Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4208. 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-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59997 0.70282 1.45309 C 0.98963 1.3565 0.2918 C 2.08049 0.77228 -0.57379 C 2.08148 -0.77027 -0.57467 C 0.99147 -1.35687 0.29021 C 0.60065 -0.70518 1.45208 H 0.13806 1.24745 2.27127 H 0.83487 2.42993 0.19063 H 2.0176 1.15852 -1.60792 H 2.01906 -1.15543 -1.60925 H 0.83727 -2.43016 0.18705 H 0.13888 -1.25136 2.26933 C -0.62239 -0.69883 -0.95662 O -1.74863 -1.16443 -0.24477 C -2.40391 -0.00085 0.32813 C -0.62265 0.70053 -0.95526 H -3.44946 -0.00105 -0.00441 H -2.23762 -0.0017 1.41332 O -1.74965 1.1641 -0.24295 H 3.0553 -1.13553 -0.18321 H 3.05383 1.13833 -0.18191 H -0.29416 -1.41294 -1.68741 H -0.2958 1.41589 -1.68555 Add virtual bond connecting atoms C13 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1412 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1057 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1113 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.51 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.1429 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4114 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0732 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.453 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4115 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.0733 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0388 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8905 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1485 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0004 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1182 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.5608 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5082 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 95.2541 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.096 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8085 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 111.092 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.6461 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.4151 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.2102 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.3408 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8099 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.4155 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.2102 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 111.0907 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.6447 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.3415 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.0122 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5144 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 95.2265 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.1301 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 97.5148 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 98.0978 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.0441 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1441 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.8904 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 101.8999 calculate D2E/DX2 analytically ! ! A32 A(5,13,16) 107.8575 calculate D2E/DX2 analytically ! ! A33 A(5,13,22) 87.7951 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 109.2239 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 111.5924 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 131.7685 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 107.13 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 108.0653 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 108.7102 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 106.4982 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 116.3559 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 108.0664 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 108.7173 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 107.8651 calculate D2E/DX2 analytically ! ! A45 A(2,16,19) 101.9274 calculate D2E/DX2 analytically ! ! A46 A(2,16,23) 87.8673 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 109.2113 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 131.7452 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 111.5689 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 107.1301 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -35.4527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.0692 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 65.1094 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 155.522 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0438 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -103.9159 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.029 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.0852 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.1388 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0246 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.7229 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 158.3188 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -86.8307 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -169.7166 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.1207 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 69.7298 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -68.1458 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 56.4501 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 171.3007 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -57.2577 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 57.6677 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 169.2678 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 63.9891 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 178.9145 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -69.4854 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) -179.2741 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -64.3488 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 47.2513 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 124.9638 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -119.6549 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -124.9663 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0014 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 115.3798 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 119.6536 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -115.3815 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) -0.0003 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -33.7108 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 169.6497 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 68.0896 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -158.3072 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 45.0532 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,13) -56.5069 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 86.8428 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -69.7967 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,13) -171.3568 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 35.4116 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -155.5592 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -169.0289 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,1) -65.0927 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,12) 103.9365 calculate D2E/DX2 analytically ! ! D53 D(4,5,13,14) -178.9109 calculate D2E/DX2 analytically ! ! D54 D(4,5,13,16) -63.9869 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,22) 69.4815 calculate D2E/DX2 analytically ! ! D56 D(6,5,13,14) -57.6664 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,16) 57.2576 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,22) -169.274 calculate D2E/DX2 analytically ! ! D59 D(11,5,13,14) 64.3514 calculate D2E/DX2 analytically ! ! D60 D(11,5,13,16) 179.2754 calculate D2E/DX2 analytically ! ! D61 D(11,5,13,22) -47.2563 calculate D2E/DX2 analytically ! ! D62 D(5,13,14,15) 108.4144 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -5.5003 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -159.2291 calculate D2E/DX2 analytically ! ! D65 D(5,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D66 D(5,13,16,19) -110.0148 calculate D2E/DX2 analytically ! ! D67 D(5,13,16,23) 103.6051 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,2) 109.9851 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) -0.0296 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -146.4098 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,2) -103.5057 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 146.4795 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) 0.0993 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 124.63 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -108.2497 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 8.7292 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -8.7468 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -124.6469 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 108.2274 calculate D2E/DX2 analytically ! ! D80 D(2,16,19,15) -108.3838 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 5.5476 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 159.1745 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 0.599973 0.702820 1.453090 2 6 0 0.989628 1.356496 0.291796 3 6 0 2.080487 0.772281 -0.573790 4 6 0 2.081478 -0.770274 -0.574669 5 6 0 0.991469 -1.356873 0.290205 6 6 0 0.600650 -0.705178 1.452082 7 1 0 0.138056 1.247449 2.271265 8 1 0 0.834872 2.429931 0.190626 9 1 0 2.017604 1.158517 -1.607921 10 1 0 2.019065 -1.155425 -1.609253 11 1 0 0.837266 -2.430162 0.187046 12 1 0 0.138876 -1.251360 2.269330 13 6 0 -0.622393 -0.698830 -0.956618 14 8 0 -1.748626 -1.164431 -0.244765 15 6 0 -2.403914 -0.000852 0.328130 16 6 0 -0.622650 0.700526 -0.955262 17 1 0 -3.449461 -0.001053 -0.004410 18 1 0 -2.237616 -0.001695 1.413316 19 8 0 -1.749649 1.164098 -0.242948 20 1 0 3.055297 -1.135525 -0.183212 21 1 0 3.053826 1.138333 -0.181914 22 1 0 -0.294156 -1.412941 -1.687408 23 1 0 -0.295802 1.415894 -1.685547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388426 0.000000 3 C 2.510974 1.510139 0.000000 4 C 2.911472 2.542843 1.542556 0.000000 5 C 2.397479 2.713370 2.542783 1.510041 0.000000 6 C 1.407999 2.397513 2.911522 2.510938 1.388310 7 H 1.086001 2.157629 3.477522 3.993424 3.381628 8 H 2.152186 1.089242 2.209908 3.518667 3.791348 9 H 3.403987 2.169068 1.105694 2.189046 3.314064 10 H 3.852900 3.314133 2.189065 1.105713 2.168980 11 H 3.387440 3.791169 3.518538 2.209865 1.089206 12 H 2.167413 3.381617 3.993533 3.477568 2.157541 13 C 3.043927 2.895084 3.101014 2.731649 2.142928 14 O 3.447500 3.760453 4.303628 3.864440 2.798454 15 C 3.283904 3.655112 4.639078 4.639590 3.656345 16 C 2.700921 2.141236 2.730864 3.101679 2.896456 17 H 4.360924 4.651472 5.612714 5.613215 4.652623 18 H 2.924010 3.676628 4.815978 4.816365 3.677618 19 O 2.934288 2.797607 3.864313 4.304575 3.762084 20 H 3.476437 3.271512 2.177735 1.111292 2.128968 21 H 2.980655 2.129063 1.111283 2.177728 3.271432 22 H 3.890840 3.638012 3.413835 2.700897 2.359434 23 H 3.340947 2.359183 2.701294 3.415383 3.639904 6 7 8 9 10 6 C 0.000000 7 H 2.167442 0.000000 8 H 3.387483 2.492564 0.000000 9 H 3.852887 4.311461 2.500024 0.000000 10 H 3.403879 4.936640 4.182900 2.313943 0.000000 11 H 2.152179 4.284587 4.860095 4.182550 2.499659 12 H 1.086022 2.498810 4.284545 4.936618 4.311348 13 C 2.701427 3.845194 3.637160 3.292950 2.758933 14 O 2.934161 3.963224 4.447861 4.630202 4.007169 15 C 3.284319 3.434478 4.051833 4.964096 4.964800 16 C 3.044302 3.359803 2.535404 2.758018 3.294073 17 H 4.361257 4.428062 4.929831 5.814177 5.814884 18 H 2.924405 2.817846 4.104626 5.346107 5.346620 19 O 3.448366 3.145098 2.910338 4.006916 4.631434 20 H 2.980718 4.495922 4.216932 2.892962 1.762886 21 H 3.476571 3.812048 2.594372 1.762855 2.892983 22 H 3.340360 4.789110 4.423729 3.458750 2.328822 23 H 3.891952 3.984089 2.413860 2.328973 3.460652 11 12 13 14 15 11 H 0.000000 12 H 2.492635 0.000000 13 C 2.536943 3.360292 0.000000 14 O 2.911249 3.144979 1.411354 0.000000 15 C 4.052986 3.434794 2.304684 1.453109 0.000000 16 C 3.638328 3.845488 1.399357 2.291439 2.304762 17 H 4.930847 4.428242 3.063643 2.074623 1.097156 18 H 4.105617 2.818180 2.951530 2.083338 1.097854 19 O 4.449239 3.963900 2.291404 2.328530 1.453032 20 H 2.594771 3.812334 3.783419 4.804404 5.599280 21 H 4.217040 4.496239 4.182095 5.326370 5.598644 22 H 2.414215 3.983642 1.073195 2.063603 3.241522 23 H 4.425223 4.790015 2.260543 3.293118 3.241327 16 17 18 19 20 16 C 0.000000 17 H 3.063853 0.000000 18 H 2.951507 1.865078 0.000000 19 O 1.411530 2.074569 2.083362 0.000000 20 H 4.182635 6.605367 5.643527 5.327226 0.000000 21 H 3.782356 6.604729 5.643029 4.803932 2.273859 22 H 2.260683 3.844718 3.922135 3.293335 3.682173 23 H 1.073265 3.844415 3.922136 2.063532 4.471757 21 22 23 21 H 0.000000 22 H 4.470402 0.000000 23 H 3.682114 2.828836 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599973 0.702820 1.453090 2 6 0 0.989628 1.356496 0.291796 3 6 0 2.080487 0.772281 -0.573790 4 6 0 2.081478 -0.770274 -0.574669 5 6 0 0.991469 -1.356873 0.290205 6 6 0 0.600650 -0.705178 1.452082 7 1 0 0.138056 1.247449 2.271265 8 1 0 0.834872 2.429931 0.190626 9 1 0 2.017604 1.158517 -1.607921 10 1 0 2.019065 -1.155425 -1.609253 11 1 0 0.837266 -2.430162 0.187046 12 1 0 0.138876 -1.251360 2.269330 13 6 0 -0.622393 -0.698830 -0.956618 14 8 0 -1.748626 -1.164431 -0.244765 15 6 0 -2.403914 -0.000852 0.328130 16 6 0 -0.622650 0.700526 -0.955262 17 1 0 -3.449461 -0.001053 -0.004410 18 1 0 -2.237616 -0.001695 1.413316 19 8 0 -1.749649 1.164098 -0.242948 20 1 0 3.055297 -1.135525 -0.183212 21 1 0 3.053826 1.138333 -0.181914 22 1 0 -0.294156 -1.412941 -1.687408 23 1 0 -0.295802 1.415894 -1.685547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532754 1.0814672 0.9943312 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.133784824652 1.328137391296 2.745942192526 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.133784824652 1.328137391296 2.745942192526 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.133784824652 1.328137391296 2.745942192526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.133784824652 1.328137391296 2.745942192526 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.870126109604 2.563405981940 0.551414572762 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.870126109604 2.563405981940 0.551414572762 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.870126109604 2.563405981940 0.551414572762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.870126109604 2.563405981940 0.551414572762 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.931550825724 1.459399548042 -1.084305911698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.931550825724 1.459399548042 -1.084305911698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.931550825724 1.459399548042 -1.084305911698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.931550825724 1.459399548042 -1.084305911698 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.933423429535 -1.455606946945 -1.085966980968 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.933423429535 -1.455606946945 -1.085966980968 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.933423429535 -1.455606946945 -1.085966980968 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.933423429535 -1.455606946945 -1.085966980968 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.873604893503 -2.564118325659 0.548408018485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.873604893503 -2.564118325659 0.548408018485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.873604893503 -2.564118325659 0.548408018485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.873604893503 -2.564118325659 0.548408018485 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.135064064470 -1.332593224405 2.744037348584 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.135064064470 -1.332593224405 2.744037348584 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.135064064470 -1.332593224405 2.744037348584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.135064064470 -1.332593224405 2.744037348584 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.260888239056 2.357337079696 4.292068871299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.260888239056 2.357337079696 4.292068871299 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.577679732062 4.591904164910 0.360230979898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.577679732062 4.591904164910 0.360230979898 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.812719206051 2.189279815382 -3.038530287225 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 3.812719206051 2.189279815382 -3.038530287225 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.815479923743 -2.183436852108 -3.041047402434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.815479923743 -2.183436852108 -3.041047402434 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.582203374767 -4.592340585622 0.353465760343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.582203374767 -4.592340585622 0.353465760343 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.262437628540 -2.364727588755 4.288412251232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.262437628540 -2.364727588755 4.288412251232 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.176152253800 -1.320597151903 -1.807745987698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.176152253800 -1.320597151903 -1.807745987698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.176152253800 -1.320597151903 -1.807745987698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.176152253800 -1.320597151903 -1.807745987698 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 41 S 6 bf 118 - 118 -3.304424220266 -2.200455445293 -0.462538770825 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 42 SP 3 bf 119 - 122 -3.304424220266 -2.200455445293 -0.462538770825 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 43 SP 1 bf 123 - 126 -3.304424220266 -2.200455445293 -0.462538770825 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 44 D 1 bf 127 - 132 -3.304424220266 -2.200455445293 -0.462538770825 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -4.542738991846 -0.001609752554 0.620075882075 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -4.542738991846 -0.001609752554 0.620075882075 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -4.542738991846 -0.001609752554 0.620075882075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -4.542738991846 -0.001609752554 0.620075882075 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -1.176637809285 1.323802450527 -1.805183519062 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -1.176637809285 1.323802450527 -1.805183519062 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -1.176637809285 1.323802450527 -1.805183519062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -1.176637809285 1.323802450527 -1.805183519062 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -6.518536480921 -0.001989509704 -0.008333646155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -6.518536480921 -0.001989509704 -0.008333646155 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -4.228481315462 -0.003202804059 2.670780225316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -4.228481315462 -0.003202804059 2.670780225316 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 57 S 6 bf 167 - 167 -3.306357236825 2.199826657265 -0.459105138441 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 58 SP 3 bf 168 - 171 -3.306357236825 2.199826657265 -0.459105138441 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 59 SP 1 bf 172 - 175 -3.306357236825 2.199826657265 -0.459105138441 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 60 D 1 bf 176 - 181 -3.306357236825 2.199826657265 -0.459105138441 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.773674615356 -2.145831379173 -0.346220458167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.773674615356 -2.145831379173 -0.346220458167 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.770894997420 2.151137506007 -0.343767593647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.770894997420 2.151137506007 -0.343767593647 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.555874270260 -2.670071394809 -3.188738948349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.555874270260 -2.670071394809 -3.188738948349 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.558984548971 2.675652030435 -3.185222168016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.558984548971 2.675652030435 -3.185222168016 0.1612777588D+00 0.1000000000D+01 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 658.6051638648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485103672 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.85D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.73D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 388 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 -- -19.16393 -19.16389 -10.28646 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18711 -10.18683 -10.18667 -10.16898 Alpha occ. eigenvalues -- -10.16847 -1.08231 -0.99340 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73393 -0.63860 -0.60827 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44313 -0.42538 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19882 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01910 0.07805 0.10111 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12968 0.13654 0.14142 0.14560 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17746 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20493 0.24265 0.24356 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36083 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53578 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58338 0.60443 0.64151 0.65225 0.65948 Alpha virt. eigenvalues -- 0.68821 0.70219 0.72660 0.74491 0.77437 Alpha virt. eigenvalues -- 0.77586 0.80106 0.81626 0.83722 0.83792 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86488 0.88051 Alpha virt. eigenvalues -- 0.88422 0.89239 0.89325 0.90783 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98248 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08624 1.12204 1.14492 1.14719 Alpha virt. eigenvalues -- 1.19667 1.22467 1.23177 1.24550 1.29745 Alpha virt. eigenvalues -- 1.34491 1.37463 1.43126 1.44009 1.46354 Alpha virt. eigenvalues -- 1.47632 1.48042 1.54386 1.58079 1.63308 Alpha virt. eigenvalues -- 1.65276 1.65749 1.71054 1.72669 1.75633 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85416 1.86722 1.89053 Alpha virt. eigenvalues -- 1.90422 1.93702 1.97105 1.98523 1.99428 Alpha virt. eigenvalues -- 2.01698 2.02783 2.02905 2.07051 2.09492 Alpha virt. eigenvalues -- 2.12021 2.15212 2.17240 2.19875 2.24158 Alpha virt. eigenvalues -- 2.24884 2.28815 2.29742 2.31930 2.32811 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41053 2.44790 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51501 2.54839 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65852 2.68551 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75553 2.83978 2.85345 2.86957 2.93929 Alpha virt. eigenvalues -- 3.12534 3.13295 4.01602 4.11851 4.15135 Alpha virt. eigenvalues -- 4.24720 4.28716 4.38995 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64569 4.89268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16389 -10.28646 -10.24269 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 3 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00071 -0.00059 0.00132 -0.00003 -0.00142 7 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 8 3PY -0.00020 0.00020 0.00025 -0.00032 0.00161 9 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 10 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 11 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 13 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00002 -0.00010 0.00017 -0.00049 0.00101 18 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00034 0.00088 -0.00123 0.00206 -0.00436 22 3PX 0.00007 0.00025 0.00029 -0.00112 0.00153 23 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 24 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 25 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 28 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 29 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 30 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 32 2S -0.00003 0.00014 -0.00006 -0.00013 0.00011 33 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 34 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 35 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 36 3S 0.00032 -0.00096 0.00014 0.00027 0.00032 37 3PX -0.00018 0.00048 -0.00023 -0.00037 0.00039 38 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 39 3PZ 0.00002 -0.00012 0.00008 -0.00036 0.00052 40 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 41 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 42 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 43 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 44 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 45 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 46 4 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 47 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 48 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 51 3S -0.00098 0.00024 0.00014 0.00028 -0.00031 52 3PX 0.00049 -0.00015 -0.00022 -0.00036 -0.00040 53 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 54 3PZ -0.00012 0.00001 0.00008 -0.00034 -0.00053 55 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 56 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 58 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 59 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 61 5 C 1S -0.00001 0.00000 0.00005 -0.00006 -0.00019 62 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 63 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 64 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 65 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 66 3S 0.00091 -0.00027 -0.00122 0.00196 0.00440 67 3PX 0.00025 0.00009 0.00029 -0.00109 -0.00155 68 3PY 0.00034 -0.00015 -0.00060 0.00029 0.00117 69 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 70 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 71 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 72 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 73 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 74 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 75 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 76 6 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 77 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 78 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 79 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 80 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 81 3S -0.00065 0.00066 0.00131 -0.00006 0.00142 82 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00033 83 3PY -0.00022 0.00018 -0.00025 0.00029 0.00161 84 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 85 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 86 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 87 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 88 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 89 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 90 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 91 7 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 92 