051 -2.84179 D49 -0.06279 -0.00006 0.00000 -0.01841 -0.01838 -0.08117 D50 1.18288 0.00041 0.00000 -0.00598 -0.00611 1.17677 D51 -0.63316 0.00080 0.00000 0.02417 0.02446 -0.60870 D52 3.01472 0.00007 0.00000 -0.01088 -0.01083 3.00389 D53 -1.71230 0.00015 0.00000 -0.00858 -0.00876 -1.72106 D54 2.75485 0.00055 0.00000 0.02157 0.02181 2.77666 D55 0.11954 -0.00018 0.00000 -0.01348 -0.01349 0.10606 D56 -1.03077 -0.00017 0.00000 -0.05844 -0.05833 -1.08910 D57 1.14895 -0.00007 0.00000 -0.05507 -0.05508 1.09387 D58 -3.12389 0.00067 0.00000 -0.05527 -0.05499 3.10430 D59 0.81061 -0.00085 0.00000 -0.09215 -0.09228 0.71833 D60 2.99032 -0.00076 0.00000 -0.08878 -0.08902 2.90130 D61 -1.28251 -0.00002 0.00000 -0.08898 -0.08894 -1.37145 D62 -2.82558 -0.00036 0.00000 -0.05679 -0.05683 -2.88240 D63 -0.64586 -0.00026 0.00000 -0.05342 -0.05357 -0.69943 D64 1.36449 0.00048 0.00000 -0.05362 -0.05349 1.31100 D65 -0.33468 0.00060 0.00000 0.11484 0.11514 -0.21955 D66 1.81473 0.00088 0.00000 0.12151 0.12147 1.93620 D67 -2.45693 0.00060 0.00000 0.12392 0.12423 -2.33270 D68 -2.51704 0.00015 0.00000 0.11422 0.11452 -2.40252 D69 -0.36763 0.00043 0.00000 0.12089 0.12085 -0.24677 D70 1.64390 0.00015 0.00000 0.12330 0.12362 1.76751 D71 1.73563 0.00046 0.00000 0.11958 0.11954 1.85517 D72 -2.39814 0.00074 0.00000 0.12625 0.12587 -2.27227 D73 -0.38662 0.00046 0.00000 0.12866 0.12864 -0.25798 D74 1.39542 -0.00050 0.00000 -0.06368 -0.06394 1.33148 D75 -0.29343 -0.00012 0.00000 -0.08892 -0.08879 -0.38222 D76 -3.10450 0.00005 0.00000 -0.04932 -0.04936 3.12932 D77 -0.77236 -0.00010 0.00000 -0.06236 -0.06241 -0.83476 D78 -2.46120 0.00029 0.00000 -0.08759 -0.08726 -2.54846 D79 1.01091 0.00045 0.00000 -0.04800 -0.04783 0.96308 D80 -2.76358 -0.00090 0.00000 -0.07125 -0.07159 -2.83517 D81 1.83076 -0.00052 0.00000 -0.09648 -0.09644 1.73432 D82 -0.98031 -0.00035 0.00000 -0.05689 -0.05702 -1.03733 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.227138 0.001800 NO RMS Displacement 0.045924 0.001200 NO Predicted change in Energy=-1.260905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056017 -0.145420 -0.153559 2 6 0 -1.782154 0.662455 -1.160243 3 6 0 -1.826870 -0.719448 -1.241559 4 1 0 0.336307 -0.228025 0.900396 5 1 0 -2.092124 1.381346 -1.905273 6 1 0 -2.175020 -1.307410 -2.080180 7 1 0 0.956355 -0.104417 -0.791723 8 8 0 -0.749261 -1.248762 -0.528032 9 8 0 -0.725139 1.032711 -0.339757 10 6 0 -3.346143 0.638971 1.201949 11 6 0 -3.258982 -0.769158 1.192226 12 6 0 -3.566074 -1.434575 0.016896 13 6 0 -4.659816 -0.881590 -0.875695 14 6 0 -4.609016 0.666629 -0.992875 15 6 0 -3.688249 1.295065 0.033529 16 1 0 -2.926466 1.199787 2.033431 17 1 0 -2.748942 -1.285013 2.001789 18 1 0 -3.380575 -2.505269 -0.048664 19 1 0 -4.632822 -1.351513 -1.866923 20 1 0 -4.306998 0.974638 -2.004029 21 1 0 -3.601851 2.379945 -0.006747 22 1 0 -5.620857 1.073482 -0.860213 23 1 0 -5.622448 -1.172161 -0.432363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246096 0.000000 3 C 2.249114 1.385015 0.000000 4 H 1.093713 3.086595 3.083635 0.000000 5 H 3.164495 1.080720 2.219056 4.044643 0.000000 6 H 3.168535 2.209297 1.081755 4.044215 2.695714 7 H 1.104329 2.867635 2.885646 1.806379 3.569413 8 O 1.416357 2.262589 1.396616 2.064163 3.258458 9 O 1.425787 1.388369 2.257679 2.062548 2.107376 10 C 3.745313 2.833120 3.181858 3.795136 3.431984 11 C 3.631723 3.124844 2.824310 3.647478 3.947243 12 C 3.848444 2.994254 2.262730 4.179104 3.714387 13 C 4.827268 3.278106 2.861071 5.342555 3.574067 14 C 4.808993 2.831815 3.118235 5.370391 2.770927 15 C 4.016159 2.336340 3.024705 4.389569 2.512770 16 H 3.935443 3.434782 3.951978 3.737392 4.030195 17 H 3.716449 3.837415 3.418974 3.442245 4.775564 18 H 4.170138 3.718202 2.650689 4.461139 4.495873 19 H 5.135707 3.561147 2.943459 5.797631 3.731640 20 H 4.869771 2.680349 3.098761 5.607350 2.254069 21 H 4.447361 2.755290 3.779094 4.809730 2.623142 22 H 5.849102 3.872286 4.213592 6.346769 3.693086 23 H 5.777274 4.317810 3.907193 6.178544 4.599244 6 7 8 9 10 6 H 0.000000 7 H 3.593441 0.000000 8 O 2.108410 2.070793 0.000000 9 O 3.256899 2.079604 2.289355 0.000000 10 C 3.991529 4.799879 3.646940 3.066195 0.000000 11 C 3.489031 4.706060 3.080262 3.466131 1.410857 12 C 2.519708 4.782839 2.875050 3.779631 2.398398 13 C 2.793979 5.670311 3.943112 4.408340 2.890406 14 C 3.317137 5.622128 4.333880 3.955386 2.532364 15 C 3.678384 4.920562 3.927348 2.998031 1.383005 16 H 4.875705 4.975815 4.158931 3.241260 1.087201 17 H 4.122179 4.788187 3.224909 3.866582 2.167511 18 H 2.648639 5.012503 2.955066 4.433212 3.384001 19 H 2.467431 5.826680 4.109165 4.825634 3.877570 20 H 3.123920 5.507897 4.447423 3.950049 3.363660 21 H 4.464477 5.250284 4.645054 3.193964 2.134789 22 H 4.362426 6.682204 5.406997 4.923473 3.100909 23 H 3.823396 6.674568 4.874728 5.371561 3.336576 11 12 13 14 15 11 C 0.000000 12 C 1.385095 0.000000 13 C 2.500255 1.516174 0.000000 14 C 2.942574 2.553903 1.553478 0.000000 15 C 2.405798 2.732424 2.551168 1.515338 0.000000 16 H 2.166780 3.378665 3.974877 3.503392 2.142195 17 H 1.087032 2.151714 3.477658 4.029490 3.378334 18 H 2.137446 1.088620 2.226381 3.530090 3.813654 19 H 3.403670 2.166478 1.097310 2.199415 3.392390 20 H 3.788827 3.230699 2.200727 1.099326 2.153408 21 H 3.387025 3.814761 3.537226 2.218621 1.089060 22 H 3.631292 3.358840 2.178565 1.098614 2.140759 23 H 2.896147 2.121171 1.098924 2.173101 3.169445 16 17 18 19 20 16 H 0.000000 17 H 2.491334 0.000000 18 H 4.274199 2.468267 0.000000 19 H 4.963219 4.303529 2.491052 0.000000 20 H 4.272896 4.855938 4.097739 2.352858 0.000000 21 H 2.451783 4.265393 4.890402 4.294989 2.541900 22 H 3.955866 4.690570 4.299411 2.805402 1.744795 23 H 4.355984 3.767607 2.636360 1.751996 2.968045 21 22 23 21 H 0.000000 22 H 2.551791 0.000000 23 H 4.108700 2.286039 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 2.584276 -0.005710 0.216504 2 6 0 0.764321 0.699102 -0.895231 3 6 0 0.744672 -0.685731 -0.884379 4 1 0 2.833984 -0.012403 1.281309 5 1 0 0.465238 1.360687 -1.695736 6 1 0 0.431615 -1.334813 -1.691152 7 1 0 3.502648 0.008971 -0.396618 8 8 0 1.808794 -1.146231 -0.105842 9 8 0 1.789932 1.142787 -0.071317 10 6 0 -0.869562 0.805172 1.416855 11 6 0 -0.759142 -0.598612 1.504696 12 6 0 -1.019750 -1.346756 0.368540 13 6 0 -2.094985 -0.874929 -0.590643 14 6 0 -2.065991 0.662639 -0.810499 15 6 0 -1.186975 1.375171 0.197408 16 1 0 -0.484360 1.428007 2.220410 17 1 0 -0.265370 -1.049661 2.361657 18 1 0 -0.814882 -2.415855 0.380775 19 1 0 -2.030449 -1.409597 -1.546705 20 1 0 -1.738709 0.907736 -1.830956 21 1 0 -1.117148 2.456321 0.086542 22 1 0 -3.087887 1.058841 -0.734965 23 1 0 -3.065663 -1.152764 -0.156792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9571814 0.9992258 0.9280742 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 649.3571158325 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.015829 -0.003294 0.003792 Ang= -1.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490174094 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308181 0.002205448 -0.000095842 2 6 -0.000361994 -0.000486153 -0.000228242 3 6 0.000390960 0.000852298 0.000291390 4 1 -0.000027377 -0.000218148 0.000023510 5 1 -0.000089724 -0.000132756 -0.000151597 6 1 0.000183475 0.000023930 -0.000072695 7 1 -0.000017146 0.000421206 0.000028439 8 8 -0.000974339 -0.001367423 0.000213090 9 8 0.000866448 -0.001385809 -0.000109246 10 6 -0.000253354 0.000244368 0.000062522 11 6 0.000123470 -0.000173447 -0.000307394 12 6 0.000116398 0.000260724 0.000211185 13 6 -0.000264358 -0.000266383 0.000698200 14 6 0.000548379 0.000529571 -0.000351502 15 6 0.000235974 -0.000433869 0.000039901 16 1 0.000081697 -0.000004588 -0.000034193 17 1 -0.000037117 -0.000011266 -0.000003706 18 1 -0.000259335 -0.000039620 0.000025199 19 1 0.000395736 0.000146986 0.000014628 20 1 -0.000398589 0.000442595 -0.000103485 21 1 0.000126095 -0.000027559 -0.000032654 22 1 0.000028354 -0.000115853 0.000354649 23 1 -0.000105471 -0.000464252 -0.000472156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205448 RMS 0.000472696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001631505 RMS 0.000215391 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03835 0.00043 0.00275 0.00387 0.00511 Eigenvalues --- 0.01345 0.01448 0.01499 0.01617 0.02298 Eigenvalues --- 0.02422 0.02533 0.02836 0.03193 0.03543 Eigenvalues --- 0.03619 0.04076 0.04362 0.04657 0.05137 Eigenvalues --- 0.05185 0.05471 0.06585 0.07198 0.07464 Eigenvalues --- 0.07505 0.07955 0.08523 0.09055 0.09571 Eigenvalues --- 0.09680 0.10317 0.10660 0.10998 0.11805 Eigenvalues --- 0.11867 0.12628 0.14534 0.18481 0.18916 Eigenvalues --- 0.23283 0.25480 0.25773 0.25875 0.28606 Eigenvalues --- 0.29241 0.29881 0.30409 0.31501 0.31905 Eigenvalues --- 0.31961 0.32792 0.34013 0.35269 0.35274 Eigenvalues --- 0.35972 0.36065 0.38114 0.38792 0.39411 Eigenvalues --- 0.41480 0.41576 0.43830 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56618 -0.56125 -0.17359 0.17350 -0.15698 D17 R5 D45 D9 D51 1 0.15204 0.12123 0.11735 -0.11638 -0.11503 RFO step: Lambda0=1.353841032D-10 Lambda=-7.59495132D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06723222 RMS(Int)= 0.00257286 Iteration 2 RMS(Cart)= 0.00328169 RMS(Int)= 0.00063892 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00063891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06682 0.00003 0.00000 0.00012 0.00012 2.06694 R2 2.08688 -0.00001 0.00000 0.00022 0.00022 2.08710 R3 2.67653 0.00115 0.00000 0.02368 0.02408 2.70060 R4 2.69435 -0.00163 0.00000 -0.02807 -0.02762 2.66673 R5 2.61730 -0.00062 0.00000 -0.00622 -0.00693 2.61037 R6 2.04227 0.00004 0.00000 0.00049 0.00049 2.04275 R7 2.62364 -0.00016 0.00000 0.00597 0.00581 2.62945 R8 4.41504 -0.00014 0.00000 -0.02441 -0.02438 4.39066 R9 2.04422 -0.00001 0.00000 0.00026 0.00026 2.04448 R10 2.63922 -0.00007 0.00000 -0.00500 -0.00518 2.63404 R11 4.27594 -0.00007 0.00000 0.02944 0.02931 4.30525 R12 2.66613 0.00010 0.00000 0.00167 0.00190 2.66803 R13 2.61350 -0.00012 0.00000 -0.00321 -0.00305 2.61045 R14 2.05451 0.00000 0.00000 -0.00007 -0.00007 2.05444 R15 2.61745 -0.00025 0.00000 -0.00432 -0.00426 2.61319 R16 2.05419 -0.00002 0.00000 -0.00015 -0.00015 2.05404 R17 2.86515 -0.00017 0.00000 -0.00232 -0.00236 2.86280 R18 2.05719 -0.00001 0.00000 0.00057 0.00057 2.05776 R19 2.93565 0.00048 0.00000 0.00995 0.00990 2.94554 R20 2.07362 -0.00007 0.00000 0.00132 0.00132 2.07494 R21 2.07667 0.00003 0.00000 -0.00049 -0.00049 2.07618 R22 2.86357 -0.00027 0.00000 -0.00308 -0.00309 2.86049 R23 2.07742 0.00011 0.00000 -0.00086 -0.00086 2.07656 R24 2.07608 -0.00003 0.00000 0.00058 0.00058 2.07665 R25 2.05802 -0.00001 0.00000 -0.00021 -0.00021 2.05781 A1 1.92916 0.00003 0.00000 0.00040 0.00038 1.92954 A2 1.91947 -0.00024 0.00000 -0.01665 -0.01678 1.90269 A3 1.90568 0.00015 0.00000 0.01457 0.01447 1.92015 A4 1.91736 0.00035 0.00000 0.00406 0.00417 1.92154 A5 1.91827 -0.00039 0.00000 -0.00337 -0.00328 1.91499 A6 1.87304 0.00010 0.00000 0.00104 0.00107 1.87411 A7 2.23187 -0.00001 0.00000 -0.00277 -0.00323 2.22865 A8 1.90219 -0.00002 0.00000 -0.00258 -0.00246 1.89973 A9 1.84816 0.00007 0.00000 0.01347 0.01174 1.85990 A10 2.03574 0.00003 0.00000 -0.00091 -0.00065 2.03509 A11 1.50889 0.00011 0.00000 0.02524 0.02596 1.53485 A12 1.82034 -0.00020 0.00000 -0.03087 -0.02989 1.79045 A13 2.21206 -0.00013 0.00000 -0.00321 -0.00338 2.20868 A14 1.89995 0.00020 0.00000 0.00552 0.00554 1.90549 A15 1.88336 0.00006 0.00000 -0.00450 -0.00629 1.87707 A16 2.02461 -0.00003 0.00000 0.00578 0.00592 2.03054 A17 1.58281 0.00008 0.00000 -0.01872 -0.01813 1.56468 A18 1.76108 -0.00025 0.00000 0.01173 0.01270 1.77378 A19 1.85306 -0.00060 0.00000 -0.01164 -0.01227 1.84078 A20 1.84828 0.00031 0.00000 0.00609 0.00547 1.85375 A21 2.07481 -0.00006 0.00000 -0.00323 -0.00399 2.07081 A22 2.09008 0.00002 0.00000 -0.00004 0.00032 2.09040 A23 2.09082 0.00003 0.00000 0.00377 0.00415 2.09498 A24 2.06194 0.00001 0.00000 0.00519 0.00431 2.06625 A25 2.09150 0.00001 0.00000 -0.00136 -0.00093 2.09057 A26 2.10366 -0.00002 0.00000 -0.00538 -0.00498 2.09868 A27 1.72105 -0.00006 0.00000 -0.01272 -0.01239 1.70866 A28 1.68282 0.00000 0.00000 -0.02147 -0.02211 1.66070 A29 1.71770 0.00005 0.00000 0.01463 0.01500 1.73270 A30 2.07633 0.00010 0.00000 0.02249 0.02151 2.09784 A31 2.07810 0.00001 0.00000 -0.00234 -0.00222 2.07588 A32 2.03330 -0.00011 0.00000 -0.01112 -0.01039 2.02291 A33 1.96525 -0.00007 0.00000 0.00641 0.00287 1.96813 A34 1.93677 -0.00003 0.00000 -0.01372 -0.01257 1.92420 A35 1.87337 -0.00001 0.00000 0.00932 0.01021 1.88357 A36 1.93677 -0.00003 0.00000 -0.00424 -0.00335 1.93341 A37 1.89927 0.00023 0.00000 0.01026 0.01132 1.91058 A38 1.84703 -0.00008 0.00000 -0.00784 -0.00832 1.83871 A39 1.96285 -0.00011 0.00000 0.00810 0.00473 1.96759 A40 1.93649 0.00024 0.00000 0.00577 0.00656 1.94305 A41 1.90694 -0.00001 0.00000 -0.00488 -0.00370 1.90325 A42 1.91759 -0.00006 0.00000 0.00160 0.00262 1.92021 A43 1.90103 0.00001 0.00000 -0.01213 -0.01114 1.88989 A44 1.83417 -0.00007 0.00000 0.00056 0.00005 1.83422 A45 1.67239 0.00000 0.00000 0.01556 0.01572 1.68811 A46 1.60815 -0.00004 0.00000 0.01897 0.01835 1.62650 A47 1.75800 0.00004 0.00000 -0.01724 -0.01679 1.74121 A48 2.12447 0.00014 0.00000 -0.00739 -0.00852 2.11595 A49 2.07624 -0.00002 0.00000 0.00178 0.00194 2.07818 A50 2.02226 -0.00012 0.00000 -0.00116 -0.00036 2.02190 D1 2.33337 0.00011 0.00000 0.03249 0.03252 2.36589 D2 -1.82269 0.00022 0.00000 0.02479 0.02484 -1.79785 D3 0.26231 0.00001 0.00000 0.02362 0.02387 0.28619 D4 -2.37529 0.00011 0.00000 0.01149 0.01141 -2.36387 D5 1.78907 0.00022 0.00000 0.00384 0.00375 1.79282 D6 -0.29535 -0.00004 0.00000 0.00024 -0.00006 -0.29541 D7 0.01187 0.00002 0.00000 0.01185 0.01191 0.02378 D8 2.56737 0.00010 0.00000 0.02893 0.02924 2.59661 D9 -1.81883 -0.00006 0.00000 0.04284 0.04342 -1.77542 D10 -2.61083 0.00001 0.00000 0.02536 0.02523 -2.58559 D11 -0.05532 0.00009 0.00000 0.04244 0.04256 -0.01276 D12 1.84166 -0.00007 0.00000 0.05634 0.05674 1.89840 D13 1.72308 0.00022 0.00000 0.05539 0.05496 1.77804 D14 -2.00460 0.00029 0.00000 0.07247 0.07229 -1.93231 D15 -0.10762 0.00013 0.00000 0.08637 0.08647 -0.02116 D16 0.21636 0.00005 0.00000 -0.02443 -0.02424 0.19212 D17 -2.47193 0.00006 0.00000 -0.01208 -0.01179 -2.48373 D18 2.18401 0.00003 0.00000 -0.02500 -0.02603 2.15798 D19 1.08882 -0.00010 0.00000 -0.07423 -0.07439 1.01444 D20 -1.04378 -0.00024 0.00000 -0.07117 -0.07061 -1.11439 D21 -3.08294 -0.00012 0.00000 -0.07199 -0.07198 3.12826 D22 -2.95234 -0.00007 0.00000 -0.06722 -0.06713 -3.01948 D23 1.19824 -0.00021 0.00000 -0.06417 -0.06336 1.13488 D24 -0.84092 -0.00008 0.00000 -0.06498 -0.06473 -0.90566 D25 -0.91725 -0.00003 0.00000 -0.06355 -0.06346 -0.98071 D26 -3.04985 -0.00017 0.00000 -0.06050 -0.05968 -3.10954 D27 1.19417 -0.00004 0.00000 -0.06131 -0.06106 1.13312 D28 -0.13035 0.00003 0.00000 -0.03848 -0.03866 -0.16901 D29 2.49555 0.00004 0.00000 -0.02686 -0.02682 2.46873 D30 -2.10907 0.00000 0.00000 -0.04077 -0.03951 -2.14859 D31 -0.90337 -0.00015 0.00000 -0.07593 -0.07584 -0.97921 D32 1.20251 -0.00006 0.00000 -0.06067 -0.06130 1.14121 D33 -3.01998 -0.00016 0.00000 -0.07401 -0.07413 -3.09411 D34 3.12412 -0.00005 0.00000 -0.06318 -0.06305 3.06107 D35 -1.05319 0.00004 0.00000 -0.04792 -0.04851 -1.10169 D36 1.00751 -0.00006 0.00000 -0.06127 -0.06134 0.94617 D37 1.08790 -0.00001 0.00000 -0.06625 -0.06637 1.02153 D38 -3.08941 0.00008 0.00000 -0.05099 -0.05183 -3.14123 D39 -1.02871 -0.00002 0.00000 -0.06433 -0.06465 -1.09337 D40 -0.03749 0.00002 0.00000 0.03481 0.03490 -0.00258 D41 2.86210 0.00000 0.00000 0.02698 0.02701 2.88910 D42 -2.92898 0.00006 0.00000 0.03207 0.03217 -2.89681 D43 -0.02940 0.00004 0.00000 0.02425 0.02428 -0.00512 D44 -1.12814 0.00004 0.00000 -0.01607 -0.01549 -1.14362 D45 0.55002 0.00002 0.00000 0.01505 0.01462 0.56464 D46 -2.97256 -0.00001 0.00000 -0.00572 -0.00581 -2.97837 D47 1.76325 0.00000 0.00000 -0.01389 -0.01331 1.74993 D48 -2.84179 -0.00002 0.00000 0.01723 0.01680 -2.82499 D49 -0.08117 -0.00005 0.00000 -0.00354 -0.00363 -0.08481 D50 1.17677 -0.00004 0.00000 -0.01516 -0.01583 1.16094 D51 -0.60870 -0.00003 0.00000 0.01151 0.01214 -0.59656 D52 3.00389 -0.00001 0.00000 -0.00638 -0.00635 2.99754 D53 -1.72106 -0.00002 0.00000 -0.00787 -0.00848 -1.72955 D54 2.77666 -0.00001 0.00000 0.01880 0.01948 2.79614 D55 0.10606 0.00001 0.00000 0.00091 0.00099 0.10705 D56 -1.08910 0.00002 0.00000 -0.09129 -0.09050 -1.17960 D57 1.09387 -0.00010 0.00000 -0.10270 -0.10244 0.99143 D58 3.10430 -0.00022 0.00000 -0.11395 -0.11320 2.99110 D59 0.71833 -0.00002 0.00000 -0.11338 -0.11340 0.60493 D60 2.90130 -0.00014 0.00000 -0.12479 -0.12534 2.77597 D61 -1.37145 -0.00026 0.00000 -0.13603 -0.13610 -1.50755 D62 -2.88240 -0.00001 0.00000 -0.09391 -0.09362 -2.97602 D63 -0.69943 -0.00013 0.00000 -0.10532 -0.10556 -0.80499 D64 1.31100 -0.00025 0.00000 -0.11657 -0.11632 1.19468 D65 -0.21955 0.00005 0.00000 0.15058 0.15058 -0.06897 D66 1.93620 0.00007 0.00000 0.16293 0.16253 2.09873 D67 -2.33270 0.00011 0.00000 0.16401 0.16412 -2.16858 D68 -2.40252 0.00017 0.00000 0.16716 0.16758 -2.23494 D69 -0.24677 0.00019 0.00000 0.17951 0.17953 -0.06725 D70 1.76751 0.00023 0.00000 0.18059 0.18112 1.94864 D71 1.85517 0.00015 0.00000 0.17299 0.17288 2.02806 D72 -2.27227 0.00017 0.00000 0.18534 0.18483 -2.08743 D73 -0.25798 0.00021 0.00000 0.18641 0.18643 -0.07155 D74 1.33148 -0.00004 0.00000 -0.08372 -0.08435 1.24713 D75 -0.38222 -0.00004 0.00000 -0.11313 -0.11320 -0.49542 D76 3.12932 -0.00003 0.00000 -0.09362 -0.09394 3.03538 D77 -0.83476 -0.00023 0.00000 -0.09819 -0.09831 -0.93308 D78 -2.54846 -0.00022 0.00000 -0.12760 -0.12717 -2.67563 D79 0.96308 -0.00022 0.00000 -0.10809 -0.10790 0.85517 D80 -2.83517 -0.00012 0.00000 -0.09300 -0.09362 -2.92879 D81 1.73432 -0.00011 0.00000 -0.12241 -0.12248 1.61184 D82 -1.03733 -0.00011 0.00000 -0.10290 -0.10322 -1.14055 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.294853 0.001800 NO RMS Displacement 0.067068 0.001200 NO Predicted change in Energy=-6.104564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052832 -0.091107 -0.150771 2 6 0 -1.797427 0.618280 -1.198277 3 6 0 -1.811720 -0.762954 -1.209006 4 1 0 0.338799 -0.115710 0.904675 5 1 0 -2.124749 1.288727 -1.980503 6 1 0 -2.138803 -1.397574 -2.021878 7 1 0 0.949607 -0.080559 -0.795350 8 8 0 -0.748436 -1.237803 -0.442960 9 8 0 -0.734409 1.050697 -0.411431 10 6 0 -3.312400 0.629380 1.202276 11 6 0 -3.287913 -0.782261 1.197040 12 6 0 -3.604170 -1.440944 0.023000 13 6 0 -4.641958 -0.864697 -0.918242 14 6 0 -4.628322 0.693634 -0.950014 15 6 0 -3.647375 1.290291 0.036415 16 1 0 -2.854965 1.174165 2.024397 17 1 0 -2.807696 -1.316910 2.012520 18 1 0 -3.457794 -2.518555 -0.032464 19 1 0 -4.509581 -1.276022 -1.927654 20 1 0 -4.421569 1.070979 -1.961140 21 1 0 -3.520798 2.370660 -0.014438 22 1 0 -5.632828 1.066142 -0.705420 23 1 0 -5.629451 -1.215590 -0.588392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241419 0.000000 3 C 2.246729 1.381350 0.000000 4 H 1.093777 3.086197 3.084040 0.000000 5 H 3.161285 1.080979 2.214179 4.045462 0.000000 6 H 3.164042 2.204205 1.081890 4.043067 2.686656 7 H 1.104444 2.863027 2.874317 1.806766 3.568080 8 O 1.429097 2.261843 1.393872 2.063321 3.262151 9 O 1.411172 1.391445 2.255228 2.060197 2.109903 10 C 3.697923 2.838648 3.163054 3.738313 3.460540 11 C 3.668088 3.149700 2.822866 3.699028 3.967206 12 C 3.902041 2.999374 2.278242 4.252129 3.695107 13 C 4.819597 3.220093 2.846953 5.356487 3.478790 14 C 4.813296 2.842759 3.181504 5.363506 2.771989 15 C 3.954091 2.323440 3.022667 4.315125 2.527123 16 H 3.845459 3.437008 3.910969 3.621835 4.072538 17 H 3.790125 3.882631 3.417172 3.545509 4.816637 18 H 4.269778 3.735730 2.678796 4.589773 4.479650 19 H 5.037554 3.387646 2.838687 5.733689 3.502592 20 H 4.964690 2.770021 3.277244 5.681745 2.307200 21 H 4.341626 2.728061 3.763970 4.682232 2.642904 22 H 5.828687 3.892787 4.266152 6.296786 3.739252 23 H 5.808986 4.291788 3.894240 6.249719 4.526866 6 7 8 9 10 6 H 0.000000 7 H 3.574517 0.000000 8 O 2.109888 2.084884 0.000000 9 O 3.249598 2.064714 2.288760 0.000000 10 C 3.985102 4.760171 3.573106 3.070439 0.000000 11 C 3.472822 4.734826 3.057133 3.530906 1.411863 12 C 2.516089 4.822575 2.900621 3.825249 2.400430 13 C 2.787069 5.647617 3.940129 4.381157 2.914891 14 C 3.423411 5.633523 4.363607 3.947167 2.523516 15 C 3.706342 4.868604 3.876197 2.956915 1.381392 16 H 4.847583 4.898987 4.042636 3.231913 1.087161 17 H 4.090267 4.850775 3.205650 3.972357 2.167779 18 H 2.637064 5.094213 3.024806 4.505552 3.384556 19 H 2.375761 5.702102 4.043759 4.686627 3.854900 20 H 3.362805 5.615571 4.596439 3.999645 3.381193 21 H 4.487684 5.157792 4.570626 3.108677 2.134450 22 H 4.473384 6.682175 5.406878 4.907258 3.035531 23 H 3.777912 6.679455 4.883231 5.397111 3.461088 11 12 13 14 15 11 C 0.000000 12 C 1.382842 0.000000 13 C 2.512897 1.514926 0.000000 14 C 2.929983 2.559701 1.558715 0.000000 15 C 2.402443 2.731610 2.558230 1.513704 0.000000 16 H 2.167848 3.377232 4.001178 3.496116 2.143238 17 H 1.086952 2.146612 3.486887 4.016662 3.377506 18 H 2.134305 1.088920 2.218579 3.539801 3.814183 19 H 3.391162 2.156853 1.098009 2.202140 3.344686 20 H 3.833246 3.303742 2.209763 1.098868 2.153532 21 H 3.385679 3.812699 3.541383 2.216828 1.088947 22 H 3.540420 3.306286 2.180655 1.098918 2.131334 23 H 2.976296 2.127521 1.098667 2.185901 3.255525 16 17 18 19 20 16 H 0.000000 17 H 2.491551 0.000000 18 H 4.269691 2.459377 0.000000 19 H 4.935572 4.292208 2.498377 0.000000 20 H 4.283620 4.908826 4.187291 2.348889 0.000000 21 H 2.455969 4.267932 4.889654 4.235135 2.508028 22 H 3.896164 4.587755 4.246610 2.870761 1.744708 23 H 4.498373 3.838920 2.592849 1.746821 2.927766 21 22 23 21 H 0.000000 22 H 2.576799 0.000000 23 H 4.199646 2.284733 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 2.581295 0.009148 0.212140 2 6 0 0.757473 0.691525 -0.897812 3 6 0 0.751691 -0.689782 -0.888695 4 1 0 2.837196 0.001650 1.275534 5 1 0 0.448611 1.348481 -1.698767 6 1 0 0.451689 -1.338172 -1.701146 7 1 0 3.496003 0.016055 -0.406777 8 8 0 1.795503 -1.146725 -0.085863 9 8 0 1.795041 1.142034 -0.087495 10 6 0 -0.825362 0.727768 1.458296 11 6 0 -0.792356 -0.683617 1.474449 12 6 0 -1.071098 -1.361230 0.301676 13 6 0 -2.085032 -0.805277 -0.677025 14 6 0 -2.079747 0.752486 -0.731234 15 6 0 -1.130880 1.369584 0.273824 16 1 0 -0.394793 1.287296 2.285011 17 1 0 -0.332418 -1.203339 2.310996 18 1 0 -0.916806 -2.438579 0.266196 19 1 0 -1.921491 -1.230328 -1.676129 20 1 0 -1.846494 1.116453 -1.741497 21 1 0 -1.009320 2.449885 0.210759 22 1 0 -3.093011 1.122109 -0.520772 23 1 0 -3.079427 -1.157620 -0.370264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531778 1.0009663 0.9293114 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 649.4339976663 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 -0.022226 -0.000491 0.005289 Ang= -2.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490434434 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000851909 -0.006337233 0.000497940 2 6 0.000449215 0.000965682 0.000558990 3 6 -0.000415456 -0.002243943 -0.000887808 4 1 0.000123077 0.000636402 -0.000050219 5 1 0.000165825 -0.000025010 -0.000017595 6 1 -0.000323327 -0.000344306 0.000308257 7 1 0.000018391 -0.001144399 -0.000067723 8 8 0.002346020 0.004095047 -0.000351956 9 8 -0.002712030 0.004406187 0.000133382 10 6 -0.000043233 -0.000450772 0.000240217 11 6 0.000236551 0.000399078 0.000428977 12 6 -0.000978656 -0.000550042 0.000064086 13 6 0.000766774 0.000571488 -0.001098856 14 6 -0.001100763 -0.000492939 0.000572696 15 6 0.000344200 0.000591900 -0.000703445 16 1 -0.000063177 -0.000012960 0.000025813 17 1 0.000074133 0.000006912 0.000015645 18 1 0.000200584 0.000008822 -0.000079094 19 1 0.000089000 -0.000090977 -0.000084409 20 1 0.000005328 -0.000579176 0.000034821 21 1 -0.000010591 0.000046425 0.000161228 22 1 0.000047532 0.000060079 0.000146670 23 1 -0.000071306 0.000483736 0.000152383 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337233 RMS 0.001247463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004629262 RMS 0.000544411 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03839 0.00070 0.00159 0.00326 0.00511 Eigenvalues --- 0.01345 0.01444 0.01497 0.01616 0.02297 Eigenvalues --- 0.02426 0.02538 0.02830 0.03192 0.03538 Eigenvalues --- 0.03623 0.04079 0.04362 0.04668 0.05136 Eigenvalues --- 0.05190 0.05462 0.06534 0.07207 0.07464 Eigenvalues --- 0.07505 0.07953 0.08517 0.09074 0.09565 Eigenvalues --- 0.09728 0.10305 0.10657 0.11014 0.11807 Eigenvalues --- 0.11867 0.12638 0.14564 0.18601 0.18890 Eigenvalues --- 0.23387 0.25480 0.25839 0.25881 0.28648 Eigenvalues --- 0.29211 0.29884 0.30413 0.31509 0.31907 Eigenvalues --- 0.31943 0.32786 0.34013 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38094 0.38792 0.39400 Eigenvalues --- 0.41526 0.41593 0.43843 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56387 0.56349 0.17389 -0.17343 0.15530 D17 R5 D45 D51 D9 1 -0.15196 -0.12113 -0.11676 0.11606 0.11367 RFO step: Lambda0=8.031729337D-08 Lambda=-3.54533659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02032418 RMS(Int)= 0.00024680 Iteration 2 RMS(Cart)= 0.00030302 RMS(Int)= 0.00007617 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06694 -0.00003 0.00000 -0.00039 -0.00039 2.06655 R2 2.08710 0.00004 0.00000 0.00015 0.00015 2.08725 R3 2.70060 -0.00331 0.00000 -0.02278 -0.02275 2.67785 R4 2.66673 0.00463 0.00000 0.02601 0.02603 2.69276 R5 2.61037 0.00141 0.00000 0.00395 0.00389 2.61426 R6 2.04275 -0.00005 0.00000 0.00049 0.00049 2.04325 R7 2.62945 0.00036 0.00000 0.00025 0.00024 2.62969 R8 4.39066 0.00009 0.00000 -0.01626 -0.01627 4.37439 R9 2.04448 0.00007 0.00000 -0.00045 -0.00045 2.04402 R10 2.63404 0.00002 0.00000 -0.00011 -0.00012 2.63392 R11 4.30525 0.00019 0.00000 0.01909 0.01908 4.32434 R12 2.66803 -0.00016 0.00000 -0.00067 -0.00062 2.66741 R13 2.61045 0.00036 0.00000 0.00149 0.00151 2.61196 R14 2.05444 -0.00001 0.00000 -0.00005 -0.00005 2.05439 R15 2.61319 0.00055 0.00000 0.00058 0.00060 2.61379 R16 2.05404 0.00004 0.00000 0.00014 0.00014 2.05418 R17 2.86280 0.00021 0.00000 -0.00051 -0.00052 2.86228 R18 2.05776 0.00002 0.00000 0.00016 0.00016 2.05792 R19 2.94554 -0.00059 0.00000 -0.00056 -0.00057 2.94497 R20 2.07494 0.00012 0.00000 0.00052 0.00052 2.07545 R21 2.07618 -0.00004 0.00000 0.00000 0.00000 2.07618 R22 2.86049 0.00044 0.00000 0.00084 0.00084 2.86133 R23 2.07656 -0.00023 0.00000 -0.00100 -0.00100 2.07556 R24 2.07665 0.00001 0.00000 -0.00033 -0.00033 2.07632 R25 2.05781 0.00004 0.00000 -0.00006 -0.00006 2.05775 A1 1.92954 -0.00006 0.00000 0.00058 0.00057 1.93011 A2 1.90269 0.00068 0.00000 0.01373 0.01374 1.91643 A3 1.92015 -0.00048 0.00000 -0.01204 -0.01205 1.90810 A4 1.92154 -0.00100 0.00000 -0.00423 -0.00422 1.91731 A5 1.91499 0.00105 0.00000 0.00344 0.00347 1.91846 A6 1.87411 -0.00021 0.00000 -0.00155 -0.00157 1.87253 A7 2.22865 -0.00013 0.00000 -0.00658 -0.00662 2.22203 A8 1.89973 0.00018 0.00000 0.00524 0.00528 1.90502 A9 1.85990 -0.00009 0.00000 0.00278 0.00266 1.86256 A10 2.03509 -0.00007 0.00000 -0.00006 -0.00004 2.03505 A11 1.53485 -0.00003 0.00000 0.00617 0.00624 1.54109 A12 1.79045 0.00013 0.00000 -0.00796 -0.00791 1.78254 A13 2.20868 0.00039 0.00000 0.01000 0.00994 2.21862 A14 1.90549 -0.00051 0.00000 -0.00681 -0.00678 1.89871 A15 1.87707 -0.00015 0.00000 -0.00311 -0.00323 1.87384 A16 2.03054 0.00011 0.00000 0.00039 0.00042 2.03095 A17 1.56468 -0.00023 0.00000 -0.01296 -0.01285 1.55183 A18 1.77378 0.00052 0.00000 0.01193 0.01203 1.78581 A19 1.84078 0.00160 0.00000 0.00980 0.00973 1.85051 A20 1.85375 -0.00107 0.00000 -0.00972 -0.00977 1.84398 A21 2.07081 0.00006 0.00000 -0.00039 -0.00047 2.07034 A22 2.09040 -0.00003 0.00000 -0.00041 -0.00037 2.09003 A23 2.09498 -0.00002 0.00000 0.00098 0.00102 2.09600 A24 2.06625 0.00003 0.00000 0.00100 0.00092 2.06718 A25 2.09057 -0.00003 0.00000 -0.00003 0.00001 2.09058 A26 2.09868 0.00001 0.00000 -0.00144 -0.00140 2.09728 A27 1.70866 0.00007 0.00000 -0.00517 -0.00510 1.70356 A28 1.66070 -0.00006 0.00000 -0.01124 -0.01126 1.64944 A29 1.73270 -0.00011 0.00000 0.00199 0.00200 1.73470 A30 2.09784 -0.00011 0.00000 0.00679 0.00660 2.10444 A31 2.07588 -0.00003 0.00000 0.00022 0.00022 2.07610 A32 2.02291 0.00019 0.00000 -0.00063 -0.00056 2.02235 A33 1.96813 0.00013 0.00000 0.00135 0.00091 1.96904 A34 1.92420 0.00002 0.00000 -0.00180 -0.00165 1.92255 A35 1.88357 0.00002 0.00000 0.00156 0.00168 1.88526 A36 1.93341 0.00012 0.00000 0.00281 0.00293 1.93635 A37 1.91058 -0.00042 0.00000 -0.00379 -0.00365 1.90693 A38 1.83871 0.00013 0.00000 -0.00033 -0.00039 1.83832 A39 1.96759 0.00019 0.00000 0.00139 0.00096 1.96855 A40 1.94305 -0.00044 0.00000 -0.00599 -0.00586 1.93719 A41 1.90325 0.00007 0.00000 0.00290 0.00303 1.90628 A42 1.92021 0.00012 0.00000 0.00174 0.00187 1.92208 A43 1.88989 -0.00007 0.00000 -0.00277 -0.00264 1.88725 A44 1.83422 0.00013 0.00000 0.00292 0.00286 1.83708 A45 1.68811 0.00006 0.00000 0.00611 0.00619 1.69429 A46 1.62650 0.00010 0.00000 0.01088 0.01082 1.63732 A47 1.74121 -0.00006 0.00000 -0.00324 -0.00323 1.73798 A48 2.11595 -0.00027 0.00000 -0.00669 -0.00687 2.10908 A49 2.07818 0.00003 0.00000 -0.00088 -0.00087 2.07731 A50 2.02190 0.00020 0.00000 0.00212 0.00219 2.02409 D1 2.36589 -0.00023 0.00000 0.00421 0.00421 2.37011 D2 -1.79785 -0.00049 0.00000 0.01105 0.01108 -1.78677 D3 0.28619 0.00008 0.00000 0.01189 0.01194 0.29812 D4 -2.36387 -0.00035 0.00000 -0.01471 -0.01470 -2.37857 D5 1.79282 -0.00066 0.00000 -0.00988 -0.00987 1.78294 D6 -0.29541 0.00008 0.00000 -0.00582 -0.00581 -0.30122 D7 0.02378 -0.00018 0.00000 -0.00175 -0.00177 0.02201 D8 2.59661 -0.00022 0.00000 0.00410 0.00409 2.60071 D9 -1.77542 0.00007 0.00000 0.01324 0.01331 -1.76211 D10 -2.58559 -0.00016 0.00000 0.00043 0.00036 -2.58524 D11 -0.01276 -0.00020 0.00000 0.00627 0.00622 -0.00654 D12 1.89840 0.00009 0.00000 0.01542 0.01543 1.91383 D13 1.77804 -0.00035 0.00000 0.00592 0.00583 1.78387 D14 -1.93231 -0.00039 0.00000 0.01177 0.01170 -1.92062 D15 -0.02116 -0.00010 0.00000 0.02092 0.02091 -0.00025 D16 0.19212 -0.00016 0.00000 -0.00152 -0.00153 0.19059 D17 -2.48373 -0.00012 0.00000 0.00288 0.00285 -2.48088 D18 2.15798 -0.00014 0.00000 -0.00007 -0.00020 2.15778 D19 1.01444 0.00007 0.00000 -0.01839 -0.01838 0.99606 D20 -1.11439 0.00032 0.00000 -0.01433 -0.01425 -1.12864 D21 3.12826 0.00010 0.00000 -0.01842 -0.01840 3.10986 D22 -3.01948 -0.00009 0.00000 -0.02265 -0.02266 -3.04213 D23 1.13488 0.00016 0.00000 -0.01859 -0.01852 1.11635 D24 -0.90566 -0.00006 0.00000 -0.02268 -0.02267 -0.92833 D25 -0.98071 -0.00015 0.00000 -0.02186 -0.02185 -1.00256 D26 -3.10954 0.00009 0.00000 -0.01780 -0.01772 -3.12726 D27 1.13312 -0.00012 0.00000 -0.02190 -0.02187 1.11124 D28 -0.16901 -0.00019 0.00000 -0.01261 -0.01266 -0.18166 D29 2.46873 -0.00010 0.00000 -0.00359 -0.00367 2.46505 D30 -2.14859 -0.00007 0.00000 -0.01215 -0.01207 -2.16065 D31 -0.97921 0.00015 0.00000 -0.01791 -0.01790 -0.99711 D32 1.14121 0.00003 0.00000 -0.01437 -0.01445 1.12676 D33 -3.09411 0.00020 0.00000 -0.01724 -0.01725 -3.11135 D34 3.06107 -0.00014 0.00000 -0.02275 -0.02277 3.03830 D35 -1.10169 -0.00026 0.00000 -0.01920 -0.01932 -1.12102 D36 0.94617 -0.00009 0.00000 -0.02208 -0.02212 0.92405 D37 1.02153 -0.00025 0.00000 -0.02136 -0.02135 1.00018 D38 -3.14123 -0.00037 0.00000 -0.01782 -0.01790 3.12405 D39 -1.09337 -0.00020 0.00000 -0.02069 -0.02069 -1.11406 D40 -0.00258 -0.00003 0.00000 0.00691 0.00691 0.00433 D41 2.88910 0.00001 0.00000 0.00464 0.00465 2.89376 D42 -2.89681 -0.00008 0.00000 0.00598 0.00597 -2.89084 D43 -0.00512 -0.00003 0.00000 0.00371 0.00371 -0.00141 D44 -1.14362 -0.00009 0.00000 -0.00609 -0.00604 -1.14967 D45 0.56464 0.00002 0.00000 0.00931 0.00922 0.57386 D46 -2.97837 -0.00005 0.00000 -0.00575 -0.00576 -2.98413 D47 1.74993 -0.00004 0.00000 -0.00535 -0.00530 1.74464 D48 -2.82499 0.00006 0.00000 0.01004 0.00996 -2.81502 D49 -0.08481 -0.00001 0.00000 -0.00501 -0.00502 -0.08983 D50 1.16094 0.00008 0.00000 -0.00588 -0.00591 1.15503 D51 -0.59656 0.00014 0.00000 0.00891 0.00898 -0.58758 D52 2.99754 -0.00001 0.00000 -0.00663 -0.00661 2.99093 D53 -1.72955 0.00004 0.00000 -0.00381 -0.00386 -1.73341 D54 2.79614 0.00010 0.00000 0.01098 0.01104 2.80718 D55 0.10705 -0.00006 0.00000 -0.00456 -0.00455 0.10250 D56 -1.17960 -0.00028 0.00000 -0.03076 -0.03071 -1.21031 D57 0.99143 -0.00002 0.00000 -0.02746 -0.02745 0.96398 D58 2.99110 0.00015 0.00000 -0.02792 -0.02785 2.96324 D59 0.60493 -0.00026 0.00000 -0.04227 -0.04228 0.56265 D60 2.77597 0.00000 0.00000 -0.03897 -0.03903 2.73694 D61 -1.50755 0.00018 0.00000 -0.03944 -0.03943 -1.54698 D62 -2.97602 -0.00017 0.00000 -0.02705 -0.02703 -3.00305 D63 -0.80499 0.00009 0.00000 -0.02375 -0.02377 -0.82876 D64 1.19468 0.00027 0.00000 -0.02421 -0.02417 1.17051 D65 -0.06897 0.00027 0.00000 0.05486 0.05488 -0.01409 D66 2.09873 0.00024 0.00000 0.05359 0.05356 2.15228 D67 -2.16858 0.00019 0.00000 0.05546 0.05550 -2.11308 D68 -2.23494 0.00007 0.00000 0.05407 0.05412 -2.18082 D69 -0.06725 0.00004 0.00000 0.05280 0.05280 -0.01444 D70 1.94864 -0.00001 0.00000 0.05468 0.05474 2.00338 D71 2.02806 0.00009 0.00000 0.05510 0.05508 2.08313 D72 -2.08743 0.00006 0.00000 0.05383 0.05376 -2.03367 D73 -0.07155 0.00001 0.00000 0.05570 0.05570 -0.01585 D74 1.24713 -0.00010 0.00000 -0.02947 -0.02952 1.21761 D75 -0.49542 -0.00019 0.00000 -0.04240 -0.04238 -0.53780 D76 3.03538 -0.00009 0.00000 -0.02723 -0.02724 3.00813 D77 -0.93308 0.00023 0.00000 -0.02397 -0.02397 -0.95705 D78 -2.67563 0.00014 0.00000 -0.03690 -0.03683 -2.71246 D79 0.85517 0.00024 0.00000 -0.02173 -0.02170 0.83347 D80 -2.92879 0.00005 0.00000 -0.02684 -0.02691 -2.95570 D81 1.61184 -0.00004 0.00000 -0.03977 -0.03977 1.57207 D82 -1.14055 0.00007 0.00000 -0.02460 -0.02463 -1.16518 Item Value Threshold Converged? Maximum Force 0.004629 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.097012 0.001800 NO RMS Displacement 0.020320 0.001200 NO Predicted change in Energy=-1.876398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058146 -0.084618 -0.154213 2 6 0 -1.800500 0.610204 -1.202828 3 6 0 -1.806693 -0.773183 -1.198043 4 1 0 0.354711 -0.078913 0.898361 5 1 0 -2.134393 1.264377 -1.996334 6 1 0 -2.129900 -1.427231 -1.996621 7 1 0 0.948058 -0.088213 -0.808442 8 8 0 -0.740506 -1.224180 -0.421802 9 8 0 -0.739352 1.064628 -0.425694 10 6 0 -3.307391 0.625943 1.202618 11 6 0 -3.301661 -0.785576 1.200402 12 6 0 -3.619958 -1.443753 0.026256 13 6 0 -4.634807 -0.858929 -0.934076 14 6 0 -4.635738 0.699479 -0.937248 15 6 0 -3.635334 1.288553 0.034775 16 1 0 -2.842388 1.166002 2.023576 17 1 0 -2.831315 -1.324874 2.018667 18 1 0 -3.481544 -2.522587 -0.027515 19 1 0 -4.469713 -1.253487 -1.945655 20 1 0 -4.456558 1.091005 -1.947666 21 1 0 -3.499410 2.367743 -0.016312 22 1 0 -5.635536 1.061181 -0.660096 23 1 0 -5.629346 -1.221305 -0.639728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244312 0.000000 3 C 2.245290 1.383409 0.000000 4 H 1.093571 3.087849 3.090079 0.000000 5 H 3.165505 1.081239 2.212759 4.047138 0.000000 6 H 3.159845 2.211279 1.081650 4.046254 2.691612 7 H 1.104523 2.863197 2.865245 1.807020 3.569606 8 O 1.417056 2.257997 1.393809 2.062515 3.258064 9 O 1.424946 1.391573 2.261259 2.063440 2.110201 10 C 3.697665 2.838510 3.157977 3.741709 3.466528 11 C 3.689800 3.158670 2.826238 3.736263 3.972901 12 C 3.925336 3.006628 2.288340 4.292010 3.692119 13 C 4.819911 3.203728 2.841700 5.372294 3.448027 14 C 4.822914 2.849048 3.200037 5.374006 2.774437 15 C 3.945010 2.314828 3.019026 4.305369 2.525631 16 H 3.836654 3.435713 3.900247 3.610729 4.082966 17 H 3.822123 3.896811 3.420736 3.599759 4.828059 18 H 4.299900 3.744549 2.689921 4.641728 4.475730 19 H 5.007696 3.339136 2.807363 5.722160 3.434520 20 H 4.998111 2.800106 3.325494 5.711120 2.329136 21 H 4.323111 2.717177 3.758615 4.655856 2.645973 22 H 5.829819 3.899415 4.279523 6.293780 3.752975 23 H 5.820252 4.281537 3.889113 6.283288 4.498187 6 7 8 9 10 6 H 0.000000 7 H 3.560697 0.000000 8 O 2.109905 2.071511 0.000000 9 O 3.257422 2.079156 2.288811 0.000000 10 C 3.979590 4.760591 3.556767 3.072242 0.000000 11 C 3.464924 4.752039 3.063239 3.554275 1.411533 12 C 2.512484 4.837456 2.922364 3.846314 2.401077 13 C 2.779663 5.637212 3.944795 4.374139 2.921017 14 C 3.453171 5.640552 4.374812 3.946752 2.519711 15 C 3.710577 4.859421 3.860351 2.940899 1.382192 16 H 4.836784 4.894983 4.013820 3.229855 1.087135 17 H 4.077376 4.879091 3.215200 4.007609 2.167550 18 H 2.627570 5.114430 3.058531 4.532800 3.384789 19 H 2.346808 5.657151 4.028643 4.647530 3.846410 20 H 3.428884 5.647854 4.636527 4.016804 3.385433 21 H 4.494330 5.141902 4.547293 3.079549 2.134602 22 H 4.501997 6.684820 5.407492 4.901793 3.013204 23 H 3.758947 6.676421 4.893695 5.402161 3.492569 11 12 13 14 15 11 C 0.000000 12 C 1.383159 0.000000 13 C 2.517668 1.514653 0.000000 14 C 2.924841 2.559998 1.558411 0.000000 15 C 2.402506 2.732362 2.559159 1.514148 0.000000 16 H 2.167303 3.377088 4.007594 3.492882 2.144553 17 H 1.087026 2.146111 3.491186 4.011406 3.378206 18 H 2.134793 1.089005 2.218023 3.541396 3.814749 19 H 3.388356 2.155624 1.098282 2.204206 3.328702 20 H 3.842613 3.319829 2.204854 1.098337 2.154880 21 H 3.385693 3.813639 3.541585 2.218664 1.088915 22 H 3.509834 3.287602 2.182509 1.098744 2.129637 23 H 2.999009 2.128534 1.098665 2.182930 3.275732 16 17 18 19 20 16 H 0.000000 17 H 2.490906 0.000000 18 H 4.268627 2.458490 0.000000 19 H 4.925130 4.290139 2.503268 0.000000 20 H 4.287415 4.920334 4.206623 2.344530 0.000000 21 H 2.457030 4.268830 4.890375 4.216297 2.505258 22 H 3.874888 4.553316 4.228857 2.893008 1.746057 23 H 4.534264 3.860928 2.584800 1.746776 2.903947 21 22 23 21 H 0.000000 22 H 2.585459 0.000000 23 H 4.219779 2.282585 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 2.586748 0.002185 0.208740 2 6 0 0.757412 0.689878 -0.894685 3 6 0 0.754346 -0.693504 -0.886544 4 1 0 2.852888 0.011229 1.269393 5 1 0 0.444950 1.341261 -1.699138 6 1 0 0.455796 -1.350320 -1.692415 7 1 0 3.495123 -0.000874 -0.419604 8 8 0 1.798816 -1.139976 -0.078801 9 8 0 1.794685 1.148811 -0.088509 10 6 0 -0.818104 0.707938 1.466365 11 6 0 -0.808985 -0.703564 1.467923 12 6 0 -1.091811 -1.365432 0.286792 13 6 0 -2.079982 -0.785467 -0.703830 14 6 0 -2.084496 0.772922 -0.711012 15 6 0 -1.113868 1.366841 0.287881 16 1 0 -0.378192 1.251166 2.298977 17 1 0 -0.361109 -1.239681 2.300757 18 1 0 -0.949364 -2.444056 0.239785 19 1 0 -1.884918 -1.182138 -1.709229 20 1 0 -1.877238 1.162368 -1.716854 21 1 0 -0.979075 2.446228 0.237967 22 1 0 -3.092705 1.132881 -0.463664 23 1 0 -3.081722 -1.149525 -0.437291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525638 0.9992396 0.9276825 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 649.1334943818 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005263 0.000409 0.001434 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490564227 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197079 0.002320242 -0.000129314 2 6 -0.000513717 0.000177054 0.000062000 3 6 0.000480343 0.000452718 -0.000109847 4 1 -0.000026137 -0.000242194 -0.000004957 5 1 0.000104348 0.000110002 0.000056154 6 1 -0.000076747 0.000053161 0.000055647 7 1 -0.000028290 0.000448249 0.000014108 8 8 -0.000765337 -0.001407741 0.000253826 9 8 0.001174472 -0.001815882 -0.000111739 10 6 -0.000013189 -0.000018709 -0.000007866 11 6 0.000096249 0.000066154 -0.000095139 12 6 -0.000179216 -0.000281010 0.000265038 13 6 0.000040073 0.000353549 -0.000178309 14 6 -0.000104200 -0.000356275 0.000008796 15 6 0.000100272 0.000118614 -0.000137296 16 1 -0.000019211 0.000002200 0.000005855 17 1 -0.000031400 -0.000000231 0.000012158 18 1 0.000073126 0.000014660 -0.000012445 19 1 0.000006758 0.000043968 -0.000036780 20 1 -0.000019242 -0.000062294 -0.000037121 21 1 -0.000016182 -0.000002020 0.000008267 22 1 -0.000057223 -0.000097037 0.000073205 23 1 -0.000028470 0.000122821 0.000045760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320242 RMS 0.000456877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678126 RMS 0.000196516 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03839 -0.00131 0.00230 0.00307 0.00507 Eigenvalues --- 0.01343 0.01444 0.01497 0.01616 0.02297 Eigenvalues --- 0.02430 0.02529 0.02829 0.03191 0.03553 Eigenvalues --- 0.03645 0.04080 0.04362 0.04676 0.05137 Eigenvalues --- 0.05194 0.05462 0.06538 0.07205 0.07466 Eigenvalues --- 0.07506 0.07956 0.08516 0.09083 0.09567 Eigenvalues --- 0.10030 0.10334 0.10659 0.11158 0.11808 Eigenvalues --- 0.11868 0.12638 0.14567 0.18639 0.18892 Eigenvalues --- 0.23851 0.25494 0.25858 0.25892 0.28657 Eigenvalues --- 0.29229 0.29885 0.30414 0.31510 0.31913 Eigenvalues --- 0.31956 0.32792 0.34020 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38112 0.38793 0.39413 Eigenvalues --- 0.41529 0.41603 0.43843 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56628 -0.56159 0.17410 -0.17243 -0.15611 D17 R5 D51 D45 D13 1 0.15372 0.12106 -0.11693 0.11565 0.11561 RFO step: Lambda0=9.879816578D-08 Lambda=-1.31493139D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06660811 RMS(Int)= 0.00250809 Iteration 2 RMS(Cart)= 0.00331998 RMS(Int)= 0.00069004 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00069003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 -0.00001 0.00000 0.00062 0.00062 2.06717 R2 2.08725 -0.00003 0.00000 -0.00040 -0.00040 2.08684 R3 2.67785 0.00126 0.00000 0.02422 0.02472 2.70256 R4 2.69276 -0.00168 0.00000 -0.02898 -0.02852 2.66424 R5 2.61426 -0.00011 0.00000 -0.00130 -0.00220 2.61207 R6 2.04325 -0.00001 0.00000 -0.00138 -0.00138 2.04186 R7 2.62969 -0.00004 0.00000 -0.00166 -0.00186 2.62783 R8 4.37439 0.00000 0.00000 0.05087 0.05073 4.42512 R9 2.04402 -0.00005 0.00000 0.00107 0.00107 2.04510 R10 2.63392 0.00014 0.00000 0.00211 0.00193 2.63584 R11 4.32434 0.00010 0.00000 -0.05087 -0.05092 4.27342 R12 2.66741 -0.00004 0.00000 0.00004 -0.00029 2.66712 R13 2.61196 0.00001 0.00000 -0.00173 -0.00190 2.61007 R14 2.05439 0.00000 0.00000 0.00039 0.00039 2.05478 R15 2.61379 -0.00007 0.00000 0.00188 0.00173 2.61552 R16 2.05418 0.00000 0.00000 -0.00035 -0.00035 2.05384 R17 2.86228 0.00017 0.00000 0.00190 0.00215 2.86443 R18 2.05792 0.00000 0.00000 0.00058 0.00058 2.05850 R19 2.94497 -0.00038 0.00000 -0.00026 0.00038 2.94535 R20 2.07545 0.00002 0.00000 0.00151 0.00151 2.07696 R21 2.07618 0.00000 0.00000 -0.00082 -0.00082 2.07535 R22 2.86133 0.00012 0.00000 -0.00107 -0.00081 2.86051 R23 2.07556 0.00001 0.00000 -0.00145 -0.00145 2.07410 R24 2.07632 0.00004 0.00000 0.00084 0.00084 2.07716 R25 2.05775 0.00000 0.00000 -0.00060 -0.00060 2.05715 A1 1.93011 0.00001 0.00000 -0.00155 -0.00153 1.92858 A2 1.91643 -0.00024 0.00000 -0.01477 -0.01490 1.90153 A3 1.90810 0.00019 0.00000 0.01482 0.01469 1.92279 A4 1.91731 0.00038 0.00000 0.00781 0.00793 1.92524 A5 1.91846 -0.00041 0.00000 -0.00759 -0.00748 1.91098 A6 1.87253 0.00005 0.00000 0.00137 0.00143 1.87397 A7 2.22203 0.00011 0.00000 0.01105 0.01051 2.23253 A8 1.90502 -0.00018 0.00000 0.00078 0.00100 1.90602 A9 1.86256 0.00000 0.00000 -0.00944 -0.01118 1.85138 A10 2.03505 0.00002 0.00000 0.00061 0.00065 2.03570 A11 1.54109 -0.00004 0.00000 0.00458 0.00533 1.54642 A12 1.78254 0.00018 0.00000 -0.02084 -0.01992 1.76262 A13 2.21862 -0.00006 0.00000 -0.01071 -0.01120 2.20742 A14 1.89871 0.00010 0.00000 -0.00088 -0.00060 1.89811 A15 1.87384 0.00002 0.00000 0.01008 0.00816 1.88200 A16 2.03095 -0.00001 0.00000 -0.00166 -0.00173 2.02922 A17 1.55183 -0.00004 0.00000 -0.00430 -0.00341 1.54842 A18 1.78581 -0.00006 0.00000 0.02013 0.02108 1.80688 A19 1.85051 -0.00050 0.00000 -0.00719 -0.00782 1.84269 A20 1.84398 0.00053 0.00000 0.01087 0.01019 1.85418 A21 2.07034 0.00004 0.00000 0.00146 0.00066 2.07100 A22 2.09003 -0.00002 0.00000 -0.00018 0.00010 2.09013 A23 2.09600 -0.00002 0.00000 0.00297 0.00328 2.09927 A24 2.06718 -0.00002 0.00000 -0.00092 -0.00171 2.06546 A25 2.09058 0.00001 0.00000 -0.00014 0.00014 2.09072 A26 2.09728 0.00002 0.00000 -0.00306 -0.00274 2.09454 A27 1.70356 -0.00004 0.00000 0.00061 0.00108 1.70464 A28 1.64944 -0.00001 0.00000 -0.01006 -0.01114 1.63830 A29 1.73470 0.00001 0.00000 0.00852 0.00896 1.74366 A30 2.10444 -0.00005 0.00000 0.01247 0.01162 2.11606 A31 2.07610 0.00002 0.00000 -0.00320 -0.00335 2.07274 A32 2.02235 0.00004 0.00000 -0.00876 -0.00767 2.01467 A33 1.96904 0.00008 0.00000 0.00016 -0.00308 1.96596 A34 1.92255 0.00003 0.00000 -0.00652 -0.00551 1.91704 A35 1.88526 -0.00001 0.00000 0.00700 0.00801 1.89326 A36 1.93635 -0.00006 0.00000 0.00062 0.00147 1.93782 A37 1.90693 -0.00008 0.00000 0.00128 0.00233 1.90926 A38 1.83832 0.00005 0.00000 -0.00243 -0.00292 1.83540 A39 1.96855 0.00002 0.00000 0.00145 -0.00185 1.96670 A40 1.93719 -0.00005 0.00000 -0.00247 -0.00153 1.93566 A41 1.90628 -0.00006 0.00000 -0.00108 -0.00008 1.90620 A42 1.92208 0.00003 0.00000 0.00583 0.00695 1.92903 A43 1.88725 0.00003 0.00000 -0.00710 -0.00618 1.88107 A44 1.83708 0.00003 0.00000 0.00327 0.00277 1.83986 A45 1.69429 -0.00003 0.00000 -0.00083 -0.00043 1.69386 A46 1.63732 0.00005 0.00000 0.00974 0.00867 1.64599 A47 1.73798 0.00001 0.00000 -0.00623 -0.00579 1.73219 A48 2.10908 -0.00006 0.00000 -0.01310 -0.01391 2.09516 A49 2.07731 -0.00001 0.00000 0.00270 0.00256 2.07987 A50 2.02409 0.00006 0.00000 0.00918 0.01023 2.03432 D1 2.37011 0.00012 0.00000 0.00635 0.00643 2.37653 D2 -1.78677 0.00023 0.00000 -0.00010 -0.00004 -1.78682 D3 0.29812 -0.00001 0.00000 -0.00404 -0.00373 0.29439 D4 -2.37857 0.00012 0.00000 0.03060 0.03052 -2.34805 D5 1.78294 0.00024 0.00000 0.02785 0.02779 1.81074 D6 -0.30122 -0.00003 0.00000 0.02191 0.02163 -0.27959 D7 0.02201 -0.00006 0.00000 0.08287 0.08284 0.10485 D8 2.60071 0.00002 0.00000 0.05778 0.05802 2.65873 D9 -1.76211 0.00001 0.00000 0.08534 0.08604 -1.67607 D10 -2.58524 0.00006 0.00000 0.05805 0.05772 -2.52752 D11 -0.00654 0.00014 0.00000 0.03297 0.03290 0.02636 D12 1.91383 0.00013 0.00000 0.06053 0.06093 1.97476 D13 1.78387 -0.00006 0.00000 0.08612 0.08529 1.86916 D14 -1.92062 0.00001 0.00000 0.06104 0.06048 -1.86014 D15 -0.00025 0.00000 0.00000 0.08860 0.08850 0.08825 D16 0.19059 0.00002 0.00000 -0.03174 -0.03169 0.15891 D17 -2.48088 0.00008 0.00000 -0.05717 -0.05702 -2.53789 D18 2.15778 0.00003 0.00000 -0.05178 -0.05297 2.10481 D19 0.99606 -0.00002 0.00000 -0.07922 -0.07853 0.91753 D20 -1.12864 0.00004 0.00000 -0.06756 -0.06590 -1.19454 D21 3.10986 -0.00004 0.00000 -0.07816 -0.07739 3.03247 D22 -3.04213 0.00007 0.00000 -0.06772 -0.06774 -3.10988 D23 1.11635 0.00013 0.00000 -0.05606 -0.05511 1.06124 D24 -0.92833 0.00005 0.00000 -0.06666 -0.06661 -0.99493 D25 -1.00256 0.00010 0.00000 -0.06764 -0.06739 -1.06995 D26 -3.12726 0.00016 0.00000 -0.05598 -0.05476 3.10116 D27 1.11124 0.00008 0.00000 -0.06658 -0.06625 1.04499 D28 -0.18166 0.00002 0.00000 -0.01554 -0.01571 -0.19738 D29 2.46505 0.00007 0.00000 -0.04092 -0.04118 2.42387 D30 -2.16065 -0.00001 0.00000 -0.03589 -0.03467 -2.19532 D31 -0.99711 -0.00003 0.00000 -0.07918 -0.07979 -1.07690 D32 1.12676 -0.00008 0.00000 -0.06837 -0.06999 1.05678 D33 -3.11135 -0.00004 0.00000 -0.07817 -0.07890 3.09293 D34 3.03830 0.00005 0.00000 -0.06833 -0.06829 2.97001 D35 -1.12102 -0.00001 0.00000 -0.05752 -0.05848 -1.17950 D36 0.92405 0.00003 0.00000 -0.06732 -0.06740 0.85665 D37 1.00018 0.00007 0.00000 -0.06740 -0.06762 0.93257 D38 3.12405 0.00001 0.00000 -0.05659 -0.05781 3.06624 D39 -1.11406 0.00006 0.00000 -0.06640 -0.06673 -1.18079 D40 0.00433 -0.00001 0.00000 0.05389 0.05386 0.05818 D41 2.89376 0.00001 0.00000 0.03536 0.03520 2.92895 D42 -2.89084 -0.00002 0.00000 0.03429 0.03443 -2.85641 D43 -0.00141 0.00000 0.00000 0.01576 0.01577 0.01436 D44 -1.14967 -0.00002 0.00000 -0.01067 -0.00984 -1.15951 D45 0.57386 0.00001 0.00000 -0.00249 -0.00291 0.57095 D46 -2.98413 0.00000 0.00000 -0.00359 -0.00348 -2.98761 D47 1.74464 -0.00001 0.00000 0.00854 0.00922 1.75386 D48 -2.81502 0.00002 0.00000 0.01672 0.01615 -2.79887 D49 -0.08983 0.00001 0.00000 0.01562 0.01559 -0.07424 D50 1.15503 0.00000 0.00000 -0.01143 -0.01223 1.14280 D51 -0.58758 0.00005 0.00000 -0.00285 -0.00242 -0.58999 D52 2.99093 0.00000 0.00000 -0.00194 -0.00199 2.98894 D53 -1.73341 -0.00002 0.00000 0.00673 0.00604 -1.72736 D54 2.80718 0.00002 0.00000 0.01531 0.01586 2.82303 D55 0.10250 -0.00003 0.00000 0.01622 0.01628 0.11878 D56 -1.21031 0.00002 0.00000 -0.09902 -0.09854 -1.30885 D57 0.96398 0.00002 0.00000 -0.10306 -0.10304 0.86094 D58 2.96324 0.00009 0.00000 -0.10551 -0.10501 2.85823 D59 0.56265 -0.00004 0.00000 -0.10201 -0.10195 0.46070 D60 2.73694 -0.00004 0.00000 -0.10606 -0.10645 2.63049 D61 -1.54698 0.00003 0.00000 -0.10851 -0.10843 -1.65541 D62 -3.00305 0.00001 0.00000 -0.10178 -0.10154 -3.10459 D63 -0.82876 0.00001 0.00000 -0.10583 -0.10604 -0.93480 D64 1.17051 0.00007 0.00000 -0.10827 -0.10801 1.06249 D65 -0.01409 0.00004 0.00000 0.14279 0.14265 0.12855 D66 2.15228 0.00005 0.00000 0.14966 0.14925 2.30153 D67 -2.11308 0.00003 0.00000 0.15157 0.15169 -1.96139 D68 -2.18082 -0.00001 0.00000 0.15078 0.15106 -2.02976 D69 -0.01444 0.00000 0.00000 0.15765 0.15766 0.14322 D70 2.00338 -0.00002 0.00000 0.15956 0.16011 2.16349 D71 2.08313 0.00002 0.00000 0.15263 0.15238 2.23552 D72 -2.03367 0.00004 0.00000 0.15949 0.15898 -1.87469 D73 -0.01585 0.00001 0.00000 0.16141 0.16143 0.14558 D74 1.21761 -0.00003 0.00000 -0.09946 -0.09981 1.11780 D75 -0.53780 -0.00002 0.00000 -0.10217 -0.10206 -0.63986 D76 3.00813 0.00001 0.00000 -0.09984 -0.09996 2.90818 D77 -0.95705 0.00000 0.00000 -0.10173 -0.10176 -1.05881 D78 -2.71246 0.00002 0.00000 -0.10444 -0.10401 -2.81647 D79 0.83347 0.00005 0.00000 -0.10211 -0.10190 0.73157 D80 -2.95570 -0.00008 0.00000 -0.10476 -0.10527 -3.06097 D81 1.57207 -0.00006 0.00000 -0.10748 -0.10753 1.46455 D82 -1.16518 -0.00003 0.00000 -0.10514 -0.10542 -1.27060 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.283571 0.001800 NO RMS Displacement 0.066617 0.001200 NO Predicted change in Energy=-4.382032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052657 -0.041831 -0.154298 2 6 0 -1.806757 0.556114 -1.251022 3 6 0 -1.804700 -0.822832 -1.155565 4 1 0 0.337810 0.034398 0.899024 5 1 0 -2.175211 1.164824 -2.064170 6 1 0 -2.094637 -1.521727 -1.929309 7 1 0 0.950464 -0.087130 -0.795697 8 8 0 -0.746419 -1.213987 -0.335453 9 8 0 -0.735534 1.066471 -0.525935 10 6 0 -3.279023 0.618282 1.201272 11 6 0 -3.325919 -0.792315 1.200259 12 6 0 -3.637883 -1.438530 0.016727 13 6 0 -4.605217 -0.830755 -0.979512 14 6 0 -4.661273 0.724238 -0.889348 15 6 0 -3.613589 1.293026 0.043488 16 1 0 -2.787566 1.141305 2.018114 17 1 0 -2.882469 -1.347907 2.022391 18 1 0 -3.535950 -2.521990 -0.031476 19 1 0 -4.347593 -1.157798 -1.996689 20 1 0 -4.576609 1.177587 -1.885321 21 1 0 -3.442919 2.366672 -0.013043 22 1 0 -5.647613 1.029455 -0.512267 23 1 0 -5.605177 -1.243303 -0.789788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240036 0.000000 3 C 2.249949 1.382247 0.000000 4 H 1.093897 3.081243 3.089746 0.000000 5 H 3.172857 1.080507 2.216668 4.046437 0.000000 6 H 3.154619 2.204625 1.082219 4.042003 2.691140 7 H 1.104310 2.867639 2.874316 1.806154 3.598090 8 O 1.430135 2.257397 1.394828 2.063480 3.269350 9 O 1.409856 1.390588 2.260313 2.061007 2.109149 10 C 3.656968 2.860975 3.131313 3.676106 3.490017 11 C 3.716561 3.183535 2.804451 3.767905 3.976307 12 C 3.949696 2.989785 2.261396 4.330601 3.639642 13 C 4.795745 3.135044 2.806057 5.358256 3.326222 14 C 4.832007 2.882244 3.259494 5.353969 2.784749 15 C 3.906702 2.341674 3.030950 4.234341 2.554915 16 H 3.766438 3.462902 3.859547 3.499369 4.128023 17 H 3.880564 3.936709 3.396571 3.680071 4.849124 18 H 4.363986 3.735254 2.673564 4.733600 4.424483 19 H 4.899182 3.154260 2.699258 5.635555 3.180939 20 H 5.090533 2.908718 3.495382 5.762896 2.408084 21 H 4.247340 2.736373 3.763251 4.534896 2.694187 22 H 5.811099 3.939794 4.314253 6.229540 3.805825 23 H 5.818802 4.228313 3.841121 6.309017 4.380387 6 7 8 9 10 6 H 0.000000 7 H 3.551870 0.000000 8 O 2.110159 2.088311 0.000000 9 O 3.242744 2.060619 2.288425 0.000000 10 C 3.972776 4.730121 3.483219 3.107002 0.000000 11 C 3.441263 4.771642 3.031507 3.625594 1.411377 12 C 2.485073 4.851725 2.921475 3.872099 2.400501 13 C 2.771745 5.608240 3.930904 4.333550 2.935016 14 C 3.565599 5.670862 4.403362 3.957350 2.508492 15 C 3.757922 4.841450 3.827450 2.942579 1.381187 16 H 4.811865 4.837298 3.905504 3.269347 1.087343 17 H 4.033215 4.921641 3.184348 4.114914 2.167346 18 H 2.584508 5.161442 3.095926 4.578633 3.383340 19 H 2.283155 5.536977 3.966272 4.489706 3.810939 20 H 3.667208 5.773675 4.774104 4.076045 3.394644 21 H 4.539779 5.092691 4.494016 3.046887 2.135016 22 H 4.597845 6.697888 5.393143 4.912238 2.952202 23 H 3.701340 6.656815 4.880041 5.396119 3.583407 11 12 13 14 15 11 C 0.000000 12 C 1.384075 0.000000 13 C 2.527743 1.515790 0.000000 14 C 2.906813 2.558489 1.558613 0.000000 15 C 2.401983 2.731795 2.557401 1.513719 0.000000 16 H 2.167395 3.374039 4.022268 3.483972 2.145806 17 H 1.086843 2.145122 3.499532 3.992010 3.380106 18 H 2.133790 1.089311 2.214131 3.541227 3.816542 19 H 3.376074 2.153217 1.099080 2.206050 3.272250 20 H 3.868533 3.367946 2.203349 1.097568 2.158943 21 H 3.386000 3.810310 3.536742 2.224834 1.088596 22 H 3.412016 3.226422 2.182954 1.099188 2.124990 23 H 3.059198 2.135140 1.098230 2.184510 3.330726 16 17 18 19 20 16 H 0.000000 17 H 2.491024 0.000000 18 H 4.263875 2.454359 0.000000 19 H 4.882438 4.282024 2.526231 0.000000 20 H 4.294042 4.951609 4.266917 2.349228 0.000000 21 H 2.461018 4.272609 4.889582 4.144294 2.490904 22 H 3.820367 4.440985 4.159692 2.945783 1.747647 23 H 4.637844 3.915664 2.547896 1.745119 2.849360 21 22 23 21 H 0.000000 22 H 2.626414 0.000000 23 H 4.279090 2.290032 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 2.580896 0.032202 0.215415 2 6 0 0.754755 0.676424 -0.910619 3 6 0 0.755670 -0.705339 -0.874014 4 1 0 2.833956 0.063433 1.279180 5 1 0 0.410299 1.319268 -1.707861 6 1 0 0.490158 -1.370592 -1.685272 7 1 0 3.497752 0.014278 -0.399853 8 8 0 1.789151 -1.131140 -0.039655 9 8 0 1.802906 1.155366 -0.132333 10 6 0 -0.791102 0.633986 1.496393 11 6 0 -0.836158 -0.775284 1.433828 12 6 0 -1.111357 -1.370428 0.214921 13 6 0 -2.048880 -0.720693 -0.783335 14 6 0 -2.109606 0.829041 -0.628704 15 6 0 -1.091343 1.357501 0.358826 16 1 0 -0.325244 1.121684 2.349294 17 1 0 -0.417080 -1.365443 2.244577 18 1 0 -1.006641 -2.450848 0.123683 19 1 0 -1.760187 -1.004064 -1.805262 20 1 0 -1.995425 1.324452 -1.601424 21 1 0 -0.920401 2.432578 0.353309 22 1 0 -3.107288 1.117923 -0.268991 23 1 0 -3.053597 -1.140933 -0.641734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522160 1.0004892 0.9298274 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 649.4191970695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.017592 0.000267 0.001468 Ang= -2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490125535 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000859696 -0.007095450 0.001055712 2 6 -0.000747716 0.000288459 0.001302197 3 6 0.001219022 -0.001766053 -0.000980797 4 1 -0.000022953 0.000527220 -0.000099201 5 1 0.000868178 0.000016068 -0.000312271 6 1 -0.000841145 -0.000187378 0.000369750 7 1 0.000100393 -0.001517443 0.000016832 8 8 0.002402895 0.004634753 -0.001201201 9 8 -0.003225409 0.005509557 -0.000045243 10 6 -0.000195897 0.000180783 0.000256678 11 6 0.000400877 0.000242917 -0.000061870 12 6 -0.001142906 -0.000792797 0.000216883 13 6 -0.000092600 0.000806581 0.000029508 14 6 0.000073213 -0.000859995 -0.000300774 15 6 0.000568732 -0.000038840 -0.000293906 16 1 0.000046358 -0.000012953 -0.000021285 17 1 -0.000082852 -0.000038745 0.000030584 18 1 0.000424812 0.000039406 -0.000057034 19 1 -0.000218652 0.000047976 -0.000051157 20 1 0.000167648 -0.000159944 -0.000103215 21 1 -0.000324427 0.000028187 -0.000059487 22 1 -0.000059048 -0.000225407 -0.000018075 23 1 -0.000178218 0.000373099 0.000327374 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095450 RMS 0.001418819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005459993 RMS 0.000641279 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03837 0.00071 0.00141 0.00306 0.00511 Eigenvalues --- 0.01343 0.01447 0.01496 0.01616 0.02299 Eigenvalues --- 0.02430 0.02528 0.02822 0.03191 0.03549 Eigenvalues --- 0.03642 0.04079 0.04362 0.04674 0.05133 Eigenvalues --- 0.05195 0.05461 0.06507 0.07197 0.07463 Eigenvalues --- 0.07505 0.07956 0.08515 0.09073 0.09564 Eigenvalues --- 0.10104 0.10332 0.10659 0.11220 0.11800 Eigenvalues --- 0.11869 0.12639 0.14554 0.18614 0.18889 Eigenvalues --- 0.24124 0.25485 0.25845 0.25891 0.28638 Eigenvalues --- 0.29288 0.29884 0.30412 0.31506 0.31911 Eigenvalues --- 0.31967 0.32792 0.34020 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38126 0.38793 0.39423 Eigenvalues --- 0.41508 0.41584 0.43837 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D29 1 0.56513 0.56271 0.17432 -0.17195 0.15612 D17 R5 D51 D13 D45 1 -0.15435 -0.12098 0.11727 -0.11570 -0.11551 RFO step: Lambda0=2.604901951D-07 Lambda=-7.37421453D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03850131 RMS(Int)= 0.00090226 Iteration 2 RMS(Cart)= 0.00118215 RMS(Int)= 0.00027668 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00027668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 -0.00007 0.00000 -0.00068 -0.00068 2.06649 R2 2.08684 0.00013 0.00000 0.00037 0.00037 2.08721 R3 2.70256 -0.00405 0.00000 -0.01557 -0.01549 2.68708 R4 2.66424 0.00546 0.00000 0.01694 0.01700 2.68124 R5 2.61207 0.00094 0.00000 0.00302 0.00271 2.61478 R6 2.04186 -0.00005 0.00000 0.00195 0.00195 2.04381 R7 2.62783 0.00055 0.00000 0.00628 0.00625 2.63408 R8 4.42512 -0.00027 0.00000 -0.09394 -0.09401 4.33111 R9 2.04510 0.00008 0.00000 -0.00176 -0.00176 2.04334 R10 2.63584 -0.00062 0.00000 -0.00557 -0.00560 2.63025 R11 4.27342 0.00067 0.00000 0.09139 0.09134 4.36476 R12 2.66712 0.00006 0.00000 0.00038 0.00000 2.66712 R13 2.61007 0.00003 0.00000 0.00400 0.00378 2.61385 R14 2.05478 0.00000 0.00000 -0.00056 -0.00056 2.05422 R15 2.61552 0.00025 0.00000 -0.00254 -0.00269 2.61283 R16 2.05384 0.00001 0.00000 0.00046 0.00046 2.05429 R17 2.86443 0.00022 0.00000 -0.00231 -0.00210 2.86233 R18 2.05850 0.00000 0.00000 -0.00057 -0.00057 2.05793 R19 2.94535 -0.00093 0.00000 -0.00326 -0.00265 2.94270 R20 2.07696 -0.00002 0.00000 -0.00079 -0.00079 2.07617 R21 2.07535 0.00008 0.00000 0.00084 0.00084 2.07620 R22 2.86051 0.00031 0.00000 0.00193 0.00219 2.86270 R23 2.07410 0.00004 0.00000 0.00077 0.00077 2.07488 R24 2.07716 -0.00002 0.00000 -0.00073 -0.00073 2.07644 R25 2.05715 -0.00002 0.00000 0.00048 0.00048 2.05763 A1 1.92858 0.00001 0.00000 0.00186 0.00187 1.93045 A2 1.90153 0.00054 0.00000 0.00855 0.00853 1.91006 A3 1.92279 -0.00049 0.00000 -0.00849 -0.00850 1.91429 A4 1.92524 -0.00134 0.00000 -0.00696 -0.00689 1.91835 A5 1.91098 0.00139 0.00000 0.00627 0.00634 1.91732 A6 1.87397 -0.00013 0.00000 -0.00142 -0.00149 1.87247 A7 2.23253 -0.00026 0.00000 -0.01318 -0.01395 2.21858 A8 1.90602 0.00034 0.00000 -0.00487 -0.00482 1.90120 A9 1.85138 0.00005 0.00000 0.02161 0.02093 1.87231 A10 2.03570 -0.00016 0.00000 -0.00393 -0.00433 2.03137 A11 1.54642 0.00011 0.00000 0.01101 0.01151 1.55793 A12 1.76262 -0.00005 0.00000 0.01150 0.01185 1.77446 A13 2.20742 0.00030 0.00000 0.01666 0.01589 2.22331 A14 1.89811 -0.00034 0.00000 0.00319 0.00327 1.90137 A15 1.88200 -0.00024 0.00000 -0.01723 -0.01797 1.86404 A16 2.02922 0.00011 0.00000 0.00604 0.00556 2.03478 A17 1.54842 -0.00018 0.00000 -0.01265 -0.01204 1.53638 A18 1.80688 0.00038 0.00000 -0.01501 -0.01472 1.79216 A19 1.84269 0.00178 0.00000 0.00330 0.00312 1.84582 A20 1.85418 -0.00166 0.00000 -0.00636 -0.00653 1.84764 A21 2.07100 -0.00010 0.00000 -0.00352 -0.00368 2.06732 A22 2.09013 0.00007 0.00000 0.00022 0.00019 2.09032 A23 2.09927 0.00002 0.00000 -0.00070 -0.00070 2.09857 A24 2.06546 0.00011 0.00000 0.00528 0.00518 2.07065 A25 2.09072 -0.00002 0.00000 -0.00067 -0.00074 2.08998 A26 2.09454 -0.00005 0.00000 0.00015 0.00012 2.09466 A27 1.70464 -0.00016 0.00000 -0.01434 -0.01409 1.69055 A28 1.63830 0.00014 0.00000 -0.00525 -0.00581 1.63249 A29 1.74366 -0.00007 0.00000 -0.00118 -0.00098 1.74268 A30 2.11606 -0.00019 0.00000 -0.00215 -0.00246 2.11361 A31 2.07274 0.00002 0.00000 0.00409 0.00380 2.07654 A32 2.01467 0.00021 0.00000 0.00693 0.00732 2.02199 A33 1.96596 0.00010 0.00000 0.00298 0.00235 1.96831 A34 1.91704 0.00006 0.00000 0.00288 0.00306 1.92009 A35 1.89326 0.00009 0.00000 -0.00300 -0.00279 1.89047 A36 1.93782 -0.00014 0.00000 -0.00085 -0.00066 1.93716 A37 1.90926 -0.00020 0.00000 -0.00349 -0.00330 1.90595 A38 1.83540 0.00009 0.00000 0.00123 0.00113 1.83653 A39 1.96670 0.00026 0.00000 0.00306 0.00248 1.96918 A40 1.93566 -0.00012 0.00000 -0.00005 0.00012 1.93578 A41 1.90620 -0.00027 0.00000 -0.00138 -0.00121 1.90498 A42 1.92903 0.00002 0.00000 -0.00317 -0.00296 1.92607 A43 1.88107 -0.00003 0.00000 0.00072 0.00087 1.88194 A44 1.83986 0.00013 0.00000 0.00070 0.00061 1.84046 A45 1.69386 0.00004 0.00000 0.00977 0.00995 1.70381 A46 1.64599 0.00014 0.00000 0.01050 0.01003 1.65602 