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 93 8 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 94 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 95 9 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 96 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 97 10 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 98 2S -0.00003 0.00001 0.00006 -0.00036 -0.00027 99 11 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 100 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 102 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 103 13 C 1S 0.00000 -0.00001 -0.00015 0.69457 0.70987 104 2S 0.00024 0.00008 -0.00042 0.03431 0.03618 105 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00028 106 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00013 107 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00064 108 3S -0.00210 0.00006 0.00097 -0.00783 -0.02109 109 3PX 0.00114 -0.00041 -0.00072 -0.00015 0.00040 110 3PY 0.00074 0.00006 0.00052 0.00084 -0.00506 111 3PZ -0.00074 0.00035 0.00075 -0.00099 -0.00368 112 4XX 0.00014 -0.00003 0.00007 -0.00627 -0.00612 113 4YY 0.00010 -0.00010 -0.00004 -0.00631 -0.00579 114 4ZZ 0.00006 -0.00003 -0.00006 -0.00626 -0.00607 115 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00005 116 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 117 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 118 14 O 1S 0.99191 0.04005 -0.00008 -0.00004 -0.00015 119 2S 0.02570 0.00110 -0.00008 0.00003 -0.00046 120 2PX 0.00024 0.00001 0.00008 -0.00008 -0.00005 121 2PY 0.00086 0.00002 0.00000 0.00003 -0.00004 122 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 123 3S 0.01302 0.00038 0.00171 0.00042 0.00429 124 3PX 0.00038 -0.00009 -0.00059 0.00045 0.00080 125 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00049 126 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00002 127 4XX -0.00819 -0.00031 -0.00019 -0.00019 -0.00042 128 4YY -0.00826 -0.00037 -0.00051 -0.00004 -0.00042 129 4ZZ -0.00818 -0.00031 -0.00007 -0.00008 -0.00036 130 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 131 4XZ 0.00003 0.00002 0.00018 0.00028 0.00034 132 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 133 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 134 2S 0.00019 0.00020 0.04856 -0.00063 -0.00001 135 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 136 2PY -0.00029 0.00027 0.00000 0.00000 0.00012 137 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 138 3S -0.00185 -0.00201 -0.01419 0.00283 0.00003 139 3PX -0.00039 -0.00042 -0.00099 0.00136 0.00001 140 3PY 0.00079 -0.00073 0.00000 0.00000 0.00018 141 3PZ 0.00040 0.00043 0.00022 -0.00067 -0.00001 142 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 143 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 144 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 145 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 146 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 147 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 148 16 C 1S -0.00001 0.00000 -0.00015 0.70952 -0.69493 149 2S 0.00006 0.00025 -0.00042 0.03508 -0.03545 150 2PX 0.00006 -0.00027 -0.00001 -0.00032 0.00027 151 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 152 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00062 153 3S 0.00023 -0.00209 0.00097 -0.00829 0.02093 154 3PX -0.00050 0.00110 -0.00072 -0.00014 -0.00040 155 3PY 0.00000 -0.00074 -0.00052 -0.00072 -0.00508 156 3PZ 0.00041 -0.00072 0.00075 -0.00108 0.00365 157 4XX -0.00004 0.00014 0.00007 -0.00640 0.00599 158 4YY -0.00011 0.00009 -0.00004 -0.00643 0.00565 159 4ZZ -0.00003 0.00005 -0.00006 -0.00639 0.00594 160 4XY -0.00002 -0.00009 0.00004 -0.00007 -0.00005 161 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 162 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00002 163 17 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 164 2S 0.00006 0.00006 0.00242 0.00011 0.00000 165 18 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 166 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 167 19 O 1S -0.04003 0.99191 -0.00008 -0.00004 0.00015 168 2S -0.00098 0.02571 -0.00008 0.00001 0.00046 169 2PX -0.00001 0.00024 0.00008 -0.00008 0.00005 170 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00004 171 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 172 3S -0.00067 0.01300 0.00171 0.00051 -0.00428 173 3PX -0.00012 0.00037 -0.00059 0.00046 -0.00080 174 3PY -0.00009 -0.00039 0.00011 0.00059 0.00051 175 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 176 4XX 0.00035 -0.00818 -0.00019 -0.00020 0.00042 177 4YY 0.00030 -0.00826 -0.00052 -0.00005 0.00042 178 4ZZ 0.00035 -0.00818 -0.00007 -0.00009 0.00036 179 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 180 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00033 181 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 182 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 183 2S -0.00009 0.00004 0.00008 0.00038 0.00043 184 21 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 185 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 186 22 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 187 2S 0.00009 0.00012 0.00034 0.00161 0.00054 188 23 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 189 2S 0.00012 0.00009 0.00034 0.00162 -0.00050 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18711 -10.18683 -10.18667 -10.16898 1 1 C 1S 0.01438 -0.00178 -0.00523 0.00318 0.68072 2 2S 0.00018 -0.00011 -0.00029 0.00030 0.03394 3 2PX -0.00014 0.00000 -0.00003 0.00001 -0.00016 4 2PY -0.00012 0.00008 0.00009 0.00001 0.00011 5 2PZ 0.00012 0.00011 0.00002 -0.00013 -0.00028 6 3S 0.00907 -0.00532 -0.00075 0.00289 -0.00776 7 3PX 0.00195 -0.00146 -0.00002 0.00078 0.00014 8 3PY 0.00030 0.00045 -0.00020 -0.00033 -0.00079 9 3PZ -0.00470 0.00307 0.00012 -0.00118 0.00118 10 4XX -0.00028 -0.00003 0.00003 0.00003 -0.00643 11 4YY -0.00029 0.00007 0.00005 0.00000 -0.00651 12 4ZZ -0.00029 -0.00001 0.00005 -0.00001 -0.00635 13 4XY -0.00010 0.00002 0.00000 0.00003 -0.00001 14 4XZ 0.00000 -0.00001 -0.00005 0.00003 -0.00012 15 4YZ 0.00015 -0.00001 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0.03418 -0.01586 -0.10094 133 15 C 1S -0.00996 0.00003 0.00008 0.00867 -0.00425 134 2S -0.39423 0.00101 -0.00005 -0.01753 -0.12074 135 2PX -0.09468 0.00015 -0.00089 -0.08615 -0.02761 136 2PY 0.00002 -0.00943 0.01720 -0.00028 0.00006 137 2PZ 0.01441 -0.00010 0.00019 0.02659 0.00000 138 3S 0.68487 -0.00207 -0.00248 -0.24770 0.15332 139 3PX 0.77233 -0.00150 0.00182 0.15717 0.19542 140 3PY 0.00012 -0.05184 -0.08870 0.00075 -0.00043 141 3PZ 0.18469 0.00012 0.00344 0.30714 0.06655 142 4XX 0.14484 0.00037 -0.00239 -0.24415 0.24420 143 4YY 0.16596 -0.00028 -0.00092 -0.08259 0.06488 144 4ZZ -0.25719 -0.00022 0.00364 0.36073 -0.28837 145 4XY 0.00001 -0.40660 -0.06406 0.00047 0.00009 146 4XZ -0.21561 0.00045 0.00192 0.17734 -0.03501 147 4YZ 0.00024 -0.38366 0.04242 -0.00078 0.00073 148 16 C 1S 0.02624 0.02520 0.00760 0.00426 0.01100 149 2S 0.35513 0.47158 0.48821 -0.25193 0.23350 150 2PX -0.01350 -0.08241 -0.08780 0.02991 0.03094 151 2PY -0.09526 0.08781 0.00613 0.09536 -0.07730 152 2PZ 0.01156 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172 3S 0.09510 0.86340 0.50551 -0.03652 0.27561 173 3PX 0.10086 0.21886 0.00634 -0.15972 0.07316 174 3PY 0.01463 -0.18800 -0.08537 -0.04180 -0.08628 175 3PZ -0.15899 0.12961 0.01059 -0.11069 -0.06704 176 4XX 0.33862 -0.21107 -0.11610 -0.26237 0.16475 177 4YY 0.00519 -0.02417 -0.01024 0.06460 -0.01423 178 4ZZ -0.32187 0.16811 0.06757 0.15566 -0.20159 179 4XY 0.14783 -0.22457 0.03918 -0.05178 0.06850 180 4XZ 0.10614 0.19859 0.17274 -0.18861 0.03870 181 4YZ 0.05748 -0.23371 0.03470 0.01488 0.10190 182 20 H 1S 0.15919 0.06425 -0.09474 0.14305 -0.05953 183 2S -0.03946 0.07991 0.01204 -0.01375 0.09943 184 21 H 1S 0.15922 -0.06465 0.09787 0.14071 -0.05970 185 2S -0.03932 -0.07976 -0.01255 -0.01352 0.09806 186 22 H 1S 0.04413 0.23884 0.13363 -0.00921 -0.04175 187 2S -0.04860 0.51097 0.35092 0.08461 -0.06555 188 23 H 1S 0.04319 -0.23966 -0.13412 -0.00674 -0.04248 189 2S -0.05171 -0.51003 -0.34837 0.09115 -0.06708 156 157 158 159 160 V V V V V Eigenvalues -- 2.32811 2.36713 2.40700 2.41053 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0.33866 101 12 H 1S 0.53330 102 2S 0.34518 103 13 C 1S 1.99235 104 2S 0.70390 105 2PX 0.59070 106 2PY 0.75204 107 2PZ 0.65209 108 3S 0.49966 109 3PX 0.22999 110 3PY 0.17287 111 3PZ 0.28464 112 4XX -0.00430 113 4YY 0.00767 114 4ZZ -0.00639 115 4XY 0.01190 116 4XZ 0.01191 117 4YZ 0.01306 118 14 O 1S 1.99239 119 2S 0.89948 120 2PX 0.91394 121 2PY 0.95095 122 2PZ 1.03241 123 3S 1.02313 124 3PX 0.50561 125 3PY 0.56746 126 3PZ 0.59977 127 4XX 0.00218 128 4YY -0.00150 129 4ZZ -0.00785 130 4XY 0.00778 131 4XZ 0.00380 132 4YZ 0.00597 133 15 C 1S 1.99201 134 2S 0.71441 135 2PX 0.70979 136 2PY 0.51691 137 2PZ 0.73152 138 3S 0.46943 139 3PX 0.23153 140 3PY 0.10868 141 3PZ 0.24869 142 4XX 0.01212 143 4YY 0.00097 144 4ZZ 0.01387 145 4XY 0.01753 146 4XZ 0.00775 147 4YZ 0.01664 148 16 C 1S 1.99235 149 2S 0.70386 150 2PX 0.59061 151 2PY 0.75222 152 2PZ 0.65197 153 3S 0.49979 154 3PX 0.22989 155 3PY 0.17305 156 3PZ 0.28461 157 4XX -0.00428 158 4YY 0.00770 159 4ZZ -0.00640 160 4XY 0.01188 161 4XZ 0.01192 162 4YZ 0.01306 163 17 H 1S 0.53920 164 2S 0.31089 165 18 H 1S 0.53879 166 2S 0.31008 167 19 O 1S 1.99239 168 2S 0.89948 169 2PX 0.91392 170 2PY 0.95070 171 2PZ 1.03266 172 3S 1.02316 173 3PX 0.50566 174 3PY 0.56727 175 3PZ 0.60002 176 4XX 0.00218 177 4YY -0.00148 178 4ZZ -0.00787 179 4XY 0.00777 180 4XZ 0.00380 181 4YZ 0.00595 182 20 H 1S 0.52576 183 2S 0.32935 184 21 H 1S 0.52576 185 2S 0.32935 186 22 H 1S 0.53160 187 2S 0.30280 188 23 H 1S 0.53159 189 2S 0.30282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882904 0.527945 -0.024928 -0.029304 -0.040511 0.551307 2 C 0.527945 5.034296 0.365831 -0.038496 -0.023551 -0.040454 3 C -0.024928 0.365831 5.086249 0.334328 -0.038525 -0.029298 4 C -0.029304 -0.038496 0.334328 5.085912 0.365993 -0.024944 5 C -0.040511 -0.023551 -0.038525 0.365993 5.034115 0.528146 6 C 0.551307 -0.040454 -0.029298 -0.024944 0.528146 4.882348 7 H 0.368951 -0.050509 0.005175 -0.000131 0.005936 -0.050656 8 H -0.036890 0.361969 -0.051157 0.005493 0.000280 0.006847 9 H 0.004051 -0.039178 0.359000 -0.030681 0.002022 0.000770 10 H 0.000771 0.002018 -0.030671 0.359022 -0.039158 0.004048 11 H 0.006847 0.000277 0.005495 -0.051182 0.361982 -0.036893 12 H -0.050680 0.005935 -0.000132 0.005177 -0.050518 0.368946 13 C -0.036130 -0.012662 -0.013011 -0.025071 0.158956 -0.021622 14 O 0.002970 -0.000170 0.000258 0.000863 -0.032960 0.003088 15 C -0.000101 0.000363 -0.000034 -0.000033 0.000366 -0.000113 16 C -0.021763 0.159155 -0.025214 -0.012959 -0.012618 -0.036009 17 H 0.000463 -0.000134 0.000005 0.000005 -0.000134 0.000461 18 H -0.000768 0.001406 -0.000039 -0.000039 0.001400 -0.000758 19 O 0.003098 -0.033005 0.000868 0.000256 -0.000162 0.002942 20 H 0.002366 0.002076 -0.035458 0.363307 -0.033052 -0.006292 21 H -0.006288 -0.032996 0.363270 -0.035420 0.002069 0.002365 22 H 0.001389 0.002271 0.000144 -0.002550 -0.034815 0.000160 23 H 0.000178 -0.034877 -0.002552 0.000139 0.002267 0.001383 7 8 9 10 11 12 1 C 0.368951 -0.036890 0.004051 0.000771 0.006847 -0.050680 2 C -0.050509 0.361969 -0.039178 0.002018 0.000277 0.005935 3 C 0.005175 -0.051157 0.359000 -0.030671 0.005495 -0.000132 4 C -0.000131 0.005493 -0.030681 0.359022 -0.051182 0.005177 5 C 0.005936 0.000280 0.002022 -0.039158 0.361982 -0.050518 6 C -0.050656 0.006847 0.000770 0.004048 -0.036893 0.368946 7 H 0.612687 -0.007363 -0.000175 0.000015 -0.000140 -0.007233 8 H -0.007363 0.607352 -0.001360 -0.000179 -0.000004 -0.000140 9 H -0.000175 -0.001360 0.627300 -0.012259 -0.000179 0.000015 10 H 0.000015 -0.000179 -0.012259 0.627286 -0.001371 -0.000175 11 H -0.000140 -0.000004 -0.000179 -0.001371 0.607350 -0.007364 12 H -0.007233 -0.000140 0.000015 -0.000175 -0.007364 0.612719 13 C 0.000523 0.001643 0.000642 -0.006435 -0.014471 0.000660 14 O -0.000045 -0.000020 -0.000005 0.000187 0.001670 0.000091 15 C -0.000235 -0.000119 -0.000011 -0.000011 -0.000118 -0.000235 16 C 0.000655 -0.014519 -0.006427 0.000639 0.001633 0.000524 17 H -0.000005 0.000001 0.000000 0.000000 0.000001 -0.000005 18 H 0.001127 -0.000006 -0.000003 -0.000003 -0.000006 0.001128 19 O 0.000097 0.001672 0.000187 -0.000005 -0.000020 -0.000046 20 H 0.000005 -0.000119 0.004906 -0.042690 -0.000893 -0.000024 21 H -0.000024 -0.000902 -0.042676 0.004903 -0.000119 0.000005 22 H 0.000013 -0.000062 -0.000588 0.008632 -0.000540 -0.000176 23 H -0.000176 -0.000551 0.008637 -0.000585 -0.000062 0.000013 13 14 15 16 17 18 1 C -0.036130 0.002970 -0.000101 -0.021763 0.000463 -0.000768 2 C -0.012662 -0.000170 0.000363 0.159155 -0.000134 0.001406 3 C -0.013011 0.000258 -0.000034 -0.025214 0.000005 -0.000039 4 C -0.025071 0.000863 -0.000033 -0.012959 0.000005 -0.000039 5 C 0.158956 -0.032960 0.000366 -0.012618 -0.000134 0.001400 6 C -0.021622 0.003088 -0.000113 -0.036009 0.000461 -0.000758 7 H 0.000523 -0.000045 -0.000235 0.000655 -0.000005 0.001127 8 H 0.001643 -0.000020 -0.000119 -0.014519 0.000001 -0.000006 9 H 0.000642 -0.000005 -0.000011 -0.006427 0.000000 -0.000003 10 H -0.006435 0.000187 -0.000011 0.000639 0.000000 -0.000003 11 H -0.014471 0.001670 -0.000118 0.001633 0.000001 -0.000006 12 H 0.000660 0.000091 -0.000235 0.000524 -0.000005 0.001128 13 C 4.931909 0.226597 -0.053322 0.471546 0.004152 0.003758 14 O 0.226597 8.234549 0.250601 -0.036301 -0.037541 -0.044658 15 C -0.053322 0.250601 4.669245 -0.053351 0.355661 0.361532 16 C 0.471546 -0.036301 -0.053351 4.932070 0.004164 0.003743 17 H 0.004152 -0.037541 0.355661 0.004164 0.620100 -0.059680 18 H 0.003758 -0.044658 0.361532 0.003743 -0.059680 0.626072 19 O -0.036298 -0.040870 0.250675 0.226565 -0.037556 -0.044653 20 H 0.002907 -0.000042 0.000001 0.000493 0.000000 0.000002 21 H 0.000494 -0.000001 0.000001 0.002913 0.000000 0.000002 22 H 0.367985 -0.034798 0.005553 -0.040687 0.000066 -0.000344 23 H -0.040663 0.002058 0.005550 0.367980 0.000066 -0.000345 19 20 21 22 23 1 C 0.003098 0.002366 -0.006288 0.001389 0.000178 2 C -0.033005 0.002076 -0.032996 0.002271 -0.034877 3 C 0.000868 -0.035458 0.363270 0.000144 -0.002552 4 C 0.000256 0.363307 -0.035420 -0.002550 0.000139 5 C -0.000162 -0.033052 0.002069 -0.034815 0.002267 6 C 0.002942 -0.006292 0.002365 0.000160 0.001383 7 H 0.000097 0.000005 -0.000024 0.000013 -0.000176 8 H 0.001672 -0.000119 -0.000902 -0.000062 -0.000551 9 H 0.000187 0.004906 -0.042676 -0.000588 0.008637 10 H -0.000005 -0.042690 0.004903 0.008632 -0.000585 11 H -0.000020 -0.000893 -0.000119 -0.000540 -0.000062 12 H -0.000046 -0.000024 0.000005 -0.000176 0.000013 13 C -0.036298 0.002907 0.000494 0.367985 -0.040663 14 O -0.040870 -0.000042 -0.000001 -0.034798 0.002058 15 C 0.250675 0.000001 0.000001 0.005553 0.005550 16 C 0.226565 0.000493 0.002913 -0.040687 0.367980 17 H -0.037556 0.000000 0.000000 0.000066 0.000066 18 H -0.044653 0.000002 0.000002 -0.000344 -0.000345 19 O 8.234673 -0.000001 -0.000042 0.002058 -0.034807 20 H -0.000001 0.608960 -0.011026 -0.000344 0.000025 21 H -0.000042 -0.011026 0.608899 0.000025 -0.000344 22 H 0.002058 -0.000344 0.000025 0.562619 -0.001618 23 H -0.034807 0.000025 -0.000344 -0.001618 0.562689 Mulliken charges: 1 1 C -0.105875 2 C -0.157509 3 C -0.269607 4 C -0.269684 5 C -0.157530 6 C -0.105772 7 H 0.121508 8 H 0.128133 9 H 0.126010 10 H 0.126021 11 H 0.128105 12 H 0.121512 13 C 0.087912 14 O -0.495522 15 C 0.208133 16 C 0.087767 17 H 0.149910 18 H 0.151133 19 O -0.495626 20 H 0.144891 21 H 0.144891 22 H 0.165605 23 H 0.165593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015633 2 C -0.029376 3 C 0.001294 4 C 0.001228 5 C -0.029425 6 C 0.015740 13 C 0.253517 14 O -0.495522 15 C 0.509176 16 C 0.253360 19 O -0.495626 APT charges: 1 1 C -0.497504 2 C -0.482311 3 C -0.945784 4 C -0.945967 5 C -0.481982 6 C -0.497277 7 H 0.489253 8 H 0.466470 9 H 0.407680 10 H 0.407741 11 H 0.466452 12 H 0.489205 13 C -0.353560 14 O -0.332919 15 C -0.524168 16 C -0.353741 17 H 0.634337 18 H 0.304485 19 O -0.333103 20 H 0.558175 21 H 0.558175 22 H 0.483050 23 H 0.483291 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008250 2 C -0.015841 3 C 0.020072 4 C 0.019949 5 C -0.015529 6 C -0.008072 13 C 0.129489 14 O -0.332919 15 C 0.414654 16 C 0.129550 19 O -0.333103 Electronic spatial extent (au): = 1410.8707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4374 Y= 0.0003 Z= -0.6647 Tot= 0.7957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6253 YY= -66.2824 ZZ= -62.7806 XY= 0.0051 XZ= -3.8741 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7196 ZZ= 1.7822 XY= 0.0051 XZ= -3.8741 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3733 YYY= 0.0089 ZZZ= -3.1468 XYY= 4.3853 XXY= -0.0159 XXZ= 2.3014 XZZ= -9.8009 YZZ= -0.0052 YYZ= -2.9610 XYZ= 0.0141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6474 YYYY= -455.1854 ZZZZ= -374.2330 XXXY= 0.0637 XXXZ= -9.5880 YYYX= -0.0101 YYYZ= -0.0068 ZZZX= -10.5933 ZZZY= 0.0123 XXYY= -266.3720 XXZZ= -239.5847 YYZZ= -133.3062 XXYZ= -0.0050 YYXZ= -2.6253 ZZXY= -0.0032 N-N= 6.586051638648D+02 E-N=-2.482279150398D+03 KE= 4.957889566772D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163933 29.027137 2 O -19.163887 29.027141 3 O -10.286465 15.889739 4 O -10.242686 15.882574 5 O -10.242150 15.893707 6 O -10.187143 15.885042 7 O -10.187105 15.885879 8 O -10.186832 15.885277 9 O -10.186667 15.891373 10 O -10.168976 15.876900 11 O -10.168467 15.886266 12 O -1.082306 2.281198 13 O -0.993396 2.765545 14 O -0.837176 1.387739 15 O -0.757766 1.701606 16 O -0.738123 1.479139 17 O -0.733932 1.508591 18 O -0.638600 1.878885 19 O -0.608266 1.658158 20 O -0.605047 1.474504 21 O -0.588932 1.404226 22 O -0.528074 1.220432 23 O -0.500990 1.094907 24 O -0.491872 1.131303 25 O -0.473676 1.379875 26 O -0.455839 1.073827 27 O -0.443131 1.579112 28 O -0.425379 1.499417 29 O -0.410444 1.462919 30 O -0.399140 1.225096 31 O -0.392703 1.412516 32 O -0.383709 1.619485 33 O -0.360420 1.478142 34 O -0.355808 1.406697 35 O -0.342292 2.176243 36 O -0.331831 1.831818 37 O -0.323120 1.599131 38 O -0.319421 1.390263 39 O -0.273354 1.542990 40 O -0.198822 1.476994 41 O -0.186867 1.722684 42 V 0.005909 1.530572 43 V 0.019105 1.559203 44 V 0.078053 0.905455 45 V 0.101108 1.301689 46 V 0.106966 1.765838 47 V 0.113308 0.960018 48 V 0.129682 1.412881 49 V 0.136536 1.020835 50 V 0.141417 1.650648 51 V 0.145595 1.327024 52 V 0.165784 1.507210 53 V 0.171161 1.266033 54 V 0.177460 2.082002 55 V 0.186041 1.325517 56 V 0.193990 1.257311 57 V 0.201057 1.189981 58 V 0.204930 1.857174 59 V 0.242647 1.294905 60 V 0.243558 1.344187 61 V 0.246200 1.479990 62 V 0.309019 1.659807 63 V 0.313262 1.479142 64 V 0.327754 1.969973 65 V 0.360832 2.360608 66 V 0.434729 1.985538 67 V 0.467518 1.773618 68 V 0.477469 1.914402 69 V 0.497654 1.773285 70 V 0.506212 2.036896 71 V 0.524942 2.185421 72 V 0.535785 2.539148 73 V 0.537509 1.838594 74 V 0.567296 1.920439 75 V 0.568548 2.043401 76 V 0.577421 1.970666 77 V 0.583384 2.334137 78 V 0.604429 2.045917 79 V 0.641512 2.022194 80 V 0.652252 2.614459 81 V 0.659480 2.489394 82 V 0.688213 2.482671 83 V 0.702190 2.264452 84 V 0.726602 2.406935 85 V 0.744905 2.523452 86 V 0.774373 2.629767 87 V 0.775856 2.355222 88 V 0.801060 2.693061 89 V 0.816256 2.476595 90 V 0.837219 2.554392 91 V 0.837918 2.585233 92 V 0.848574 2.554623 93 V 0.848769 2.770669 94 V 0.863254 2.746158 95 V 0.864883 2.527325 96 V 0.880507 2.371689 97 V 0.884218 2.798326 98 V 0.892392 2.699166 99 V 0.893254 2.452112 100 V 0.907829 2.747346 101 V 0.938226 2.571982 102 V 0.944827 2.524611 103 V 0.954399 2.755058 104 V 0.962559 2.530020 105 V 0.982484 2.441631 106 V 1.029856 2.689962 107 V 1.064481 2.450826 108 V 1.086245 2.994000 109 V 1.122039 2.877276 110 V 1.144920 2.503295 111 V 1.147187 2.553954 112 V 1.196667 2.585904 113 V 1.224672 2.451311 114 V 1.231770 2.876814 115 V 1.245502 2.478354 116 V 1.297449 2.511540 117 V 1.344906 2.607628 118 V 1.374625 3.124235 119 V 1.431256 2.578136 120 V 1.440094 2.656730 121 V 1.463543 2.576133 122 V 1.476320 2.705414 123 V 1.480415 2.654455 124 V 1.543864 2.793620 125 V 1.580789 2.915948 126 V 1.633076 2.802525 127 V 1.652762 2.866599 128 V 1.657489 2.802578 129 V 1.710535 2.860720 130 V 1.726686 2.975149 131 V 1.756332 2.871227 132 V 1.763781 3.101018 133 V 1.787087 3.000181 134 V 1.854163 3.079447 135 V 1.867221 3.244163 136 V 1.890528 3.359578 137 V 1.904225 3.244845 138 V 1.937019 3.850599 139 V 1.971047 3.351390 140 V 1.985227 3.390128 141 V 1.994277 3.626736 142 V 2.016985 3.348361 143 V 2.027826 3.710410 144 V 2.029048 3.573883 145 V 2.070507 3.515255 146 V 2.094919 3.415722 147 V 2.120214 3.509896 148 V 2.152121 3.660133 149 V 2.172397 3.668676 150 V 2.198748 3.524711 151 V 2.241579 3.550191 152 V 2.248842 3.642980 153 V 2.288149 3.666901 154 V 2.297420 3.636174 155 V 2.319296 3.622302 156 V 2.328107 3.671628 157 V 2.367128 3.732897 158 V 2.407001 3.698375 159 V 2.410526 3.830529 160 V 2.447904 3.862923 161 V 2.458518 3.838485 162 V 2.462214 3.861127 163 V 2.515007 3.921275 164 V 2.548385 4.010240 165 V 2.594709 4.321143 166 V 2.632901 4.380286 167 V 2.658523 4.255554 168 V 2.685514 4.264700 169 V 2.695448 4.394479 170 V 2.700877 4.328883 171 V 2.735170 4.248757 172 V 2.755526 4.280786 173 V 2.839782 4.447775 174 V 2.853450 4.626872 175 V 2.869571 4.634584 176 V 2.939288 4.755990 177 V 3.125337 4.954222 178 V 3.132952 4.821440 179 V 4.016020 10.859716 180 V 4.118505 10.602679 181 V 4.151351 10.153166 182 V 4.247199 10.260335 183 V 4.287162 10.375092 184 V 4.389955 10.568767 185 V 4.421294 10.507747 186 V 4.464742 10.424713 187 V 4.521903 10.546751 188 V 4.645685 10.712706 189 V 4.892681 11.636584 Total kinetic energy from orbitals= 4.957889566772D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.798 -0.035 173.599 16.426 0.022 165.701 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 0.004999701 -0.015257413 0.013644952 2 6 -0.010998044 -0.001643157 -0.018211753 3 6 0.014039760 0.008940654 -0.000097411 4 6 0.014051699 -0.008915317 -0.000129394 5 6 -0.011014482 0.001673597 -0.018225270 6 6 0.004954812 0.015268602 0.013671749 7 1 -0.001487205 0.000390093 -0.000140007 8 1 0.001657091 0.000143141 0.003612455 9 1 -0.000763510 0.000222013 0.004953563 10 1 -0.000756775 -0.000223561 0.004964508 11 1 0.001651023 -0.000168023 0.003617512 12 1 -0.001469227 -0.000389799 -0.000141922 13 6 -0.004285029 -0.014612465 0.020476052 14 8 -0.004018468 0.018072486 -0.000470554 15 6 0.022874661 0.000027656 -0.021298320 16 6 -0.004301446 0.014567447 0.020508234 17 1 -0.000565015 -0.000006439 0.007632579 18 1 -0.008496390 -0.000003080 -0.002826830 19 8 -0.003979116 -0.018078149 -0.000491292 20 1 -0.005669108 0.002518040 -0.003752865 21 1 -0.005673550 -0.002519898 -0.003747462 22 1 -0.000388766 0.003908052 -0.011787141 23 1 -0.000362615 -0.003914480 -0.011761384 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874661 RMS 0.009292541 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483830 RMS 0.003590435 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 --- 0.05196 0.05538 0.07205 0.07279 0.07505 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11817 Eigenvalues --- 0.11895 0.12700 0.14578 0.18652 0.19122 Eigenvalues --- 0.23561 0.25504 0.25895 0.26152 0.28654 Eigenvalues --- 0.29815 0.29994 0.30413 0.31512 0.31908 Eigenvalues --- 0.32172 0.32740 0.33970 0.35268 0.35276 Eigenvalues --- 0.35974 0.36064 0.37419 0.38795 0.39133 Eigenvalues --- 0.41539 0.41723 0.43880 Eigenvectors required to have negative eigenvalues: R6 R15 D70 D72 D82 1 0.55213 0.55152 -0.18640 0.18639 0.14244 D64 R18 D1 D47 D4 1 -0.14232 -0.13194 0.12185 -0.12181 0.12042 RFO step: Lambda0=4.206086721D-03 Lambda=-1.19753403D-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)= 0.03932253 RMS(Int)= 0.00049616 Iteration 2 RMS(Cart)= 0.00048854 RMS(Int)= 0.00016046 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 0.01186 0.00000 -0.00461 -0.00474 2.61900 R2 2.66073 -0.01158 0.00000 0.00275 0.00246 2.66319 R3 2.05224 0.00072 0.00000 0.00194 0.00194 2.05418 R4 2.85375 0.00360 0.00000 0.00560 0.00556 2.85930 R5 2.05837 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R6 4.04635 0.00085 0.00000 0.18392 0.18404 4.23039 R7 2.91501 0.00339 0.00000 0.01879 0.01868 2.93368 R8 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R9 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08257 R10 2.85356 0.00362 0.00000 0.00570 0.00566 2.85922 R11 2.08949 -0.00452 0.00000 -0.01020 -0.01020 2.07930 R12 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R13 2.62353 0.01188 0.00000 -0.00451 -0.00465 2.61888 R14 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R15 4.04955 0.00086 0.00000 0.18327 0.18339 4.23294 R16 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R17 2.66707 -0.00892 0.00000 -0.03069 -0.03078 2.63630 R18 2.64440 0.00245 0.00000 -0.02295 -0.02280 2.62160 R19 2.02805 0.00531 0.00000 0.00890 0.00890 2.03695 R20 2.74598 -0.01548 0.00000 -0.04373 -0.04353 2.70245 R21 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07564 R22 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R23 2.74583 -0.01548 0.00000 -0.04367 -0.04347 2.70236 R24 2.66741 -0.00893 0.00000 -0.03082 -0.03090 2.63650 R25 2.02818 0.00528 0.00000 0.00884 0.00884 2.03701 A1 2.06017 -0.00030 0.00000 0.00498 0.00482 2.06499 A2 2.10994 -0.00011 0.00000 -0.00751 -0.00760 2.10234 A3 2.09699 0.00015 0.00000 -0.00217 -0.00229 2.09470 A4 2.09440 0.00007 0.00000 0.00589 0.00604 2.10044 A5 2.09646 -0.00076 0.00000 -0.00750 -0.00765 2.08881 A6 1.70276 0.00251 0.00000 0.00306 0.00307 1.70583 A7 2.01600 -0.00079 0.00000 0.00428 0.00426 2.02026 A8 1.66250 0.00102 0.00000 -0.01269 -0.01286 1.64964 A9 1.71210 0.00002 0.00000 0.00313 0.00332 1.71541 A10 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A11 1.93892 -0.00148 0.00000 -0.00833 -0.00825 1.93067 A12 1.87878 0.00169 0.00000 0.00316 0.00322 1.88200 A13 1.92711 0.00171 0.00000 0.00919 0.00918 1.93628 A14 1.90608 0.00023 0.00000 -0.00331 -0.00317 1.90290 A15 1.83854 -0.00054 0.00000 -0.00056 -0.00059 1.83795 A16 1.96890 -0.00152 0.00000 -0.00032 -0.00052 1.96838 A17 1.92711 0.00172 0.00000 0.00920 0.00919 1.93630 A18 1.90608 0.00022 0.00000 -0.00334 -0.00320 1.90288 A19 1.93890 -0.00148 0.00000 -0.00831 -0.00824 1.93066 A20 1.87875 0.00170 0.00000 0.00319 0.00325 1.88201 A21 1.83856 -0.00055 0.00000 -0.00059 -0.00062 1.83794 A22 2.09461 0.00005 0.00000 0.00580 0.00594 2.10055 A23 2.01611 -0.00078 0.00000 0.00427 0.00426 2.02037 A24 1.66202 0.00104 0.00000 -0.01256 -0.01272 1.64930 A25 2.09667 -0.00076 0.00000 -0.00757 -0.00771 2.08896 A26 1.70195 0.00252 0.00000 0.00325 0.00327 1.70522 A27 1.71213 0.00001 0.00000 0.00317 0.00336 1.71549 A28 2.06026 -0.00028 0.00000 0.00498 0.00483 2.06508 A29 2.09691 0.00015 0.00000 -0.00214 -0.00225 2.09466 A30 2.10994 -0.00012 0.00000 -0.00754 -0.00762 2.10232 A31 1.77849 0.00560 0.00000 0.01686 0.01678 1.79527 A32 1.88247 -0.00064 0.00000 -0.00890 -0.00868 1.87379 A33 1.53231 0.00227 0.00000 0.00161 0.00078 1.53309 A34 1.90632 -0.00306 0.00000 -0.00138 -0.00146 1.90485 A35 1.94765 0.00302 0.00000 0.03823 0.03835 1.98600 A36 2.29979 -0.00318 0.00000 -0.03818 -0.03826 2.26153 A37 1.86977 0.00119 0.00000 -0.00282 -0.00283 1.86694 A38 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A39 1.89735 0.00171 0.00000 0.01535 0.01505 1.91240 A40 1.85874 0.00363 0.00000 0.01215 0.01206 1.87080 A41 2.03079 -0.00764 0.00000 -0.07380 -0.07372 1.95708 A42 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A43 1.89748 0.00171 0.00000 0.01533 0.01503 1.91250 A44 1.88260 -0.00059 0.00000 -0.00879 -0.00857 1.87403 A45 1.77897 0.00558 0.00000 0.01669 0.01661 1.79558 A46 1.53357 0.00224 0.00000 0.00122 0.00038 1.53395 A47 1.90610 -0.00307 0.00000 -0.00134 -0.00142 1.90467 A48 2.29939 -0.00319 0.00000 -0.03811 -0.03820 2.26119 A49 1.94725 0.00302 0.00000 0.03836 0.03849 1.98573 A50 1.86977 0.00120 0.00000 -0.00280 -0.00280 1.86697 D1 -0.61877 -0.00355 0.00000 0.01821 0.01818 -0.60059 D2 2.95081 0.00061 0.00000 0.01008 0.01004 2.96085 D3 1.13637 -0.00079 0.00000 0.00654 0.00633 1.14271 D4 2.71437 -0.00202 0.00000 0.04613 0.04614 2.76051 D5 0.00076 0.00214 0.00000 0.03800 0.03800 0.03876 D6 -1.81368 0.00074 0.00000 0.03445 0.03430 -1.77938 D7 0.00051 0.00000 0.00000 -0.00009 -0.00009 0.00042 D8 -2.95109 0.00154 0.00000 0.02814 0.02826 -2.92283 D9 2.95203 -0.00155 0.00000 -0.02841 -0.02854 2.92349 D10 0.00043 -0.00001 0.00000 -0.00018 -0.00018 0.00025 D11 0.58858 0.00301 0.00000 -0.01891 -0.01883 0.56974 D12 2.76318 0.00297 0.00000 -0.01345 -0.01349 2.74969 D13 -1.51548 0.00251 0.00000 -0.01672 -0.01673 -1.53221 D14 -2.96211 -0.00097 0.00000 -0.01396 -0.01384 -2.97596 D15 -0.78751 -0.00100 0.00000 -0.00850 -0.00850 -0.79601 D16 1.21702 -0.00147 0.00000 -0.01177 -0.01174 1.20528 D17 -1.18937 -0.00058 0.00000 -0.01605 -0.01584 -1.20521 D18 0.98524 -0.00061 0.00000 -0.01059 -0.01050 0.97474 D19 2.98976 -0.00108 0.00000 -0.01386 -0.01374 2.97602 D20 -0.99933 0.00063 0.00000 0.00376 0.00365 -0.99568 D21 1.00649 -0.00050 0.00000 0.00647 0.00623 1.01272 D22 2.95428 0.00331 0.00000 0.04670 0.04664 3.00092 D23 1.11682 0.00138 0.00000 0.00770 0.00771 1.12453 D24 3.12265 0.00026 0.00000 0.01041 0.01029 3.13294 D25 -1.21275 0.00407 0.00000 0.05064 0.05070 -1.16205 D26 -3.12892 0.00079 0.00000 0.01002 0.01001 -3.11892 D27 -1.12310 -0.00034 0.00000 0.01273 0.01259 -1.11051 D28 0.82469 0.00347 0.00000 0.05296 0.05300 0.87769 D29 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D30 2.18103 -0.00176 0.00000 -0.00404 -0.00411 2.17692 D31 -2.08837 -0.00132 0.00000 -0.00150 -0.00154 -2.08991 D32 -2.18107 0.00176 0.00000 0.00414 0.00421 -2.17686 D33 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D34 2.01376 0.00044 0.00000 0.00260 0.00263 2.01639 D35 2.08835 0.00132 0.00000 0.00157 0.00160 2.08995 D36 -2.01379 -0.00044 0.00000 -0.00251 -0.00255 -2.01634 D37 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D38 -0.58836 -0.00300 0.00000 0.01884 0.01876 -0.56960 D39 2.96095 0.00098 0.00000 0.01429 0.01417 2.97512 D40 1.18839 0.00059 0.00000 0.01626 0.01606 1.20444 D41 -2.76298 -0.00298 0.00000 0.01337 0.01341 -2.74958 D42 0.78633 0.00101 0.00000 0.00881 0.00881 0.79514 D43 -0.98623 0.00062 0.00000 0.01078 0.01070 -0.97553 D44 1.51569 -0.00251 0.00000 0.01664 0.01665 1.53234 D45 -1.21818 0.00147 0.00000 0.01209 0.01205 -1.20613 D46 -2.99074 0.00109 0.00000 0.01405 0.01394 -2.97680 D47 0.61805 0.00355 0.00000 -0.01808 -0.01805 0.60000 D48 -2.71502 0.00203 0.00000 -0.04590 -0.04592 -2.76094 D49 -2.95011 -0.00061 0.00000 -0.01037 -0.01032 -2.96043 D50 0.00001 -0.00214 0.00000 -0.03819 -0.03819 -0.03818 D51 -1.13608 0.00077 0.00000 -0.00666 -0.00646 -1.14254 D52 1.81403 -0.00075 0.00000 -0.03448 -0.03432 1.77971 D53 -3.12258 -0.00025 0.00000 -0.01044 -0.01032 -3.13290 D54 -1.11678 -0.00138 0.00000 -0.00775 -0.00775 -1.12454 D55 1.21268 -0.00405 0.00000 -0.05059 -0.05066 1.16202 D56 -1.00647 0.00049 0.00000 -0.00652 -0.00629 -1.01275 D57 0.99933 -0.00064 0.00000 -0.00383 -0.00372 0.99561 D58 -2.95439 -0.00331 0.00000 -0.04667 -0.04662 -3.00101 D59 1.12314 0.00033 0.00000 -0.01280 -0.01265 1.11049 D60 3.12895 -0.00079 0.00000 -0.01010 -0.01009 3.11886 D61 -0.82478 -0.00347 0.00000 -0.05295 -0.05299 -0.87777 D62 1.89219 0.00057 0.00000 0.01078 0.01086 1.90305 D63 -0.09600 -0.00019 0.00000 0.01333 0.01323 -0.08277 D64 -2.77907 0.00602 0.00000 0.02806 0.02816 -2.75091 D65 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D66 -1.92012 -0.00474 0.00000 -0.01439 -0.01434 -1.93446 D67 1.80825 0.00091 0.00000 -0.02784 -0.02751 1.78074 D68 1.91960 0.00473 0.00000 0.01457 0.01452 1.93412 D69 -0.00052 0.00000 0.00000 0.00015 0.00015 -0.00037 D70 -2.55533 0.00565 0.00000 -0.01329 -0.01302 -2.56835 D71 -1.80652 -0.00092 0.00000 0.02740 0.02707 -1.77944 D72 2.55655 -0.00565 0.00000 0.01298 0.01271 2.56925 D73 0.00173 -0.00001 0.00000 -0.00046 -0.00046 0.00127 D74 2.17520 0.00393 0.00000 0.01711 0.01738 2.19258 D75 -1.88931 -0.00396 0.00000 -0.05215 -0.05237 -1.94168 D76 0.15235 0.00083 0.00000 -0.02001 -0.02001 0.13234 D77 -0.15266 -0.00084 0.00000 0.02009 0.02010 -0.13256 D78 -2.17550 -0.00393 0.00000 -0.01702 -0.01730 -2.19280 D79 1.88892 0.00395 0.00000 0.05225 0.05247 1.94140 D80 -1.89165 -0.00061 0.00000 -0.01108 -0.01116 -1.90281 D81 0.09682 0.00019 0.00000 -0.01357 -0.01347 0.08335 D82 2.77812 -0.00603 0.00000 -0.02793 -0.02801 2.75011 Item Value Threshold Converged? Maximum Force 0.015484 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.191014 0.001800 NO RMS Displacement 0.039278 0.001200 NO Predicted change in Energy=-4.013820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656414 0.703543 1.486188 2 6 0 1.031415 1.361921 0.325725 3 6 0 2.097985 0.777262 -0.574280 4 6 0 2.098899 -0.775175 -0.575233 5 6 0 1.033034 -1.362195 0.323997 6 6 0 0.657022 -0.705755 1.485154 7 1 0 0.179408 1.246539 2.298127 8 1 0 0.879371 2.436878 0.242572 9 1 0 2.000504 1.171089 -1.597066 10 1 0 2.001918 -1.167882 -1.598499 11 1 0 0.881625 -2.437084 0.239008 12 1 0 0.180267 -1.250321 2.296202 13 6 0 -0.672327 -0.692900 -0.964910 14 8 0 -1.788868 -1.151195 -0.265255 15 6 0 -2.441730 -0.000897 0.278529 16 6 0 -0.672579 0.694392 -0.963562 17 1 0 -3.493550 -0.001014 -0.037873 18 1 0 -2.338696 -0.001830 1.370505 19 8 0 -1.789699 1.150722 -0.263332 20 1 0 3.077499 -1.134104 -0.217407 21 1 0 3.076154 1.136925 -0.216037 22 1 0 -0.319218 -1.378842 -1.717692 23 1 0 -0.320568 1.381666 -1.715694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385916 0.000000 3 C 2.515769 1.513079 0.000000 4 C 2.918360 2.553122 1.552439 0.000000 5 C 2.399959 2.724117 2.553096 1.513035 0.000000 6 C 1.409298 2.399944 2.918387 2.515755 1.385851 7 H 1.087026 2.151650 3.485955 4.003495 3.381029 8 H 2.144934 1.088836 2.215083 3.531762 3.803051 9 H 3.395826 2.161637 1.100314 2.200402 3.323252 10 H 3.850702 3.323315 2.200418 1.100317 2.161593 11 H 3.386697 3.802946 3.531713 2.215104 1.088823 12 H 2.168045 3.380982 4.003549 3.485979 2.151585 13 C 3.118250 2.964922 3.160474 2.799698 2.239976 14 O 3.533696 3.823480 4.349950 3.918189 2.890479 15 C 3.398996 3.731251 4.684211 4.684627 3.732183 16 C 2.787038 2.238626 2.799005 3.160936 2.965885 17 H 4.476758 4.739737 5.670865 5.671294 4.740647 18 H 3.079223 3.782728 4.906456 4.906752 3.783429 19 O 3.040437 2.889684 3.917939 4.350582 3.824596 20 H 3.484370 3.272857 2.177183 1.102056 2.127200 21 H 2.990072 2.127226 1.102048 2.177195 3.272854 22 H 3.943733 3.675805 3.434974 2.741699 2.448950 23 H 3.415610 2.448599 2.741811 3.436049 3.677138 6 7 8 9 10 6 C 0.000000 7 H 2.168062 0.000000 8 H 3.386679 2.476320 0.000000 9 H 3.850658 4.300536 2.498686 0.000000 10 H 3.395766 4.933018 4.200471 2.338972 0.000000 11 H 2.144954 4.278102 4.873964 4.200234 2.498472 12 H 1.087035 2.496861 4.278035 4.932952 4.300454 13 C 2.787498 3.890281 3.696119 3.319352 2.789020 14 O 3.040514 4.024198 4.500184 4.639618 4.018442 15 C 3.399269 3.536275 4.119922 4.962343 4.962973 16 C 3.118406 3.416045 2.626703 2.788178 3.320263 17 H 4.476999 4.528124 5.014421 5.830055 5.830722 18 H 3.079445 2.959689 4.192313 5.386174 5.386613 19 O 3.534141 3.232280 3.005674 4.018072 4.640578 20 H 2.990135 4.516005 4.218443 2.894355 1.750837 21 H 3.484497 3.837209 2.593464 1.750837 2.894360 22 H 3.415305 4.823697 4.454096 3.449320 2.333749 23 H 3.944418 4.047097 2.527476 2.333622 3.450779 11 12 13 14 15 11 H 0.000000 12 H 2.476359 0.000000 13 C 2.627995 3.416502 0.000000 14 O 3.006547 3.232396 1.395068 0.000000 15 C 4.120832 3.536514 2.270638 1.430076 0.000000 16 C 3.697008 3.890413 1.387293 2.267140 2.270708 17 H 5.015302 4.528312 3.049165 2.068952 1.098379 18 H 4.192996 2.959869 2.951022 2.073418 1.096826 19 O 4.501186 4.024548 2.267086 2.301918 1.430029 20 H 2.593826 3.837406 3.848976 4.866632 5.656147 21 H 4.218598 4.516242 4.237945 5.376463 5.655641 22 H 2.527959 4.046893 1.077906 2.078765 3.223149 23 H 4.455219 4.824261 2.234107 3.267271 3.223001 16 17 18 19 20 16 C 0.000000 17 H 3.049323 0.000000 18 H 2.951024 1.821323 0.000000 19 O 1.395177 2.068922 2.073450 0.000000 20 H 4.238305 6.670443 5.756620 5.377003 0.000000 21 H 3.848068 6.669907 5.756256 4.866103 2.271030 22 H 2.234251 3.846633 3.938453 3.267441 3.721349 23 H 1.077942 3.846389 3.938467 2.078711 4.485623 21 22 23 21 H 0.000000 22 H 4.484708 0.000000 23 H 3.721100 2.760509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700048 0.703857 1.465930 2 6 0 1.041607 1.361912 0.295006 3 6 0 2.081827 0.776930 -0.635127 4 6 0 2.082579 -0.775508 -0.635715 5 6 0 1.042941 -1.362204 0.293916 6 6 0 0.700504 -0.705441 1.465232 7 1 0 0.246615 1.247100 2.291103 8 1 0 0.887331 2.436863 0.215987 9 1 0 1.955033 1.170512 -1.654788 10 1 0 1.956204 -1.168460 -1.655674 11 1 0 0.889059 -2.437100 0.213582 12 1 0 0.247203 -1.249761 2.289781 13 6 0 -0.698692 -0.693070 -0.945627 14 8 0 -1.794708 -1.151086 -0.214065 15 6 0 -2.431577 -0.000592 0.347965 16 6 0 -0.698785 0.694223 -0.944621 17 1 0 -3.492054 -0.000689 0.061915 18 1 0 -2.297211 -0.001264 1.436529 19 8 0 -1.795285 1.150831 -0.212696 20 1 0 3.071025 -1.134439 -0.306065 21 1 0 3.069917 1.136590 -0.305226 22 1 0 -0.367418 -1.379232 -1.708072 23 1 0 -0.368471 1.381277 -1.706729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376219 1.0404576 0.9659890 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 653.9172708357 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000125 -0.013856 0.000042 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489118956 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.002935635 -0.004709319 0.004918027 2 6 -0.004600301 -0.000718067 -0.006783511 3 6 0.004719059 0.002884936 0.000219255 4 6 0.004721282 -0.002878354 0.000211465 5 6 -0.004618323 0.000739290 -0.006795526 6 6 0.002922153 0.004710300 0.004923801 7 1 -0.000912392 0.000057295 -0.000293618 8 1 0.000907532 0.000168333 0.001926814 9 1 -0.000431949 0.000035734 0.001383449 10 1 -0.000430044 -0.000034915 0.001385448 11 1 0.000908869 -0.000176729 0.001932061 12 1 -0.000903595 -0.000057382 -0.000291889 13 6 -0.000421292 -0.006636834 0.006956305 14 8 -0.001797587 0.004428390 -0.000193643 15 6 0.005960605 0.000008370 -0.006587142 16 6 -0.000450843 0.006612625 0.006959886 17 1 -0.000466918 -0.000002363 0.002491427 18 1 -0.002964033 -0.000000362 -0.000670910 19 8 -0.001786705 -0.004429120 -0.000192197 20 1 -0.001478731 0.000606484 -0.001112334 21 1 -0.001479973 -0.000608418 -0.001110136 22 1 -0.000176835 0.002434711 -0.004644228 23 1 -0.000155615 -0.002434607 -0.004632803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006959886 RMS 0.003207711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880709 RMS 0.001174632 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 --- -0.04018 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02884 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05194 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10657 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14575 0.18649 0.19101 Eigenvalues --- 0.23559 0.25517 0.25894 0.26145 0.28659 Eigenvalues --- 0.29814 0.29992 0.30414 0.31512 0.31908 Eigenvalues --- 0.32134 0.32741 0.33970 0.35268 0.35276 Eigenvalues --- 0.35974 0.36066 0.37514 0.38795 0.39131 Eigenvalues --- 0.41537 0.41739 0.43860 Eigenvectors required to have negative eigenvalues: R6 R15 D72 D70 D82 1 0.55924 0.55873 0.17965 -0.17964 0.14582 D64 R18 D1 D47 D4 1 -0.14573 -0.12718 0.11963 -0.11960 0.11606 RFO step: Lambda0=5.887241633D-04 Lambda=-2.37168488D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506584 RMS(Int)= 0.00048817 Iteration 2 RMS(Cart)= 0.00053743 RMS(Int)= 0.00009794 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61900 0.00387 0.00000 -0.00459 -0.00464 2.61436 R2 2.66319 -0.00349 0.00000 0.00355 0.00344 2.66663 R3 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R4 2.85930 0.00121 0.00000 0.00293 0.00292 2.86223 R5 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R6 4.23039 0.00086 0.00000 0.11191 0.11195 4.34234 R7 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R8 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R9 2.08257 -0.00187 0.00000 -0.00627 -0.00627 2.07630 R10 2.85922 0.00122 0.00000 0.00303 0.00302 2.86224 R11 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R12 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R13 2.61888 0.00388 0.00000 -0.00443 -0.00447 2.61441 R14 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R15 4.23294 0.00086 0.00000 0.10930 0.10934 4.34228 R16 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R17 2.63630 -0.00146 0.00000 -0.01124 -0.01125 2.62504 R18 2.62160 0.00189 0.00000 -0.00996 -0.00989 2.61171 R19 2.03695 0.00164 0.00000 0.00464 0.00464 2.04159 R20 2.70245 -0.00359 0.00000 -0.01195 -0.01191 2.69054 R21 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 R22 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R23 2.70236 -0.00359 0.00000 -0.01182 -0.01178 2.69059 R24 2.63650 -0.00146 0.00000 -0.01151 -0.01153 2.62498 R25 2.03701 0.00163 0.00000 0.00456 0.00456 2.04158 A1 2.06499 -0.00011 0.00000 0.00324 0.00318 2.06817 A2 2.10234 -0.00008 0.00000 -0.00575 -0.00591 2.09643 A3 2.09470 0.00005 0.00000 -0.00335 -0.00353 2.09116 A4 2.10044 -0.00010 0.00000 0.00319 0.00325 2.10369 A5 2.08881 -0.00032 0.00000 -0.00962 -0.00972 2.07909 A6 1.70583 0.00112 0.00000 0.00208 0.00211 1.70794 A7 2.02026 -0.00020 0.00000 0.00411 0.00415 2.02441 A8 1.64964 0.00032 0.00000 -0.00929 -0.00937 1.64027 A9 1.71541 0.00007 0.00000 0.01326 0.01335 1.72876 A10 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96857 A11 1.93067 -0.00058 0.00000 -0.00578 -0.00576 1.92491 A12 1.88200 0.00060 0.00000 0.00300 0.00302 1.88502 A13 1.93628 0.00054 0.00000 0.00179 0.00179 1.93807 A14 1.90290 0.00005 0.00000 0.00059 0.00063 1.90353 A15 1.83795 -0.00013 0.00000 0.00028 