A47 1.73219 -0.00007 0.00000 -0.00057 -0.00037 1.73182 A48 2.09516 -0.00014 0.00000 0.00321 0.00287 2.09804 A49 2.07987 0.00006 0.00000 -0.00249 -0.00272 2.07715 A50 2.03432 0.00004 0.00000 -0.00872 -0.00835 2.02598 D1 2.37653 -0.00022 0.00000 0.00987 0.00988 2.38642 D2 -1.78682 -0.00070 0.00000 0.01330 0.01332 -1.77349 D3 0.29439 0.00014 0.00000 0.01609 0.01619 0.31058 D4 -2.34805 -0.00019 0.00000 -0.02548 -0.02550 -2.37355 D5 1.81074 -0.00079 0.00000 -0.02641 -0.02645 1.78429 D6 -0.27959 0.00011 0.00000 -0.02076 -0.02085 -0.30045 D7 0.10485 -0.00055 0.00000 -0.10491 -0.10492 -0.00008 D8 2.65873 -0.00041 0.00000 -0.05753 -0.05721 2.60152 D9 -1.67607 -0.00025 0.00000 -0.08191 -0.08139 -1.75746 D10 -2.52752 -0.00036 0.00000 -0.05661 -0.05702 -2.58453 D11 0.02636 -0.00023 0.00000 -0.00924 -0.00930 0.01706 D12 1.97476 -0.00007 0.00000 -0.03362 -0.03349 1.94127 D13 1.86916 -0.00048 0.00000 -0.07763 -0.07823 1.79093 D14 -1.86014 -0.00034 0.00000 -0.03025 -0.03052 -1.89066 D15 0.08825 -0.00018 0.00000 -0.05463 -0.05470 0.03355 D16 0.15891 -0.00019 0.00000 0.01753 0.01753 0.17644 D17 -2.53789 0.00002 0.00000 0.06271 0.06281 -2.47508 D18 2.10481 -0.00004 0.00000 0.04511 0.04458 2.14939 D19 0.91753 0.00029 0.00000 0.04978 0.05033 0.96786 D20 -1.19454 0.00040 0.00000 0.04293 0.04369 -1.15086 D21 3.03247 0.00035 0.00000 0.04963 0.05007 3.08254 D22 -3.10988 0.00007 0.00000 0.04408 0.04430 -3.06557 D23 1.06124 0.00018 0.00000 0.03723 0.03765 1.09889 D24 -0.99493 0.00012 0.00000 0.04394 0.04404 -0.95089 D25 -1.06995 -0.00008 0.00000 0.04315 0.04330 -1.02665 D26 3.10116 0.00003 0.00000 0.03630 0.03666 3.13782 D27 1.04499 -0.00003 0.00000 0.04300 0.04304 1.08803 D28 -0.19738 -0.00026 0.00000 -0.00542 -0.00549 -0.20286 D29 2.42387 -0.00004 0.00000 0.04067 0.04046 2.46433 D30 -2.19532 -0.00002 0.00000 0.02006 0.02051 -2.17481 D31 -1.07690 0.00020 0.00000 0.05164 0.05102 -1.02588 D32 1.05678 0.00000 0.00000 0.04602 0.04521 1.10198 D33 3.09293 0.00024 0.00000 0.05175 0.05125 -3.13901 D34 2.97001 -0.00001 0.00000 0.04256 0.04234 3.01235 D35 -1.17950 -0.00020 0.00000 0.03694 0.03652 -1.14298 D36 0.85665 0.00004 0.00000 0.04267 0.04257 0.89922 D37 0.93257 -0.00011 0.00000 0.04104 0.04084 0.97341 D38 3.06624 -0.00031 0.00000 0.03541 0.03503 3.10127 D39 -1.18079 -0.00007 0.00000 0.04114 0.04107 -1.13972 D40 0.05818 -0.00018 0.00000 -0.04511 -0.04511 0.01308 D41 2.92895 -0.00002 0.00000 -0.02564 -0.02574 2.90322 D42 -2.85641 -0.00017 0.00000 -0.02542 -0.02532 -2.88173 D43 0.01436 -0.00001 0.00000 -0.00595 -0.00595 0.00841 D44 -1.15951 -0.00016 0.00000 -0.00136 -0.00101 -1.16052 D45 0.57095 0.00000 0.00000 0.01761 0.01755 0.58850 D46 -2.98761 -0.00012 0.00000 -0.00595 -0.00587 -2.99348 D47 1.75386 -0.00016 0.00000 -0.02103 -0.02077 1.73308 D48 -2.79887 0.00000 0.00000 -0.00207 -0.00221 -2.80108 D49 -0.07424 -0.00012 0.00000 -0.02563 -0.02564 -0.09988 D50 1.14280 0.00016 0.00000 0.00306 0.00268 1.14548 D51 -0.58999 0.00014 0.00000 0.01896 0.01905 -0.57095 D52 2.98894 -0.00001 0.00000 -0.00585 -0.00595 2.98299 D53 -1.72736 -0.00001 0.00000 -0.01632 -0.01661 -1.74397 D54 2.82303 -0.00002 0.00000 -0.00042 -0.00024 2.82279 D55 0.11878 -0.00017 0.00000 -0.02523 -0.02524 0.09354 D56 -1.30885 0.00016 0.00000 0.05552 0.05553 -1.25332 D57 0.86094 0.00010 0.00000 0.05873 0.05868 0.91962 D58 2.85823 0.00029 0.00000 0.06007 0.06012 2.91834 D59 0.46070 0.00002 0.00000 0.03479 0.03478 0.49547 D60 2.63049 -0.00004 0.00000 0.03800 0.03792 2.66841 D61 -1.65541 0.00016 0.00000 0.03934 0.03936 -1.61605 D62 -3.10459 0.00013 0.00000 0.05826 0.05830 -3.04629 D63 -0.93480 0.00007 0.00000 0.06147 0.06145 -0.87335 D64 1.06249 0.00026 0.00000 0.06281 0.06288 1.12537 D65 0.12855 -0.00014 0.00000 -0.05765 -0.05770 0.07086 D66 2.30153 -0.00001 0.00000 -0.05957 -0.05965 2.24188 D67 -1.96139 -0.00009 0.00000 -0.05958 -0.05956 -2.02094 D68 -2.02976 -0.00019 0.00000 -0.06298 -0.06295 -2.09271 D69 0.14322 -0.00006 0.00000 -0.06491 -0.06490 0.07832 D70 2.16349 -0.00014 0.00000 -0.06491 -0.06481 2.09868 D71 2.23552 -0.00010 0.00000 -0.06191 -0.06199 2.17353 D72 -1.87469 0.00003 0.00000 -0.06384 -0.06394 -1.93863 D73 0.14558 -0.00005 0.00000 -0.06384 -0.06385 0.08173 D74 1.11780 0.00017 0.00000 0.05479 0.05478 1.17258 D75 -0.63986 0.00006 0.00000 0.03643 0.03645 -0.60341 D76 2.90818 0.00017 0.00000 0.05805 0.05801 2.96619 D77 -1.05881 0.00012 0.00000 0.05501 0.05505 -1.00376 D78 -2.81647 0.00001 0.00000 0.03665 0.03672 -2.77975 D79 0.73157 0.00012 0.00000 0.05827 0.05828 0.78984 D80 -3.06097 -0.00003 0.00000 0.05544 0.05539 -3.00558 D81 1.46455 -0.00014 0.00000 0.03708 0.03706 1.50161 D82 -1.27060 -0.00002 0.00000 0.05870 0.05862 -1.21198 Item Value Threshold Converged? Maximum Force 0.005460 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.141899 0.001800 NO RMS Displacement 0.038426 0.001200 NO Predicted change in Energy=-4.388705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057542 -0.060402 -0.153581 2 6 0 -1.809654 0.594844 -1.212560 3 6 0 -1.796990 -0.788513 -1.185433 4 1 0 0.357637 -0.033422 0.897630 5 1 0 -2.142833 1.228677 -2.023100 6 1 0 -2.116995 -1.463472 -1.967231 7 1 0 0.945011 -0.074650 -0.810948 8 8 0 -0.738168 -1.215093 -0.389054 9 8 0 -0.744197 1.071849 -0.450846 10 6 0 -3.290791 0.621302 1.198364 11 6 0 -3.317112 -0.789825 1.201799 12 6 0 -3.645381 -1.449362 0.031767 13 6 0 -4.626055 -0.850628 -0.955171 14 6 0 -4.645009 0.706002 -0.917185 15 6 0 -3.610430 1.283440 0.026776 16 1 0 -2.809262 1.154082 2.014422 17 1 0 -2.862493 -1.335777 2.024605 18 1 0 -3.523408 -2.530444 -0.016508 19 1 0 -4.410837 -1.216992 -1.968345 20 1 0 -4.518550 1.124177 -1.924504 21 1 0 -3.459414 2.360311 -0.029282 22 1 0 -5.634233 1.046298 -0.581023 23 1 0 -5.629506 -1.230136 -0.718211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244371 0.000000 3 C 2.243691 1.383681 0.000000 4 H 1.093540 3.089460 3.090587 0.000000 5 H 3.162037 1.081540 2.211414 4.046716 0.000000 6 H 3.160149 2.213742 1.081287 4.046761 2.692852 7 H 1.104506 2.863161 2.858042 1.807192 3.564092 8 O 1.421941 2.258787 1.391867 2.062206 3.258099 9 O 1.418852 1.393893 2.260295 2.062534 2.110157 10 C 3.674752 2.829668 3.146666 3.718888 3.473405 11 C 3.709098 3.165260 2.830133 3.764100 3.981615 12 C 3.959192 3.016128 2.309729 4.333446 3.694865 13 C 4.816958 3.176123 2.839100 5.379394 3.410334 14 C 4.825396 2.852866 3.227498 5.372780 2.785161 15 C 3.910558 2.291924 3.008489 4.270605 2.521673 16 H 3.793913 3.424234 3.877814 3.561831 4.092833 17 H 3.859752 3.913440 3.426243 3.651773 4.845437 18 H 4.352367 3.759644 2.716842 4.704602 4.479218 19 H 4.959584 3.258852 2.762018 5.687969 3.335886 20 H 5.047773 2.850470 3.407565 5.751667 2.380058 21 H 4.271332 2.690488 3.743718 4.599891 2.643726 22 H 5.814103 3.902570 4.296077 6.265358 3.781894 23 H 5.833489 4.262183 3.886066 6.315770 4.461545 6 7 8 9 10 6 H 0.000000 7 H 3.555516 0.000000 8 O 2.110331 2.076463 0.000000 9 O 3.257583 2.073054 2.287784 0.000000 10 C 3.968005 4.739588 3.522516 3.067250 0.000000 11 C 3.454972 4.767423 3.059839 3.580078 1.411377 12 C 2.516377 4.865357 2.946838 3.873795 2.402984 13 C 2.774027 5.626697 3.945755 4.361087 2.930396 14 C 3.492859 5.645265 4.385536 3.945586 2.513290 15 C 3.708361 4.826824 3.829553 2.913449 1.383189 16 H 4.815016 4.856651 3.959687 3.216956 1.087049 17 H 4.062860 4.912015 3.217619 4.051136 2.167089 18 H 2.630921 5.160312 3.102660 4.570468 3.385783 19 H 2.307046 5.597286 3.997831 4.581030 3.829082 20 H 3.530611 5.703305 4.703305 4.052178 3.393019 21 H 4.492109 5.093033 4.507563 3.034840 2.135345 22 H 4.537783 6.678011 5.396498 4.891835 2.972971 23 H 3.735268 6.675928 4.902423 5.407112 3.545514 11 12 13 14 15 11 C 0.000000 12 C 1.382651 0.000000 13 C 2.523796 1.514678 0.000000 14 C 2.913914 2.558390 1.557208 0.000000 15 C 2.401071 2.733031 2.559289 1.514876 0.000000 16 H 2.167266 3.377564 4.017223 3.487845 2.146937 17 H 1.087085 2.144113 3.496367 4.000044 3.378022 18 H 2.134615 1.089011 2.217814 3.541721 3.815122 19 H 3.380609 2.154151 1.098664 2.204014 3.297471 20 H 3.857541 3.348511 2.202503 1.097977 2.158134 21 H 3.385139 3.814698 3.539555 2.220528 1.088852 22 H 3.452368 3.249517 2.180536 1.098804 2.126366 23 H 3.037676 2.132435 1.098677 2.181159 3.309039 16 17 18 19 20 16 H 0.000000 17 H 2.490449 0.000000 18 H 4.267366 2.455643 0.000000 19 H 4.904025 4.284289 2.514429 0.000000 20 H 4.293914 4.938559 4.241109 2.344055 0.000000 21 H 2.460572 4.270344 4.891190 4.178787 2.498332 22 H 3.837761 4.488443 4.191341 2.922985 1.748071 23 H 4.594078 3.897507 2.572710 1.745899 2.869173 21 22 23 21 H 0.000000 22 H 2.600170 0.000000 23 H 4.251497 2.280569 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 2.586645 0.002791 0.206029 2 6 0 0.752504 0.689055 -0.890405 3 6 0 0.757951 -0.694615 -0.891082 4 1 0 2.857703 0.006958 1.265435 5 1 0 0.444811 1.340868 -1.696751 6 1 0 0.456520 -1.351958 -1.694960 7 1 0 3.491862 -0.002814 -0.426810 8 8 0 1.792360 -1.142730 -0.074697 9 8 0 1.798723 1.144994 -0.090103 10 6 0 -0.794543 0.674546 1.478869 11 6 0 -0.827541 -0.736206 1.452875 12 6 0 -1.126432 -1.370244 0.261077 13 6 0 -2.076655 -0.746572 -0.740102 14 6 0 -2.089380 0.809051 -0.670999 15 6 0 -1.078593 1.361881 0.312636 16 1 0 -0.333263 1.188204 2.318542 17 1 0 -0.398384 -1.301040 2.276611 18 1 0 -1.008223 -2.450753 0.194199 19 1 0 -1.835239 -1.093512 -1.754209 20 1 0 -1.933186 1.246824 -1.665741 21 1 0 -0.921056 2.438860 0.282670 22 1 0 -3.085914 1.147655 -0.355346 23 1 0 -3.088032 -1.125536 -0.538625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542698 0.9998486 0.9280780 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 649.2731559594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007789 -0.000709 0.001927 Ang= 0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490547546 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000046883 -0.000771296 0.000048824 2 6 0.000017602 -0.000276617 0.000054111 3 6 -0.000065437 0.000090911 -0.000003540 4 1 0.000009557 0.000064689 -0.000008350 5 1 0.000039349 0.000010889 0.000015338 6 1 -0.000043200 -0.000003599 0.000018409 7 1 0.000045596 -0.000181001 0.000016840 8 8 0.000377674 0.000506866 -0.000193251 9 8 -0.000303359 0.000599358 0.000059059 10 6 0.000022202 0.000080180 -0.000115470 11 6 -0.000069372 -0.000052863 -0.000056283 12 6 -0.000007481 0.000070172 -0.000025898 13 6 -0.000006925 -0.000072312 0.000033687 14 6 0.000018914 0.000026209 0.000034135 15 6 -0.000057362 -0.000112738 0.000141576 16 1 -0.000033427 0.000013446 0.000013523 17 1 -0.000043932 -0.000010778 0.000016459 18 1 0.000078513 0.000017026 -0.000013202 19 1 -0.000113985 -0.000062514 -0.000000636 20 1 0.000103293 -0.000010001 0.000009653 21 1 -0.000010752 -0.000007236 -0.000036101 22 1 -0.000011921 0.000050574 -0.000104768 23 1 0.000007570 0.000030635 0.000095885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771296 RMS 0.000160249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549967 RMS 0.000075271 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03836 0.00074 0.00177 0.00346 0.00500 Eigenvalues --- 0.01339 0.01447 0.01496 0.01616 0.02300 Eigenvalues --- 0.02434 0.02513 0.02821 0.03193 0.03529 Eigenvalues --- 0.03630 0.04079 0.04362 0.04676 0.05134 Eigenvalues --- 0.05197 0.05462 0.06501 0.07203 0.07465 Eigenvalues --- 0.07506 0.07957 0.08517 0.09080 0.09569 Eigenvalues --- 0.10140 0.10332 0.10660 0.11258 0.11808 Eigenvalues --- 0.11869 0.12642 0.14564 0.18644 0.18894 Eigenvalues --- 0.24187 0.25502 0.25858 0.25881 0.28655 Eigenvalues --- 0.29247 0.29885 0.30415 0.31509 0.31913 Eigenvalues --- 0.31976 0.32793 0.34023 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38112 0.38793 0.39413 Eigenvalues --- 0.41526 0.41599 0.43848 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56597 0.56199 -0.17335 0.17282 -0.15531 D29 R5 D51 D45 D13 1 0.15436 -0.12094 0.11683 -0.11614 -0.11562 RFO step: Lambda0=8.871959024D-08 Lambda=-6.44302198D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02272163 RMS(Int)= 0.00030498 Iteration 2 RMS(Cart)= 0.00038410 RMS(Int)= 0.00008328 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06649 -0.00001 0.00000 0.00007 0.00007 2.06656 R2 2.08721 0.00003 0.00000 0.00013 0.00013 2.08735 R3 2.68708 -0.00049 0.00000 -0.00259 -0.00254 2.68454 R4 2.68124 0.00055 0.00000 0.00265 0.00271 2.68395 R5 2.61478 -0.00011 0.00000 -0.00093 -0.00102 2.61376 R6 2.04381 -0.00002 0.00000 -0.00022 -0.00022 2.04359 R7 2.63408 0.00013 0.00000 -0.00114 -0.00116 2.63292 R8 4.33111 0.00002 0.00000 0.01057 0.01057 4.34168 R9 2.04334 0.00000 0.00000 0.00017 0.00017 2.04350 R10 2.63025 -0.00001 0.00000 0.00171 0.00169 2.63193 R11 4.36476 0.00009 0.00000 -0.01180 -0.01181 4.35294 R12 2.66712 0.00002 0.00000 -0.00008 -0.00005 2.66706 R13 2.61385 -0.00013 0.00000 -0.00090 -0.00089 2.61296 R14 2.05422 0.00000 0.00000 0.00003 0.00003 2.05426 R15 2.61283 -0.00007 0.00000 -0.00002 -0.00001 2.61282 R16 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R17 2.86233 -0.00006 0.00000 -0.00024 -0.00024 2.86208 R18 2.05793 -0.00001 0.00000 -0.00013 -0.00013 2.05780 R19 2.94270 0.00002 0.00000 0.00124 0.00123 2.94393 R20 2.07617 0.00000 0.00000 -0.00052 -0.00052 2.07566 R21 2.07620 0.00000 0.00000 0.00006 0.00006 2.07626 R22 2.86270 -0.00004 0.00000 -0.00041 -0.00041 2.86229 R23 2.07488 0.00000 0.00000 0.00051 0.00051 2.07539 R24 2.07644 0.00000 0.00000 -0.00018 -0.00018 2.07626 R25 2.05763 -0.00001 0.00000 0.00012 0.00012 2.05775 A1 1.93045 -0.00002 0.00000 -0.00058 -0.00058 1.92986 A2 1.91006 0.00008 0.00000 0.00215 0.00214 1.91220 A3 1.91429 -0.00004 0.00000 -0.00173 -0.00174 1.91255 A4 1.91835 -0.00014 0.00000 -0.00052 -0.00051 1.91784 A5 1.91732 0.00018 0.00000 0.00080 0.00081 1.91813 A6 1.87247 -0.00006 0.00000 -0.00010 -0.00009 1.87238 A7 2.21858 -0.00001 0.00000 0.00166 0.00160 2.22018 A8 1.90120 0.00005 0.00000 0.00031 0.00032 1.90152 A9 1.87231 0.00002 0.00000 -0.00242 -0.00261 1.86970 A10 2.03137 -0.00003 0.00000 0.00123 0.00126 2.03263 A11 1.55793 -0.00004 0.00000 -0.01004 -0.00996 1.54796 A12 1.77446 0.00001 0.00000 0.00809 0.00820 1.78266 A13 2.22331 0.00004 0.00000 -0.00194 -0.00199 2.22132 A14 1.90137 -0.00004 0.00000 0.00008 0.00010 1.90147 A15 1.86404 -0.00002 0.00000 0.00332 0.00314 1.86718 A16 2.03478 -0.00002 0.00000 -0.00186 -0.00184 2.03294 A17 1.53638 -0.00002 0.00000 0.00797 0.00804 1.54442 A18 1.79216 0.00009 0.00000 -0.00546 -0.00535 1.78681 A19 1.84582 0.00022 0.00000 0.00097 0.00090 1.84672 A20 1.84764 -0.00017 0.00000 -0.00084 -0.00091 1.84673 A21 2.06732 -0.00002 0.00000 0.00121 0.00111 2.06843 A22 2.09032 0.00001 0.00000 0.00005 0.00010 2.09041 A23 2.09857 0.00000 0.00000 -0.00142 -0.00137 2.09720 A24 2.07065 0.00001 0.00000 -0.00120 -0.00130 2.06934 A25 2.08998 0.00000 0.00000 0.00022 0.00027 2.09025 A26 2.09466 0.00000 0.00000 0.00161 0.00166 2.09632 A27 1.69055 0.00002 0.00000 0.00635 0.00641 1.69696 A28 1.63249 0.00001 0.00000 0.00886 0.00879 1.64128 A29 1.74268 -0.00001 0.00000 -0.00470 -0.00466 1.73802 A30 2.11361 0.00000 0.00000 -0.00574 -0.00592 2.10769 A31 2.07654 0.00000 0.00000 0.00006 0.00007 2.07661 A32 2.02199 0.00000 0.00000 0.00135 0.00145 2.02344 A33 1.96831 -0.00003 0.00000 0.00105 0.00057 1.96888 A34 1.92009 0.00000 0.00000 0.00192 0.00207 1.92217 A35 1.89047 0.00001 0.00000 -0.00374 -0.00360 1.88687 A36 1.93716 0.00002 0.00000 -0.00026 -0.00013 1.93702 A37 1.90595 0.00001 0.00000 -0.00032 -0.00016 1.90579 A38 1.83653 -0.00001 0.00000 0.00123 0.00116 1.83770 A39 1.96918 0.00000 0.00000 0.00038 -0.00009 1.96909 A40 1.93578 0.00001 0.00000 0.00055 0.00068 1.93646 A41 1.90498 0.00002 0.00000 0.00075 0.00090 1.90588 A42 1.92607 -0.00001 0.00000 -0.00301 -0.00285 1.92321 A43 1.88194 -0.00001 0.00000 0.00310 0.00324 1.88519 A44 1.84046 -0.00001 0.00000 -0.00179 -0.00186 1.83860 A45 1.70381 0.00003 0.00000 -0.00360 -0.00355 1.70027 A46 1.65602 -0.00001 0.00000 -0.00920 -0.00928 1.64674 A47 1.73182 -0.00002 0.00000 0.00243 0.00246 1.73428 A48 2.09804 0.00002 0.00000 0.00666 0.00651 2.10455 A49 2.07715 0.00001 0.00000 -0.00021 -0.00021 2.07694 A50 2.02598 -0.00003 0.00000 -0.00196 -0.00187 2.02410 D1 2.38642 -0.00004 0.00000 -0.00563 -0.00562 2.38080 D2 -1.77349 -0.00011 0.00000 -0.00530 -0.00530 -1.77879 D3 0.31058 -0.00001 0.00000 -0.00469 -0.00467 0.30592 D4 -2.37355 -0.00002 0.00000 -0.00523 -0.00524 -2.37879 D5 1.78429 -0.00008 0.00000 -0.00391 -0.00391 1.78038 D6 -0.30045 0.00002 0.00000 -0.00367 -0.00369 -0.30414 D7 -0.00008 -0.00001 0.00000 0.00021 0.00021 0.00014 D8 2.60152 -0.00006 0.00000 -0.00769 -0.00766 2.59386 D9 -1.75746 0.00002 0.00000 -0.01234 -0.01227 -1.76973 D10 -2.58453 -0.00001 0.00000 -0.00625 -0.00628 -2.59081 D11 0.01706 -0.00006 0.00000 -0.01415 -0.01415 0.00291 D12 1.94127 0.00002 0.00000 -0.01880 -0.01876 1.92251 D13 1.79093 -0.00005 0.00000 -0.01454 -0.01460 1.77632 D14 -1.89066 -0.00010 0.00000 -0.02244 -0.02248 -1.91314 D15 0.03355 -0.00002 0.00000 -0.02708 -0.02708 0.00646 D16 0.17644 0.00000 0.00000 0.01064 0.01066 0.18710 D17 -2.47508 0.00000 0.00000 0.00477 0.00479 -2.47029 D18 2.14939 0.00004 0.00000 0.01177 0.01165 2.16104 D19 0.96786 0.00003 0.00000 0.02318 0.02317 0.99104 D20 -1.15086 0.00001 0.00000 0.01893 0.01903 -1.13183 D21 3.08254 0.00004 0.00000 0.02260 0.02262 3.10516 D22 -3.06557 0.00001 0.00000 0.02048 0.02048 -3.04509 D23 1.09889 -0.00001 0.00000 0.01623 0.01634 1.11523 D24 -0.95089 0.00002 0.00000 0.01991 0.01993 -0.93097 D25 -1.02665 -0.00003 0.00000 0.02021 0.02022 -1.00643 D26 3.13782 -0.00005 0.00000 0.01596 0.01607 -3.12929 D27 1.08803 -0.00002 0.00000 0.01964 0.01966 1.10770 D28 -0.20286 -0.00001 0.00000 0.01123 0.01121 -0.19165 D29 2.46433 -0.00003 0.00000 0.00417 0.00415 2.46849 D30 -2.17481 -0.00001 0.00000 0.01001 0.01014 -2.16468 D31 -1.02588 0.00004 0.00000 0.02396 0.02396 -1.00192 D32 1.10198 0.00004 0.00000 0.02065 0.02056 1.12254 D33 -3.13901 0.00004 0.00000 0.02330 0.02328 -3.11573 D34 3.01235 0.00001 0.00000 0.02251 0.02251 3.03486 D35 -1.14298 0.00001 0.00000 0.01920 0.01911 -1.12387 D36 0.89922 0.00001 0.00000 0.02185 0.02183 0.92105 D37 0.97341 0.00003 0.00000 0.02296 0.02294 0.99635 D38 3.10127 0.00003 0.00000 0.01965 0.01954 3.12081 D39 -1.13972 0.00003 0.00000 0.02230 0.02226 -1.11746 D40 0.01308 -0.00001 0.00000 -0.01051 -0.01051 0.00256 D41 2.90322 0.00000 0.00000 -0.00750 -0.00750 2.89572 D42 -2.88173 -0.00001 0.00000 -0.00958 -0.00959 -2.89132 D43 0.00841 0.00000 0.00000 -0.00657 -0.00657 0.00184 D44 -1.16052 0.00001 0.00000 0.00622 0.00628 -1.15424 D45 0.58850 0.00002 0.00000 -0.00527 -0.00535 0.58315 D46 -2.99348 0.00001 0.00000 0.00561 0.00560 -2.98788 D47 1.73308 0.00001 0.00000 0.00550 0.00557 1.73865 D48 -2.80108 0.00002 0.00000 -0.00599 -0.00606 -2.80715 D49 -0.09988 0.00002 0.00000 0.00489 0.00488 -0.09499 D50 1.14548 -0.00001 0.00000 0.00474 0.00468 1.15016 D51 -0.57095 -0.00004 0.00000 -0.00854 -0.00846 -0.57941 D52 2.98299 -0.00001 0.00000 0.00309 0.00311 2.98610 D53 -1.74397 -0.00002 0.00000 0.00193 0.00186 -1.74211 D54 2.82279 -0.00005 0.00000 -0.01135 -0.01128 2.81151 D55 0.09354 -0.00002 0.00000 0.00028 0.00029 0.09383 D56 -1.25332 0.00003 0.00000 0.03218 0.03225 -1.22107 D57 0.91962 0.00003 0.00000 0.03406 0.03408 0.95370 D58 2.91834 0.00002 0.00000 0.03449 0.03457 2.95291 D59 0.49547 0.00006 0.00000 0.04422 0.04422 0.53969 D60 2.66841 0.00006 0.00000 0.04610 0.04604 2.71445 D61 -1.61605 0.00005 0.00000 0.04652 0.04653 -1.56952 D62 -3.04629 0.00004 0.00000 0.03271 0.03274 -3.01355 D63 -0.87335 0.00004 0.00000 0.03459 0.03456 -0.83879 D64 1.12537 0.00003 0.00000 0.03501 0.03505 1.16043 D65 0.07086 -0.00005 0.00000 -0.05641 -0.05641 0.01445 D66 2.24188 -0.00006 0.00000 -0.05967 -0.05972 2.18217 D67 -2.02094 -0.00006 0.00000 -0.06108 -0.06106 -2.08200 D68 -2.09271 -0.00004 0.00000 -0.05952 -0.05946 -2.15217 D69 0.07832 -0.00005 0.00000 -0.06277 -0.06277 0.01555 D70 2.09868 -0.00004 0.00000 -0.06419 -0.06411 2.03457 D71 2.17353 -0.00005 0.00000 -0.06068 -0.06070 2.11283 D72 -1.93863 -0.00006 0.00000 -0.06394 -0.06401 -2.00264 D73 0.08173 -0.00005 0.00000 -0.06535 -0.06535 0.01638 D74 1.17258 0.00004 0.00000 0.03311 0.03303 1.20562 D75 -0.60341 0.00001 0.00000 0.04159 0.04160 -0.56182 D76 2.96619 0.00000 0.00000 0.03067 0.03064 2.99683 D77 -1.00376 0.00004 0.00000 0.03441 0.03440 -0.96936 D78 -2.77975 0.00001 0.00000 0.04290 0.04296 -2.73679 D79 0.78984 0.00000 0.00000 0.03198 0.03201 0.82185 D80 -3.00558 0.00005 0.00000 0.03639 0.03631 -2.96927 D81 1.50161 0.00002 0.00000 0.04487 0.04487 1.54648 D82 -1.21198 0.00002 0.00000 0.03395 0.03392 -1.17806 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.105115 0.001800 NO RMS Displacement 0.022721 0.001200 NO Predicted change in Energy=-3.446783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059454 -0.075501 -0.155318 2 6 0 -1.805009 0.608298 -1.200739 3 6 0 -1.801753 -0.774832 -1.195878 4 1 0 0.361363 -0.070327 0.895745 5 1 0 -2.134317 1.258655 -1.999530 6 1 0 -2.127571 -1.433277 -1.989390 7 1 0 0.946236 -0.077700 -0.813877 8 8 0 -0.738350 -1.221790 -0.415376 9 8 0 -0.741092 1.065961 -0.426236 10 6 0 -3.302990 0.624495 1.200637 11 6 0 -3.308579 -0.786844 1.201738 12 6 0 -3.631598 -1.447593 0.030936 13 6 0 -4.633505 -0.858292 -0.940025 14 6 0 -4.637101 0.699546 -0.932830 15 6 0 -3.623956 1.284897 0.028987 16 1 0 -2.834232 1.163063 2.020347 17 1 0 -2.845554 -1.327668 2.023234 18 1 0 -3.497113 -2.526992 -0.020081 19 1 0 -4.453073 -1.246536 -1.951545 20 1 0 -4.474187 1.097294 -1.943473 21 1 0 -3.483029 2.363312 -0.024790 22 1 0 -5.632857 1.057193 -0.636648 23 1 0 -5.632314 -1.223095 -0.663507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244261 0.000000 3 C 2.244085 1.383142 0.000000 4 H 1.093577 3.090137 3.090353 0.000000 5 H 3.161284 1.081423 2.211679 4.046878 0.000000 6 H 3.160768 2.212249 1.081374 4.046781 2.691960 7 H 1.104576 2.861749 2.860657 1.806915 3.561098 8 O 1.420598 2.259153 1.392759 2.062590 3.257433 9 O 1.420284 1.393280 2.259617 2.062569 2.110322 10 C 3.692511 2.830338 3.155173 3.742088 3.465404 11 C 3.700169 3.158961 2.831825 3.751733 3.976313 12 C 3.942231 3.013326 2.303479 4.311437 3.699786 13 C 4.822073 3.196756 2.844512 5.379559 3.442377 14 C 4.823157 2.846198 3.206584 5.377828 2.777477 15 C 3.930923 2.297515 3.010515 4.297751 2.516862 16 H 3.826353 3.426727 3.894298 3.605247 4.081474 17 H 3.840974 3.901884 3.428969 3.624425 4.835034 18 H 4.321719 3.753293 2.706808 4.664952 4.484033 19 H 4.996063 3.319090 2.796969 5.715708 3.413929 20 H 5.012668 2.813411 3.347485 5.727743 2.346097 21 H 4.302794 2.697904 3.747811 4.642126 2.634178 22 H 5.823837 3.895141 4.283271 6.288895 3.760029 23 H 5.828503 4.276784 3.893271 6.299548 4.492218 6 7 8 9 10 6 H 0.000000 7 H 3.559173 0.000000 8 O 2.110019 2.074988 0.000000 9 O 3.257602 2.074923 2.287778 0.000000 10 C 3.973954 4.754711 3.549316 3.066746 0.000000 11 C 3.463518 4.761202 3.067623 3.560221 1.411350 12 C 2.518734 4.852513 2.936165 3.857717 2.402027 13 C 2.776955 5.635491 3.947103 4.372369 2.924271 14 C 3.458756 5.638432 4.377161 3.945856 2.517372 15 C 3.701552 4.842907 3.848071 2.926784 1.382720 16 H 4.828908 4.885106 4.001624 3.221247 1.087067 17 H 4.077721 4.897887 3.224646 4.019717 2.167223 18 H 2.636292 5.135416 3.077431 4.546419 3.385219 19 H 2.333294 5.640302 4.019899 4.631739 3.841835 20 H 3.451450 5.660175 4.655073 4.029762 3.388314 21 H 4.484531 5.118554 4.531973 3.059820 2.134847 22 H 4.507703 6.678612 5.403602 4.896295 2.998520 23 H 3.753047 6.679211 4.900250 5.405564 3.509184 11 12 13 14 15 11 C 0.000000 12 C 1.382645 0.000000 13 C 2.519461 1.514549 0.000000 14 C 2.920737 2.559313 1.557859 0.000000 15 C 2.401440 2.732501 2.559577 1.514658 0.000000 16 H 2.167317 3.377732 4.010869 3.490908 2.145699 17 H 1.087078 2.145110 3.492562 4.007187 3.377636 18 H 2.134597 1.088940 2.218613 3.541642 3.814314 19 H 3.385908 2.155336 1.098390 2.204287 3.319351 20 H 3.847203 3.329369 2.203772 1.098247 2.156081 21 H 3.385009 3.814208 3.541185 2.219130 1.088914 22 H 3.490330 3.274853 2.181703 1.098711 2.128521 23 H 3.011511 2.129675 1.098709 2.181635 3.286803 16 17 18 19 20 16 H 0.000000 17 H 2.490759 0.000000 18 H 4.268403 2.457243 0.000000 19 H 4.919628 4.288305 2.506787 0.000000 20 H 4.290181 4.926221 4.217767 2.343939 0.000000 21 H 2.458480 4.268971 4.890327 4.205279 2.503306 22 H 3.860457 4.531180 4.217575 2.903104 1.746974 23 H 4.552591 3.872408 2.583259 1.746482 2.892020 21 22 23 21 H 0.000000 22 H 2.588837 0.000000 23 H 4.229622 2.280447 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 2.588226 0.000065 0.206030 2 6 0 0.755103 0.690937 -0.888987 3 6 0 0.756249 -0.692205 -0.889661 4 1 0 2.860246 0.000544 1.265235 5 1 0 0.449483 1.345010 -1.694133 6 1 0 0.452102 -1.346949 -1.694754 7 1 0 3.493305 -0.000848 -0.427153 8 8 0 1.796476 -1.143937 -0.081179 9 8 0 1.797304 1.143840 -0.082808 10 6 0 -0.810280 0.699776 1.469045 11 6 0 -0.817909 -0.711546 1.464247 12 6 0 -1.108573 -1.367079 0.282089 13 6 0 -2.081731 -0.772333 -0.714455 14 6 0 -2.083309 0.785467 -0.701029 15 6 0 -1.096983 1.365381 0.291469 16 1 0 -0.364163 1.234318 2.303886 17 1 0 -0.379113 -1.256385 2.296321 18 1 0 -0.974235 -2.446470 0.230512 19 1 0 -1.873270 -1.156780 -1.722029 20 1 0 -1.891263 1.187028 -1.705027 21 1 0 -0.953053 2.443786 0.246091 22 1 0 -3.086544 1.143453 -0.431716 23 1 0 -3.088491 -1.136707 -0.467822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538554 0.9991020 0.9274596 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 649.1759976213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006774 0.000335 -0.001627 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584679 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000051758 -0.000049968 0.000015711 2 6 -0.000017425 0.000303409 0.000081225 3 6 0.000052856 -0.000306296 0.000011120 4 1 -0.000048017 -0.000004980 -0.000004502 5 1 0.000038839 0.000018129 -0.000020650 6 1 -0.000033823 -0.000014140 0.000008168 7 1 -0.000014480 0.000004048 -0.000004368 8 8 -0.000011501 0.000010091 -0.000003209 9 8 -0.000033670 0.000026991 -0.000058382 10 6 -0.000016793 -0.000042689 0.000132704 11 6 0.000002366 0.000022338 0.000090106 12 6 0.000027584 -0.000071014 -0.000060414 13 6 -0.000021302 0.000084699 -0.000009384 14 6 0.000032141 -0.000089559 -0.000035937 15 6 0.000004707 0.000100848 -0.000112428 16 1 0.000020857 -0.000006962 -0.000010785 17 1 0.000022678 0.000000667 -0.000009013 18 1 0.000004854 -0.000002970 -0.000027417 19 1 -0.000012169 0.000021816 -0.000008406 20 1 0.000018107 -0.000011956 -0.000010893 21 1 -0.000045152 0.000008274 0.000010206 22 1 -0.000017008 -0.000024181 -0.000007076 23 1 -0.000005408 0.000023405 0.000033624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306296 RMS 0.000065904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248495 RMS 0.000030373 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03827 0.00066 0.00301 0.00351 0.00487 Eigenvalues --- 0.01339 0.01443 0.01495 0.01617 0.02300 Eigenvalues --- 0.02432 0.02503 0.02818 0.03192 0.03519 Eigenvalues --- 0.03628 0.04079 0.04362 0.04674 0.05135 Eigenvalues --- 0.05197 0.05462 0.06496 0.07196 0.07464 Eigenvalues --- 0.07505 0.07960 0.08516 0.09085 0.09564 Eigenvalues --- 0.10162 0.10356 0.10661 0.11280 0.11809 Eigenvalues --- 0.11871 0.12639 0.14567 0.18660 0.18893 Eigenvalues --- 0.24253 0.25506 0.25874 0.25893 0.28655 Eigenvalues --- 0.29251 0.29885 0.30415 0.31510 0.31915 Eigenvalues --- 0.31991 0.32799 0.34027 0.35270 0.35274 Eigenvalues --- 0.35973 0.36067 0.38133 0.38793 0.39430 Eigenvalues --- 0.41530 0.41619 0.43848 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56465 0.56319 -0.17355 0.17270 0.15550 D17 R5 D51 D45 D13 1 -0.15511 -0.12084 0.11697 -0.11611 -0.11486 RFO step: Lambda0=1.059153741D-07 Lambda=-3.46957947D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00521293 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06656 -0.00002 0.00000 -0.00006 -0.00006 2.06650 R2 2.08735 -0.00001 0.00000 -0.00007 -0.00007 2.08728 R3 2.68454 0.00001 0.00000 -0.00004 -0.00003 2.68451 R4 2.68395 0.00007 0.00000 0.00039 0.00039 2.68434 R5 2.61376 0.00025 0.00000 0.00055 0.00055 2.61431 R6 2.04359 0.00001 0.00000 -0.00002 -0.00002 2.04357 R7 2.63292 -0.00006 0.00000 -0.00080 -0.00080 2.63212 R8 4.34168 0.00001 0.00000 0.00542 0.00542 4.34709 R9 2.04350 0.00001 0.00000 0.00006 0.00006 2.04356 R10 2.63193 -0.00004 0.00000 0.00012 0.00012 2.63205 R11 4.35294 -0.00004 0.00000 -0.00343 -0.00343 4.34952 R12 2.66706 0.00002 0.00000 0.00018 0.00018 2.66725 R13 2.61296 0.00014 0.00000 0.00011 0.00011 2.61307 R14 2.05426 0.00000 0.00000 0.00002 0.00002 2.05427 R15 2.61282 0.00009 0.00000 0.00020 0.00020 2.61303 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86208 0.00004 0.00000 0.00009 0.00009 2.86217 R18 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05778 R19 2.94393 -0.00006 0.00000 -0.00025 -0.00025 2.94368 R20 2.07566 0.00000 0.00000 -0.00012 -0.00012 2.07554 R21 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R22 2.86229 0.00003 0.00000 -0.00009 -0.00010 2.86219 R23 2.07539 0.00001 0.00000 0.00013 0.00013 2.07552 R24 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R25 2.05775 0.00000 0.00000 0.00003 0.00003 2.05777 A1 1.92986 0.00003 0.00000 0.00026 0.00026 1.93013 A2 1.91220 -0.00003 0.00000 -0.00009 -0.00009 1.91210 A3 1.91255 -0.00003 0.00000 -0.00036 -0.00036 1.91219 A4 1.91784 -0.00001 0.00000 0.00015 0.00015 1.91799 A5 1.91813 -0.00002 0.00000 -0.00016 -0.00016 1.91797 A6 1.87238 0.00005 0.00000 0.00019 0.00018 1.87257 A7 2.22018 0.00000 0.00000 0.00067 0.00067 2.22085 A8 1.90152 -0.00001 0.00000 -0.00001 -0.00001 1.90150 A9 1.86970 -0.00002 0.00000 -0.00102 -0.00103 1.86867 A10 2.03263 0.00001 0.00000 0.00004 0.00004 2.03267 A11 1.54796 0.00002 0.00000 -0.00205 -0.00204 1.54592 A12 1.78266 0.00003 0.00000 0.00212 0.00213 1.78479 A13 2.22132 0.00000 0.00000 -0.00034 -0.00034 2.22098 A14 1.90147 -0.00001 0.00000 0.00012 0.00012 1.90159 A15 1.86718 0.00000 0.00000 0.00088 0.00087 1.86804 A16 2.03294 0.00001 0.00000 -0.00028 -0.00027 2.03266 A17 1.54442 -0.00001 0.00000 0.00136 0.00136 1.54578 A18 1.78681 0.00001 0.00000 -0.00160 -0.00159 1.78522 A19 1.84672 -0.00001 0.00000 0.00032 0.00032 1.84703 A20 1.84673 -0.00002 0.00000 0.00040 0.00040 1.84713 A21 2.06843 0.00000 0.00000 0.00043 0.00042 2.06886 A22 2.09041 0.00000 0.00000 -0.00015 -0.00015 2.09026 A23 2.09720 0.00000 0.00000 -0.00049 -0.00049 2.09670 A24 2.06934 0.00000 0.00000 -0.00040 -0.00040 