0.00027 1.83822 A16 1.96838 -0.00044 0.00000 0.00026 0.00017 1.96856 A17 1.93630 0.00055 0.00000 0.00177 0.00177 1.93808 A18 1.90288 0.00004 0.00000 0.00062 0.00066 1.90354 A19 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A20 1.88201 0.00060 0.00000 0.00299 0.00301 1.88502 A21 1.83794 -0.00014 0.00000 0.00030 0.00029 1.83823 A22 2.10055 -0.00011 0.00000 0.00302 0.00308 2.10363 A23 2.02037 -0.00020 0.00000 0.00400 0.00404 2.02441 A24 1.64930 0.00033 0.00000 -0.00891 -0.00899 1.64030 A25 2.08896 -0.00032 0.00000 -0.00977 -0.00988 2.07908 A26 1.70522 0.00112 0.00000 0.00269 0.00271 1.70793 A27 1.71549 0.00006 0.00000 0.01334 0.01343 1.72891 A28 2.06508 -0.00010 0.00000 0.00313 0.00307 2.06815 A29 2.09466 0.00005 0.00000 -0.00329 -0.00348 2.09118 A30 2.10232 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A31 1.79527 0.00237 0.00000 0.01224 0.01224 1.80751 A32 1.87379 -0.00035 0.00000 -0.00501 -0.00493 1.86885 A33 1.53309 0.00095 0.00000 0.01085 0.01050 1.54359 A34 1.90485 -0.00104 0.00000 0.00217 0.00203 1.90689 A35 1.98600 0.00117 0.00000 0.02783 0.02775 2.01375 A36 2.26153 -0.00151 0.00000 -0.03815 -0.03811 2.22342 A37 1.86694 0.00056 0.00000 -0.00231 -0.00275 1.86419 A38 1.90451 0.00032 0.00000 0.00998 0.00992 1.91442 A39 1.91240 0.00062 0.00000 0.00449 0.00453 1.91693 A40 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A41 1.95708 -0.00267 0.00000 -0.03496 -0.03495 1.92212 A42 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A43 1.91250 0.00062 0.00000 0.00436 0.00440 1.91690 A44 1.87403 -0.00033 0.00000 -0.00542 -0.00535 1.86868 A45 1.79558 0.00236 0.00000 0.01195 0.01194 1.80752 A46 1.53395 0.00094 0.00000 0.00989 0.00951 1.54347 A47 1.90467 -0.00104 0.00000 0.00238 0.00225 1.90693 A48 2.26119 -0.00151 0.00000 -0.03772 -0.03768 2.22351 A49 1.98573 0.00117 0.00000 0.02810 0.02805 2.01379 A50 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 D1 -0.60059 -0.00134 0.00000 0.01233 0.01232 -0.58827 D2 2.96085 0.00040 0.00000 0.01768 0.01761 2.97846 D3 1.14271 -0.00029 0.00000 0.00339 0.00331 1.14601 D4 2.76051 -0.00062 0.00000 0.04265 0.04266 2.80317 D5 0.03876 0.00112 0.00000 0.04800 0.04795 0.08672 D6 -1.77938 0.00043 0.00000 0.03371 0.03365 -1.74573 D7 0.00042 0.00000 0.00000 -0.00039 -0.00039 0.00003 D8 -2.92283 0.00073 0.00000 0.03026 0.03032 -2.89251 D9 2.92349 -0.00073 0.00000 -0.03089 -0.03095 2.89254 D10 0.00025 0.00000 0.00000 -0.00024 -0.00024 0.00001 D11 0.56974 0.00117 0.00000 -0.01248 -0.01246 0.55728 D12 2.74969 0.00111 0.00000 -0.01439 -0.01439 2.73530 D13 -1.53221 0.00098 0.00000 -0.01542 -0.01542 -1.54763 D14 -2.97596 -0.00053 0.00000 -0.02080 -0.02079 -2.99674 D15 -0.79601 -0.00059 0.00000 -0.02271 -0.02272 -0.81873 D16 1.20528 -0.00072 0.00000 -0.02374 -0.02375 1.18153 D17 -1.20521 -0.00032 0.00000 -0.00987 -0.00982 -1.21503 D18 0.97474 -0.00038 0.00000 -0.01178 -0.01175 0.96299 D19 2.97602 -0.00051 0.00000 -0.01281 -0.01278 2.96324 D20 -0.99568 0.00027 0.00000 0.00268 0.00264 -0.99304 D21 1.01272 0.00004 0.00000 0.00859 0.00842 1.02114 D22 3.00092 0.00161 0.00000 0.04051 0.04051 3.04143 D23 1.12453 0.00043 0.00000 0.00438 0.00439 1.12893 D24 3.13294 0.00020 0.00000 0.01030 0.01017 -3.14008 D25 -1.16205 0.00176 0.00000 0.04221 0.04226 -1.11978 D26 -3.11892 0.00030 0.00000 0.00886 0.00884 -3.11008 D27 -1.11051 0.00007 0.00000 0.01477 0.01461 -1.09590 D28 0.87769 0.00164 0.00000 0.04669 0.04670 0.92440 D29 0.00002 0.00000 0.00000 0.00018 0.00018 0.00020 D30 2.17692 -0.00067 0.00000 -0.00591 -0.00593 2.17099 D31 -2.08991 -0.00050 0.00000 -0.00417 -0.00418 -2.09409 D32 -2.17686 0.00067 0.00000 0.00623 0.00625 -2.17061 D33 0.00004 0.00000 0.00000 0.00014 0.00014 0.00018 D34 2.01639 0.00017 0.00000 0.00188 0.00189 2.01828 D35 2.08995 0.00050 0.00000 0.00453 0.00454 2.09449 D36 -2.01634 -0.00017 0.00000 -0.00155 -0.00157 -2.01790 D37 0.00002 0.00000 0.00000 0.00018 0.00018 0.00020 D38 -0.56960 -0.00117 0.00000 0.01203 0.01201 -0.55759 D39 2.97512 0.00053 0.00000 0.02151 0.02150 2.99662 D40 1.20444 0.00033 0.00000 0.01033 0.01027 1.21472 D41 -2.74958 -0.00111 0.00000 0.01399 0.01399 -2.73559 D42 0.79514 0.00059 0.00000 0.02346 0.02348 0.81862 D43 -0.97553 0.00039 0.00000 0.01228 0.01225 -0.96328 D44 1.53234 -0.00098 0.00000 0.01499 0.01499 1.54733 D45 -1.20613 0.00072 0.00000 0.02447 0.02448 -1.18165 D46 -2.97680 0.00052 0.00000 0.01329 0.01325 -2.96355 D47 0.60000 0.00134 0.00000 -0.01167 -0.01166 0.58833 D48 -2.76094 0.00062 0.00000 -0.04214 -0.04215 -2.80309 D49 -2.96043 -0.00040 0.00000 -0.01823 -0.01815 -2.97859 D50 -0.03818 -0.00112 0.00000 -0.04869 -0.04864 -0.08682 D51 -1.14254 0.00028 0.00000 -0.00351 -0.00343 -1.14597 D52 1.77971 -0.00043 0.00000 -0.03398 -0.03392 1.74579 D53 -3.13290 -0.00020 0.00000 -0.01048 -0.01035 3.13993 D54 -1.12454 -0.00043 0.00000 -0.00451 -0.00452 -1.12905 D55 1.16202 -0.00176 0.00000 -0.04234 -0.04238 1.11964 D56 -1.01275 -0.00004 0.00000 -0.00876 -0.00858 -1.02134 D57 0.99561 -0.00028 0.00000 -0.00279 -0.00275 0.99286 D58 -3.00101 -0.00161 0.00000 -0.04062 -0.04061 -3.04162 D59 1.11049 -0.00007 0.00000 -0.01493 -0.01477 1.09573 D60 3.11886 -0.00031 0.00000 -0.00896 -0.00894 3.10993 D61 -0.87777 -0.00164 0.00000 -0.04678 -0.04679 -0.92456 D62 1.90305 0.00031 0.00000 0.03256 0.03254 1.93558 D63 -0.08277 -0.00001 0.00000 0.03149 0.03138 -0.05138 D64 -2.75091 0.00276 0.00000 0.05739 0.05768 -2.69323 D65 0.00003 0.00000 0.00000 0.00007 0.00007 0.00009 D66 -1.93446 -0.00208 0.00000 -0.01221 -0.01217 -1.94663 D67 1.78074 0.00026 0.00000 -0.00984 -0.00979 1.77096 D68 1.93412 0.00208 0.00000 0.01278 0.01275 1.94687 D69 -0.00037 0.00000 0.00000 0.00051 0.00051 0.00014 D70 -2.56835 0.00234 0.00000 0.00287 0.00289 -2.56545 D71 -1.77944 -0.00026 0.00000 0.00844 0.00840 -1.77104 D72 2.56925 -0.00234 0.00000 -0.00384 -0.00384 2.56542 D73 0.00127 -0.00001 0.00000 -0.00147 -0.00145 -0.00018 D74 2.19258 0.00124 0.00000 -0.02857 -0.02853 2.16405 D75 -1.94168 -0.00147 0.00000 -0.06262 -0.06260 -2.00428 D76 0.13234 0.00015 0.00000 -0.05026 -0.05026 0.08208 D77 -0.13256 -0.00015 0.00000 0.05056 0.05056 -0.08200 D78 -2.19280 -0.00124 0.00000 0.02886 0.02883 -2.16397 D79 1.94140 0.00147 0.00000 0.06301 0.06299 2.00439 D80 -1.90281 -0.00033 0.00000 -0.03286 -0.03283 -1.93564 D81 0.08335 0.00001 0.00000 -0.03230 -0.03219 0.05116 D82 2.75011 -0.00276 0.00000 -0.05656 -0.05680 2.69331 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217540 0.001800 NO RMS Displacement 0.035041 0.001200 NO Predicted change in Energy=-9.766749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705727 0.704619 1.510185 2 6 0 1.065150 1.365690 0.349252 3 6 0 2.110084 0.780039 -0.577685 4 6 0 2.110709 -0.777809 -0.578765 5 6 0 1.066048 -1.365572 0.347157 6 6 0 0.706170 -0.706501 1.509114 7 1 0 0.212909 1.244536 2.315285 8 1 0 0.922545 2.443336 0.287265 9 1 0 1.981615 1.175060 -1.594389 10 1 0 1.982738 -1.171524 -1.596037 11 1 0 0.924233 -2.443230 0.283566 12 1 0 0.213691 -1.247961 2.313382 13 6 0 -0.701196 -0.690486 -0.957124 14 8 0 -1.812962 -1.149629 -0.262286 15 6 0 -2.486570 -0.001131 0.242030 16 6 0 -0.701771 0.691571 -0.956026 17 1 0 -3.530014 -0.001209 -0.105456 18 1 0 -2.453814 -0.002037 1.338749 19 8 0 -1.813774 1.148729 -0.260329 20 1 0 3.095948 -1.136527 -0.250398 21 1 0 3.095107 1.139085 -0.249017 22 1 0 -0.338642 -1.345792 -1.735783 23 1 0 -0.339650 1.348488 -1.733519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383462 0.000000 3 C 2.517362 1.514625 0.000000 4 C 2.921520 2.559101 1.557848 0.000000 5 C 2.401698 2.731263 2.559100 1.514633 0.000000 6 C 1.411121 2.401692 2.921559 2.517350 1.383485 7 H 1.087458 2.146224 3.490602 4.008372 3.378466 8 H 2.136745 1.088807 2.219222 3.540836 3.812081 9 H 3.389334 2.157310 1.098286 2.204961 3.326060 10 H 3.846984 3.326195 2.204962 1.098286 2.157308 11 H 3.385453 3.812092 3.540828 2.219227 1.088808 12 H 2.167900 3.378455 4.008411 3.490592 2.146249 13 C 3.164390 3.009062 3.195265 2.838590 2.297834 14 O 3.594952 3.870961 4.383308 3.953935 2.950720 15 C 3.506717 3.807153 4.734068 4.734122 3.807078 16 C 2.839616 2.297868 2.838574 3.195536 3.009204 17 H 4.588026 4.815672 5.713498 5.713570 4.815612 18 H 3.242136 3.902933 5.011340 5.011342 3.902807 19 O 3.111244 2.950740 3.953898 4.383436 3.870933 20 H 3.493226 3.277928 2.179970 1.098726 2.128386 21 H 2.998782 2.128380 1.098729 2.179966 3.278080 22 H 3.978844 3.697315 3.443343 2.767782 2.512406 23 H 3.468285 2.512309 2.767722 3.443669 3.697475 6 7 8 9 10 6 C 0.000000 7 H 2.167894 0.000000 8 H 3.385441 2.460400 0.000000 9 H 3.846916 4.291701 2.504152 0.000000 10 H 3.389371 4.926264 4.211657 2.346585 0.000000 11 H 2.136761 4.270068 4.886568 4.211507 2.504111 12 H 1.087456 2.492498 4.270046 4.926181 4.291727 13 C 2.839589 3.910059 3.742443 3.329240 2.800555 14 O 3.111309 4.059563 4.549111 4.645158 4.023271 15 C 3.506656 3.624536 4.195180 4.971975 4.972225 16 C 3.164462 3.441494 2.693113 2.800326 3.329764 17 H 4.587976 4.628319 5.094636 5.829115 5.829399 18 H 3.242035 3.101448 4.299449 5.446272 5.446435 19 O 3.594847 3.278782 3.076250 4.023106 4.645556 20 H 2.998640 4.534766 4.222343 2.896806 1.746770 21 H 3.493456 3.859252 2.590115 1.746764 2.896678 22 H 3.468383 4.839954 4.476697 3.429034 2.332102 23 H 3.978868 4.087657 2.622099 2.331888 3.429701 11 12 13 14 15 11 H 0.000000 12 H 2.460425 0.000000 13 C 2.693222 3.441512 0.000000 14 O 3.076296 3.278880 1.389114 0.000000 15 C 4.195134 3.624430 2.258482 1.423772 0.000000 16 C 3.742653 3.910100 1.382057 2.259654 2.258469 17 H 5.094616 4.628227 3.033587 2.071649 1.099782 18 H 4.299306 3.101260 2.969287 2.071466 1.097208 19 O 4.549139 4.059399 2.259659 2.298358 1.423797 20 H 2.590161 3.859118 3.888022 4.908942 5.718052 21 H 4.222478 4.535023 4.273250 5.415490 5.718072 22 H 2.622402 4.087833 1.080362 2.093632 3.214569 23 H 4.476958 4.839952 2.211542 3.252040 3.214582 16 17 18 19 20 16 C 0.000000 17 H 3.033541 0.000000 18 H 2.969299 1.801093 0.000000 19 O 1.389078 2.071671 2.071464 0.000000 20 H 4.273467 6.724085 5.883222 5.415520 0.000000 21 H 3.887983 6.724069 5.883339 4.908904 2.275612 22 H 2.211500 3.827626 3.966406 3.252017 3.747875 23 H 1.080355 3.827623 3.966414 2.093618 4.492024 21 22 23 21 H 0.000000 22 H 4.491739 0.000000 23 H 3.747686 2.694281 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771887 0.705549 1.471784 2 6 0 1.079762 1.365624 0.295569 3 6 0 2.082462 0.778925 -0.676267 4 6 0 2.082571 -0.778923 -0.676176 5 6 0 1.079748 -1.365639 0.295537 6 6 0 0.771860 -0.705571 1.471779 7 1 0 0.315357 1.246238 2.297495 8 1 0 0.934877 2.443271 0.239128 9 1 0 1.909227 1.173221 -1.686591 10 1 0 1.909573 -1.173364 -1.686482 11 1 0 0.934934 -2.443297 0.239114 12 1 0 0.315306 -1.246260 2.297476 13 6 0 -0.743301 -0.690948 -0.929750 14 8 0 -1.823354 -1.149196 -0.186022 15 6 0 -2.473632 -0.000094 0.346736 16 6 0 -0.743413 0.691109 -0.929689 17 1 0 -3.531435 -0.000086 0.045784 18 1 0 -2.392356 -0.000182 1.440930 19 8 0 -1.823390 1.149162 -0.185799 20 1 0 3.081273 -1.137722 -0.391471 21 1 0 3.081176 1.137890 -0.391804 22 1 0 -0.415770 -1.346963 -1.723191 23 1 0 -0.415869 1.347319 -1.722956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282044 1.0116644 0.9431995 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 650.1574134974 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000265 -0.008542 0.000096 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149152 A.U. after 13 cycles NFock= 13 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 0.000390034 -0.000463121 0.000600848 2 6 -0.000534522 0.000004200 -0.000940634 3 6 0.000506111 0.000108883 0.000202859 4 6 0.000496660 -0.000109748 0.000202019 5 6 -0.000532488 0.000009807 -0.000924825 6 6 0.000395907 0.000455390 0.000584949 7 1 0.000031488 -0.000000642 0.000052458 8 1 0.000223696 0.000047100 0.000263417 9 1 -0.000091108 -0.000018860 0.000022738 10 1 -0.000090222 0.000020282 0.000022444 11 1 0.000217969 -0.000045636 0.000259820 12 1 0.000030997 0.000000539 0.000053121 13 6 0.000655526 -0.001228574 0.000480716 14 8 -0.000616329 0.000156254 0.000093193 15 6 -0.000492263 0.000003149 0.000081438 16 6 0.000674326 0.001220023 0.000498417 17 1 -0.000063346 0.000000675 -0.000240514 18 1 -0.000191544 0.000000373 -0.000208492 19 8 -0.000631188 -0.000159051 0.000094605 20 1 0.000050373 -0.000022217 -0.000074310 21 1 0.000049526 0.000021520 -0.000075843 22 1 -0.000239415 0.000254847 -0.000521803 23 1 -0.000240188 -0.000255195 -0.000526620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228574 RMS 0.000399762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850350 RMS 0.000235634 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03883 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03486 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05193 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10972 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19023 Eigenvalues --- 0.23548 0.25511 0.25893 0.26126 0.28658 Eigenvalues --- 0.29807 0.29979 0.30414 0.31512 0.31906 Eigenvalues --- 0.32081 0.32739 0.33968 0.35268 0.35276 Eigenvalues --- 0.35974 0.36064 0.37504 0.38795 0.39116 Eigenvalues --- 0.41532 0.41734 0.43845 Eigenvectors required to have negative eigenvalues: R15 R6 D72 D70 D64 1 0.56207 0.56198 0.17478 -0.17457 -0.15445 D82 R18 D47 D1 D38 1 0.15427 -0.12449 -0.11768 0.11757 0.11194 RFO step: Lambda0=7.252770990D-06 Lambda=-1.89579980D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397166 RMS(Int)= 0.00047505 Iteration 2 RMS(Cart)= 0.00056947 RMS(Int)= 0.00011881 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61436 0.00051 0.00000 -0.00024 -0.00027 2.61410 R2 2.66663 -0.00030 0.00000 0.00074 0.00070 2.66733 R3 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R4 2.86223 0.00019 0.00000 0.00071 0.00073 2.86296 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 4.34234 0.00051 0.00000 0.01961 0.01961 4.36195 R7 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R8 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R9 