2.06894 A25 2.09025 0.00000 0.00000 -0.00001 0.00000 2.09024 A26 2.09632 0.00000 0.00000 0.00032 0.00032 2.09664 A27 1.69696 0.00002 0.00000 0.00148 0.00148 1.69845 A28 1.64128 -0.00001 0.00000 0.00233 0.00233 1.64360 A29 1.73802 -0.00002 0.00000 -0.00151 -0.00151 1.73651 A30 2.10769 -0.00002 0.00000 -0.00148 -0.00149 2.10620 A31 2.07661 0.00001 0.00000 0.00036 0.00036 2.07697 A32 2.02344 0.00002 0.00000 0.00014 0.00015 2.02359 A33 1.96888 0.00003 0.00000 0.00028 0.00025 1.96913 A34 1.92217 0.00000 0.00000 0.00053 0.00054 1.92271 A35 1.88687 -0.00001 0.00000 -0.00088 -0.00087 1.88600 A36 1.93702 -0.00003 0.00000 -0.00030 -0.00029 1.93673 A37 1.90579 -0.00002 0.00000 -0.00012 -0.00011 1.90568 A38 1.83770 0.00002 0.00000 0.00048 0.00047 1.83817 A39 1.96909 0.00002 0.00000 0.00007 0.00004 1.96912 A40 1.93646 0.00000 0.00000 0.00022 0.00023 1.93669 A41 1.90588 -0.00003 0.00000 -0.00020 -0.00019 1.90569 A42 1.92321 0.00000 0.00000 -0.00047 -0.00046 1.92275 A43 1.88519 0.00000 0.00000 0.00075 0.00075 1.88594 A44 1.83860 0.00001 0.00000 -0.00037 -0.00037 1.83823 A45 1.70027 0.00001 0.00000 -0.00134 -0.00134 1.69893 A46 1.64674 -0.00001 0.00000 -0.00261 -0.00261 1.64413 A47 1.73428 0.00001 0.00000 0.00151 0.00151 1.73579 A48 2.10455 -0.00002 0.00000 0.00144 0.00143 2.10598 A49 2.07694 0.00000 0.00000 0.00005 0.00005 2.07699 A50 2.02410 0.00002 0.00000 -0.00045 -0.00044 2.02366 D1 2.38080 -0.00001 0.00000 -0.00388 -0.00388 2.37692 D2 -1.77879 0.00000 0.00000 -0.00351 -0.00351 -1.78230 D3 0.30592 0.00000 0.00000 -0.00351 -0.00350 0.30241 D4 -2.37879 0.00002 0.00000 0.00211 0.00211 -2.37668 D5 1.78038 0.00001 0.00000 0.00211 0.00211 1.78249 D6 -0.30414 0.00000 0.00000 0.00191 0.00191 -0.30223 D7 0.00014 -0.00002 0.00000 -0.00022 -0.00022 -0.00008 D8 2.59386 -0.00001 0.00000 -0.00125 -0.00125 2.59261 D9 -1.76973 -0.00001 0.00000 -0.00262 -0.00261 -1.77234 D10 -2.59081 0.00000 0.00000 -0.00156 -0.00156 -2.59237 D11 0.00291 0.00001 0.00000 -0.00259 -0.00259 0.00032 D12 1.92251 0.00001 0.00000 -0.00395 -0.00395 1.91856 D13 1.77632 -0.00002 0.00000 -0.00351 -0.00351 1.77281 D14 -1.91314 -0.00001 0.00000 -0.00454 -0.00454 -1.91768 D15 0.00646 -0.00001 0.00000 -0.00590 -0.00590 0.00056 D16 0.18710 -0.00002 0.00000 0.00036 0.00036 0.18746 D17 -2.47029 0.00000 0.00000 -0.00104 -0.00104 -2.47133 D18 2.16104 -0.00003 0.00000 0.00020 0.00019 2.16123 D19 0.99104 0.00000 0.00000 0.00497 0.00497 0.99601 D20 -1.13183 0.00003 0.00000 0.00425 0.00425 -1.12758 D21 3.10516 0.00001 0.00000 0.00504 0.00504 3.11020 D22 -3.04509 0.00000 0.00000 0.00470 0.00470 -3.04039 D23 1.11523 0.00003 0.00000 0.00397 0.00398 1.11920 D24 -0.93097 0.00001 0.00000 0.00476 0.00476 -0.92621 D25 -1.00643 0.00001 0.00000 0.00445 0.00445 -1.00198 D26 -3.12929 0.00004 0.00000 0.00372 0.00372 -3.12557 D27 1.10770 0.00002 0.00000 0.00451 0.00451 1.11221 D28 -0.19165 0.00000 0.00000 0.00370 0.00370 -0.18795 D29 2.46849 0.00000 0.00000 0.00276 0.00276 2.47124 D30 -2.16468 0.00000 0.00000 0.00342 0.00342 -2.16125 D31 -1.00192 0.00000 0.00000 0.00498 0.00498 -0.99693 D32 1.12254 -0.00002 0.00000 0.00416 0.00416 1.12670 D33 -3.11573 -0.00001 0.00000 0.00458 0.00458 -3.11114 D34 3.03486 0.00000 0.00000 0.00465 0.00465 3.03951 D35 -1.12387 -0.00002 0.00000 0.00384 0.00383 -1.12004 D36 0.92105 -0.00001 0.00000 0.00426 0.00425 0.92530 D37 0.99635 -0.00001 0.00000 0.00475 0.00475 1.00110 D38 3.12081 -0.00003 0.00000 0.00393 0.00393 3.12473 D39 -1.11746 -0.00002 0.00000 0.00435 0.00435 -1.11311 D40 0.00256 -0.00001 0.00000 -0.00239 -0.00239 0.00017 D41 2.89572 -0.00001 0.00000 -0.00271 -0.00271 2.89301 D42 -2.89132 0.00000 0.00000 -0.00135 -0.00135 -2.89267 D43 0.00184 0.00000 0.00000 -0.00166 -0.00166 0.00018 D44 -1.15424 0.00000 0.00000 0.00169 0.00169 -1.15254 D45 0.58315 -0.00001 0.00000 -0.00190 -0.00190 0.58125 D46 -2.98788 -0.00002 0.00000 0.00072 0.00072 -2.98716 D47 1.73865 -0.00001 0.00000 0.00070 0.00070 1.73935 D48 -2.80715 -0.00002 0.00000 -0.00290 -0.00290 -2.81005 D49 -0.09499 -0.00002 0.00000 -0.00028 -0.00028 -0.09527 D50 1.15016 0.00002 0.00000 0.00182 0.00182 1.15198 D51 -0.57941 0.00002 0.00000 -0.00153 -0.00153 -0.58094 D52 2.98610 0.00001 0.00000 0.00104 0.00104 2.98714 D53 -1.74211 0.00002 0.00000 0.00218 0.00218 -1.73992 D54 2.81151 0.00002 0.00000 -0.00117 -0.00116 2.81035 D55 0.09383 0.00001 0.00000 0.00140 0.00140 0.09524 D56 -1.22107 -0.00001 0.00000 0.00718 0.00718 -1.21389 D57 0.95370 -0.00002 0.00000 0.00739 0.00739 0.96109 D58 2.95291 0.00000 0.00000 0.00775 0.00776 2.96067 D59 0.53969 0.00001 0.00000 0.01009 0.01009 0.54978 D60 2.71445 0.00000 0.00000 0.01031 0.01030 2.72475 D61 -1.56952 0.00002 0.00000 0.01067 0.01067 -1.55885 D62 -3.01355 0.00001 0.00000 0.00766 0.00766 -3.00589 D63 -0.83879 0.00000 0.00000 0.00788 0.00787 -0.83092 D64 1.16043 0.00002 0.00000 0.00824 0.00824 1.16866 D65 0.01445 -0.00001 0.00000 -0.01338 -0.01339 0.00106 D66 2.18217 0.00000 0.00000 -0.01379 -0.01379 2.16837 D67 -2.08200 -0.00001 0.00000 -0.01423 -0.01423 -2.09623 D68 -2.15217 -0.00002 0.00000 -0.01406 -0.01406 -2.16623 D69 0.01555 -0.00001 0.00000 -0.01446 -0.01446 0.00108 D70 2.03457 -0.00002 0.00000 -0.01490 -0.01490 2.01967 D71 2.11283 -0.00001 0.00000 -0.01440 -0.01440 2.09843 D72 -2.00264 0.00000 0.00000 -0.01480 -0.01480 -2.01744 D73 0.01638 -0.00001 0.00000 -0.01524 -0.01524 0.00114 D74 1.20562 0.00002 0.00000 0.00749 0.00748 1.21310 D75 -0.56182 0.00002 0.00000 0.01040 0.01040 -0.55142 D76 2.99683 0.00003 0.00000 0.00776 0.00776 3.00458 D77 -0.96936 0.00001 0.00000 0.00751 0.00751 -0.96185 D78 -2.73679 0.00001 0.00000 0.01042 0.01042 -2.72637 D79 0.82185 0.00001 0.00000 0.00778 0.00778 0.82963 D80 -2.96927 -0.00001 0.00000 0.00778 0.00778 -2.96149 D81 1.54648 -0.00001 0.00000 0.01070 0.01069 1.55717 D82 -1.17806 0.00000 0.00000 0.00805 0.00805 -1.17001 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.024766 0.001800 NO RMS Displacement 0.005213 0.001200 NO Predicted change in Energy=-1.688840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059243 -0.079085 -0.154918 2 6 0 -1.803634 0.611279 -1.199208 3 6 0 -1.802802 -0.772153 -1.198815 4 1 0 0.358425 -0.078551 0.896906 5 1 0 -2.132094 1.265357 -1.995288 6 1 0 -2.130507 -1.427188 -1.994412 7 1 0 0.947525 -0.078917 -0.811397 8 8 0 -0.738754 -1.223668 -0.421711 9 8 0 -0.739824 1.064418 -0.422663 10 6 0 -3.305348 0.625289 1.201091 11 6 0 -3.305672 -0.786156 1.201429 12 6 0 -3.627981 -1.447037 0.030377 13 6 0 -4.635169 -0.859639 -0.936341 14 6 0 -4.635526 0.698089 -0.936121 15 6 0 -3.627571 1.285666 0.029704 16 1 0 -2.838502 1.165021 2.021139 17 1 0 -2.839211 -1.325690 2.021829 18 1 0 -3.490717 -2.526015 -0.021871 19 1 0 -4.463067 -1.252459 -1.947476 20 1 0 -4.464697 1.091231 -1.947337 21 1 0 -3.489873 2.364556 -0.023191 22 1 0 -5.632783 1.058932 -0.648944 23 1 0 -5.632588 -1.221013 -0.650402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244428 0.000000 3 C 2.244388 1.383433 0.000000 4 H 1.093547 3.089346 3.089343 0.000000 5 H 3.161715 1.081410 2.212295 4.046425 0.000000 6 H 3.161664 2.212362 1.081404 4.046396 2.692546 7 H 1.104540 2.862804 2.862686 1.807025 3.562685 8 O 1.420580 2.259536 1.392823 2.062486 3.257727 9 O 1.420491 1.392856 2.259497 2.062472 2.109962 10 C 3.695318 2.831391 3.157537 3.743147 3.464542 11 C 3.696252 3.157847 2.831957 3.744202 3.975549 12 C 3.937163 3.012770 2.301665 4.302913 3.701092 13 C 4.822591 3.201607 2.845847 5.376511 3.449980 14 C 4.822358 2.845410 3.202334 5.376124 2.776833 15 C 3.935636 2.300383 3.012251 4.301313 2.517430 16 H 3.831443 3.427566 3.897874 3.609808 4.079309 17 H 3.833183 3.898634 3.428278 3.611881 4.832263 18 H 4.313628 3.751664 2.703754 4.652970 4.484945 19 H 5.004134 3.332568 2.805030 5.719734 3.431490 20 H 5.004842 2.805585 3.334392 5.720194 2.339585 21 H 4.311027 2.701924 3.750632 4.650241 2.634571 22 H 5.825659 3.894298 4.280652 6.291112 3.756338 23 H 5.826358 4.280113 3.894803 6.292187 4.499358 6 7 8 9 10 6 H 0.000000 7 H 3.562533 0.000000 8 O 2.109924 2.075054 0.000000 9 O 3.257682 2.074964 2.288087 0.000000 10 C 3.975444 4.757409 3.555212 3.067788 0.000000 11 C 3.464871 4.758292 3.068398 3.556103 1.411445 12 C 2.518451 4.849288 2.932901 3.854102 2.401916 13 C 2.777581 5.638405 3.947076 4.374879 2.922679 14 C 3.451362 5.638240 4.375225 3.946432 2.518402 15 C 3.701056 4.847787 3.853024 2.931325 1.382777 16 H 4.831713 4.889237 4.010274 3.222846 1.087075 17 H 4.079553 4.890908 3.223851 4.011930 2.167306 18 H 2.636003 5.129292 3.070713 4.540843 3.385368 19 H 2.339567 5.651759 4.024834 4.642791 3.844441 20 H 3.434107 5.652588 4.644237 4.024926 3.387299 21 H 4.484518 5.126629 4.539033 3.068012 2.134939 22 H 4.500779 6.679936 5.404943 4.898191 3.004601 23 H 3.756787 6.680434 4.899175 5.405016 3.500415 11 12 13 14 15 11 C 0.000000 12 C 1.382754 0.000000 13 C 2.518535 1.514598 0.000000 14 C 2.922432 2.559459 1.557728 0.000000 15 C 2.401875 2.732703 2.559459 1.514608 0.000000 16 H 2.167318 3.377759 4.009232 3.491805 2.145460 17 H 1.087078 2.145405 3.491910 4.008976 3.377759 18 H 2.134904 1.088929 2.218746 3.541368 3.814485 19 H 3.387123 2.155721 1.098326 2.203910 3.324059 20 H 3.844820 3.324793 2.203876 1.098318 2.155754 21 H 3.385352 3.814470 3.541324 2.218800 1.088927 22 H 3.499096 3.280333 2.181455 1.098726 2.129048 23 H 3.005481 2.129083 1.098726 2.181449 3.281170 16 17 18 19 20 16 H 0.000000 17 H 2.490712 0.000000 18 H 4.268843 2.458037 0.000000 19 H 4.922735 4.289248 2.505067 0.000000 20 H 4.289377 4.923209 4.211950 2.343691 0.000000 21 H 2.458139 4.268885 4.890571 4.211030 2.504791 22 H 3.866342 4.541309 4.222974 2.897749 1.746795 23 H 4.542819 3.867134 2.585670 1.746760 2.896978 21 22 23 21 H 0.000000 22 H 2.586172 0.000000 23 H 4.223852 2.279946 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 2.587842 -0.000108 0.207208 2 6 0 0.755827 0.691782 -0.889364 3 6 0 0.756035 -0.691651 -0.889847 4 1 0 2.856888 -0.000381 1.267141 5 1 0 0.450508 1.346518 -1.694067 6 1 0 0.450876 -1.346027 -1.694896 7 1 0 3.494494 0.000069 -0.423657 8 8 0 1.797275 -1.144152 -0.082992 9 8 0 1.797246 1.143934 -0.082485 10 6 0 -0.813760 0.704955 1.467116 11 6 0 -0.814720 -0.706490 1.466526 12 6 0 -1.103774 -1.366476 0.286325 13 6 0 -2.082706 -0.777997 -0.708357 14 6 0 -2.082380 0.779730 -0.707134 15 6 0 -1.102134 1.366226 0.287440 16 1 0 -0.370266 1.243949 2.300501 17 1 0 -0.372098 -1.246762 2.299551 18 1 0 -0.965553 -2.445484 0.237313 19 1 0 -1.881996 -1.170252 -1.714424 20 1 0 -1.882591 1.173438 -1.712808 21 1 0 -0.962505 2.445086 0.239198 22 1 0 -3.087265 1.140851 -0.448296 23 1 0 -3.088039 -1.139093 -0.451230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534114 0.9989636 0.9273567 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 649.1364271658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001440 0.000032 -0.000465 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586486 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.000013196 -0.000019448 0.000018452 2 6 -0.000021587 -0.000031361 -0.000007792 3 6 -0.000022848 0.000011260 -0.000018506 4 1 0.000008635 0.000001200 0.000008406 5 1 0.000013556 -0.000006463 -0.000007830 6 1 -0.000006383 0.000002595 0.000004810 7 1 -0.000007011 -0.000006102 0.000004549 8 8 0.000015282 0.000035406 0.000002042 9 8 0.000024184 0.000010401 0.000011468 10 6 0.000006218 -0.000009978 0.000002060 11 6 0.000022237 0.000012260 -0.000010291 12 6 -0.000002574 -0.000023030 0.000003415 13 6 -0.000004535 0.000030733 -0.000009934 14 6 -0.000013929 -0.000030335 -0.000006792 15 6 0.000006399 0.000021702 -0.000005418 16 1 -0.000003966 -0.000001237 0.000002411 17 1 -0.000002596 0.000000731 0.000001585 18 1 0.000007475 0.000000036 0.000000870 19 1 0.000001995 0.000006447 -0.000002820 20 1 0.000002204 -0.000007340 -0.000003763 21 1 -0.000007922 0.000001772 0.000011138 22 1 0.000000239 -0.000008787 0.000000376 23 1 -0.000001877 0.000009538 0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035406 RMS 0.000012689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032760 RMS 0.000007267 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03812 0.00061 0.00214 0.00343 0.00467 Eigenvalues --- 0.01338 0.01434 0.01496 0.01613 0.02298 Eigenvalues --- 0.02419 0.02488 0.02793 0.03189 0.03510 Eigenvalues --- 0.03631 0.04079 0.04362 0.04675 0.05110 Eigenvalues --- 0.05196 0.05460 0.06328 0.07174 0.07459 Eigenvalues --- 0.07503 0.07959 0.08513 0.09063 0.09555 Eigenvalues --- 0.10234 0.10336 0.10660 0.11345 0.11808 Eigenvalues --- 0.11871 0.12649 0.14567 0.18668 0.18885 Eigenvalues --- 0.24429 0.25495 0.25857 0.25895 0.28653 Eigenvalues --- 0.29307 0.29886 0.30415 0.31510 0.31912 Eigenvalues --- 0.31957 0.32795 0.34025 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38149 0.38793 0.39448 Eigenvalues --- 0.41530 0.41603 0.43849 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56337 -0.56301 0.17602 -0.17298 -0.15552 D17 R5 D51 D45 D13 1 0.15276 0.12092 -0.11736 0.11580 0.11550 RFO step: Lambda0=4.158378364D-10 Lambda=-1.15737922D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063611 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06650 0.00001 0.00000 0.00005 0.00005 2.06655 R2 2.08728 -0.00001 0.00000 -0.00003 -0.00003 2.08725 R3 2.68451 -0.00002 0.00000 -0.00010 -0.00010 2.68441 R4 2.68434 0.00000 0.00000 0.00003 0.00003 2.68437 R5 2.61431 -0.00003 0.00000 -0.00009 -0.00009 2.61422 R6 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R7 2.63212 0.00003 0.00000 0.00001 0.00001 2.63213 R8 4.34709 0.00001 0.00000 0.00119 0.00119 4.34829 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R10 2.63205 0.00001 0.00000 0.00007 0.00007 2.63212 R11 4.34952 -0.00002 0.00000 -0.00104 -0.00104 4.34847 R12 2.66725 -0.00001 0.00000 -0.00001 -0.00001 2.66724 R13 2.61307 0.00001 0.00000 -0.00001 -0.00001 2.61306 R14 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R15 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86217 0.00002 0.00000 0.00006 0.00006 2.86223 R18 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94368 -0.00003 0.00000 -0.00012 -0.00012 2.94356 R20 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86219 0.00002 0.00000 0.00004 0.00004 2.86223 R23 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R24 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93013 0.00000 0.00000 -0.00011 -0.00011 1.93002 A2 1.91210 0.00001 0.00000 0.00010 0.00010 1.91221 A3 1.91219 0.00001 0.00000 0.00001 0.00001 1.91220 A4 1.91799 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A5 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A6 1.87257 -0.00001 0.00000 0.00004 0.00004 1.87261 A7 2.22085 -0.00001 0.00000 0.00008 0.00008 2.22093 A8 1.90150 0.00000 0.00000 0.00005 0.00005 1.90156 A9 1.86867 0.00000 0.00000 -0.00025 -0.00025 1.86842 A10 2.03267 0.00000 0.00000 -0.00004 -0.00004 2.03263 A11 1.54592 0.00001 0.00000 0.00001 0.00001 1.54593 A12 1.78479 0.00000 0.00000 0.00008 0.00008 1.78487 A13 2.22098 0.00000 0.00000 -0.00009 -0.00009 2.22089 A14 1.90159 -0.00001 0.00000 -0.00002 -0.00002 1.90156 A15 1.86804 0.00001 0.00000 0.00030 0.00030 1.86834 A16 2.03266 0.00001 0.00000 -0.00005 -0.00005 2.03261 A17 1.54578 0.00000 0.00000 0.00024 0.00024 1.54603 A18 1.78522 -0.00001 0.00000 -0.00029 -0.00029 1.78493 A19 1.84703 0.00002 0.00000 0.00021 0.00021 1.84724 A20 1.84713 0.00000 0.00000 0.00012 0.00012 1.84725 A21 2.06886 0.00000 0.00000 0.00008 0.00008 2.06893 A22 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A23 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09669 A24 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09664 0.00000 0.00000 0.00004 0.00004 2.09669 A27 1.69845 -0.00001 0.00000 0.00009 0.00009 1.69854 A28 1.64360 0.00000 0.00000 0.00030 0.00030 1.64391 A29 1.73651 0.00000 0.00000 -0.00024 -0.00024 1.73627 A30 2.10620 0.00000 0.00000 -0.00015 -0.00015 2.10605 A31 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A32 2.02359 0.00001 0.00000 0.00010 0.00010 2.02369 A33 1.96913 0.00000 0.00000 0.00004 0.00004 1.96917 A34 1.92271 0.00000 0.00000 0.00004 0.00004 1.92275 A35 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A36 1.93673 -0.00001 0.00000 -0.00006 -0.00006 1.93667 A37 1.90568 -0.00001 0.00000 -0.00006 -0.00006 1.90562 A38 1.83817 0.00000 0.00000 0.00008 0.00008 1.83825 A39 1.96912 0.00000 0.00000 0.00005 0.00005 1.96917 A40 1.93669 -0.00001 0.00000 -0.00002 -0.00002 1.93667 A41 1.90569 -0.00001 0.00000 -0.00007 -0.00007 1.90562 A42 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A43 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A44 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A45 1.69893 -0.00001 0.00000 -0.00039 -0.00039 1.69854 A46 1.64413 0.00000 0.00000 -0.00021 -0.00021 1.64392 A47 1.73579 0.00001 0.00000 0.00039 0.00039 1.73618 A48 2.10598 0.00000 0.00000 0.00008 0.00008 2.10606 A49 2.07699 0.00000 0.00000 -0.00002 -0.00002 2.07697 A50 2.02366 0.00001 0.00000 0.00003 0.00003 2.02369 D1 2.37692 0.00000 0.00000 -0.00111 -0.00111 2.37581 D2 -1.78230 0.00000 0.00000 -0.00121 -0.00121 -1.78351 D3 0.30241 -0.00001 0.00000 -0.00121 -0.00121 0.30120 D4 -2.37668 0.00000 0.00000 0.00084 0.00084 -2.37584 D5 1.78249 0.00000 0.00000 0.00097 0.00097 1.78346 D6 -0.30223 0.00001 0.00000 0.00099 0.00099 -0.30124 D7 -0.00008 -0.00001 0.00000 0.00012 0.00012 0.00004 D8 2.59261 0.00000 0.00000 -0.00021 -0.00021 2.59240 D9 -1.77234 -0.00001 0.00000 -0.00041 -0.00041 -1.77275 D10 -2.59237 0.00000 0.00000 -0.00004 -0.00004 -2.59241 D11 0.00032 0.00000 0.00000 -0.00037 -0.00037 -0.00005 D12 1.91856 -0.00001 0.00000 -0.00058 -0.00058 1.91798 D13 1.77281 0.00000 0.00000 -0.00004 -0.00004 1.77277 D14 -1.91768 0.00001 0.00000 -0.00037 -0.00037 -1.91805 D15 0.00056 0.00000 0.00000 -0.00058 -0.00058 -0.00002 D16 0.18746 -0.00001 0.00000 -0.00039 -0.00039 0.18708 D17 -2.47133 0.00000 0.00000 -0.00057 -0.00057 -2.47190 D18 2.16123 -0.00001 0.00000 -0.00061 -0.00061 2.16062 D19 0.99601 0.00000 0.00000 0.00050 0.00050 0.99651 D20 -1.12758 0.00001 0.00000 0.00052 0.00052 -1.12706 D21 3.11020 0.00000 0.00000 0.00047 0.00047 3.11067 D22 -3.04039 0.00000 0.00000 0.00053 0.00053 -3.03986 D23 1.11920 0.00000 0.00000 0.00055 0.00055 1.11976 D24 -0.92621 0.00000 0.00000 0.00050 0.00050 -0.92570 D25 -1.00198 0.00001 0.00000 0.00050 0.00050 -1.00148 D26 -3.12557 0.00001 0.00000 0.00052 0.00052 -3.12504 D27 1.11221 0.00000 0.00000 0.00047 0.00047 1.11268 D28 -0.18795 0.00000 0.00000 0.00096 0.00096 -0.18699 D29 2.47124 0.00000 0.00000 0.00066 0.00066 2.47190 D30 -2.16125 0.00000 0.00000 0.00077 0.00077 -2.16048 D31 -0.99693 0.00000 0.00000 0.00046 0.00046 -0.99647 D32 1.12670 0.00000 0.00000 0.00038 0.00038 1.12708 D33 -3.11114 0.00000 0.00000 0.00051 0.00051 -3.11064 D34 3.03951 0.00000 0.00000 0.00040 0.00040 3.03991 D35 -1.12004 0.00000 0.00000 0.00032 0.00032 -1.11972 D36 0.92530 0.00000 0.00000 0.00045 0.00045 0.92575 D37 1.00110 -0.00001 0.00000 0.00042 0.00042 1.00152 D38 3.12473 -0.00001 0.00000 0.00034 0.00034 3.12508 D39 -1.11311 0.00000 0.00000 0.00047 0.00047 -1.11264 D40 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00002 D41 2.89301 0.00000 0.00000 0.00001 0.00001 2.89302 D42 -2.89267 -0.00001 0.00000 -0.00032 -0.00032 -2.89299 D43 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00001 D44 -1.15254 0.00000 0.00000 0.00020 0.00020 -1.15234 D45 0.58125 0.00000 0.00000 -0.00027 -0.00027 0.58098 D46 -2.98716 0.00000 0.00000 -0.00002 -0.00002 -2.98718 D47 1.73935 0.00000 0.00000 0.00037 0.00037 1.73972 D48 -2.81005 0.00000 0.00000 -0.00010 -0.00010 -2.81014 D49 -0.09527 0.00000 0.00000 0.00016 0.00016 -0.09512 D50 1.15198 0.00000 0.00000 0.00031 0.00031 1.15229 D51 -0.58094 0.00001 0.00000 -0.00007 -0.00007 -0.58101 D52 2.98714 0.00000 0.00000 0.00008 0.00008 2.98722 D53 -1.73992 0.00000 0.00000 0.00015 0.00015 -1.73977 D54 2.81035 0.00000 0.00000 -0.00023 -0.00023 2.81012 D55 0.09524 -0.00001 0.00000 -0.00008 -0.00008 0.09516 D56 -1.21389 0.00001 0.00000 0.00047 0.00047 -1.21341 D57 0.96109 0.00000 0.00000 0.00045 0.00045 0.96154 D58 2.96067 0.00001 0.00000 0.00055 0.00055 2.96122 D59 0.54978 0.00000 0.00000 0.00074 0.00074 0.55052 D60 2.72475 -0.00001 0.00000 0.00072 0.00072 2.72548 D61 -1.55885 0.00000 0.00000 0.00082 0.00082 -1.55803 D62 -3.00589 0.00000 0.00000 0.00057 0.00057 -3.00532 D63 -0.83092 0.00000 0.00000 0.00055 0.00055 -0.83037 D64 1.16866 0.00001 0.00000 0.00065 0.00065 1.16931 D65 0.00106 0.00000 0.00000 -0.00108 -0.00108 -0.00001 D66 2.16837 0.00000 0.00000 -0.00106 -0.00106 2.16731 D67 -2.09623 0.00000 0.00000 -0.00110 -0.00110 -2.09733 D68 -2.16623 0.00000 0.00000 -0.00111 -0.00111 -2.16734 D69 0.00108 0.00000 0.00000 -0.00110 -0.00110 -0.00002 D70 2.01967 0.00000 0.00000 -0.00113 -0.00113 2.01853 D71 2.09843 0.00000 0.00000 -0.00114 -0.00114 2.09729 D72 -2.01744 0.00000 0.00000 -0.00112 -0.00112 -2.01857 D73 0.00114 0.00000 0.00000 -0.00116 -0.00116 -0.00002 D74 1.21310 -0.00001 0.00000 0.00036 0.00036 1.21346 D75 -0.55142 0.00000 0.00000 0.00092 0.00092 -0.55049 D76 3.00458 0.00000 0.00000 0.00069 0.00069 3.00528 D77 -0.96185 0.00000 0.00000 0.00035 0.00035 -0.96150 D78 -2.72637 0.00001 0.00000 0.00092 0.00092 -2.72545 D79 0.82963 0.00001 0.00000 0.00068 0.00068 0.83032 D80 -2.96149 -0.00001 0.00000 0.00032 0.00032 -2.96117 D81 1.55717 0.00000 0.00000 0.00089 0.00089 1.55806 D82 -1.17001 0.00000 0.00000 0.00066 0.00066 -1.16935 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002664 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-5.766027D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058917 -0.079603 -0.154471 2 6 0 -1.803442 0.611465 -1.199473 3 6 0 -1.803080 -0.771922 -1.199313 4 1 0 0.357089 -0.079419 0.897667 5 1 0 -2.131674 1.265848 -1.995385 6 1 0 -2.130943 -1.426635 -1.995107 7 1 0 0.947893 -0.079421 -0.809987 8 8 0 -0.738971 -1.223910 -0.422500 9 8 0 -0.739608 1.064184 -0.422706 10 6 0 -3.305210 0.625478 1.200930 11 6 0 -3.304900 -0.785962 1.201152 12 6 0 -3.627350 -1.446890 0.030147 13 6 0 -4.635277 -0.859711 -0.935983 14 6 0 -4.635622 0.697956 -0.936232 15 6 0 -3.627969 1.285893 0.029721 16 1 0 -2.838564 1.165337 2.021011 17 1 0 -2.838026 -1.325355 2.021410 18 1 0 -3.489689 -2.525811 -0.022211 19 1 0 -4.463984 -1.252775 -1.947154 20 1 0 -4.464488 1.090774 -1.947527 21 1 0 -3.490751 2.364852 -0.023010 22 1 0 -5.632993 1.058820 -0.649491 23 1 0 -5.632482 -1.220927 -0.649106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244546 0.000000 3 C 2.244556 1.383387 0.000000 4 H 1.093573 3.089209 3.089209 0.000000 5 H 3.161944 1.081401 2.212286 4.046410 0.000000 6 H 3.161949 2.212271 1.081402 4.046410 2.692482 7 H 1.104527 2.863367 2.863386 1.806968 3.563516 8 O 1.420529 2.259511 1.392860 2.062534 3.257681 9 O 1.420507 1.392862 2.259508 2.062513 2.109937 10 C 3.694808 2.831508 3.157577 3.741829 3.464635 11 C 3.694851 3.157559 2.831589 3.741853 3.975454 12 C 3.936003 3.012546 2.301112 4.300968 3.701185 13 C 4.822321 3.202042 2.845768 5.375392 3.450849 14 C 4.822286 2.845701 3.202038 5.375375 2.777420 15 C 3.935941 2.301015 3.012532 4.300941 2.518006 16 H 3.831187 3.427794 3.898165 3.608811 4.079367 17 H 3.831271 3.898170 3.427895 3.608866 4.831968 18 H 4.312080 3.751250 2.703026 4.650667 4.484896 19 H 5.004666 3.333602 2.805513 5.719486 3.432995 20 H 5.004600 2.805438 3.333550 5.719447 2.339863 21 H 4.311935 2.702858 3.751170 4.650589 2.635369 22 H 5.825709 3.894620 4.280439 6.290498 3.756797 23 H 5.825745 4.280434 3.894696 6.290509 4.500242 6 7 8 9 10 6 H 0.000000 7 H 3.563527 0.000000 8 O 2.109924 2.074973 0.000000 9 O 3.257673 2.074965 2.288095 0.000000 10 C 3.975515 4.757053 3.555467 3.067731 0.000000 11 C 3.464781 4.757113 3.067904 3.555374 1.411440 12 C 2.518193 4.848571 2.932123 3.853522 2.401920 13 C 2.777559 5.638840 3.946835 4.375050 2.922543 14 C 3.450871 5.638784 4.375086 3.946740 2.518474 15 C 3.701192 4.848475 3.853560 2.931975 1.382770 16 H 4.832002 4.888888 4.010927 3.222981 1.087078 17 H 4.079538 4.889002 3.223200 4.010856 2.167303 18 H 2.635658 5.128113 3.069467 4.539979 3.385370 19 H 2.340001 5.653169 4.025063 4.643622 3.844610 20 H 3.432935 5.653071 4.643592 4.024986 3.387212 21 H 4.484820 5.127901 4.539945 3.069248 2.134918 22 H 4.500280 6.680525 5.404982 4.898640 3.005065 23 H 3.756968 6.680588 4.898756 5.404925 3.499720 11 12 13 14 15 11 C 0.000000 12 C 1.382771 0.000000 13 C 2.518469 1.514629 0.000000 14 C 2.922541 2.559465 1.557667 0.000000 15 C 2.401918 2.732783 2.559466 1.514628 0.000000 16 H 2.167304 3.377788 4.009090 3.491869 2.145444 17 H 1.087079 2.145445 3.491863 4.009088 3.377789 18 H 2.134909 1.088927 2.218837 3.541365 3.814565 19 H 3.387215 2.155773 1.098321 2.203809 3.324423 20 H 3.844602 3.324415 2.203811 1.098321 2.155769 21 H 3.385372 3.814559 3.541365 2.218839 1.088927 22 H 3.499732 3.280716 2.181347 1.098723 2.129087 23 H 3.005044 2.129084 1.098724 2.181349 3.280705 16 17 18 19 20 16 H 0.000000 17 H 2.490692 0.000000 18 H 4.268875 2.458078 0.000000 19 H 4.922966 4.289349 2.505050 0.000000 20 H 4.289345 4.922959 4.211503 2.343549 0.000000 21 H 2.458090 4.268880 4.890663 4.211501 2.505035 22 H 3.866751 4.542010 4.223365 2.897237 1.746803 23 H 4.541999 3.866724 2.585978 1.746806 2.897252 21 22 23 21 H 0.000000 22 H 2.586000 0.000000 23 H 4.223366 2.279747 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 2.587477 0.000015 0.207632 2 6 0 0.755809 0.691660 -0.889914 3 6 0 0.755832 -0.691727 -0.889909 4 1 0 2.855557 0.000007 1.267837 5 1 0 0.450542 1.346212 -1.694774 6 1 0 0.450610 -1.346270 -1.694797 7 1 0 3.494765 0.000052 -0.422294 8 8 0 1.797270 -1.144065 -0.083152 9 8 0 1.797196 1.144029 -0.083104 10 6 0 -0.813723 0.705773 1.466738 11 6 0 -0.813762 -0.705668 1.466801 12 6 0 -1.102885 -1.366385 0.287006 13 6 0 -2.082739 -0.778848 -0.707372 14 6 0 -2.082698 0.778818 -0.707446 15 6 0 -1.102828 1.366399 0.286889 16 1 0 -0.370495 1.245424 2.299844 17 1 0 -0.370574 -1.245268 2.299961 18 1 0 -0.964051 -2.445333 0.238462 19 1 0 -1.882807 -1.171841 -1.713301 20 1 0 -1.882730 1.171709 -1.713408 21 1 0 -0.963901 2.445330 0.238218 22 1 0 -3.087745 1.139896 -0.449189 23 1 0 -3.087799 -1.139851 -0.449062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533968 0.9990371 0.9274220 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 649.1431808902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 -0.000051 -0.000087 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586542 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 0.000001274 -0.000006235 0.000003062 2 6 0.000003703 0.000006174 0.000003640 3 6 0.000008004 -0.000003575 -0.000001979 4 1 -0.000001449 -0.000000652 0.000001983 5 1 0.000003763 -0.000001658 -0.000001848 6 1 -0.000000406 -0.000000134 0.000001209 7 1 -0.000000813 -0.000000438 0.000000334 8 8 -0.000005811 -0.000000940 0.000003584 9 8 -0.000006597 0.000007803 -0.000001852 10 6 -0.000001754 -0.000000382 -0.000000065 11 6 0.000002201 0.000000985 -0.000002676 12 6 -0.000003189 -0.000002220 0.000003749 13 6 0.000002620 0.000002247 -0.000002932 14 6 -0.000000805 -0.000001643 -0.000001616 15 6 -0.000000194 0.000000518 0.000000844 16 1 -0.000000121 -0.000000363 -0.000000711 17 1 0.000000260 0.000000368 -0.000000971 18 1 -0.000000234 -0.000000109 -0.000000426 19 1 0.000000914 0.000000296 -0.000001003 20 1 0.000001041 -0.000000590 -0.000001271 21 1 -0.000002786 0.000000348 0.000002168 22 1 0.000000144 0.000000308 -0.000001598 23 1 0.000000234 -0.000000106 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008004 RMS 0.000002633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007232 RMS 0.000001459 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03797 0.00082 0.00214 0.00317 0.00471 Eigenvalues --- 0.01337 0.01428 0.01495 0.01610 0.02300 Eigenvalues --- 0.02405 0.02478 0.02769 0.03189 0.03479 Eigenvalues --- 0.03625 0.04078 0.04362 0.04675 0.05085 Eigenvalues --- 0.05195 0.05460 0.06190 0.07153 0.07455 Eigenvalues --- 0.07502 0.07962 0.08510 0.09050 0.09548 Eigenvalues --- 0.10269 0.10356 0.10661 0.11392 0.11808 Eigenvalues --- 0.11872 0.12655 0.14568 0.18674 0.18880 Eigenvalues --- 0.24581 0.25494 0.25839 0.25896 0.28650 Eigenvalues --- 0.29336 0.29887 0.30414 0.31510 0.31910 Eigenvalues --- 0.31951 0.32799 0.34023 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38178 0.38793 0.39476 Eigenvalues --- 0.41530 0.41600 0.43850 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56474 0.56038 -0.17673 0.17431 0.15499 D17 R5 D51 D45 D13 1 -0.15286 -0.12082 0.11703 -0.11642 -0.11482 RFO step: Lambda0=9.123616099D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008511 RMS(Int)= 0.00000000 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 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68439 R4 2.68437 0.00001 0.00000 0.00004 0.00004 2.68441 R5 2.61422 0.00000 0.00000 0.00003 0.00003 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R8 4.34829 0.00000 0.00000 0.00006 0.00006 4.34834 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63212 -0.00001 0.00000 0.00000 0.00000 2.63212 R11 4.34847 0.00000 0.00000 -0.00013 -0.00013 4.34834 R12 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93002 0.00000 0.00000 0.00003 0.00003 1.93005 A2 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A3 1.91220 0.00000 0.00000 -0.00001 -0.00001 1.91220 A4 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A5 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A6 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A7 2.22093 0.00000 0.00000 -0.00003 -0.00003 2.22089 A8 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86839 A10 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A11 1.54593 0.00000 0.00000 0.00008 0.00008 1.54601 A12 1.78487 0.00000 0.00000 0.00000 0.00000 1.78486 A13 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22088 A14 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A15 1.86834 0.00000 0.00000 0.00003 0.00003 1.86838 A16 2.03261 0.00000 0.00000 0.00002 0.00002 2.03263 A17 1.54603 0.00000 0.00000 0.00005 0.00005 1.54608 A18 1.78493 0.00000 0.00000 -0.00010 -0.00010 1.78483 A19 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84722 A20 1.84725 0.00000 0.00000 -0.00003 -0.00003 1.84721 A21 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09667 A24 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A27 1.69854 0.00000 0.00000 -0.00003 -0.00003 1.69851 A28 1.64391 0.00000 0.00000 0.00005 0.00005 1.64396 A29 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73625 A30 