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R10 2.86224 0.00018 0.00000 0.00057 0.00059 2.86284 R11 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R12 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R13 2.61441 0.00050 0.00000 -0.00047 -0.00050 2.61391 R14 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R15 4.34228 0.00051 0.00000 0.02299 0.02299 4.36527 R16 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R17 2.62504 0.00071 0.00000 0.00052 0.00052 2.62557 R18 2.61171 0.00085 0.00000 0.00048 0.00048 2.61219 R19 2.04159 0.00014 0.00000 0.00084 0.00084 2.04243 R20 2.69054 0.00008 0.00000 0.00011 0.00009 2.69063 R21 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R22 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R23 2.69059 0.00007 0.00000 -0.00015 -0.00017 2.69042 R24 2.62498 0.00072 0.00000 0.00097 0.00098 2.62596 R25 2.04158 0.00014 0.00000 0.00092 0.00092 2.04250 A1 2.06817 -0.00001 0.00000 0.00054 0.00056 2.06873 A2 2.09643 0.00003 0.00000 0.00040 0.00039 2.09681 A3 2.09116 -0.00003 0.00000 -0.00042 -0.00044 2.09072 A4 2.10369 -0.00013 0.00000 0.00001 0.00000 2.10369 A5 2.07909 -0.00001 0.00000 -0.00182 -0.00185 2.07724 A6 1.70794 0.00034 0.00000 0.00012 0.00015 1.70809 A7 2.02441 0.00000 0.00000 -0.00029 -0.00026 2.02415 A8 1.64027 -0.00002 0.00000 -0.00063 -0.00068 1.63960 A9 1.72876 -0.00001 0.00000 0.00574 0.00575 1.73451 A10 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A11 1.92491 -0.00007 0.00000 -0.00136 -0.00135 1.92356 A12 1.88502 0.00007 0.00000 0.00076 0.00076 1.88578 A13 1.93807 0.00002 0.00000 -0.00108 -0.00107 1.93700 A14 1.90353 -0.00002 0.00000 0.00130 0.00130 1.90483 A15 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A16 1.96856 0.00001 0.00000 0.00044 0.00042 1.96898 A17 1.93808 0.00002 0.00000 -0.00103 -0.00102 1.93705 A18 1.90354 -0.00002 0.00000 0.00124 0.00124 1.90478 A19 1.92490 -0.00007 0.00000 -0.00137 -0.00136 1.92353 A20 1.88502 0.00006 0.00000 0.00088 0.00088 1.88590 A21 1.83823 0.00000 0.00000 -0.00009 -0.00009 1.83814 A22 2.10363 -0.00012 0.00000 0.00046 0.00045 2.10408 A23 2.02441 0.00000 0.00000 -0.00019 -0.00016 2.02425 A24 1.64030 -0.00002 0.00000 -0.00137 -0.00142 1.63889 A25 2.07908 -0.00001 0.00000 -0.00171 -0.00174 2.07734 A26 1.70793 0.00034 0.00000 -0.00064 -0.00061 1.70733 A27 1.72891 -0.00002 0.00000 0.00568 0.00569 1.73461 A28 2.06815 0.00000 0.00000 0.00076 0.00078 2.06894 A29 2.09118 -0.00003 0.00000 -0.00049 -0.00051 2.09067 A30 2.09644 0.00003 0.00000 0.00030 0.00029 2.09672 A31 1.80751 0.00078 0.00000 0.00152 0.00164 1.80915 A32 1.86885 -0.00012 0.00000 -0.00165 -0.00164 1.86721 A33 1.54359 -0.00001 0.00000 0.00304 0.00301 1.54660 A34 1.90689 -0.00029 0.00000 0.00044 0.00023 1.90711 A35 2.01375 0.00004 0.00000 0.00374 0.00385 2.01761 A36 2.22342 -0.00006 0.00000 -0.00568 -0.00561 2.21781 A37 1.86419 0.00037 0.00000 0.00223 0.00140 1.86559 A38 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A39 1.91693 0.00009 0.00000 -0.00192 -0.00176 1.91517 A40 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A41 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A42 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A43 1.91690 0.00009 0.00000 -0.00168 -0.00152 1.91538 A44 1.86868 -0.00012 0.00000 -0.00066 -0.00065 1.86803 A45 1.80752 0.00079 0.00000 0.00158 0.00170 1.80922 A46 1.54347 -0.00001 0.00000 0.00425 0.00421 1.54768 A47 1.90693 -0.00029 0.00000 0.00014 -0.00007 1.90686 A48 2.22351 -0.00006 0.00000 -0.00635 -0.00629 2.21722 A49 2.01379 0.00005 0.00000 0.00341 0.00351 2.01730 A50 1.86419 0.00037 0.00000 0.00225 0.00144 1.86563 D1 -0.58827 -0.00023 0.00000 0.00207 0.00207 -0.58620 D2 2.97846 0.00011 0.00000 0.00772 0.00770 2.98616 D3 1.14601 -0.00008 0.00000 0.00140 0.00136 1.14738 D4 2.80317 -0.00020 0.00000 -0.00016 -0.00015 2.80302 D5 0.08672 0.00014 0.00000 0.00548 0.00548 0.09220 D6 -1.74573 -0.00005 0.00000 -0.00084 -0.00086 -1.74659 D7 0.00003 0.00000 0.00000 0.00023 0.00023 0.00026 D8 -2.89251 0.00002 0.00000 -0.00236 -0.00235 -2.89486 D9 2.89254 -0.00002 0.00000 0.00258 0.00257 2.89511 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 0.55728 0.00022 0.00000 -0.00137 -0.00138 0.55590 D12 2.73530 0.00020 0.00000 -0.00353 -0.00353 2.73177 D13 -1.54763 0.00020 0.00000 -0.00379 -0.00378 -1.55141 D14 -2.99674 -0.00012 0.00000 -0.00721 -0.00722 -3.00396 D15 -0.81873 -0.00014 0.00000 -0.00937 -0.00937 -0.82810 D16 1.18153 -0.00014 0.00000 -0.00963 -0.00963 1.17190 D17 -1.21503 -0.00014 0.00000 -0.00112 -0.00114 -1.21616 D18 0.96299 -0.00016 0.00000 -0.00328 -0.00328 0.95970 D19 2.96324 -0.00016 0.00000 -0.00354 -0.00354 2.95970 D20 -0.99304 0.00011 0.00000 0.00068 0.00072 -0.99232 D21 1.02114 0.00009 0.00000 0.00128 0.00114 1.02228 D22 3.04143 0.00020 0.00000 0.00602 0.00600 3.04743 D23 1.12893 0.00003 0.00000 0.00058 0.00061 1.12953 D24 -3.14008 0.00001 0.00000 0.00118 0.00103 -3.13905 D25 -1.11978 0.00012 0.00000 0.00592 0.00589 -1.11390 D26 -3.11008 0.00003 0.00000 0.00107 0.00112 -3.10896 D27 -1.09590 0.00001 0.00000 0.00167 0.00154 -1.09435 D28 0.92440 0.00012 0.00000 0.00640 0.00640 0.93080 D29 0.00020 0.00000 0.00000 -0.00139 -0.00139 -0.00119 D30 2.17099 -0.00007 0.00000 -0.00367 -0.00366 2.16733 D31 -2.09409 -0.00007 0.00000 -0.00363 -0.00363 -2.09772 D32 -2.17061 0.00007 0.00000 0.00092 0.00092 -2.16969 D33 0.00018 0.00000 0.00000 -0.00136 -0.00136 -0.00118 D34 2.01828 0.00000 0.00000 -0.00132 -0.00132 2.01696 D35 2.09449 0.00007 0.00000 0.00073 0.00072 2.09522 D36 -2.01790 0.00000 0.00000 -0.00155 -0.00155 -2.01945 D37 0.00020 0.00000 0.00000 -0.00151 -0.00151 -0.00131 D38 -0.55759 -0.00022 0.00000 0.00370 0.00371 -0.55388 D39 2.99662 0.00011 0.00000 0.00785 0.00786 3.00448 D40 1.21472 0.00014 0.00000 0.00219 0.00221 1.21692 D41 -2.73559 -0.00020 0.00000 0.00579 0.00579 -2.72980 D42 0.81862 0.00014 0.00000 0.00994 0.00994 0.82856 D43 -0.96328 0.00017 0.00000 0.00428 0.00429 -0.95900 D44 1.54733 -0.00020 0.00000 0.00613 0.00612 1.55345 D45 -1.18165 0.00013 0.00000 0.01028 0.01028 -1.17137 D46 -2.96355 0.00016 0.00000 0.00462 0.00462 -2.95892 D47 0.58833 0.00023 0.00000 -0.00312 -0.00312 0.58521 D48 -2.80309 0.00020 0.00000 -0.00064 -0.00065 -2.80374 D49 -2.97859 -0.00011 0.00000 -0.00703 -0.00701 -2.98559 D50 -0.08682 -0.00014 0.00000 -0.00454 -0.00454 -0.09136 D51 -1.14597 0.00008 0.00000 -0.00121 -0.00117 -1.14714 D52 1.74579 0.00005 0.00000 0.00128 0.00130 1.74709 D53 3.13993 -0.00001 0.00000 -0.00027 -0.00011 3.13982 D54 -1.12905 -0.00003 0.00000 0.00024 0.00021 -1.12885 D55 1.11964 -0.00012 0.00000 -0.00504 -0.00501 1.11463 D56 -1.02134 -0.00009 0.00000 -0.00019 -0.00005 -1.02138 D57 0.99286 -0.00011 0.00000 0.00032 0.00028 0.99314 D58 -3.04162 -0.00020 0.00000 -0.00496 -0.00494 -3.04657 D59 1.09573 -0.00001 0.00000 -0.00068 -0.00056 1.09517 D60 3.10993 -0.00003 0.00000 -0.00018 -0.00023 3.10969 D61 -0.92456 -0.00012 0.00000 -0.00545 -0.00545 -0.93001 D62 1.93558 0.00018 0.00000 0.04178 0.04176 1.97734 D63 -0.05138 0.00006 0.00000 0.04273 0.04273 -0.00866 D64 -2.69323 0.00058 0.00000 0.04706 0.04711 -2.64612 D65 0.00009 0.00000 0.00000 -0.00058 -0.00057 -0.00048 D66 -1.94663 -0.00071 0.00000 -0.00214 -0.00218 -1.94882 D67 1.77096 -0.00014 0.00000 0.00160 0.00159 1.77254 D68 1.94687 0.00071 0.00000 0.00058 0.00062 1.94749 D69 0.00014 0.00000 0.00000 -0.00099 -0.00099 -0.00085 D70 -2.56545 0.00058 0.00000 0.00275 0.00278 -2.56267 D71 -1.77104 0.00014 0.00000 -0.00062 -0.00061 -1.77165 D72 2.56542 -0.00058 0.00000 -0.00218 -0.00222 2.56320 D73 -0.00018 0.00000 0.00000 0.00156 0.00155 0.00137 D74 2.16405 -0.00022 0.00000 -0.06486 -0.06495 2.09910 D75 -2.00428 -0.00016 0.00000 -0.06522 -0.06512 -2.06940 D76 0.08208 -0.00009 0.00000 -0.06742 -0.06741 0.01467 D77 -0.08200 0.00009 0.00000 0.06684 0.06683 -0.01517 D78 -2.16397 0.00022 0.00000 0.06428 0.06437 -2.09960 D79 2.00439 0.00016 0.00000 0.06448 0.06438 2.06877 D80 -1.93564 -0.00019 0.00000 -0.04124 -0.04122 -1.97686 D81 0.05116 -0.00006 0.00000 -0.04116 -0.04116 0.00999 D82 2.69331 -0.00058 0.00000 -0.04783 -0.04789 2.64542 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178958 0.001800 NO RMS Displacement 0.023929 0.001200 NO Predicted change in Energy=-9.492573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728541 0.704603 1.518387 2 6 0 1.078150 1.366387 0.355033 3 6 0 2.114206 0.780329 -0.582191 4 6 0 2.114794 -0.777896 -0.583826 5 6 0 1.080343 -1.366683 0.353355 6 6 0 0.729553 -0.706886 1.517364 7 1 0 0.243800 1.243938 2.328763 8 1 0 0.940467 2.445088 0.299233 9 1 0 1.973572 1.174616 -1.597596 10 1 0 1.973264 -1.170215 -1.599878 11 1 0 0.943696 -2.445423 0.295876 12 1 0 0.245572 -1.248041 2.326991 13 6 0 -0.708527 -0.690786 -0.942486 14 8 0 -1.815207 -1.149755 -0.238916 15 6 0 -2.517624 -0.000551 0.222823 16 6 0 -0.708406 0.691526 -0.941410 17 1 0 -3.540086 -0.000651 -0.185203 18 1 0 -2.548514 -0.001162 1.319443 19 8 0 -1.815865 1.149325 -0.237896 20 1 0 3.103933 -1.138048 -0.268770 21 1 0 3.102626 1.140617 -0.265094 22 1 0 -0.351667 -1.341723 -1.728028 23 1 0 -0.352341 1.343138 -1.726804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383321 0.000000 3 C 2.517583 1.515012 0.000000 4 C 2.922122 2.560085 1.558226 0.000000 5 C 2.402352 2.733072 2.560035 1.514948 0.000000 6 C 1.411490 2.402290 2.921849 2.517724 1.383223 7 H 1.087458 2.146333 3.490989 4.008940 3.378962 8 H 2.135541 1.088883 2.219458 3.542099 3.814721 9 H 3.388268 2.156691 1.098311 2.204536 3.325999 10 H 3.845498 3.325245 2.204581 1.098321 2.156624 11 H 3.385778 3.814639 3.542114 2.219458 1.088878 12 H 2.167930 3.378911 4.008667 3.491114 2.146196 13 C 3.173038 3.017902 3.203406 2.847344 2.309999 14 O 3.605193 3.880111 4.391281 3.962594 2.963453 15 C 3.565574 3.849103 4.765676 4.765947 3.850808 16 C 2.848787 2.308243 2.846763 3.202737 3.018652 17 H 4.649815 4.846520 5.721760 5.721947 4.848139 18 H 3.358091 3.994117 5.095870 5.096292 3.995820 19 O 3.123509 2.962095 3.962342 4.391348 3.881739 20 H 3.497396 3.281024 2.181276 1.098802 2.129373 21 H 3.001198 2.129326 1.098787 2.181305 3.280040 22 H 3.986667 3.703699 3.449142 2.776785 2.526545 23 H 3.479554 2.526042 2.776823 3.448469 3.704426 6 7 8 9 10 6 C 0.000000 7 H 2.167957 0.000000 8 H 3.385745 2.459085 0.000000 9 H 3.845856 4.291062 2.505866 0.000000 10 H 3.388022 4.924775 4.212329 2.344833 0.000000 11 H 2.135510 4.270114 4.890514 4.213142 2.506003 12 H 1.087466 2.491981 4.270115 4.925204 4.290836 13 C 2.849420 3.918055 3.754299 3.332049 2.802502 14 O 3.123533 4.069675 4.561386 4.647963 4.025562 15 C 3.566357 3.689065 4.236200 4.986561 4.985823 16 C 3.173145 3.450491 2.707944 2.803027 3.330317 17 H 4.650518 4.710289 5.127540 5.811758 5.810870 18 H 3.359009 3.219630 4.381547 5.508251 5.507776 19 O 3.606329 3.292250 3.092714 4.026072 4.646802 20 H 3.002308 4.538876 4.223988 2.896880 1.746796 21 H 3.495983 3.861561 2.587478 1.746849 2.897767 22 H 3.479170 4.847451 4.485459 3.428661 2.334769 23 H 3.987194 4.100348 2.643950 2.335586 3.426586 11 12 13 14 15 11 H 0.000000 12 H 2.458969 0.000000 13 C 2.709636 3.451133 0.000000 14 O 3.094561 3.292469 1.389390 0.000000 15 C 4.238334 3.690394 2.259912 1.423819 0.000000 16 C 3.755098 3.918474 1.382312 2.260270 2.260018 17 H 5.129585 4.711508 3.011227 2.073290 1.100869 18 H 4.383792 3.221301 2.996241 2.070142 1.097055 19 O 4.563147 4.071306 2.260234 2.299081 1.423708 20 H 2.587408 3.862680 3.897279 4.919245 5.756515 21 H 4.223192 4.537328 4.282264 5.425087 5.755653 22 H 2.644297 4.099835 1.080807 2.096725 3.208727 23 H 4.485994 4.848192 2.208817 3.250893 3.208582 16 17 18 19 20 16 C 0.000000 17 H 3.011540 0.000000 18 H 2.996210 1.801992 0.000000 19 O 1.389597 2.073200 2.070193 0.000000 20 H 4.281788 6.741190 5.980392 5.425629 0.000000 21 H 3.896543 6.740511 5.979113 4.918574 2.278668 22 H 2.209102 3.787452 3.988774 3.251106 3.756607 23 H 1.080844 3.787350 3.988726 2.096739 4.497552 21 22 23 21 H 0.000000 22 H 4.498259 0.000000 23 H 3.756915 2.684861 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794944 0.704809 1.472632 2 6 0 1.091001 1.366382 0.294393 3 6 0 2.083057 0.780105 -0.689155 4 6 0 2.083476 -0.778120 -0.690561 5 6 0 1.092951 -1.366688 0.293062 6 6 0 0.795823 -0.706681 1.471794 7 1 0 0.347819 1.244306 2.304250 8 1 0 0.950973 2.445084 0.244776 9 1 0 1.896137 1.174239 -1.697127 10 1 0 1.895585 -1.170593 -1.699010 11 1 0 0.953753 -2.445428 0.242071 12 1 0 0.349359 -1.247674 2.302804 13 6 0 -0.753292 -0.690878 -0.919688 14 8 0 -1.826652 -1.149660 -0.166147 15 6 0 -2.507139 -0.000335 0.327058 16 6 0 -0.753039 0.691434 -0.918844 17 1 0 -3.547198 -0.000432 -0.033761 18 1 0 -2.487824 -0.000768 1.423943 19 8 0 -1.827125 1.149421 -0.165472 20 1 0 3.085972 -1.138288 -0.421031 21 1 0 3.084971 1.140377 -0.417671 22 1 0 -0.432786 -1.341965 -1.720628 23 1 0 -0.433242 1.342896 -1.719812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294207 1.0021304 0.9342796 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 648.8479834825 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000284 -0.002196 -0.000109 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276926 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000114467 0.000072791 -0.000114097 2 6 0.000068370 0.000017403 0.000109317 3 6 -0.000082274 -0.000078148 -0.000037499 4 6 -0.000056351 0.000081711 -0.000034791 5 6 0.000038598 -0.000029338 0.000072221 6 6 0.000114459 -0.000061277 -0.000083852 7 1 -0.000007723 0.000015672 -0.000027271 8 1 -0.000008252 -0.000014205 -0.000038148 9 1 0.000025138 -0.000015272 0.000009178 10 1 0.000024396 0.000015329 0.000010314 11 1 0.000002894 0.000011363 -0.000030963 12 1 -0.000003571 -0.000016233 -0.000026240 13 6 -0.000055026 0.000199942 -0.000065063 14 8 0.000029839 0.000162122 0.000186890 15 6 -0.000012932 -0.000010772 0.000306463 16 6 -0.000129715 -0.000198648 -0.000111420 17 1 0.000007751 -0.000001069 -0.000180947 18 1 -0.000162922 0.000000694 -0.000376507 19 8 0.000079307 -0.000154798 0.000189757 20 1 -0.000043176 0.000015204 