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A31 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A32 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A35 1.88597 0.00000 0.00000 -0.00001 -0.00001 1.88596 A36 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A37 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A38 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A43 1.88597 0.00000 0.00000 0.00001 0.00001 1.88598 A44 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A45 1.69854 0.00000 0.00000 -0.00006 -0.00006 1.69849 A46 1.64392 0.00000 0.00000 -0.00002 -0.00002 1.64390 A47 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A48 2.10606 0.00000 0.00000 0.00003 0.00003 2.10609 A49 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A50 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 D1 2.37581 0.00000 0.00000 0.00018 0.00018 2.37599 D2 -1.78351 0.00000 0.00000 0.00022 0.00022 -1.78329 D3 0.30120 0.00000 0.00000 0.00020 0.00020 0.30140 D4 -2.37584 0.00000 0.00000 -0.00018 -0.00018 -2.37602 D5 1.78346 0.00000 0.00000 -0.00020 -0.00020 1.78326 D6 -0.30124 0.00000 0.00000 -0.00019 -0.00019 -0.30143 D7 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D8 2.59240 0.00000 0.00000 -0.00003 -0.00003 2.59237 D9 -1.77275 0.00000 0.00000 -0.00013 -0.00013 -1.77288 D10 -2.59241 0.00000 0.00000 0.00000 0.00000 -2.59242 D11 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D12 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 D13 1.77277 0.00000 0.00000 0.00002 0.00002 1.77279 D14 -1.91805 0.00000 0.00000 0.00004 0.00004 -1.91801 D15 -0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D16 0.18708 0.00000 0.00000 0.00010 0.00010 0.18718 D17 -2.47190 0.00000 0.00000 0.00016 0.00016 -2.47174 D18 2.16062 0.00000 0.00000 0.00007 0.00007 2.16068 D19 0.99651 0.00000 0.00000 0.00007 0.00007 0.99658 D20 -1.12706 0.00000 0.00000 0.00006 0.00006 -1.12700 D21 3.11067 0.00000 0.00000 0.00006 0.00006 3.11073 D22 -3.03986 0.00000 0.00000 0.00006 0.00006 -3.03980 D23 1.11976 0.00000 0.00000 0.00004 0.00004 1.11980 D24 -0.92570 0.00000 0.00000 0.00005 0.00005 -0.92566 D25 -1.00148 0.00000 0.00000 0.00009 0.00009 -1.00139 D26 -3.12504 0.00000 0.00000 0.00007 0.00007 -3.12497 D27 1.11268 0.00000 0.00000 0.00007 0.00007 1.11276 D28 -0.18699 0.00000 0.00000 -0.00013 -0.00013 -0.18712 D29 2.47190 0.00000 0.00000 -0.00013 -0.00013 2.47177 D30 -2.16048 0.00000 0.00000 -0.00012 -0.00012 -2.16060 D31 -0.99647 0.00000 0.00000 0.00004 0.00004 -0.99643 D32 1.12708 0.00000 0.00000 0.00004 0.00004 1.12712 D33 -3.11064 0.00000 0.00000 0.00005 0.00005 -3.11059 D34 3.03991 0.00000 0.00000 0.00002 0.00002 3.03994 D35 -1.11972 0.00000 0.00000 0.00003 0.00003 -1.11969 D36 0.92575 0.00000 0.00000 0.00004 0.00004 0.92579 D37 1.00152 0.00000 0.00000 0.00000 0.00000 1.00152 D38 3.12508 0.00000 0.00000 0.00000 0.00000 3.12508 D39 -1.11264 0.00000 0.00000 0.00001 0.00001 -1.11263 D40 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D41 2.89302 0.00000 0.00000 -0.00007 -0.00007 2.89295 D42 -2.89299 0.00000 0.00000 -0.00002 -0.00002 -2.89301 D43 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D44 -1.15234 0.00000 0.00000 0.00001 0.00001 -1.15233 D45 0.58098 0.00000 0.00000 -0.00004 -0.00004 0.58094 D46 -2.98718 0.00000 0.00000 -0.00005 -0.00005 -2.98722 D47 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D48 -2.81014 0.00000 0.00000 -0.00007 -0.00007 -2.81022 D49 -0.09512 0.00000 0.00000 -0.00008 -0.00008 -0.09519 D50 1.15229 0.00000 0.00000 0.00007 0.00007 1.15236 D51 -0.58101 0.00000 0.00000 0.00003 0.00003 -0.58098 D52 2.98722 0.00000 0.00000 0.00003 0.00003 2.98725 D53 -1.73977 0.00000 0.00000 0.00008 0.00008 -1.73969 D54 2.81012 0.00000 0.00000 0.00004 0.00004 2.81016 D55 0.09516 0.00000 0.00000 0.00005 0.00005 0.09521 D56 -1.21341 0.00000 0.00000 0.00010 0.00010 -1.21331 D57 0.96154 0.00000 0.00000 0.00010 0.00010 0.96164 D58 2.96122 0.00000 0.00000 0.00010 0.00010 2.96132 D59 0.55052 0.00000 0.00000 0.00010 0.00010 0.55062 D60 2.72548 0.00000 0.00000 0.00010 0.00010 2.72557 D61 -1.55803 0.00000 0.00000 0.00010 0.00010 -1.55794 D62 -3.00532 0.00000 0.00000 0.00009 0.00009 -3.00523 D63 -0.83037 0.00000 0.00000 0.00009 0.00009 -0.83028 D64 1.16931 0.00000 0.00000 0.00009 0.00009 1.16940 D65 -0.00001 0.00000 0.00000 -0.00017 -0.00017 -0.00019 D66 2.16731 0.00000 0.00000 -0.00019 -0.00019 2.16712 D67 -2.09733 0.00000 0.00000 -0.00019 -0.00019 -2.09752 D68 -2.16734 0.00000 0.00000 -0.00017 -0.00017 -2.16752 D69 -0.00002 0.00000 0.00000 -0.00019 -0.00019 -0.00021 D70 2.01853 0.00000 0.00000 -0.00019 -0.00019 2.01834 D71 2.09729 0.00000 0.00000 -0.00018 -0.00018 2.09712 D72 -2.01857 0.00000 0.00000 -0.00019 -0.00019 -2.01876 D73 -0.00002 0.00000 0.00000 -0.00020 -0.00020 -0.00022 D74 1.21346 0.00000 0.00000 0.00008 0.00008 1.21354 D75 -0.55049 0.00000 0.00000 0.00016 0.00016 -0.55033 D76 3.00528 0.00000 0.00000 0.00016 0.00016 3.00544 D77 -0.96150 0.00000 0.00000 0.00010 0.00010 -0.96141 D78 -2.72545 0.00000 0.00000 0.00017 0.00017 -2.72528 D79 0.83032 0.00000 0.00000 0.00018 0.00018 0.83049 D80 -2.96117 0.00000 0.00000 0.00010 0.00010 -2.96107 D81 1.55806 0.00000 0.00000 0.00018 0.00018 1.55824 D82 -1.16935 0.00000 0.00000 0.00018 0.00018 -1.16917 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.458828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5819 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5614 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5612 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8904 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8914 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2926 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2497 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9512 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.0524 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4613 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.5752 -DE/DX = 0.0 ! ! A12 A(9,2,15) 102.2654 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2479 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9516 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0482 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4601 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5809 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.2688 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8391 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8396 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.541 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.7622 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.1313 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5411 -DE/DX = 0.0 ! ! A25 A(10,11,17) 119.7621 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.1313 -DE/DX = 0.0 ! ! A27 A(3,12,11) 97.3191 -DE/DX = 0.0 ! ! A28 A(3,12,13) 94.1889 -DE/DX = 0.0 ! ! A29 A(3,12,18) 99.4807 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.668 -DE/DX = 0.0 ! ! A31 A(11,12,18) 119.0007 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.9487 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8252 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.1652 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.0579 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9629 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.1839 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3239 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8253 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9631 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.1837 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.165 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.0582 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3236 -DE/DX = 0.0 ! ! A45 A(2,15,10) 97.3194 -DE/DX = 0.0 ! ! A46 A(2,15,14) 94.1897 -DE/DX = 0.0 ! ! A47 A(2,15,21) 99.4758 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6684 -DE/DX = 0.0 ! ! A49 A(10,15,21) 119.0016 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.949 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1238 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.1874 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2578 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1257 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.185 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2596 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0023 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5336 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -101.5711 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5342 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.003 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.8923 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 101.5725 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -109.8962 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) -0.001 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7187 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6293 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 123.7943 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 57.0958 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -64.5756 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 178.2282 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) -174.1714 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 64.1573 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -53.039 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -57.3805 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -179.0519 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 63.7519 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7138 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6293 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -123.7864 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -57.0936 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 64.5771 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -178.2263 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 174.1742 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -64.1551 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 53.0415 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 57.3829 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 179.0537 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -63.7497 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0009 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 165.7578 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -165.7562 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0007 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -66.0242 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 33.2876 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -171.1527 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 99.6788 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -161.0094 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -5.4497 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 66.0213 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -33.2893 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 171.1552 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -99.6815 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 161.0079 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 5.4523 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -69.5234 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 55.0923 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 169.6653 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 31.5425 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 156.1583 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -89.2687 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -172.1922 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -47.5764 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 66.9965 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0008 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.1778 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.168 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.1794 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) -0.0009 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.6533 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.1661 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.6553 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) -0.0011 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 69.5259 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -31.541 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 172.1896 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -55.09 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -156.1569 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 47.5737 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -169.6627 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 89.2704 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -66.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058917 -0.079603 -0.154471 2 6 0 -1.803442 0.611465 -1.199473 3 6 0 -1.803080 -0.771922 -1.199313 4 1 0 0.357089 -0.079419 0.897667 5 1 0 -2.131674 1.265848 -1.995385 6 1 0 -2.130943 -1.426635 -1.995107 7 1 0 0.947893 -0.079421 -0.809987 8 8 0 -0.738971 -1.223910 -0.422500 9 8 0 -0.739608 1.064184 -0.422706 10 6 0 -3.305210 0.625478 1.200930 11 6 0 -3.304900 -0.785962 1.201152 12 6 0 -3.627350 -1.446890 0.030147 13 6 0 -4.635277 -0.859711 -0.935983 14 6 0 -4.635622 0.697956 -0.936232 15 6 0 -3.627969 1.285893 0.029721 16 1 0 -2.838564 1.165337 2.021011 17 1 0 -2.838026 -1.325355 2.021410 18 1 0 -3.489689 -2.525811 -0.022211 19 1 0 -4.463984 -1.252775 -1.947154 20 1 0 -4.464488 1.090774 -1.947527 21 1 0 -3.490751 2.364852 -0.023010 22 1 0 -5.632993 1.058820 -0.649491 23 1 0 -5.632482 -1.220927 -0.649106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244546 0.000000 3 C 2.244556 1.383387 0.000000 4 H 1.093573 3.089209 3.089209 0.000000 5 H 3.161944 1.081401 2.212286 4.046410 0.000000 6 H 3.161949 2.212271 1.081402 4.046410 2.692482 7 H 1.104527 2.863367 2.863386 1.806968 3.563516 8 O 1.420529 2.259511 1.392860 2.062534 3.257681 9 O 1.420507 1.392862 2.259508 2.062513 2.109937 10 C 3.694808 2.831508 3.157577 3.741829 3.464635 11 C 3.694851 3.157559 2.831589 3.741853 3.975454 12 C 3.936003 3.012546 2.301112 4.300968 3.701185 13 C 4.822321 3.202042 2.845768 5.375392 3.450849 14 C 4.822286 2.845701 3.202038 5.375375 2.777420 15 C 3.935941 2.301015 3.012532 4.300941 2.518006 16 H 3.831187 3.427794 3.898165 3.608811 4.079367 17 H 3.831271 3.898170 3.427895 3.608866 4.831968 18 H 4.312080 3.751250 2.703026 4.650667 4.484896 19 H 5.004666 3.333602 2.805513 5.719486 3.432995 20 H 5.004600 2.805438 3.333550 5.719447 2.339863 21 H 4.311935 2.702858 3.751170 4.650589 2.635369 22 H 5.825709 3.894620 4.280439 6.290498 3.756797 23 H 5.825745 4.280434 3.894696 6.290509 4.500242 6 7 8 9 10 6 H 0.000000 7 H 3.563527 0.000000 8 O 2.109924 2.074973 0.000000 9 O 3.257673 2.074965 2.288095 0.000000 10 C 3.975515 4.757053 3.555467 3.067731 0.000000 11 C 3.464781 4.757113 3.067904 3.555374 1.411440 12 C 2.518193 4.848571 2.932123 3.853522 2.401920 13 C 2.777559 5.638840 3.946835 4.375050 2.922543 14 C 3.450871 5.638784 4.375086 3.946740 2.518474 15 C 3.701192 4.848475 3.853560 2.931975 1.382770 16 H 4.832002 4.888888 4.010927 3.222981 1.087078 17 H 4.079538 4.889002 3.223200 4.010856 2.167303 18 H 2.635658 5.128113 3.069467 4.539979 3.385370 19 H 2.340001 5.653169 4.025063 4.643622 3.844610 20 H 3.432935 5.653071 4.643592 4.024986 3.387212 21 H 4.484820 5.127901 4.539945 3.069248 2.134918 22 H 4.500280 6.680525 5.404982 4.898640 3.005065 23 H 3.756968 6.680588 4.898756 5.404925 3.499720 11 12 13 14 15 11 C 0.000000 12 C 1.382771 0.000000 13 C 2.518469 1.514629 0.000000 14 C 2.922541 2.559465 1.557667 0.000000 15 C 2.401918 2.732783 2.559466 1.514628 0.000000 16 H 2.167304 3.377788 4.009090 3.491869 2.145444 17 H 1.087079 2.145445 3.491863 4.009088 3.377789 18 H 2.134909 1.088927 2.218837 3.541365 3.814565 19 H 3.387215 2.155773 1.098321 2.203809 3.324423 20 H 3.844602 3.324415 2.203811 1.098321 2.155769 21 H 3.385372 3.814559 3.541365 2.218839 1.088927 22 H 3.499732 3.280716 2.181347 1.098723 2.129087 23 H 3.005044 2.129084 1.098724 2.181349 3.280705 16 17 18 19 20 16 H 0.000000 17 H 2.490692 0.000000 18 H 4.268875 2.458078 0.000000 19 H 4.922966 4.289349 2.505050 0.000000 20 H 4.289345 4.922959 4.211503 2.343549 0.000000 21 H 2.458090 4.268880 4.890663 4.211501 2.505035 22 H 3.866751 4.542010 4.223365 2.897237 1.746803 23 H 4.541999 3.866724 2.585978 1.746806 2.897252 21 22 23 21 H 0.000000 22 H 2.586000 0.000000 23 H 4.223366 2.279747 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 2.587477 0.000015 0.207632 2 6 0 0.755809 0.691660 -0.889914 3 6 0 0.755832 -0.691727 -0.889909 4 1 0 2.855557 0.000007 1.267837 5 1 0 0.450542 1.346212 -1.694774 6 1 0 0.450610 -1.346270 -1.694797 7 1 0 3.494765 0.000052 -0.422294 8 8 0 1.797270 -1.144065 -0.083152 9 8 0 1.797196 1.144029 -0.083104 10 6 0 -0.813723 0.705773 1.466738 11 6 0 -0.813762 -0.705668 1.466801 12 6 0 -1.102885 -1.366385 0.287006 13 6 0 -2.082739 -0.778848 -0.707372 14 6 0 -2.082698 0.778818 -0.707446 15 6 0 -1.102828 1.366399 0.286889 16 1 0 -0.370495 1.245424 2.299844 17 1 0 -0.370574 -1.245268 2.299961 18 1 0 -0.964051 -2.445333 0.238462 19 1 0 -1.882807 -1.171841 -1.713301 20 1 0 -1.882730 1.171709 -1.713408 21 1 0 -0.963901 2.445330 0.238218 22 1 0 -3.087745 1.139896 -0.449189 23 1 0 -3.087799 -1.139851 -0.449062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533968 0.9990371 0.9274220 ********************************************************************** 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 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 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 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 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 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05341 1.07610 1.12044 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19961 1.20299 1.25152 1.28994 Alpha virt. eigenvalues -- 1.31433 1.32931 1.39993 1.41506 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56383 1.58418 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73243 1.74686 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98888 Alpha virt. eigenvalues -- 2.01314 2.01546 2.02323 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18125 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27820 2.27961 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55043 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80345 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01190 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653378 -0.062510 -0.062512 0.370048 0.005511 0.005511 2 C -0.062510 4.925810 0.511399 0.005086 0.363413 -0.045550 3 C -0.062512 0.511399 4.925768 0.005084 -0.045549 0.363413 4 H 0.370048 0.005086 0.005084 0.603100 -0.000316 -0.000316 5 H 0.005511 0.363413 -0.045549 -0.000316 0.566942 -0.000242 6 H 0.005511 -0.045550 0.363413 -0.000316 -0.000242 0.566943 7 H 0.344927 0.005052 0.005054 -0.067656 0.000721 0.000721 8 O 0.265669 -0.040896 0.232664 -0.034084 0.002095 -0.034867 9 O 0.265676 0.232651 -0.040895 -0.034087 -0.034864 0.002095 10 C 0.002093 -0.014277 -0.027134 -0.000027 -0.000242 0.001155 11 C 0.002093 -0.027136 -0.014270 -0.000027 0.001155 -0.000241 12 C 0.001061 -0.005094 0.108668 0.000223 0.001566 -0.025382 13 C 0.000003 -0.008678 -0.016328 -0.000003 0.000177 -0.002065 14 C 0.000003 -0.016332 -0.008676 -0.000003 -0.002067 0.000177 15 C 0.001062 0.108674 -0.005099 0.000223 -0.025390 0.001566 16 H 0.000109 0.000047 0.000247 0.000088 -0.000105 0.000012 17 H 0.000109 0.000247 0.000047 0.000088 0.000012 -0.000105 18 H -0.000074 0.000944 -0.008924 0.000003 -0.000045 0.000007 19 H -0.000011 0.000464 -0.005288 -0.000001 -0.000511 0.007912 20 H -0.000011 -0.005289 0.000463 -0.000001 0.007914 -0.000511 21 H -0.000074 -0.008928 0.000945 0.000003 0.000007 -0.000045 22 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 23 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.344927 0.265669 0.265676 0.002093 0.002093 0.001061 2 C 0.005052 -0.040896 0.232651 -0.014277 -0.027136 -0.005094 3 C 0.005054 0.232664 -0.040895 -0.027134 -0.014270 0.108668 4 H -0.067656 -0.034084 -0.034087 -0.000027 -0.000027 0.000223 5 H 0.000721 0.002095 -0.034864 -0.000242 0.001155 0.001566 6 H 0.000721 -0.034867 0.002095 0.001155 -0.000241 -0.025382 7 H 0.685949 -0.050467 -0.050466 0.000173 0.000173 -0.000104 8 O -0.050467 8.198855 -0.046013 0.002494 0.001625 -0.020436 9 O -0.050466 -0.046013 8.198856 0.001626 0.002494 -0.000063 10 C 0.000173 0.002494 0.001626 4.863743 0.513830 -0.040453 11 C 0.000173 0.001625 0.002494 0.513830 4.863749 0.567567 12 C -0.000104 -0.020436 -0.000063 -0.040453 0.567567 4.996739 13 C 0.000003 0.000367 0.000172 -0.030118 -0.024797 0.371237 14 C 0.000003 0.000172 0.000367 -0.024797 -0.030118 -0.035092 15 C -0.000104 -0.000063 -0.020444 0.567567 -0.040453 -0.023077 16 H 0.000002 -0.000013 0.000454 0.366954 -0.050071 0.005863 17 H 0.000002 0.000454 -0.000013 -0.050070 0.366953 -0.049077 18 H 0.000000 0.000694 -0.000014 0.007059 -0.038391 0.361728 19 H 0.000001 0.000142 -0.000004 0.000899 0.003490 -0.037708 20 H 0.000001 -0.000004 0.000142 0.003490 0.000899 0.001629 21 H 0.000000 -0.000014 0.000695 -0.038390 0.007059 0.000197 22 H 0.000000 -0.000001 -0.000024 -0.005806 0.001827 0.002206 23 H 0.000000 -0.000024 -0.000001 0.001828 -0.005807 -0.034290 13 14 15 16 17 18 1 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 2 C -0.008678 -0.016332 0.108674 0.000047 0.000247 0.000944 3 C -0.016328 -0.008676 -0.005099 0.000247 0.000047 -0.008924 4 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 5 H 0.000177 -0.002067 -0.025390 -0.000105 0.000012 -0.000045 6 H -0.002065 0.000177 0.001566 0.000012 -0.000105 0.000007 7 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 8 O 0.000367 0.000172 -0.000063 -0.000013 0.000454 0.000694 9 O 0.000172 0.000367 -0.020444 0.000454 -0.000013 -0.000014 10 C -0.030118 -0.024797 0.567567 0.366954 -0.050070 0.007059 11 C -0.024797 -0.030118 -0.040453 -0.050071 0.366953 -0.038391 12 C 0.371237 -0.035092 -0.023077 0.005863 -0.049077 0.361728 13 C 5.075092 0.329143 -0.035091 -0.000116 0.005622 -0.053192 14 C 0.329143 5.075093 0.371239 0.005622 -0.000116 0.005215 15 C -0.035091 0.371239 4.996758 -0.049077 0.005863 0.000197 16 H -0.000116 0.005622 -0.049077 0.612036 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612038 -0.007911 18 H -0.053192 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356909 -0.028743 0.001629 0.000016 -0.000185 -0.001211 20 H -0.028743 0.356908 -0.037710 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053192 0.361727 -0.007911 -0.000146 -0.000003 22 H -0.035155 0.368642 -0.034289 -0.000064 -0.000002 -0.000109 23 H 0.368643 -0.035154 0.002205 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 2 C 0.000464 -0.005289 -0.008928 0.002106 0.000388 3 C -0.005288 0.000463 0.000945 0.000388 0.002106 4 H -0.000001 -0.000001 0.000003 0.000000 0.000000 5 H -0.000511 0.007914 0.000007 -0.000275 0.000014 6 H 0.007912 -0.000511 -0.000045 0.000014 -0.000275 7 H 0.000001 0.000001 0.000000 0.000000 0.000000 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 O -0.000004 0.000142 0.000695 -0.000024 -0.000001 10 C 0.000899 0.003490 -0.038390 -0.005806 0.001828 11 C 0.003490 0.000899 0.007059 0.001827 -0.005807 12 C -0.037708 0.001629 0.000197 0.002206 -0.034290 13 C 0.356909 -0.028743 0.005215 -0.035155 0.368643 14 C -0.028743 0.356908 -0.053192 0.368642 -0.035154 15 C 0.001629 -0.037710 0.361727 -0.034289 0.002205 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001211 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625246 -0.011487 -0.000165 0.004711 -0.043450 20 H -0.011487 0.625250 -0.001211 -0.043450 0.004711 21 H -0.000165 -0.001211 0.610156 -0.000542 -0.000109 22 H 0.004711 -0.043450 -0.000542 0.601471 -0.010679 23 H -0.043450 0.004711 -0.000109 -0.010679 0.601471 Mulliken charges: 1 1 C 0.207935 2 C 0.078408 3 C 0.078428 4 H 0.152574 5 H 0.160077 6 H 0.160072 7 H 0.126018 8 O -0.478348 9 O -0.478340 10 C -0.101595 11 C -0.101604 12 C -0.147907 13 C -0.278297 14 C -0.278296 15 C -0.147913 16 H 0.123297 17 H 0.123296 18 H 0.124722 19 H 0.127345 20 H 0.127343 21 H 0.124726 22 H 0.149028 23 H 0.149029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486527 2 C 0.238485 3 C 0.238500 8 O -0.478348 9 O -0.478340 10 C 0.021702 11 C 0.021692 12 C -0.023184 13 C -0.001923 14 C -0.001925 15 C -0.023186 Electronic spatial extent (au): = 1485.1815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3031 ZZ= -62.1436 XY= 0.0005 XZ= 2.8246 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3014 ZZ= 1.8580 XY= 0.0005 XZ= 2.8246 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0001 ZZZ= -0.9029 XYY= -4.0791 XXY= 0.0006 XXZ= 0.4502 XZZ= 11.0199 YZZ= -0.0004 YYZ= -2.8067 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9090 YYYY= -453.5192 ZZZZ= -374.8283 XXXY= 0.0026 XXXZ= 18.8606 YYYX= 0.0017 YYYZ= -0.0006 ZZZX= 10.3930 ZZZY= 0.0006 XXYY= -281.2249 XXZZ= -255.2318 YYZZ= -134.5017 XXYZ= -0.0007 YYXZ= 1.1866 ZZXY= 0.0002 N-N= 6.491431808902D+02 E-N=-2.463394040229D+03 KE= 4.958692785734D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C9H12O2|VRT114|22-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,0.0589166714, -0.0796029207,-0.1544710736|C,-1.8034424641,0.6114652377,-1.1994731322 |C,-1.8030796041,-0.7719218027,-1.1993133013|H,0.357088561,-0.07941942 66,0.8976671917|H,-2.1316739335,1.2658475974,-1.9953852032|H,-2.130943 4934,-1.4266345906,-1.9951068008|H,0.9478927518,-0.0794214534,-0.80998 69346|O,-0.7389711528,-1.2239103156,-0.4224996109|O,-0.7396077979,1.06 41842228,-0.4227064087|C,-3.3052104638,0.6254780817,1.2009301817|C,-3. 3049000418,-0.7859622107,1.2011523276|C,-3.627350451,-1.4468901726,0.0 301466162|C,-4.6352771417,-0.8597107321,-0.9359825121|C,-4.6356216319, 0.6979558257,-0.9362323094|C,-3.6279693521,1.2858930917,0.0297208047|H ,-2.8385641572,1.1653366185,2.0210110712|H,-2.8380260009,-1.3253554758 ,2.0214103604|H,-3.4896893894,-2.5258106456,-0.0222112571|H,-4.4639844 659,-1.2527747768,-1.9471543272|H,-4.4644876757,1.0907744967,-1.947526 6304|H,-3.4907513282,2.3648518363,-0.0230095409|H,-5.632992917,1.05882 04119,-0.6494913421|H,-5.6324824818,-1.220926597,-0.6491061689||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=2.873e-009|RMSF=2.63 3e-006|Dipole=-0.0624122,-0.0000215,-0.424826|Quadrupole=0.4501051,-1. 7110454,1.2609403,0.0011584,2.1265522,0.0007224|PG=C01 [X(C9H12O2)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 42 minutes 53.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 14:14:25 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0589166714,-0.0796029207,-0.1544710736 C,0,-1.8034424641,0.6114652377,-1.1994731322 C,0,-1.8030796041,-0.7719218027,-1.1993133013 H,0,0.357088561,-0.0794194266,0.8976671917 H,0,-2.1316739335,1.2658475974,-1.9953852032 H,0,-2.1309434934,-1.4266345906,-1.9951068008 H,0,0.9478927518,-0.0794214534,-0.8099869346 O,0,-0.7389711528,-1.2239103156,-0.4224996109 O,0,-0.7396077979,1.0641842228,-0.4227064087 C,0,-3.3052104638,0.6254780817,1.2009301817 C,0,-3.3049000418,-0.7859622107,1.2011523276 C,0,-3.627350451,-1.4468901726,0.0301466162 C,0,-4.6352771417,-0.8597107321,-0.9359825121 C,0,-4.6356216319,0.6979558257,-0.9362323094 C,0,-3.6279693521,1.2858930917,0.0297208047 H,0,-2.8385641572,1.1653366185,2.0210110712 H,0,-2.8380260009,-1.3253554758,2.0214103604 H,0,-3.4896893894,-2.5258106456,-0.0222112571 H,0,-4.4639844659,-1.2527747768,-1.9471543272 H,0,-4.4644876757,1.0907744967,-1.9475266304 H,0,-3.4907513282,2.3648518363,-0.0230095409 H,0,-5.632992917,1.0588204119,-0.6494913421 H,0,-5.6324824818,-1.220926597,-0.6491061689 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5819 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5614 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5612 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8904 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8914 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2926 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2497 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9512 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.0524 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4613 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.5752 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 102.2654 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2479 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9516 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.0482 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4601 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.5809 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.2688 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.8391 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.8396 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.541 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 119.7622 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.1313 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.5411 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 119.7621 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.1313 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 97.3191 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 94.1889 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 99.4807 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.668 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 119.0007 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.9487 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8252 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.1652 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 108.0579 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.9629 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.1839 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3239 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8253 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.9631 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.1837 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 110.165 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 108.0582 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3236 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 97.3194 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 94.1897 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 99.4758 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.6684 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 119.0016 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.949 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 136.1238 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -102.1874 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 17.2578 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -136.1257 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 102.185 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -17.2596 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0023 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 148.5336 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -101.5711 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -148.5342 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.003 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 109.8923 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 101.5725 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -109.8962 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) -0.001 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 10.7187 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -141.6293 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 123.7943 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 57.0958 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -64.5756 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 178.2282 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) -174.1714 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 64.1573 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -53.039 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -57.3805 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -179.0519 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 63.7519 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -10.7138 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 141.6293 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -123.7864 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -57.0936 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 64.5771 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -178.2263 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 174.1742 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -64.1551 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 53.0415 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 57.3829 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 179.0537 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -63.7497 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0009 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 165.7578 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -165.7562 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0007 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) -66.0242 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 33.2876 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -171.1527 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) 99.6788 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -161.0094 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -5.4497 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 66.0213 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -33.2893 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 171.1552 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) -99.6815 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 161.0079 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 5.4523 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) -69.5234 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) 55.0923 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) 169.6653 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 31.5425 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 156.1583 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -89.2687 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -172.1922 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -47.5764 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 66.9965 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0008 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.1778 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.168 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.1794 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) -0.0009 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.6533 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.1661 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.6553 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) -0.0011 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) 69.5259 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -31.541 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 172.1896 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) -55.09 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -156.1569 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 47.5737 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) -169.6627 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 89.2704 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -66.999 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 0.058917 -0.079603 -0.154471 2 6 0 -1.803442 0.611465 -1.199473 3 6 0 -1.803080 -0.771922 -1.199313 4 1 0 0.357089 -0.079419 0.897667 5 1 0 -2.131674 1.265848 -1.995385 6 1 0 -2.130943 -1.426635 -1.995107 7 1 0 0.947893 -0.079421 -0.809987 8 8 0 -0.738971 -1.223910 -0.422500 9 8 0 -0.739608 1.064184 -0.422706 10 6 0 -3.305210 0.625478 1.200930 11 6 0 -3.304900 -0.785962 1.201152 12 6 0 -3.627350 -1.446890 0.030147 13 6 0 -4.635277 -0.859711 -0.935983 14 6 0 -4.635622 0.697956 -0.936232 15 6 0 -3.627969 1.285893 0.029721 16 1 0 -2.838564 1.165337 2.021011 17 1 0 -2.838026 -1.325355 2.021410 18 1 0 -3.489689 -2.525811 -0.022211 19 1 0 -4.463984 -1.252775 -1.947154 20 1 0 -4.464488 1.090774 -1.947527 21 1 0 -3.490751 2.364852 -0.023010 22 1 0 -5.632993 1.058820 -0.649491 23 1 0 -5.632482 -1.220927 -0.649106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244546 0.000000 3 C 2.244556 1.383387 0.000000 4 H 1.093573 3.089209 3.089209 0.000000 5 H 3.161944 1.081401 2.212286 4.046410 0.000000 6 H 3.161949 2.212271 1.081402 4.046410 2.692482 7 H 1.104527 2.863367 2.863386 1.806968 3.563516 8 O 1.420529 2.259511 1.392860 2.062534 3.257681 9 O 1.420507 1.392862 2.259508 2.062513 2.109937 10 C 3.694808 2.831508 3.157577 3.741829 3.464635 11 C 3.694851 3.157559 2.831589 3.741853 3.975454 12 C 3.936003 3.012546 2.301112 4.300968 3.701185 13 C 4.822321 3.202042 2.845768 5.375392 3.450849 14 C 4.822286 2.845701 3.202038 5.375375 2.777420 15 C 3.935941 2.301015 3.012532 4.300941 2.518006 16 H 3.831187 3.427794 3.898165 3.608811 4.079367 17 H 3.831271 3.898170 3.427895 3.608866 4.831968 18 H 4.312080 3.751250 2.703026 4.650667 4.484896 19 H 5.004666 3.333602 2.805513 5.719486 3.432995 20 H 5.004600 2.805438 3.333550 5.719447 2.339863 21 H 4.311935 2.702858 3.751170 4.650589 2.635369 22 H 5.825709 3.894620 4.280439 6.290498 3.756797 23 H 5.825745 4.280434 3.894696 6.290509 4.500242 6 7 8 9 10 6 H 0.000000 7 H 3.563527 0.000000 8 O 2.109924 2.074973 0.000000 9 O 3.257673 2.074965 2.288095 0.000000 10 C 3.975515 4.757053 3.555467 3.067731 0.000000 11 C 3.464781 4.757113 3.067904 3.555374 1.411440 12 C 2.518193 4.848571 2.932123 3.853522 2.401920 13 C 2.777559 5.638840 3.946835 4.375050 2.922543 14 C 3.450871 5.638784 4.375086 3.946740 2.518474 15 C 3.701192 4.848475 3.853560 2.931975 1.382770 16 H 4.832002 4.888888 4.010927 3.222981 1.087078 17 H 4.079538 4.889002 3.223200 4.010856 2.167303 18 H 2.635658 5.128113 3.069467 4.539979 3.385370 19 H 2.340001 5.653169 4.025063 4.643622 3.844610 20 H 3.432935 5.653071 4.643592 4.024986 3.387212 21 H 4.484820 5.127901 4.539945 3.069248 2.134918 22 H 4.500280 6.680525 5.404982 4.898640 3.005065 23 H 3.756968 6.680588 4.898756 5.404925 3.499720 11 12 13 14 15 11 C 0.000000 12 C 1.382771 0.000000 13 C 2.518469 1.514629 0.000000 14 C 2.922541 2.559465 1.557667 0.000000 15 C 2.401918 2.732783 2.559466 1.514628 0.000000 16 H 2.167304 3.377788 4.009090 3.491869 2.145444 17 H 1.087079 2.145445 3.491863 4.009088 3.377789 18 H 2.134909 1.088927 2.218837 3.541365 3.814565 19 H 3.387215 2.155773 1.098321 2.203809 3.324423 20 H 3.844602 3.324415 2.203811 1.098321 2.155769 21 H 3.385372 3.814559 3.541365 2.218839 1.088927 22 H 3.499732 3.280716 2.181347 1.098723 2.129087 23 H 3.005044 2.129084 1.098724 2.181349 3.280705 16 17 18 19 20 16 H 0.000000 17 H 2.490692 0.000000 18 H 4.268875 2.458078 0.000000 19 H 4.922966 4.289349 2.505050 0.000000 20 H 4.289345 4.922959 4.211503 2.343549 0.000000 21 H 2.458090 4.268880 4.890663 4.211501 2.505035 22 H 3.866751 4.542010 4.223365 2.897237 1.746803 23 H 4.541999 3.866724 2.585978 1.746806 2.897252 21 22 23 21 H 0.000000 22 H 2.586000 0.000000 23 H 4.223366 2.279747 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 2.587477 0.000015 0.207632 2 6 0 0.755809 0.691660 -0.889914 3 6 0 0.755832 -0.691727 -0.889909 4 1 0 2.855557 0.000007 1.267837 5 1 0 0.450542 1.346212 -1.694774 6 1 0 0.450610 -1.346270 -1.694797 7 1 0 3.494765 0.000052 -0.422294 8 8 0 1.797270 -1.144065 -0.083152 9 8 0 1.797196 1.144029 -0.083104 10 6 0 -0.813723 0.705773 1.466738 11 6 0 -0.813762 -0.705668 1.466801 12 6 0 -1.102885 -1.366385 0.287006 13 6 0 -2.082739 -0.778848 -0.707372 14 6 0 -2.082698 0.778818 -0.707446 15 6 0 -1.102828 1.366399 0.286889 16 1 0 -0.370495 1.245424 2.299844 17 1 0 -0.370574 -1.245268 2.299961 18 1 0 -0.964051 -2.445333 0.238462 19 1 0 -1.882807 -1.171841 -1.713301 20 1 0 -1.882730 1.171709 -1.713408 21 1 0 -0.963901 2.445330 0.238218 22 1 0 -3.087745 1.139896 -0.449189 23 1 0 -3.087799 -1.139851 -0.449062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533968 0.9990371 0.9274220 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 649.1431808902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586542 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 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 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 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 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05341 1.07610 1.12044 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19961 1.20299 1.25152 1.28994 Alpha virt. eigenvalues -- 1.31433 1.32931 1.39993 1.41506 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56383 1.58418 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73243 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98888 Alpha virt. eigenvalues -- 2.01314 2.01546 2.02323 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18125 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27820 2.27961 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55043 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80345 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01190 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653378 -0.062510 -0.062512 0.370047 0.005511 0.005511 2 C -0.062510 4.925810 0.511399 0.005086 0.363413 -0.045550 3 C -0.062512 0.511399 4.925768 0.005084 -0.045549 0.363413 4 H 0.370047 0.005086 0.005084 0.603100 -0.000316 -0.000316 5 H 0.005511 0.363413 -0.045549 -0.000316 0.566942 -0.000242 6 H 0.005511 -0.045550 0.363413 -0.000316 -0.000242 0.566943 7 H 0.344927 0.005052 0.005054 -0.067656 0.000721 0.000721 8 O 0.265669 -0.040896 0.232664 -0.034084 0.002095 -0.034867 9 O 0.265676 0.232651 -0.040895 -0.034087 -0.034864 0.002095 10 C 0.002093 -0.014277 -0.027134 -0.000027 -0.000242 0.001155 11 C 0.002093 -0.027136 -0.014270 -0.000027 0.001155 -0.000241 12 C 0.001061 -0.005094 0.108668 0.000223 0.001566 -0.025382 13 C 0.000003 -0.008678 -0.016328 -0.000003 0.000177 -0.002065 14 C 0.000003 -0.016332 -0.008676 -0.000003 -0.002067 0.000177 15 C 0.001062 0.108674 -0.005099 0.000223 -0.025390 0.001566 16 H 0.000109 0.000047 0.000247 0.000088 -0.000105 0.000012 17 H 0.000109 0.000247 0.000047 0.000088 0.000012 -0.000105 18 H -0.000074 0.000944 -0.008924 0.000003 -0.000045 0.000007 19 H -0.000011 0.000464 -0.005288 -0.000001 -0.000511 0.007912 20 H -0.000011 -0.005289 0.000463 -0.000001 0.007914 -0.000511 21 H -0.000074 -0.008928 0.000945 0.000003 0.000007 -0.000045 22 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 23 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.344927 0.265669 0.265676 0.002093 0.002093 0.001061 2 C 0.005052 -0.040896 0.232651 -0.014277 -0.027136 -0.005094 3 C 0.005054 0.232664 -0.040895 -0.027134 -0.014270 0.108668 4 H -0.067656 -0.034084 -0.034087 -0.000027 -0.000027 0.000223 5 H 0.000721 0.002095 -0.034864 -0.000242 0.001155 0.001566 6 H 0.000721 -0.034867 0.002095 0.001155 -0.000241 -0.025382 7 H 0.685949 -0.050467 -0.050466 0.000173 0.000173 -0.000104 8 O -0.050467 8.198855 -0.046013 0.002494 0.001625 -0.020436 9 O -0.050466 -0.046013 8.198856 0.001626 0.002494 -0.000063 10 C 0.000173 0.002494 0.001626 4.863742 0.513830 -0.040453 11 C 0.000173 0.001625 0.002494 0.513830 4.863748 0.567567 12 C -0.000104 -0.020436 -0.000063 -0.040453 0.567567 4.996739 13 C 0.000003 0.000367 0.000172 -0.030118 -0.024797 0.371237 14 C 0.000003 0.000172 0.000367 -0.024797 -0.030118 -0.035092 15 C -0.000104 -0.000063 -0.020444 0.567567 -0.040453 -0.023077 16 H 0.000002 -0.000013 0.000454 0.366954 -0.050071 0.005863 17 H 0.000002 0.000454 -0.000013 -0.050070 0.366953 -0.049077 18 H 0.000000 0.000694 -0.000014 0.007059 -0.038391 0.361728 19 H 0.000001 0.000142 -0.000004 0.000899 0.003490 -0.037708 20 H 0.000001 -0.000004 0.000142 0.003490 0.000899 0.001629 21 H 0.000000 -0.000014 0.000695 -0.038390 0.007059 0.000197 22 H 0.000000 -0.000001 -0.000024 -0.005806 0.001827 0.002206 23 H 0.000000 -0.000024 -0.000001 0.001828 -0.005807 -0.034290 13 14 15 16 17 18 1 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 2 C -0.008678 -0.016332 0.108674 0.000047 0.000247 0.000944 3 C -0.016328 -0.008676 -0.005099 0.000247 0.000047 -0.008924 4 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 5 H 0.000177 -0.002067 -0.025390 -0.000105 0.000012 -0.000045 6 H -0.002065 0.000177 0.001566 0.000012 -0.000105 0.000007 7 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 8 O 0.000367 0.000172 -0.000063 -0.000013 0.000454 0.000694 9 O 0.000172 0.000367 -0.020444 0.000454 -0.000013 -0.000014 10 C -0.030118 -0.024797 0.567567 0.366954 -0.050070 0.007059 11 C -0.024797 -0.030118 -0.040453 -0.050071 0.366953 -0.038391 12 C 0.371237 -0.035092 -0.023077 0.005863 -0.049077 0.361728 13 C 5.075092 0.329143 -0.035091 -0.000116 0.005622 -0.053192 14 C 0.329143 5.075093 0.371239 0.005622 -0.000116 0.005215 15 C -0.035091 0.371239 4.996758 -0.049077 0.005863 0.000197 16 H -0.000116 0.005622 -0.049077 0.612036 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612038 -0.007911 18 H -0.053192 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356909 -0.028743 0.001629 0.000016 -0.000185 -0.001211 20 H -0.028743 0.356908 -0.037710 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053192 0.361727 -0.007911 -0.000146 -0.000003 22 H -0.035155 0.368642 -0.034289 -0.000064 -0.000002 -0.000109 23 H 0.368643 -0.035154 0.002205 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 2 C 0.000464 -0.005289 -0.008928 0.002106 0.000388 3 C -0.005288 0.000463 0.000945 0.000388 0.002106 4 H -0.000001 -0.000001 0.000003 0.000000 0.000000 5 H -0.000511 0.007914 0.000007 -0.000275 0.000014 6 H 0.007912 -0.000511 -0.000045 0.000014 -0.000275 7 H 0.000001 0.000001 0.000000 0.000000 0.000000 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 O -0.000004 0.000142 0.000695 -0.000024 -0.000001 10 C 0.000899 0.003490 -0.038390 -0.005806 0.001828 11 C 0.003490 0.000899 0.007059 0.001827 -0.005807 12 C -0.037708 0.001629 0.000197 0.002206 -0.034290 13 C 0.356909 -0.028743 0.005215 -0.035155 0.368643 14 C -0.028743 0.356908 -0.053192 0.368642 -0.035154 15 C 0.001629 -0.037710 0.361727 -0.034289 0.002205 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001211 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625246 -0.011487 -0.000165 0.004711 -0.043450 20 H -0.011487 0.625250 -0.001211 -0.043450 0.004711 21 H -0.000165 -0.001211 0.610156 -0.000542 -0.000109 22 H 0.004711 -0.043450 -0.000542 0.601471 -0.010679 23 H -0.043450 0.004711 -0.000109 -0.010679 0.601471 Mulliken charges: 1 1 C 0.207935 2 C 0.078408 3 C 0.078428 4 H 0.152574 5 H 0.160077 6 H 0.160072 7 H 0.126018 8 O -0.478348 9 O -0.478340 10 C -0.101595 11 C -0.101604 12 C -0.147907 13 C -0.278297 14 C -0.278296 15 C -0.147913 16 H 0.123297 17 H 0.123296 18 H 0.124722 19 H 0.127345 20 H 0.127343 21 H 0.124726 22 H 0.149028 23 H 0.149029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486527 2 C 0.238485 3 C 0.238500 8 O -0.478348 9 O -0.478340 10 C 0.021702 11 C 0.021692 12 C -0.023184 13 C -0.001923 14 C -0.001925 15 C -0.023186 APT charges: 1 1 C 0.812955 2 C 0.311537 3 C 0.311585 4 H -0.052763 5 H 0.010294 6 H 0.010288 7 H -0.128398 8 O -0.647158 9 O -0.647148 10 C -0.068060 11 C -0.068050 12 C 0.096369 13 C 0.094282 14 C 0.094288 15 C 0.096363 16 H 0.007984 17 H 0.007983 18 H -0.023348 19 H -0.045913 20 H -0.045915 21 H -0.023343 22 H -0.051916 23 H -0.051915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631795 2 C 0.321831 3 C 0.321873 8 O -0.647158 9 O -0.647148 10 C -0.060076 11 C -0.060067 12 C 0.073021 13 C -0.003546 14 C -0.003543 15 C 0.073020 Electronic spatial extent (au): = 1485.1815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3031 ZZ= -62.1436 XY= 0.0005 XZ= 2.8246 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3014 ZZ= 1.8580 XY= 0.0005 XZ= 2.8246 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0001 ZZZ= -0.9029 XYY= -4.0791 XXY= 0.0006 XXZ= 0.4502 XZZ= 11.0199 YZZ= -0.0004 YYZ= -2.8067 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9090 YYYY= -453.5192 ZZZZ= -374.8283 XXXY= 0.0026 XXXZ= 18.8606 YYYX= 0.0017 YYYZ= -0.0006 ZZZX= 10.3930 ZZZY= 0.0006 XXYY= -281.2250 XXZZ= -255.2318 YYZZ= -134.5017 XXYZ= -0.0007 YYXZ= 1.1866 ZZXY= 0.0002 N-N= 6.491431808902D+02 E-N=-2.463394037299D+03 KE= 4.958692776193D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.222 Approx polarizability: 162.475 -0.001 176.001 -16.891 0.001 166.126 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 --- -520.8972 -6.4304 -4.6388 -4.6068 -0.0007 -0.0006 Low frequencies --- -0.0004 65.8715 111.0337 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1857133 6.7625884 5.4613926 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.8972 65.8608 111.0330 Red. masses -- 7.0573 3.4205 2.2867 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5116 0.3409 1.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 2 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 5 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 7 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 8 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 11 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 12 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 13 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 14 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 15 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 16 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 17 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 18 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 19 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 20 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 21 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 22 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 23 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8576 162.6239 167.5753 Red. masses -- 4.4028 2.6031 4.6606 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 2 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 3 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 5 1 0.00 0.04 0.03 -0.01 0.04 -0.01 0.13 0.02 -0.07 6 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 7 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 8 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 9 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 10 6 0.08 -0.04 -0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 11 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 12 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 13 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 14 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 15 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 16 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 17 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 18 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 19 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 20 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 21 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 22 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 23 1 -0.20 0.18 0.12 -0.09 0.18 0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5586 264.5636 391.1362 Red. masses -- 4.1722 4.1078 3.2719 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 3 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 4 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 5 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 6 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 7 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 11 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 12 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 13 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 14 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 15 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 16 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 17 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 18 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 19 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 20 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 22 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 -0.02 0.21 0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5209 549.2854 582.5722 Red. masses -- 3.2829 5.4811 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0236 0.0083 1.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 2 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 3 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 4 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 6 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 7 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 8 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 9 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 10 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 11 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 12 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 16 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 18 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 19 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 20 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 21 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 22 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 23 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 13 14 15 A A A Frequencies -- 597.3782 700.9937 744.6338 Red. masses -- 5.4915 1.1696 6.5808 Frc consts -- 1.1546 0.3386 2.1499 IR Inten -- 2.4057 19.8447 1.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 2 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 3 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 4 1 0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 5 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 6 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 0.01 -0.27 0.12 7 1 0.00 0.00 -0.01 0.03 0.00 0.02 0.38 0.00 0.27 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 10 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 11 6 0.08 0.03 0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 12 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 13 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 14 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 15 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 16 1 0.04 0.22 0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 17 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 18 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 19 1 0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 0.02 0.01 20 1 0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 21 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 22 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.2020 817.5802 818.3734 Red. masses -- 1.1467 1.6026 1.5537 Frc consts -- 0.4123 0.6311 0.6131 IR Inten -- 15.4385 0.9757 26.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 3 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 0.38 -0.18 -0.33 0.00 -0.02 0.04 0.40 -0.20 -0.48 6 1 0.38 0.18 -0.33 0.00 -0.02 -0.04 -0.40 -0.20 0.48 7 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 8 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 9 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 10 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 11 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 12 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 15 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 16 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 18 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 19 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 20 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 21 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 22 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 23 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 19 20 21 A A A Frequencies -- 837.5939 849.3912 866.8390 Red. masses -- 1.9911 1.6199 3.8483 Frc consts -- 0.8230 0.6886 1.7037 IR Inten -- 0.6360 1.7947 11.9673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 6 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 7 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 10 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 11 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 12 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 16 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 17 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 18 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 19 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 20 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 21 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 22 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 23 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8667 961.4539 961.7306 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6570 0.1786 0.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 2 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 3 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.05 0.03 0.06 -0.09 0.16 0.12 0.03 0.00 0.01 6 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 -0.03 -0.01 -0.01 7 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 10 6 0.02 -0.04 0.05 -0.05 -0.02 0.01 -0.12 -0.04 -0.03 11 6 -0.02 -0.04 -0.05 -0.06 0.02 0.01 0.12 -0.04 0.03 12 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 -0.01 0.10 0.00 13 6 0.10 -0.04 0.11 -0.02 -0.03 -0.01 -0.07 -0.04 -0.01 14 6 -0.10 -0.04 -0.11 -0.02 0.04 -0.01 0.07 -0.04 0.01 15 6 0.08 0.13 0.03 0.08 0.00 -0.01 0.02 0.10 0.00 16 1 -0.10 -0.23 0.24 0.31 -0.09 -0.13 0.53 -0.12 -0.32 17 1 0.10 -0.23 -0.24 0.32 0.09 -0.14 -0.53 -0.12 0.32 18 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 0.04 0.11 -0.11 19 1 0.21 -0.25 0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 20 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 21 1 0.26 0.11 0.08 -0.40 0.08 0.35 -0.05 0.11 0.11 22 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 23 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 -0.08 -0.07 -0.11 25 26 27 A A A Frequencies -- 972.1306 1008.1351 1016.8867 Red. masses -- 3.5429 1.7771 5.8222 Frc consts -- 1.9727 1.0642 3.5472 IR Inten -- 62.0080 6.3585 2.3107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 2 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 3 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 4 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 5 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 6 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 7 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 8 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 9 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 10 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 11 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 12 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 13 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 14 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 15 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 16 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 17 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 18 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 19 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 20 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 21 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 22 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 23 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9432 1051.8554 1072.3545 Red. masses -- 2.8539 2.0157 1.8902 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6109 5.3953 82.5874 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 2 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 3 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 4 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 5 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 6 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 7 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 8 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 9 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 10 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 11 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 12 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 15 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 16 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 17 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 18 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 19 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 20 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 21 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 22 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 23 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.2146 1111.3676 1163.9630 Red. masses -- 3.0199 1.7462 1.5057 Frc consts -- 2.0762 1.2708 1.2019 IR Inten -- 1.4135 4.7915 9.4342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 3 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 4 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 5 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 6 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 7 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 8 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 9 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 16 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 17 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 18 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 19 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 20 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 21 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 22 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 23 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6574 1191.3248 1198.8649 Red. masses -- 1.1787 1.1627 1.9789 Frc consts -- 0.9795 0.9723 1.6758 IR Inten -- 65.1582 0.0072 235.8450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 4 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 5 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 6 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 7 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 10 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 11 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 12 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 16 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.12 17 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 18 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 19 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 20 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 22 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5536 1233.9247 1290.5922 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3202 4.8091 3.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 4 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 6 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 7 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 8 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 14 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 15 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 16 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 17 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 18 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 19 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 20 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 21 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 22 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0111 1324.0131 1370.2894 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8583 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 6 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 7 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 11 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 16 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 17 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 18 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 19 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 20 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 21 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 22 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 23 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1389 1459.6517 1461.2768 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6901 3.5776 IR Inten -- 2.7882 5.4402 58.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 3 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 4 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 5 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 6 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 7 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 9 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 10 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 11 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 12 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 16 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 17 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 18 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 19 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 21 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 22 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 46 47 48 A A A Frequencies -- 1483.5626 1518.1609 1539.0085 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7063 0.8048 9.8868 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 0.01 0.00 0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 5 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 6 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 7 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 11 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 12 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 16 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 17 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 18 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 19 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 20 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 21 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 22 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 23 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9802 1573.4873 1613.1478 Red. masses -- 2.7007 1.2332 3.8025 Frc consts -- 3.9170 1.7990 5.8300 IR Inten -- 18.6380 1.2174 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 4 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 5 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 6 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 7 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 11 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 12 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 13 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 14 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 15 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 16 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 17 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 19 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 20 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 22 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7265 3016.5035 3032.3301 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7120 36.2197 76.5033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 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 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 14 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.42 20 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.15 -0.42 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.49 0.16 0.14 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.49 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4183 3058.2849 3111.4282 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2502 IR Inten -- 3.7156 54.7750 40.9804 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 -0.01 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 14 6 0.04 0.01 -0.05 -0.04 0.00 0.05 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 20 1 -0.11 -0.21 0.54 0.10 0.19 -0.49 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.36 0.13 0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 23 1 0.36 0.13 -0.08 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3535 3163.3320 3182.7996 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9958 2.4078 29.6946 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 11 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 12 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 16 1 0.13 0.16 0.24 0.08 0.11 0.16 0.26 0.31 0.49 17 1 -0.13 0.16 -0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 18 1 0.08 -0.62 -0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 19 1 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.01 20 1 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 1 -0.09 -0.62 0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6308 3240.2504 3259.6331 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9028 IR Inten -- 25.2846 0.3582 8.2256 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 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 6 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.898941806.480631945.97622 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.4 (Joules/Mol) 121.38753 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.75 189.71 233.98 241.10 (Kelvin) 334.60 380.65 562.76 758.98 790.30 838.19 859.49 1008.57 1071.36 1123.97 1176.31 1177.46 1205.11 1222.08 1247.19 1332.11 1383.32 1383.71 1398.68 1450.48 1463.07 1474.66 1513.38 1542.88 1554.19 1599.01 1674.68 1708.77 1714.05 1724.90 1744.59 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.11 2102.45 2134.51 2184.29 2214.29 2257.41 2263.89 2320.96 4268.45 4340.07 4362.84 4364.41 4400.18 4476.65 4547.04 4551.32 4579.33 4602.11 4661.99 4689.88 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.636 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 25.104 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 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 0.133243D-72 -72.875355 -167.801706 Total V=0 0.126536D+17 16.102215 37.076720 Vib (Bot) 0.280170D-86 -86.552578 -199.294677 Vib (Bot) 1 0.313320D+01 0.495989 1.142056 Vib (Bot) 2 0.184420D+01 0.265807 0.612044 Vib (Bot) 3 0.154538D+01 0.189035 0.435268 Vib (Bot) 4 0.124214D+01 0.094170 0.216833 Vib (Bot) 5 0.120354D+01 0.080462 0.185271 Vib (Bot) 6 0.845967D+00 -0.072647 -0.167275 Vib (Bot) 7 0.732499D+00 -0.135193 -0.311293 Vib (Bot) 8 0.458626D+00 -0.338542 -0.779521 Vib (Bot) 9 0.303870D+00 -0.517312 -1.191154 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260894D+00 -0.583536 -1.343642 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.266067D+03 2.424992 5.583750 Vib (V=0) 1 0.367285D+01 0.565003 1.300968 Vib (V=0) 2 0.241077D+01 0.382157 0.879948 Vib (V=0) 3 0.212425D+01 0.327206 0.753419 Vib (V=0) 4 0.183899D+01 0.264580 0.609219 Vib (V=0) 5 0.180327D+01 0.256061 0.589603 Vib (V=0) 6 0.148268D+01 0.171047 0.393851 Vib (V=0) 7 0.138688D+01 0.142039 0.327056 Vib (V=0) 8 0.117848D+01 0.071323 0.164227 Vib (V=0) 9 0.108510D+01 0.035468 0.081668 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645125D+06 5.809644 13.377200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001254 -0.000006269 0.000003056 2 6 0.000003698 0.000006195 0.000003637 3 6 0.000008026 -0.000003562 -0.000001970 4 1 -0.000001443 -0.000000648 0.000001986 5 1 0.000003766 -0.000001660 -0.000001848 6 1 -0.000000413 -0.000000144 0.000001190 7 1 -0.000000804 -0.000000432 0.000000329 8 8 -0.000005799 -0.000000945 0.000003600 9 8 -0.000006614 0.000007816 -0.000001859 10 6 -0.000001760 -0.000000420 -0.000000115 11 6 0.000002194 0.000001048 -0.000002686 12 6 -0.000003187 -0.000002203 0.000003790 13 6 0.000002617 0.000002252 -0.000002927 14 6 -0.000000793 -0.000001637 -0.000001606 15 6 -0.000000176 0.000000484 0.000000910 16 1 -0.000000128 -0.000000370 -0.000000723 17 1 0.000000258 0.000000365 -0.000000980 18 1 -0.000000233 -0.000000117 -0.000000431 19 1 0.000000915 0.000000292 -0.000001011 20 1 0.000001039 -0.000000591 -0.000001277 21 1 -0.000002790 0.000000347 0.000002163 22 1 0.000000142 0.000000307 -0.000001602 23 1 0.000000233 -0.000000107 -0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008026 RMS 0.000002637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007247 RMS 0.000001461 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 --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40584 Eigenvalues --- 0.42544 0.43452 0.44316 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.56946 0.56943 0.17308 -0.17306 -0.15254 D29 D45 D51 D75 D59 1 0.15252 -0.12040 0.12039 0.11463 -0.11463 Angle between quadratic step and forces= 66.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00000000 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 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R4 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R5 2.61422 0.00000 0.00000 0.00002 0.00002 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34829 0.00000 0.00000 0.00003 0.00003 4.34832 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63212 -0.00001 0.00000 0.00000 0.00000 2.63212 R11 4.34847 0.00000 0.00000 -0.00015 -0.00015 4.34832 R12 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93002 0.00000 0.00000 0.00003 0.00003 1.93005 A2 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A3 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A4 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A5 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A6 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A7 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A8 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A10 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A11 1.54593 0.00000 0.00000 0.00012 0.00012 1.54605 A12 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A13 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A15 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A16 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A17 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A18 1.78493 0.00000 0.00000 -0.00009 -0.00009 1.78483 A19 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A20 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 A21 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A24 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A27 1.69854 0.00000 0.00000 -0.00005 -0.00005 1.69849 A28 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A29 1.73627 0.00000 0.00000 0.00000 0.00000 1.73626 A30 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A31 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A32 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A35 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A36 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A38 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A43 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A44 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.69854 0.00000 0.00000 -0.00005 -0.00005 1.69849 A46 1.64392 0.00000 0.00000 0.00002 0.00002 1.64394 A47 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A48 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A49 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A50 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 D1 2.37581 0.00000 0.00000 0.00023 0.00023 2.37604 D2 -1.78351 0.00000 0.00000 0.00026 0.00026 -1.78325 D3 0.30120 0.00000 0.00000 0.00024 0.00024 0.30144 D4 -2.37584 0.00000 0.00000 -0.00020 -0.00020 -2.37604 D5 1.78346 0.00000 0.00000 -0.00022 -0.00022 1.78325 D6 -0.30124 0.00000 0.00000 -0.00020 -0.00020 -0.30144 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.59240 0.00000 0.00000 -0.00001 -0.00001 2.59240 D9 -1.77275 0.00000 0.00000 -0.00010 -0.00010 -1.77285 D10 -2.59241 0.00000 0.00000 0.00002 0.00002 -2.59239 D11 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D12 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 D13 1.77277 0.00000 0.00000 0.00008 0.00008 1.77285 D14 -1.91805 0.00000 0.00000 0.00011 0.00011 -1.91794 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 0.18708 0.00000 0.00000 0.00009 0.00009 0.18717 D17 -2.47190 0.00000 0.00000 0.00016 0.00016 -2.47174 D18 2.16062 0.00000 0.00000 0.00003 0.00003 2.16065 D19 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D20 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D21 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D22 -3.03986 0.00000 0.00000 0.00000 0.00000 -3.03987 D23 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D24 -0.92570 0.00000 0.00000 -0.00002 -0.00002 -0.92572 D25 -1.00148 0.00000 0.00000 0.00003 0.00003 -1.00145 D26 -3.12504 0.00000 0.00000 0.00003 0.00003 -3.12502 D27 1.11268 0.00000 0.00000 0.00002 0.00002 1.11270 D28 -0.18699 0.00000 0.00000 -0.00018 -0.00018 -0.18717 D29 2.47190 0.00000 0.00000 -0.00016 -0.00016 2.47174 D30 -2.16048 0.00000 0.00000 -0.00017 -0.00017 -2.16065 D31 -0.99647 0.00000 0.00000 -0.00004 -0.00004 -0.99651 D32 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12706 D33 -3.11064 0.00000 0.00000 -0.00002 -0.00002 -3.11066 D34 3.03991 0.00000 0.00000 -0.00005 -0.00005 3.03987 D35 -1.11972 0.00000 0.00000 -0.00003 -0.00003 -1.11975 D36 0.92575 0.00000 0.00000 -0.00003 -0.00003 0.92572 D37 1.00152 0.00000 0.00000 -0.00007 -0.00007 1.00145 D38 3.12508 0.00000 0.00000 -0.00006 -0.00006 3.12502 D39 -1.11264 0.00000 0.00000 -0.00006 -0.00006 -1.11270 D40 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 2.89302 0.00000 0.00000 -0.00003 -0.00003 2.89298 D42 -2.89299 0.00000 0.00000 0.00001 0.00001 -2.89298 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D45 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D46 -2.98718 0.00000 0.00000 -0.00006 -0.00006 -2.98724 D47 1.73972 0.00000 0.00000 -0.00003 -0.00003 1.73970 D48 -2.81014 0.00000 0.00000 -0.00004 -0.00004 -2.81018 D49 -0.09512 0.00000 0.00000 -0.00009 -0.00009 -0.09520 D50 1.15229 0.00000 0.00000 0.00006 0.00006 1.15234 D51 -0.58101 0.00000 0.00000 0.00005 0.00005 -0.58096 D52 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D53 -1.73977 0.00000 0.00000 0.00007 0.00007 -1.73970 D54 2.81012 0.00000 0.00000 0.00007 0.00007 2.81018 D55 0.09516 0.00000 0.00000 0.00004 0.00004 0.09520 D56 -1.21341 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D57 0.96154 0.00000 0.00000 -0.00002 -0.00002 0.96153 D58 2.96122 0.00000 0.00000 -0.00002 -0.00002 2.96120 D59 0.55052 0.00000 0.00000 -0.00005 -0.00005 0.55047 D60 2.72548 0.00000 0.00000 -0.00005 -0.00005 2.72542 D61 -1.55803 0.00000 0.00000 -0.00006 -0.00006 -1.55809 D62 -3.00532 0.00000 0.00000 -0.00002 -0.00002 -3.00534 D63 -0.83037 0.00000 0.00000 -0.00003 -0.00003 -0.83039 D64 1.16931 0.00000 0.00000 -0.00003 -0.00003 1.16928 D65 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D66 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D67 -2.09733 0.00000 0.00000 0.00001 0.00001 -2.09732 D68 -2.16734 0.00000 0.00000 0.00003 0.00003 -2.16732 D69 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D70 2.01853 0.00000 0.00000 0.00002 0.00002 2.01855 D71 2.09729 0.00000 0.00000 0.00003 0.00003 2.09732 D72 -2.01857 0.00000 0.00000 0.00002 0.00002 -2.01855 D73 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D74 1.21346 0.00000 0.00000 -0.00003 -0.00003 1.21342 D75 -0.55049 0.00000 0.00000 0.00002 0.00002 -0.55048 D76 3.00528 0.00000 0.00000 0.00006 0.00006 3.00534 D77 -0.96150 0.00000 0.00000 -0.00003 -0.00003 -0.96153 D78 -2.72545 0.00000 0.00000 0.00002 0.00002 -2.72543 D79 0.83032 0.00000 0.00000 0.00007 0.00007 0.83039 D80 -2.96117 0.00000 0.00000 -0.00003 -0.00003 -2.96120 D81 1.55806 0.00000 0.00000 0.00002 0.00002 1.55809 D82 -1.16935 0.00000 0.00000 0.00007 0.00007 -1.16928 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.819623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5819 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5614 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5612 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8904 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8914 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2926 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2497 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9512 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.0524 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4613 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.5752 -DE/DX = 0.0 ! ! A12 A(9,2,15) 102.2654 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2479 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9516 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0482 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4601 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5809 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.2688 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8391 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8396 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.541 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.7622 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.1313 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5411 -DE/DX = 0.0 ! ! A25 A(10,11,17) 119.7621 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.1313 -DE/DX = 0.0 ! ! A27 A(3,12,11) 97.3191 -DE/DX = 0.0 ! ! A28 A(3,12,13) 94.1889 -DE/DX = 0.0 ! ! A29 A(3,12,18) 99.4807 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.668 -DE/DX = 0.0 ! ! A31 A(11,12,18) 119.0007 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.9487 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8252 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.1652 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.0579 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9629 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.1839 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3239 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8253 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9631 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.1837 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.165 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.0582 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3236 -DE/DX = 0.0 ! ! A45 A(2,15,10) 97.3194 -DE/DX = 0.0 ! ! A46 A(2,15,14) 94.1897 -DE/DX = 0.0 ! ! A47 A(2,15,21) 99.4758 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6684 -DE/DX = 0.0 ! ! A49 A(10,15,21) 119.0016 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.949 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1238 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.1874 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2578 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1257 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.185 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2596 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0023 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5336 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -101.5711 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5342 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.003 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.8923 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 101.5725 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -109.8962 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) -0.001 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7187 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6293 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 123.7943 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 57.0958 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -64.5756 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 178.2282 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) -174.1714 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 64.1573 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -53.039 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -57.3805 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -179.0519 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 63.7519 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7138 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6293 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -123.7864 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -57.0936 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 64.5771 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -178.2263 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 174.1742 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -64.1551 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 53.0415 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 57.3829 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 179.0537 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -63.7497 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0009 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 165.7578 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -165.7562 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0007 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -66.0242 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 33.2876 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -171.1527 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 99.6788 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -161.0094 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -5.4497 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 66.0213 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -33.2893 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 171.1552 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -99.6815 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 161.0079 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 5.4523 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -69.5234 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 55.0923 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 169.6653 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 31.5425 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 156.1583 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -89.2687 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -172.1922 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -47.5764 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 66.9965 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0008 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.1778 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.168 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.1794 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) -0.0009 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.6533 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.1661 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.6553 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) -0.0011 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 69.5259 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -31.541 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 172.1896 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -55.09 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -156.1569 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 47.5737 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -169.6627 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 89.2704 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -66.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C9H12O2|VRT114|22- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.0589166714,-0.0796029207,-0.1 544710736|C,-1.8034424641,0.6114652377,-1.1994731322|C,-1.8030796041,- 0.7719218027,-1.1993133013|H,0.357088561,-0.0794194266,0.8976671917|H, -2.1316739335,1.2658475974,-1.9953852032|H,-2.1309434934,-1.4266345906 ,-1.9951068008|H,0.9478927518,-0.0794214534,-0.8099869346|O,-0.7389711 528,-1.2239103156,-0.4224996109|O,-0.7396077979,1.0641842228,-0.422706 4087|C,-3.3052104638,0.6254780817,1.2009301817|C,-3.3049000418,-0.7859 622107,1.2011523276|C,-3.627350451,-1.4468901726,0.0301466162|C,-4.635 2771417,-0.8597107321,-0.9359825121|C,-4.6356216319,0.6979558257,-0.93 62323094|C,-3.6279693521,1.2858930917,0.0297208047|H,-2.8385641572,1.1 653366185,2.0210110712|H,-2.8380260009,-1.3253554758,2.0214103604|H,-3 .4896893894,-2.5258106456,-0.0222112571|H,-4.4639844659,-1.2527747768, -1.9471543272|H,-4.4644876757,1.0907744967,-1.9475266304|H,-3.49075132 82,2.3648518363,-0.0230095409|H,-5.632992917,1.0588204119,-0.649491342 1|H,-5.6324824818,-1.220926597,-0.6491061689||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.4905865|RMSD=1.714e-009|RMSF=2.637e-006|ZeroPoint=0 .1934433|Thermal=0.2029314|Dipole=-0.0624126,-0.0000211,-0.4248247|Dip oleDeriv=1.327158,0.0001861,0.0029366,0.000218,0.6170132,-0.0000273,0. 2261931,0.0000361,0.494695,0.7229217,0.2551816,0.0150443,0.5377171,0.1 344816,-0.045309,0.4148063,0.0985106,0.0772068,0.7234301,-0.2549364,0. 0150245,-0.5373216,0.1340714,0.045309,0.4149432,-0.0982926,0.0772544,- 0.0552928,-0.0000225,-0.0045562,-0.0000379,0.0305855,-0.0000186,-0.114 1258,-0.0000443,-0.1335803,0.00364,-0.0387797,-0.0189219,-0.0000022,0. 0617085,0.0384725,-0.0293278,0.0956359,-0.0344651,0.0035993,0.0387597, -0.0188877,-0.0000508,0.0617109,-0.0384883,-0.0292611,-0.0956878,-0.03 44466,-0.3091187,-0.0000764,0.0793853,-0.0000756,0.0166806,0.0000136,0 .1983972,0.0000424,-0.0927562,-1.2397619,0.0272374,-0.0569474,0.031723 ,-0.5101255,-0.0647229,-0.5847777,0.1051399,-0.1915879,-1.2396979,-0.0 275617,-0.0570247,-0.0322093,-0.5101598,0.0647525,-0.5846948,-0.105361 ,-0.1915875,-0.1498525,0.206479,0.1192177,-0.0338929,-0.0098424,0.0165 026,0.1843226,0.0269082,-0.044486,-0.149786,-0.2065173,0.1192767,0.033 8987,-0.0099182,-0.016475,0.1842869,-0.0268406,-0.0444446,0.1646514,0. 1541335,0.0428839,0.007916,0.1160975,0.0164678,-0.0364199,-0.00828,0.0 083576,0.0993834,0.0057069,-0.0604564,0.007442,-0.002643,0.0128738,0.0 213341,0.1019429,0.1861056,0.0994044,-0.0056888,-0.0604485,-0.0073948, -0.0026813,-0.0128433,0.0213798,-0.1018731,0.1861408,0.1647022,-0.1540 6,0.0429369,-0.0079026,0.1160236,-0.0164806,-0.036422,0.0081998,0.0083 627,0.0593359,-0.0515937,-0.1214204,-0.0195472,0.0107949,-0.0631786,-0 .0559859,-0.0594226,-0.0461792,0.0593081,0.0515803,-0.121463,0.01955,0 .0108641,0.0631097,-0.0560176,0.0593818,-0.0462244,0.0276175,-0.010857 ,-0.0273028,0.0155156,-0.1377499,0.0017368,-0.0340528,0.016808,0.04008 84,0.0311542,0.0380813,0.0637922,0.0060777,-0.0196366,-0.0601609,-0.04 01118,-0.1070744,-0.1492557,0.0311744,-0.0380441,0.0637874,-0.0060702, -0.0196098,0.0601522,-0.0401539,0.1070166,-0.1493102,0.0276288,0.01089 38,-0.027307,-0.0154585,-0.1377505,-0.0016893,-0.0340439,-0.0167478,0. 0400918,-0.2008283,0.1146779,0.0052099,0.0145577,0.0250684,-0.014864,0 .0048615,0.0055952,0.0200122,-0.2007713,-0.1147798,0.0052408,-0.014652 2,0.0250168,0.0148674,0.0048703,-0.0055932,0.0200084|Polar=113.2399251 ,0.0042783,96.1872854,-2.2832797,-0.0006725,95.3371176|PG=C01 [X(C9H12 O2)]|NImag=1||0.59702085,0.00004823,0.36737933,0.03236118,0.00003201,0 .66389274,-0.03581484,0.04482965,-0.02946802,0.30004835,0.01753291,0.0 0782042,0.01408121,-0.00136752,0.69124302,-0.02528531,0.03317005,-0.01 962140,0.24439193,-0.18433509,0.40857257,-0.03578006,-0.04486181,-0.02 944934,-0.05809321,0.05266237,0.00306647,0.30004857,-0.01756293,0.0077 7948,-0.01410147,-0.05251104,-0.34540878,0.02219400,0.00120930,0.69132 258,-0.02526373,-0.03318792,-0.01961136,0.00308899,-0.02213382,-0.0797 6513,0.24429030,0.18440345,0.40849411,-0.06767822,-0.00000956,-0.04679 456,0.00024579,0.00304796,-0.00177897,0.00024562,-0.00304480,-0.001776 99,0.07955659,-0.00001084,-0.04936178,-0.00003860,-0.00346469,-0.00557 652,0.00222503,0.00346863,-0.00557697,-0.00222486,0.00001142,0.0590276 4,-0.05776906,-0.00004095,-0.30890759,0.00271165,0.00148128,0.00051009 ,0.00271174,-0.00147840,0.00051078,0.06982965,0.00004416,0.32249417,-0 .00082211,-0.00605678,-0.00492652,-0.05172393,0.03704323,-0.07345349,0 .00320819,0.00880200,-0.00118740,-0.00093961,0.00144825,-0.00028168,0. 07282838,-0.00186631,-0.00212594,-0.00202412,0.04912708,-0.17049686,0. 14423302,0.01000776,-0.00641773,0.02099810,-0.00037309,0.00076289,-0.0 0004305,-0.05514209,0.17003030,0.00163341,-0.00115555,-0.00236004,-0.0 8992975,0.15383195,-0.19543962,0.00293138,-0.01001313,0.00787431,-0.00 069184,0.00085145,-0.00007688,0.08497231,-0.14751898,0.20650520,-0.000 82681,0.00605685,-0.00492900,0.00321777,-0.00879752,-0.00117490,-0.051 67631,-0.03699093,-0.07336222,-0.00093903,-0.00144933,-0.00028142,-0.0 0130226,0.00027933,0.00098788,0.07276587,0.00186775,-0.00212104,0.0020 2122,-0.01000147,-0.00643088,-0.02099705,-0.04907867,-0.17059922,-0.14 427530,0.00037197,0.00076207,0.00004268,-0.00027972,-0.00014698,0.0008 2591,0.05510276,0.17014604,0.00163216,0.00115623,-0.00236041,0.0029283 5,0.01001795,0.00787681,-0.08983280,-0.15388443,-0.19538586,-0.0006913 8,-0.00085196,-0.00007668,0.00098831,-0.00082546,-0.00074182,0.0848809 6,0.14757276,0.20644883,-0.19046222,-0.00002950,0.10748927,0.00113507, 0.00090748,0.00133404,0.00113284,-0.00090527,0.00133040,0.00871177,0.0 0000034,-0.00342090,-0.00036674,0.00009784,0.00008454,-0.00036623,-0.0 0009798,0.00008428,0.21946417,-0.00002953,-0.04503379,0.00001909,-0.00 481851,-0.00240002,-0.00713686,0.00482105,-0.00239716,0.00713767,0.000 00301,0.00647931,-0.00000336,0.00086969,-0.00018491,-0.00059931,-0.000 86980,-0.00018529,0.00059947,0.00003103,0.06204790,0.11280312,0.000020 83,-0.16104271,0.00229982,0.00092659,-0.00027671,0.00229952,-0.0009252 5,-0.00027774,0.02452999,0.00000445,-0.01833350,-0.00004722,0.00007947 ,0.00030572,-0.00004704,-0.00007935,0.00030557,-0.12220882,-0.00002499 ,0.15190243,-0.13032383,-0.05250061,-0.01429910,-0.03148550,0.02201592 ,-0.03146924,-0.14235926,0.07041958,-0.09245276,-0.00973050,-0.0203200 6,-0.00678624,0.00469239,0.00066893,-0.00099735,-0.01634370,0.00596663 ,-0.00718546,-0.01963281,-0.03574318,-0.00944421,0.33986687,-0.0352438 6,-0.14116047,0.00241363,0.02258693,-0.04232912,0.01396950,0.03264414, -0.10778574,0.01911185,-0.00703564,-0.00330338,-0.00506192,-0.00007524 ,-0.00395618,-0.00266817,-0.01608785,0.01138557,-0.00543177,-0.0177887 8,-0.00946573,0.00136690,0.01828748,0.35301609,-0.01998773,-0.00292564 ,-0.07467018,-0.03784856,0.02945753,-0.01161007,-0.07801363,0.04028212 ,-0.09840872,-0.02135362,-0.02754688,0.00186339,-0.00028542,0.00047436 ,0.00148819,-0.01845013,0.01087674,-0.00806480,0.00819733,0.00555190,0 .01355404,0.15426469,-0.04165233,0.16600997,-0.13038541,0.05252493,-0. 01431277,-0.14229805,-0.07045403,-0.09242707,-0.03146111,-0.02201498,- 0.03145693,-0.00974651,0.02031621,-0.00679371,-0.01634777,-0.00598315, -0.00718705,0.00469302,-0.00066512,-0.00099883,-0.01966314,0.03573610, -0.00944954,0.02266477,0.00970914,0.00840497,0.33990246,0.03526519,-0. 14113277,-0.00240412,-0.03267610,-0.10785142,-0.01916209,-0.02258584,- 0.04236184,-0.01398118,0.00702867,-0.00328202,0.00505954,0.01606874,0. 01139005,0.00542361,0.00007968,-0.00395621,0.00266890,0.01778515,-0.00 943737,-0.00136849,-0.00966292,-0.06064805,-0.01566158,-0.01829066,0.3 5302988,-0.02000136,0.00293087,-0.07467212,-0.07798461,-0.04032717,-0. 09840017,-0.03782868,-0.02946933,-0.01160169,-0.02137185,0.02753716,0. 00185689,-0.01844620,-0.01089094,-0.00806375,-0.00028500,-0.00047332,0 .00148748,0.00819805,-0.00554337,0.01355632,0.00839948,0.01567865,0.00 632302,0.15424995,0.04169897,0.16599764,0.00015014,0.00019170,0.000501 68,0.00077612,-0.00515802,0.00291684,0.00403972,0.00903944,0.00182298, 0.00009075,0.00003871,0.00007100,-0.00091288,0.00061019,0.00085027,-0. 00185708,-0.00033305,0.00158995,0.00022245,-0.00012995,0.00008443,0.00 109736,-0.00201353,-0.00161147,-0.00237361,0.00090289,0.00220428,0.234 28681,0.00218774,0.00000349,-0.00016517,-0.03104430,0.04102873,0.02917 475,-0.02849940,-0.04484832,0.01824049,-0.00001897,0.00004499,0.000017 50,0.00408014,-0.00153686,-0.00458236,0.00581453,0.00168318,-0.0050777 7,-0.00023133,0.00011206,0.00055596,0.00506397,0.00351301,-0.00132960, 0.00709183,-0.00240324,-0.00520817,0.04374686,0.65087005,-0.00120212,- 0.00363305,-0.00002094,0.03097574,-0.03303189,-0.02883930,0.00948562,0 .02471954,-0.01696845,0.00005468,0.00034557,0.00007883,-0.00389310,0.0 0144297,0.00416352,-0.00133805,0.00003195,0.00128307,0.00018326,0.0008 1703,-0.00044924,0.00110670,-0.00149615,0.00659660,-0.00804256,0.00253 193,0.00092738,0.21281748,0.00525432,0.64382427,0.00015138,-0.00019168 ,0.00050128,0.00403124,-0.00901690,0.00183323,0.00075911,0.00514039,0. 00292743,0.00009082,-0.00003865,0.00007102,-0.00185458,0.00033145,0.00 158765,-0.00091045,-0.00060958,0.00084807,0.00022219,0.00013007,0.0000 8470,-0.00236835,-0.00090252,0.00220187,0.00109909,0.00201253,-0.00161 212,-0.07120852,0.02166351,-0.03179523,0.23432039,-0.00218796,0.000002 61,0.00016520,0.02852875,-0.04485087,-0.01823338,0.03102938,0.04104763 ,-0.02919223,0.00001906,0.00004488,-0.00001745,-0.00581756,0.00168133, 0.00507951,-0.00407965,-0.00153857,0.00458273,0.00023149,0.00011204,-0 .00055607,-0.00709278,-0.00240754,0.00521198,-0.00506515,0.00351184,0. 00132853,-0.02157204,-0.30417035,-0.02857650,-0.04386204,0.65082761,-0 .00120317,0.00363140,-0.00002157,0.00949186,-0.02470486,-0.01695645,0. 03094467,0.03302465,-0.02883554,0.00005486,-0.00034547,0.00007885,-0.0 0133702,-0.00003256,0.00128231,-0.00389027,-0.00144370,0.00416125,0.00 018362,-0.00081680,-0.00044894,-0.00803797,-0.00253502,0.00092783,0.00 110593,0.00149686,0.00659450,-0.03180183,0.02862444,-0.10799409,0.2128 3064,-0.00516345,0.64382929,-0.00250850,0.00316848,0.00105751,0.008705 76,-0.03081612,-0.00944206,0.02871072,0.03748171,-0.02556310,0.0001470 2,-0.00009087,0.00004641,-0.00257389,0.00107053,0.00180125,-0.00648801 ,-0.00310951,0.00697479,0.00020395,-0.00092322,-0.00054689,-0.01334841 ,-0.00433312,0.00278118,-0.00009542,0.00207247,0.00368789,0.00223694,0 .01193639,-0.00323611,-0.08472487,-0.04136620,-0.10288807,0.25088756,- 0.00032624,-0.00045206,-0.00025901,-0.00450277,-0.00439523,0.00088081, 0.00620877,-0.00984342,-0.00465909,-0.00002567,-0.00003694,0.00008667, 0.00031913,-0.00055283,-0.00038380,0.00159250,0.00173063,-0.00118457,0 .00032337,0.00011648,-0.00015342,0.00411499,0.00165895,-0.00065687,0.0 0067733,0.00010784,0.00141085,-0.00794764,-0.03521639,-0.02559955,-0.0 2679251,-0.17314097,-0.13327185,-0.05484094,0.66701827,0.00131095,-0.0 0026750,-0.00003390,-0.02203754,0.05296487,0.01556852,-0.04696272,-0.0 5549539,0.02422457,-0.00018984,0.00012572,-0.00009233,0.00626693,-0.00 164671,-0.00517999,0.01183702,0.00423236,-0.01237860,-0.00091655,-0.00 008415,0.00061247,0.00338884,0.00282799,-0.00266234,0.00289499,-0.0046 0000,-0.00326768,0.01275775,-0.06917525,0.02380227,-0.08216806,-0.0763 8225,-0.28631301,0.21522247,0.13438384,0.48520122,-0.00039848,0.000334 85,0.00014220,-0.00291591,0.00586926,0.00177716,-0.01771396,-0.0055396 4,0.00213413,-0.00003836,0.00000768,0.00000052,0.00076853,-0.00030684, -0.00052689,0.00073501,0.00023563,-0.00169419,-0.00020198,-0.00017407, 0.00004517,-0.00242732,-0.00049723,0.00027488,0.00053976,-0.00054472,- 0.00050527,-0.00023666,-0.00120378,0.00373627,-0.00339564,0.00469011,- 0.00406248,-0.11748859,0.03418709,-0.06878586,0.52305427,-0.00014246,0 .00044460,0.00007183,0.00012231,0.00050801,0.00075032,-0.00206832,0.00 067809,-0.00075826,0.00000235,-0.00004424,-0.00000791,-0.00028374,-0.0 0010736,0.00041206,0.00069887,-0.00008586,-0.00035491,-0.00006161,-0.0 0012090,0.00001974,-0.00161697,-0.00037500,0.00003858,0.00080791,-0.00 021681,-0.00037265,-0.00058566,-0.00458141,0.00483716,-0.00954432,0.01 843096,-0.00197077,0.03135819,-0.10802547,0.01820872,0.02505639,0.4586 2940,-0.00063921,-0.00072901,-0.00060663,0.00141237,-0.00326093,-0.001 35274,0.00312046,0.00330965,-0.00105501,0.00000897,-0.00003830,0.00007 818,-0.00035943,0.00021068,0.00030360,0.00276656,0.00015732,0.00029386 ,0.00028273,0.00019682,-0.00009247,0.00203354,-0.00073509,0.00064013,- 0.00024473,0.00038667,0.00015647,0.00258373,0.00699592,-0.00383893,-0. 02245309,0.00355940,-0.02590182,-0.05890464,0.02641890,-0.12067749,-0. 03004113,0.03417055,0.55335249,-0.00039856,-0.00033505,0.00014218,-0.0 1772084,0.00553082,0.00213282,-0.00291267,-0.00587057,0.00177903,-0.00 003834,-0.00000767,0.00000052,0.00073482,-0.00023531,-0.00169494,0.000 76806,0.00030708,-0.00052674,-0.00020213,0.00017401,0.00004514,0.00053 975,0.00054493,-0.00050571,-0.00242838,0.00049657,0.00027504,-0.003397 07,-0.00470132,-0.00406104,-0.00023752,0.00120725,0.00373808,0.0027324 0,0.02174872,-0.00095322,-0.07261615,0.00428566,-0.00170282,0.52308301 ,0.00014195,0.00044472,-0.00007204,0.00206103,0.00068084,0.00075898,-0 .00012342,0.00050610,-0.00075008,-0.00000233,-0.00004423,0.00000795,-0 .00069779,-0.00008634,0.00035427,0.00028402,-0.00010717,-0.00041216,0. 00006171,-0.00012086,-0.00001973,-0.00080748,-0.00021699,0.00037257,0. 00161692,-0.00037380,-0.00003820,0.00952726,0.01843243,0.00195469,0.00 058853,-0.00458422,-0.00483523,0.01095221,-0.01669985,0.01073268,-0.00 424719,-0.16116172,-0.00285122,-0.02503554,0.45858582,-0.00063960,0.00 072838,-0.00060685,0.00312188,-0.00330846,-0.00105457,0.00141037,0.003 26100,-0.00135297,0.00000894,0.00003836,0.00007818,0.00276761,-0.00015 572,0.00029420,-0.00035935,-0.00021082,0.00030365,0.00028287,-0.000196 67,-0.00009243,-0.00024420,-0.00038672,0.00015647,0.00203267,0.0007362 8,0.00063992,-0.02245427,-0.00358373,-0.02590075,0.00258659,-0.0069941 4,-0.00383495,0.00358967,0.02060534,0.00707950,-0.00170249,0.00287623, -0.08131699,-0.03001739,-0.03415475,0.55337099,-0.00250734,-0.00317080 ,0.00105869,0.02873902,-0.03747518,-0.02555831,0.00868745,0.03082328,- 0.00945045,0.00014694,0.00009097,0.00004641,-0.00649199,0.00310759,0.0 0697779,-0.00257293,-0.00107113,0.00180122,0.00020349,0.00092357,-0.00 054720,-0.00009332,-0.00207199,0.00369033,-0.01335451,0.00432695,0.002 77807,-0.08475663,0.04137562,-0.10296530,0.00223846,-0.01192262,-0.003 24344,-0.00926296,-0.00183237,0.01443512,0.00274660,-0.01094248,0.0036 0197,-0.11745873,-0.03138194,-0.05888450,0.25084413,0.00032551,-0.0004 5316,0.00025970,-0.00620646,-0.00984587,0.00465858,0.00450357,-0.00439 573,-0.00087933,0.00002568,-0.00003698,-0.00008667,-0.00159311,0.00173 065,0.00118404,-0.00031824,-0.00055301,0.00038327,-0.00032367,0.000116 78,0.00015335,-0.00067688,0.00010731,-0.00141029,-0.00412148,0.0016580 1,0.00065631,0.02680725,-0.17304549,0.13319084,0.00796926,-0.03518753, 0.02561697,0.00183540,-0.00522315,0.00705550,-0.02174011,-0.01672395,- 0.02059665,-0.03421326,-0.10806915,-0.02644954,0.05473443,0.66698063,0 .00131070,0.00026943,-0.00003433,-0.04699572,0.05548604,0.02421011,-0. 02201074,-0.05297290,0.01558256,-0.00018974,-0.00012588,-0.00009229,0. 01184361,-0.00423004,-0.01238296,0.00626572,0.00164904,-0.00517977,-0. 00091662,0.00008355,0.00061246,0.00289226,0.00460103,-0.00326981,0.003 39350,-0.00282674,-0.00265999,-0.08221402,0.07631052,-0.28637712,0.012 72379,0.06919978,0.02377175,0.01443708,-0.00706159,-0.04412121,-0.0009 4134,-0.01072577,0.00709015,-0.06876657,-0.01824339,-0.12066527,0.2152 6876,-0.13435555,0.48529023,-0.00008095,0.00027518,0.00014009,-0.00167 165,0.00262514,0.00165567,-0.00090110,-0.00236341,0.00088272,-0.000048 56,-0.00000128,-0.00002772,0.00021122,-0.00006183,-0.00034436,0.000260 25,0.00011036,-0.00020021,-0.00001859,-0.00004196,-0.00002519,0.000002 46,0.00019120,-0.00035446,0.00020578,-0.00046717,-0.00023580,-0.089034 64,-0.06773819,-0.10060560,0.00136954,0.00455666,-0.00000277,0.0056460 1,-0.00050948,-0.00261898,-0.00083089,0.00072093,0.00035429,0.00478984 ,-0.00103639,-0.00480953,0.00067325,-0.00392925,-0.00770240,0.08519548 ,-0.00009739,-0.00021716,-0.00040138,-0.00054945,0.00023134,-0.0003144 9,-0.00059294,-0.00014608,0.00033078,0.00012919,-0.00000909,0.00005228 ,0.00017311,-0.00001375,-0.00006688,0.00001128,-0.00000998,0.00002459, 0.00003569,0.00002461,0.00005998,0.00045184,0.00004414,0.00018678,-0.0 0007878,0.00011771,0.00069604,-0.06310975,-0.12683423,-0.10230483,-0.0 1419012,-0.01138589,-0.02625955,0.00065387,-0.00562798,0.00225981,0.00 021590,-0.00027081,0.00036153,-0.00084556,-0.00088421,0.00327772,0.009 40390,0.01075635,0.01277750,0.06685070,0.13235238,0.00004967,-0.000348 93,-0.00029389,-0.00013637,-0.00163103,-0.00140352,0.00050912,0.001746 41,-0.00052131,0.00012975,-0.00003455,0.00003940,-0.00005664,-0.000019 10,0.00014243,-0.00021139,-0.00007692,0.00018733,0.00003213,0.00000631 ,0.00002033,0.00019069,-0.00005783,0.00028743,0.00043573,0.00066433,0. 00125110,-0.09719892,-0.10055584,-0.21300458,0.00106115,0.00022076,0.0 0357189,-0.00293473,0.00075033,0.00305931,0.00065907,0.00036689,0.0000 4951,0.00008006,0.00376202,-0.00119439,-0.01498011,-0.01495877,-0.0142 7125,0.10995870,0.11103361,0.22279081,-0.00008087,-0.00027498,0.000139 98,-0.00090253,0.00236300,0.00088196,-0.00167015,-0.00262522,0.0016559 8,-0.00004850,0.00000124,-0.00002769,0.00026036,-0.00011030,-0.0002002 1,0.00021117,0.00006190,-0.00034424,-0.00001858,0.00004190,-0.00002518 ,0.00020549,0.00046712,-0.00023583,0.00000280,-0.00019129,-0.00035421, 0.00136513,-0.00455045,-0.00001314,-0.08908994,0.06772081,-0.10067018, 0.00067602,0.00392203,-0.00769712,0.00478912,0.00103750,-0.00480875,-0 .00083044,-0.00072107,0.00035461,0.00564598,0.00051357,-0.00261775,-0. 00222773,0.00035213,0.00180109,0.08525155,0.00009750,-0.00021699,0.000 40143,0.00059283,-0.00014539,-0.00033056,0.00054856,0.00023104,0.00031 468,-0.00012918,-0.00000915,-0.00005229,-0.00001121,-0.00001003,-0.000 02463,-0.00017301,-0.00001380,0.00006679,-0.00003572,0.00002458,-0.000 05999,0.00007879,0.00011755,-0.00069562,-0.00045185,0.00004381,-0.0001 8688,0.01419597,-0.01137336,0.02626434,0.06309418,-0.12671215,0.102233 32,-0.00941292,0.01075453,-0.01278881,0.00084802,-0.00088559,-0.003279 98,-0.00021594,-0.00027146,-0.00036126,-0.00064994,-0.00562911,-0.0022 5804,-0.00035310,0.00126506,-0.00028681,-0.06683505,0.13222298,0.00004 937,0.00034881,-0.00029417,0.00050974,-0.00174603,-0.00052060,-0.00013 753,0.00163021,-0.00140377,0.00012978,0.00003464,0.00003943,-0.0002114 4,0.00007686,0.00018733,-0.00005651,0.00001911,0.00014228,0.00003216,- 0.00000628,0.00002037,0.00043616,-0.00066372,0.00125132,0.00019080,0.0 0005799,0.00028741,0.00105676,-0.00021597,0.00356374,-0.09726098,0.100 48655,-0.21307060,-0.01498375,0.01494431,-0.01427239,0.00008152,-0.003 76210,-0.00119217,0.00065929,-0.00036651,0.00004980,-0.00293402,-0.000 74885,0.00306000,0.00180101,0.00028715,-0.00017354,0.11002651,-0.11095 687,0.22286344,0.00028476,-0.00042962,-0.00014488,-0.00122047,0.002116 45,0.00119726,-0.00129528,-0.00803678,0.00181423,-0.00000233,0.0000205 1,-0.00001914,0.00017757,-0.00026604,-0.00006524,0.00040365,0.00027679 ,-0.00029550,0.00002575,0.00011159,0.00004756,0.00068120,0.00141673,-0 .00055779,-0.00003689,-0.00014580,-0.00022422,0.00664741,-0.00190860,- 0.00172658,0.00291256,-0.00559370,-0.00021104,-0.04269557,0.03663497,- 0.00848958,-0.00076491,0.02259943,0.00039300,-0.00312841,-0.00208442,- 0.00391167,-0.00002069,-0.00192282,-0.00101838,0.00032343,-0.00002861, -0.00014811,-0.00358791,-0.00073581,0.00191646,0.04105881,-0.00000040, -0.00035906,-0.00006207,0.00036788,0.00017866,0.00025416,0.00065192,-0 .00175536,0.00016857,0.00001412,0.00003123,-0.00000268,0.00003716,-0.0 0005879,-0.00001530,-0.00028943,0.00008513,0.00059471,-0.00001365,0.00 005237,0.00003949,-0.00051932,0.00084480,-0.00057809,-0.00032896,0.000 31082,0.00004573,0.00063291,0.00061318,-0.00325682,0.00222560,-0.01153 878,0.00226059,0.04060109,-0.32767681,-0.01775378,-0.00082095,-0.00827 730,-0.00178987,0.00108661,0.00068702,0.00114883,0.00021432,0.00045398 ,0.00011616,0.00014505,-0.00064529,0.00010441,-0.00113660,0.00085861,0 .00014103,-0.04316648,0.34642003,-0.00005540,0.00011610,0.00009812,0.0 0064029,-0.00074694,-0.00040140,0.00071265,0.00439967,-0.00057256,-0.0 0000322,-0.00002895,-0.00000052,-0.00022346,0.00015364,0.00011604,-0.0 0014006,0.00004656,0.00001347,-0.00000934,-0.00004622,-0.00000857,-0.0 0052705,-0.00060266,-0.00000073,-0.00000742,0.00006683,-0.00004486,-0. 00470948,-0.00073853,-0.00440801,0.00289760,-0.03096224,0.00326142,-0. 00862870,-0.01095524,-0.05133533,-0.00067379,0.01942285,0.00255187,-0. 00282822,0.00161176,-0.00142663,-0.00069234,0.00072040,-0.00074423,-0. 00011983,-0.00175407,0.00017669,0.00245385,0.00072242,0.00013699,0.010 62653,0.01796728,0.05144435,-0.00025934,0.00002685,0.00009670,-0.00009 757,-0.00040486,0.00037961,-0.00014430,0.00011086,-0.00287452,0.000031 97,0.00000632,0.00002692,-0.00019439,-0.00005826,0.00002152,-0.0004213 3,0.00040340,0.00056847,0.00001821,-0.00002173,-0.00002126,0.00009730, -0.00018201,0.00028103,0.00017787,0.00004656,0.00005185,0.00015080,0.0 0022856,0.00018844,-0.00140581,0.00302587,-0.00282806,0.00130882,-0.01 014278,-0.02363367,-0.05607210,0.01479235,0.04198896,-0.00086270,-0.00 043476,-0.00180292,-0.00020206,-0.00074630,0.00002363,0.00001395,-0.00 003965,0.00004074,-0.00074749,-0.00064710,-0.00091825,0.00048237,-0.00 000471,0.00103404,0.06210086,0.00005624,-0.00013872,0.00012743,0.00010 226,0.00007911,-0.00039912,-0.00005223,-0.00011981,0.00042540,0.000015 99,0.00002157,0.00000326,-0.00001811,-0.00009193,0.00000796,-0.0003630 7,0.00011213,0.00005805,-0.00000983,0.00002389,0.00000664,0.00020902,0 .00025301,0.00001351,-0.00019210,0.00000953,-0.00003840,-0.00008059,-0 .00101699,0.00065044,0.00233294,0.00076508,0.00184218,-0.00431350,0.00 625984,0.01043851,0.01522905,-0.08103129,-0.08093559,0.00525611,-0.011 70707,-0.02667529,0.00179001,-0.00324359,0.00051484,-0.00011537,0.0001 2098,-0.00001428,0.00048142,0.00029895,0.00030760,-0.00055230,0.000402 51,-0.00035042,-0.01740440,0.08836457,0.00031304,0.00009370,0.00028055 ,0.00062572,-0.00070574,-0.00009087,0.00209536,-0.00027609,-0.00025103 ,0.00003655,0.00005280,-0.00000932,-0.00003116,-0.00005225,0.00023132, -0.00148898,-0.00008636,0.00091719,-0.00004233,-0.00001849,0.00004304, -0.00042101,0.00090089,-0.00029436,-0.00008342,0.00011629,0.00001320,0 .00027954,0.00109321,0.00049691,-0.00182469,0.00374112,-0.00235447,0.0 0159010,-0.00793529,-0.01975742,0.04009236,-0.08226525,-0.26220206,0.0 0040065,0.00238749,0.00277567,-0.00066582,-0.00009707,0.00066221,0.000 11300,-0.00012107,-0.00005639,-0.00119000,-0.00080393,-0.00050620,-0.0 0032887,0.00041500,0.00061244,-0.04202061,0.08641405,0.28662376,-0.000 25935,-0.00002689,0.00009674,-0.00014447,-0.00011169,-0.00287477,-0.00 009774,0.00040483,0.00037941,0.00003198,-0.00000630,0.00002693,-0.0004 2150,-0.00040365,0.00056848,-0.00019445,0.00005819,0.00002151,0.000018 20,0.00002172,-0.00002127,0.00017780,-0.00004644,0.00005180,0.00009735 ,0.00018212,0.00028106,-0.00140355,-0.00302750,-0.00282617,0.00015084, -0.00022805,0.00018872,-0.00020153,0.00074763,0.00002369,-0.00086065,0 .00043890,-0.00181502,-0.05605990,-0.01476920,0.04196061,0.00130249,0. 01013288,-0.02363160,-0.00074746,0.00064633,-0.00091833,0.00001389,0.0 0003961,0.00004072,-0.00015063,0.00010438,-0.00002009,0.00139083,-0.00 028901,-0.00027423,0.06208752,-0.00005620,-0.00013879,-0.00012729,0.00 005286,-0.00011987,-0.00042702,-0.00010216,0.00007961,0.00039927,-0.00 001598,0.00002154,-0.00000326,0.00036230,0.00011212,-0.00005744,0.0000 1811,-0.00009188,-0.00000791,0.00000981,0.00002391,-0.00000664,0.00019 212,0.00000954,0.00003843,-0.00020922,0.00025272,-0.00001351,-0.002334 40,0.00076094,-0.00184434,0.00008121,-0.00101762,-0.00064987,-0.001788 91,-0.00324403,-0.00051341,-0.00525186,-0.01170140,0.02667877,-0.01520 627,-0.08099223,0.08089580,0.00431167,0.00626539,-0.01045710,-0.000482 21,0.00029918,-0.00030827,0.00011534,0.00012108,0.00001424,0.00061373, -0.00056845,0.00089204,0.00028881,0.00146279,0.00020786,0.01738109,0.0 8832454,0.00031310,-0.00009342,0.00028069,0.00209524,0.00027742,-0.000 25099,0.00062541,0.00070591,-0.00009115,0.00003659,-0.00005281,-0.0000 0930,-0.00148934,0.00008562,0.00091732,-0.00003119,0.00005233,0.000231 32,-0.00004235,0.00001848,0.00004304,-0.00008343,-0.00011631,0.0000131 9,-0.00042037,-0.00090137,-0.00029413,-0.00182219,-0.00374314,-0.00235 267,0.00028005,-0.00109248,0.00049749,-0.00066533,0.00009807,0.0006622 1,0.00040331,-0.00238264,0.00276796,0.04006353,0.08222463,-0.26225184, 0.00158545,0.00792790,-0.01975740,-0.00119024,0.00080317,-0.00050634,0 .00011288,0.00012106,-0.00005643,0.00028492,0.00003297,-0.00021767,-0. 00027422,-0.00020769,0.00234365,-0.04199093,-0.08636883,0.28667665,0.0 0028451,0.00043014,-0.00014512,-0.00130059,0.00803956,0.00181324,-0.00 121967,-0.00211741,0.00119805,-0.00000230,-0.00002054,-0.00001912,0.00 040388,-0.00027648,-0.00029547,0.00017751,0.00026615,-0.00006537,0.000 02585,-0.00011165,0.00004761,-0.00003716,0.00014567,-0.00022446,0.0006 8245,-0.00141693,-0.00055720,0.00291076,0.00560043,-0.00021189,0.00664 651,0.00191072,-0.00172887,-0.00002146,0.00192211,-0.00101882,-0.00312 875,0.00208152,-0.00391171,-0.00075536,-0.02259576,0.00039985,-0.04266 330,-0.03652266,-0.00848468,-0.00358849,0.00073446,0.00191626,0.000323 51,0.00002908,-0.00014808,-0.00030415,-0.00020460,0.00031945,-0.000150 28,-0.00061344,0.00028510,0.00048216,0.00055225,-0.00032889,0.04102413 ,0.00000077,-0.00035904,0.00006221,-0.00065067,-0.00175478,-0.00016769 ,-0.00036825,0.00017802,-0.00025402,-0.00001415,0.00003124,0.00000265, 0.00028939,0.00008522,-0.00059486,-0.00003714,-0.00005875,0.00001534,0 .00001360,0.00005237,-0.00003949,0.00032877,0.00031110,-0.00004588,0.0 0051865,0.00084502,0.00057754,-0.00221848,-0.01152748,-0.00225577,-0.0 0063208,0.00061497,0.00325450,-0.00021488,0.00045440,-0.00011691,-0.00 108914,0.00068646,-0.00115127,0.00082390,-0.00829245,0.00179367,-0.040 48594,-0.32769831,0.01784472,0.00113562,0.00085904,-0.00014051,-0.0001 4468,-0.00064479,-0.00010421,0.00020462,0.00000574,-0.00012442,-0.0001 0421,-0.00056911,-0.00003272,0.00000505,0.00040274,-0.00041505,0.04304 315,0.34644323,-0.00005538,-0.00011607,0.00009815,0.00071611,-0.004400 39,-0.00057192,0.00064044,0.00074748,-0.00040165,-0.00000324,0.0000289 4,-0.00000053,-0.00014011,-0.00004701,0.00001376,-0.00022341,-0.000153 72,0.00011613,-0.00000938,0.00004622,-0.00000857,-0.00000755,-0.000067 02,-0.00004475,-0.00052797,0.00060215,-0.00000133,0.00288525,0.0309677 9,0.00325232,-0.00470955,0.00073466,-0.00440926,-0.00069200,-0.0007209 9,-0.00074387,-0.00282717,-0.00161361,-0.00142588,-0.00066574,-0.01941 970,0.00255753,-0.00861924,0.01104825,-0.05134556,0.00245369,-0.000721 61,0.00013727,-0.00012059,0.00175427,0.00017618,0.00031935,0.00012455, 0.00004876,-0.00001968,-0.00089195,-0.00021736,0.00103383,0.00035088,0 .00061250,0.01061808,-0.01806321,0.05145765,0.00034775,-0.00053274,0.0 0037093,-0.00106329,0.00141554,-0.00075934,-0.00044462,-0.00243169,0.0 0084352,-0.00004349,0.00000713,-0.00005805,0.00054696,-0.00011623,-0.0 0031574,0.00011933,0.00010111,-0.00016765,-0.00022579,0.00015092,0.000 04838,-0.00002536,0.00038542,-0.00035734,-0.00184959,0.00009957,-0.000 36185,0.00087798,-0.00359894,0.00232889,0.00032742,0.00226666,0.001038 56,0.00058836,-0.00048067,-0.00131494,0.00157926,-0.00191707,0.0000863 5,-0.25519096,0.07677881,0.06622821,-0.02243104,0.00498475,-0.00135300 ,0.00058842,-0.00012205,-0.00032142,-0.00012956,0.00000404,0.00004180, -0.00013741,-0.00007469,0.00011121,0.00026971,-0.00017365,-0.00069246, -0.00548178,0.00129253,0.00323051,0.00034702,-0.00047868,-0.00015714,0 .27868538,-0.00001343,-0.00030209,0.00013117,-0.00116146,0.00078212,-0 .00032852,-0.00058259,-0.00094820,0.00043793,-0.00001400,0.00002697,-0 .00001197,0.00035572,-0.00006375,-0.00026841,-0.00012638,0.00005770,0. 00002187,-0.00007661,0.00007990,0.00001588,0.00020138,0.00019250,-0.00 013215,-0.00094206,0.00019410,-0.00013066,-0.00053115,-0.00148396,0.00 095975,-0.00032135,0.00097730,0.00100205,-0.00112114,-0.00324415,-0.00 274339,0.02679296,-0.01571859,-0.00794078,0.07198984,-0.06999751,-0.02 083109,-0.01122059,0.00527849,0.00166082,0.00049993,-0.00008391,-0.000 11733,0.00001101,0.00005763,0.00010492,0.00150197,-0.00017564,0.000451 53,0.00062647,-0.00399697,0.00003171,-0.01062925,0.00373537,0.00305682 ,0.00062618,0.00011151,0.00026150,-0.07671302,0.08326798,0.00016280,-0 .00038202,0.00025396,-0.00033999,0.00098105,-0.00030745,-0.00026854,-0 .00082641,0.00012493,0.00001275,-0.00001763,-0.00001460,-0.00055106,-0 .00013818,0.00038470,0.00008187,0.00013067,0.00003506,-0.00007422,0.00 009333,0.00002754,0.00028230,0.00014458,0.00007686,-0.00103860,-0.0004 6032,-0.00016251,-0.00075593,-0.00231291,0.00115911,0.00014609,0.00054 675,0.00100563,-0.00007356,0.00041964,-0.00116109,-0.00042260,0.001821 53,-0.00011739,0.06281930,-0.02118744,-0.06748886,-0.02262944,0.007146 59,0.00178347,0.00097351,-0.00018672,-0.00033255,-0.00009560,0.0000203 0,0.00004419,-0.00011935,0.00001420,0.00012831,-0.00033129,-0.00060080 ,0.00046507,0.03003031,-0.00929453,-0.00972305,0.00066090,-0.00003050, 0.00057197,-0.06807092,0.02424355,0.07137073,0.00034751,0.00053316,0.0 0037089,-0.00044629,0.00243216,0.00084323,-0.00106280,-0.00141671,-0.0 0075906,-0.00004350,-0.00000719,-0.00005805,0.00011935,-0.00010113,-0. 00016765,0.00054693,0.00011648,-0.00031570,-0.00022572,-0.00015107,0.0 0004841,-0.00184988,-0.00010055,-0.00036193,-0.00002497,-0.00038563,-0 .00035727,0.00032831,-0.00226680,0.00103980,0.00087613,0.00360099,0.00 232825,-0.02243436,-0.00499757,-0.00135084,-0.25512222,-0.07683967,0.0 6624758,0.00159029,0.00192485,0.00008205,0.00058766,0.00048195,-0.0013 1648,-0.00012957,-0.00000410,0.00004187,0.00058867,0.00012226,-0.00032 152,0.00034714,0.00047876,-0.00015721,-0.00548531,-0.00129545,0.003232 17,0.00026996,0.00017541,-0.00069249,-0.00013679,0.00007476,0.00011139 ,0.00274529,0.00084757,-0.00039873,0.27861415,0.00001377,-0.00030179,- 0.00013089,0.00058285,-0.00094663,-0.00043732,0.00116017,0.00078180,0. 00032791,0.00001396,0.00002698,0.00001194,0.00012649,0.00005768,-0.000 02195,-0.00035560,-0.00006381,0.00026827,0.00007643,0.00007984,-0.0000 1586,0.00094078,0.00019465,0.00013044,-0.00020147,0.00019222,0.0001319 5,0.00032110,0.00097602,-0.00100165,0.00053209,-0.00148176,-0.00095783 ,0.01120099,0.00527836,-0.00166243,-0.07205141,-0.07004982,0.02086245, -0.02678499,-0.01572768,0.00794657,0.00112267,-0.00324257,0.00274355,- 0.00001113,0.00005759,-0.00010491,-0.00049934,-0.00008399,0.00011710,- 0.00062583,0.00011139,-0.00026140,0.01063470,0.00374153,-0.00305987,-0 .00062474,-0.00399719,-0.00003063,-0.00150194,-0.00017636,-0.00045139, -0.00084704,0.00125319,-0.00012474,0.07677751,0.08332034,0.00016261,0. 00038226,0.00025388,-0.00026915,0.00082648,0.00012482,-0.00033953,-0.0 0098129,-0.00030731,0.00001273,0.00001762,-0.00001461,0.00008192,-0.00 013063,0.00003510,-0.00055108,0.00013788,0.00038464,-0.00007418,-0.000 09338,0.00002755,-0.00103909,0.00045969,-0.00016267,0.00028244,-0.0001 4447,0.00007689,0.00014619,-0.00054647,0.00100607,-0.00075743,0.002313 22,0.00115850,-0.02262941,-0.00715751,0.00178659,0.06283663,0.02121739 ,-0.06750464,-0.00041327,-0.00181659,-0.00011943,-0.00007365,-0.000419 01,-0.00116173,-0.00009558,-0.00002034,0.00004423,0.00097365,0.0001870 6,-0.00033264,0.00066105,0.00003092,0.00057205,0.03002258,0.00930365,- 0.00972551,-0.00033136,0.00060213,0.00046495,-0.00011886,-0.00001415,0 .00012845,-0.00039851,0.00012483,0.00187597,-0.06808870,-0.02427929,0. 07138886||-0.00000125,0.00000627,-0.00000306,-0.00000370,-0.00000620,- 0.00000364,-0.00000803,0.00000356,0.00000197,0.00000144,0.00000065,-0. 00000199,-0.00000377,0.00000166,0.00000185,0.00000041,0.00000014,-0.00 000119,0.00000080,0.00000043,-0.00000033,0.00000580,0.00000095,-0.0000 0360,0.00000661,-0.00000782,0.00000186,0.00000176,0.00000042,0.0000001 1,-0.00000219,-0.00000105,0.00000269,0.00000319,0.00000220,-0.00000379 ,-0.00000262,-0.00000225,0.00000293,0.00000079,0.00000164,0.00000161,0 .00000018,-0.00000048,-0.00000091,0.00000013,0.00000037,0.00000072,-0. 00000026,-0.00000037,0.00000098,0.00000023,0.00000012,0.00000043,-0.00 000092,-0.00000029,0.00000101,-0.00000104,0.00000059,0.00000128,0.0000 0279,-0.00000035,-0.00000216,-0.00000014,-0.00000031,0.00000160,-0.000 00023,0.00000011,0.00000163|||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 12 minutes 11.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 14:26:36 2016.