0.000015637 21 1 -0.000040534 -0.000015379 0.000017300 22 1 0.000042649 -0.000070902 0.000098062 23 1 0.000054608 0.000073810 0.000111660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376507 RMS 0.000100243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371373 RMS 0.000069878 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 --- -0.03892 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02300 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05191 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11802 Eigenvalues --- 0.11868 0.12683 0.14568 0.18639 0.19000 Eigenvalues --- 0.23518 0.25511 0.25893 0.26095 0.28658 Eigenvalues --- 0.29781 0.29951 0.30413 0.31512 0.31905 Eigenvalues --- 0.32070 0.32721 0.33949 0.35268 0.35276 Eigenvalues --- 0.35974 0.36064 0.37483 0.38795 0.39113 Eigenvalues --- 0.41530 0.41719 0.43835 Eigenvectors required to have negative eigenvalues: R6 R15 D72 D70 D64 1 0.56185 0.56173 0.17455 -0.17434 -0.15278 D82 R18 D47 D1 D38 1 0.15272 -0.12459 -0.11764 0.11756 0.11189 RFO step: Lambda0=2.260155895D-07 Lambda=-1.58169715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03987789 RMS(Int)= 0.00178583 Iteration 2 RMS(Cart)= 0.00215502 RMS(Int)= 0.00050622 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00050622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61410 -0.00016 0.00000 -0.00083 -0.00091 2.61319 R2 2.66733 0.00005 0.00000 -0.00021 -0.00037 2.66696 R3 2.05500 -0.00001 0.00000 -0.00028 -0.00028 2.05472 R4 2.86296 -0.00006 0.00000 -0.00070 -0.00059 2.86237 R5 2.05769 -0.00001 0.00000 0.00004 0.00004 2.05773 R6 4.36195 0.00003 0.00000 0.01145 0.01140 4.37335 R7 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R8 2.07551 -0.00002 0.00000 0.00017 0.00017 2.07567 R9 2.07641 -0.00004 0.00000 -0.00005 -0.00005 2.07636 R10 2.86284 -0.00005 0.00000 0.00043 0.00054 2.86338 R11 2.07553 -0.00002 0.00000 0.00000 0.00000 2.07552 R12 2.07643 -0.00004 0.00000 -0.00030 -0.00030 2.07614 R13 2.61391 -0.00014 0.00000 0.00083 0.00075 2.61466 R14 2.05768 -0.00001 0.00000 0.00013 0.00013 2.05781 R15 4.36527 0.00002 0.00000 -0.01751 -0.01754 4.34772 R16 2.05501 -0.00001 0.00000 -0.00040 -0.00040 2.05461 R17 2.62557 0.00007 0.00000 0.00184 0.00193 2.62750 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.04243 -0.00001 0.00000 0.00087 0.00087 2.04330 R20 2.69063 -0.00012 0.00000 -0.00375 -0.00380 2.68683 R21 2.08034 0.00006 0.00000 0.00404 0.00404 2.08438 R22 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R23 2.69042 -0.00011 0.00000 -0.00170 -0.00183 2.68859 R24 2.62596 0.00004 0.00000 -0.00177 -0.00179 2.62417 R25 2.04250 -0.00002 0.00000 0.00025 0.00025 2.04274 A1 2.06873 0.00001 0.00000 0.00076 0.00085 2.06958 A2 2.09681 -0.00003 0.00000 -0.00001 -0.00005 2.09676 A3 2.09072 0.00002 0.00000 0.00024 0.00018 2.09091 A4 2.10369 -0.00002 0.00000 0.00249 0.00244 2.10612 A5 2.07724 0.00002 0.00000 0.00036 0.00025 2.07749 A6 1.70809 0.00006 0.00000 -0.00638 -0.00625 1.70184 A7 2.02415 0.00000 0.00000 -0.00048 -0.00033 2.02382 A8 1.63960 -0.00007 0.00000 -0.00093 -0.00110 1.63850 A9 1.73451 0.00000 0.00000 0.00186 0.00190 1.73641 A10 1.96898 0.00002 0.00000 0.00002 -0.00005 1.96893 A11 1.92356 0.00002 0.00000 -0.00034 -0.00032 1.92324 A12 1.88578 -0.00003 0.00000 0.00064 0.00066 1.88644 A13 1.93700 -0.00001 0.00000 0.00018 0.00022 1.93722 A14 1.90483 0.00000 0.00000 0.00007 0.00006 1.90489 A15 1.83825 0.00001 0.00000 -0.00058 -0.00059 1.83766 A16 1.96898 0.00001 0.00000 0.00001 -0.00005 1.96893 A17 1.93705 -0.00001 0.00000 -0.00030 -0.00026 1.93679 A18 1.90478 0.00000 0.00000 0.00056 0.00055 1.90533 A19 1.92353 0.00002 0.00000 -0.00009 -0.00007 1.92346 A20 1.88590 -0.00002 0.00000 -0.00056 -0.00054 1.88536 A21 1.83814 0.00000 0.00000 0.00041 0.00040 1.83854 A22 2.10408 -0.00002 0.00000 -0.00110 -0.00115 2.10293 A23 2.02425 0.00000 0.00000 -0.00135 -0.00121 2.02303 A24 1.63889 -0.00007 0.00000 0.00532 0.00516 1.64405 A25 2.07734 0.00002 0.00000 -0.00054 -0.00065 2.07668 A26 1.70733 0.00006 0.00000 0.00039 0.00052 1.70784 A27 1.73461 0.00000 0.00000 0.00155 0.00158 1.73618 A28 2.06894 0.00000 0.00000 -0.00109 -0.00100 2.06793 A29 2.09067 0.00002 0.00000 0.00071 0.00066 2.09133 A30 2.09672 -0.00003 0.00000 0.00081 0.00077 2.09749 A31 1.80915 0.00018 0.00000 -0.00646 -0.00591 1.80325 A32 1.86721 0.00000 0.00000 0.00375 0.00375 1.87096 A33 1.54660 -0.00014 0.00000 0.00399 0.00388 1.55048 A34 1.90711 -0.00006 0.00000 -0.00194 -0.00280 1.90431 A35 2.01761 -0.00004 0.00000 0.00268 0.00315 2.02075 A36 2.21781 0.00008 0.00000 -0.00180 -0.00157 2.21624 A37 1.86559 0.00010 0.00000 0.00188 -0.00148 1.86411 A38 1.91551 -0.00001 0.00000 0.00212 0.00277 1.91828 A39 1.91517 0.00006 0.00000 -0.00102 -0.00030 1.91487 A40 1.87945 -0.00010 0.00000 0.00053 -0.00221 1.87724 A41 1.92233 0.00000 0.00000 -0.00066 -0.00071 1.92163 A42 1.91552 -0.00001 0.00000 0.00205 0.00270 1.91822 A43 1.91538 0.00006 0.00000 -0.00300 -0.00228 1.91310 A44 1.86803 0.00000 0.00000 -0.00355 -0.00352 1.86451 A45 1.80922 0.00017 0.00000 -0.00726 -0.00672 1.80249 A46 1.54768 -0.00014 0.00000 -0.00592 -0.00601 1.54167 A47 1.90686 -0.00005 0.00000 0.00049 -0.00047 1.90639 A48 2.21722 0.00009 0.00000 0.00347 0.00368 2.22090 A49 2.01730 -0.00004 0.00000 0.00551 0.00595 2.02325 A50 1.86563 0.00011 0.00000 0.00152 -0.00210 1.86353 D1 -0.58620 0.00000 0.00000 0.00554 0.00554 -0.58066 D2 2.98616 0.00000 0.00000 -0.00053 -0.00059 2.98557 D3 1.14738 -0.00004 0.00000 0.00107 0.00092 1.14830 D4 2.80302 0.00002 0.00000 0.00100 0.00105 2.80407 D5 0.09220 0.00001 0.00000 -0.00507 -0.00508 0.08712 D6 -1.74659 -0.00003 0.00000 -0.00347 -0.00357 -1.75016 D7 0.00026 0.00000 0.00000 -0.00245 -0.00245 -0.00220 D8 -2.89486 0.00002 0.00000 -0.00450 -0.00446 -2.89932 D9 2.89511 -0.00002 0.00000 0.00203 0.00198 2.89709 D10 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D11 0.55590 0.00000 0.00000 -0.01001 -0.01005 0.54586 D12 2.73177 0.00001 0.00000 -0.01003 -0.01003 2.72174 D13 -1.55141 0.00001 0.00000 -0.01054 -0.01054 -1.56195 D14 -3.00396 0.00001 0.00000 -0.00395 -0.00398 -3.00795 D15 -0.82810 0.00002 0.00000 -0.00396 -0.00397 -0.83207 D16 1.17190 0.00002 0.00000 -0.00448 -0.00448 1.16743 D17 -1.21616 -0.00003 0.00000 -0.00241 -0.00247 -1.21864 D18 0.95970 -0.00002 0.00000 -0.00243 -0.00246 0.95725 D19 2.95970 -0.00002 0.00000 -0.00294 -0.00296 2.95674 D20 -0.99232 0.00003 0.00000 -0.00520 -0.00503 -0.99735 D21 1.02228 0.00005 0.00000 -0.00942 -0.01002 1.01226 D22 3.04743 -0.00001 0.00000 -0.00594 -0.00600 3.04144 D23 1.12953 0.00001 0.00000 -0.00390 -0.00378 1.12575 D24 -3.13905 0.00003 0.00000 -0.00812 -0.00877 3.13537 D25 -1.11390 -0.00003 0.00000 -0.00464 -0.00475 -1.11865 D26 -3.10896 0.00000 0.00000 -0.00430 -0.00406 -3.11301 D27 -1.09435 0.00002 0.00000 -0.00852 -0.00905 -1.10340 D28 0.93080 -0.00004 0.00000 -0.00504 -0.00503 0.92577 D29 -0.00119 0.00000 0.00000 0.01071 0.01070 0.00952 D30 2.16733 0.00003 0.00000 0.01036 0.01037 2.17770 D31 -2.09772 0.00003 0.00000 0.01102 0.01104 -2.08668 D32 -2.16969 -0.00003 0.00000 0.01100 0.01099 -2.15871 D33 -0.00118 0.00000 0.00000 0.01065 0.01065 0.00948 D34 2.01696 0.00000 0.00000 0.01131 0.01132 2.02828 D35 2.09522 -0.00002 0.00000 0.01157 0.01154 2.10676 D36 -2.01945 0.00000 0.00000 0.01122 0.01121 -2.00824 D37 -0.00131 0.00000 0.00000 0.01188 0.01188 0.01057 D38 -0.55388 0.00000 0.00000 -0.00825 -0.00822 -0.56210 D39 3.00448 -0.00001 0.00000 -0.00048 -0.00044 3.00404 D40 1.21692 0.00002 0.00000 -0.00472 -0.00465 1.21227 D41 -2.72980 -0.00001 0.00000 -0.00779 -0.00779 -2.73759 D42 0.82856 -0.00001 0.00000 -0.00002 -0.00001 0.82855 D43 -0.95900 0.00002 0.00000 -0.00426 -0.00422 -0.96322 D44 1.55345 -0.00001 0.00000 -0.00792 -0.00792 1.54553 D45 -1.17137 -0.00002 0.00000 -0.00015 -0.00015 -1.17152 D46 -2.95892 0.00001 0.00000 -0.00439 -0.00436 -2.96328 D47 0.58521 0.00000 0.00000 0.00353 0.00354 0.58875 D48 -2.80374 -0.00002 0.00000 0.00558 0.00553 -2.79820 D49 -2.98559 0.00000 0.00000 -0.00467 -0.00461 -2.99020 D50 -0.09136 -0.00001 0.00000 -0.00262 -0.00261 -0.09397 D51 -1.14714 0.00005 0.00000 -0.00276 -0.00262 -1.14976 D52 1.74709 0.00003 0.00000 -0.00072 -0.00063 1.74647 D53 3.13982 -0.00002 0.00000 0.00135 0.00197 -3.14140 D54 -1.12885 -0.00001 0.00000 -0.00220 -0.00231 -1.13116 D55 1.11463 0.00003 0.00000 -0.00185 -0.00172 1.11291 D56 -1.02138 -0.00005 0.00000 0.00137 0.00194 -1.01945 D57 0.99314 -0.00003 0.00000 -0.00218 -0.00235 0.99079 D58 -3.04657 0.00001 0.00000 -0.00183 -0.00176 -3.04833 D59 1.09517 -0.00001 0.00000 0.00131 0.00181 1.09698 D60 3.10969 0.00000 0.00000 -0.00224 -0.00248 3.10722 D61 -0.93001 0.00004 0.00000 -0.00189 -0.00189 -0.93190 D62 1.97734 0.00012 0.00000 0.08092 0.08077 2.05811 D63 -0.00866 0.00006 0.00000 0.08062 0.08054 0.07188 D64 -2.64612 0.00005 0.00000 0.08300 0.08313 -2.56300 D65 -0.00048 0.00000 0.00000 0.00432 0.00431 0.00383 D66 -1.94882 -0.00017 0.00000 0.01426 0.01404 -1.93477 D67 1.77254 -0.00015 0.00000 -0.00493 -0.00496 1.76758 D68 1.94749 0.00018 0.00000 -0.00220 -0.00197 1.94552 D69 -0.00085 0.00001 0.00000 0.00774 0.00776 0.00691 D70 -2.56267 0.00003 0.00000 -0.01145 -0.01125 -2.57392 D71 -1.77165 0.00014 0.00000 -0.00330 -0.00327 -1.77492 D72 2.56320 -0.00003 0.00000 0.00664 0.00646 2.56966 D73 0.00137 -0.00001 0.00000 -0.01255 -0.01254 -0.01117 D74 2.09910 -0.00019 0.00000 -0.13249 -0.13287 1.96623 D75 -2.06940 -0.00016 0.00000 -0.13261 -0.13218 -2.20158 D76 0.01467 -0.00010 0.00000 -0.13649 -0.13639 -0.12172 D77 -0.01517 0.00011 0.00000 0.14108 0.14098 0.12581 D78 -2.09960 0.00019 0.00000 0.13704 0.13742 -1.96218 D79 2.06877 0.00016 0.00000 0.13846 0.13803 2.20680 D80 -1.97686 -0.00013 0.00000 -0.08546 -0.08527 -2.06213 D81 0.00999 -0.00007 0.00000 -0.09286 -0.09273 -0.08274 D82 2.64542 -0.00005 0.00000 -0.07662 -0.07666 2.56875 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302842 0.001800 NO RMS Displacement 0.039762 0.001200 NO Predicted change in Energy=-9.144780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760105 0.706156 1.525494 2 6 0 1.098545 1.368057 0.359477 3 6 0 2.116536 0.779674 -0.595413 4 6 0 2.116988 -0.778235 -0.593079 5 6 0 1.089927 -1.364571 0.354178 6 6 0 0.756727 -0.705135 1.524017 7 1 0 0.289810 1.246794 2.343280 8 1 0 0.962911 2.447156 0.305974 9 1 0 1.956546 1.171645 -1.608943 10 1 0 1.966819 -1.172866 -1.606994 11 1 0 0.953291 -2.443519 0.299346 12 1 0 0.284006 -1.245596 2.340445 13 6 0 -0.709856 -0.690101 -0.910404 14 8 0 -1.802325 -1.150052 -0.183628 15 6 0 -2.554456 -0.005043 0.196883 16 6 0 -0.715127 0.692190 -0.909253 17 1 0 -3.526565 -0.003990 -0.324298 18 1 0 -2.708771 -0.007946 1.281674 19 8 0 -1.803861 1.144752 -0.175631 20 1 0 3.108192 -1.138205 -0.284929 21 1 0 3.110984 1.140706 -0.298755 22 1 0 -0.366708 -1.338574 -1.704679 23 1 0 -0.369438 1.348449 -1.695591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382840 0.000000 3 C 2.518641 1.514700 0.000000 4 C 2.921113 2.559523 1.557912 0.000000 5 C 2.401806 2.732646 2.559968 1.515236 0.000000 6 C 1.411296 2.402315 2.923307 2.517489 1.383619 7 H 1.087309 2.145747 3.491568 4.007684 3.378748 8 H 2.135284 1.088906 2.218974 3.541658 3.814147 9 H 3.387159 2.156252 1.098399 2.204485 3.322237 10 H 3.846994 3.328242 2.204115 1.098320 2.156823 11 H 3.385442 3.814816 3.541569 2.218960 1.088947 12 H 2.167984 3.379184 4.009881 3.490532 2.146840 13 C 3.169214 3.019755 3.201242 2.845964 2.300716 14 O 3.596200 3.879546 4.387582 3.958145 2.949639 15 C 3.641061 3.905925 4.802257 4.800443 3.892888 16 C 2.846839 2.314277 2.850344 3.206710 3.014090 17 H 4.722454 4.872546 5.703702 5.702753 4.860402 18 H 3.549999 4.152046 5.237116 5.234119 4.138935 19 O 3.108073 2.959758 3.959673 4.386936 3.866705 20 H 3.491820 3.276475 2.181294 1.098644 2.129106 21 H 3.007216 2.129523 1.098761 2.181052 3.284418 22 H 3.985555 3.705882 3.447311 2.778198 2.522172 23 H 3.473297 2.525602 2.777403 3.452628 3.700240 6 7 8 9 10 6 C 0.000000 7 H 2.167771 0.000000 8 H 3.385718 2.458567 0.000000 9 H 3.844127 4.289956 2.506222 0.000000 10 H 3.389148 4.926640 4.215666 2.344534 0.000000 11 H 2.135518 4.270396 4.890690 4.209216 2.505181 12 H 1.087252 2.492399 4.270410 4.923221 4.291786 13 C 2.842093 3.916293 3.757673 3.326222 2.807648 14 O 3.108496 4.062901 4.563568 4.642296 4.029011 15 C 3.635292 3.776766 4.289178 4.999474 5.005967 16 C 3.168544 3.449123 2.715234 2.803084 3.340375 17 H 4.717464 4.821322 5.153713 5.752993 5.760976 18 H 3.543230 3.419483 4.523358 5.613580 5.618059 19 O 3.587130 3.277008 3.095679 4.024396 4.651685 20 H 2.998203 4.531995 4.219741 2.900812 1.746937 21 H 3.503163 3.866604 2.585870 1.746504 2.893651 22 H 3.476756 4.847795 4.488025 3.421677 2.341442 23 H 3.981373 4.093583 2.643591 2.334303 3.438455 11 12 13 14 15 11 H 0.000000 12 H 2.459481 0.000000 13 C 2.702596 3.444467 0.000000 14 O 3.082165 3.276103 1.390412 0.000000 15 C 4.273283 3.767054 2.257861 1.421807 0.000000 16 C 3.751933 3.913287 1.382301 2.258846 2.256724 17 H 5.139002 4.812784 2.957722 2.075151 1.103008 18 H 4.506405 3.407270 3.044044 2.067163 1.095716 19 O 4.550075 4.050135 2.259076 2.294819 1.422739 20 H 2.586275 3.857479 3.894804 4.911575 5.794978 21 H 4.226113 4.544405 4.280745 5.422308 5.801345 22 H 2.641859 4.098183 1.081269 2.100031 3.190687 23 H 4.484240 4.842070 2.210902 3.252953 3.191817 16 17 18 19 20 16 C 0.000000 17 H 2.954830 0.000000 18 H 3.043841 1.802206 0.000000 19 O 1.388652 2.075914 2.066716 0.000000 20 H 4.284611 6.731121 6.129338 5.417758 0.000000 21 H 3.900384 6.735579 6.138950 4.916388 2.278955 22 H 2.208642 3.697467 4.021708 3.251200 3.759091 23 H 1.080974 3.698240 4.021988 2.099842 4.501925 21 22 23 21 H 0.000000 22 H 4.496420 0.000000 23 H 3.756014 2.687040 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814109 0.712643 1.467385 2 6 0 1.107225 1.367423 0.285187 3 6 0 2.084987 0.771418 -0.706315 4 6 0 2.082059 -0.786453 -0.695465 5 6 0 1.092310 -1.365163 0.295208 6 6 0 0.807529 -0.698624 1.473777 7 1 0 0.378029 1.258827 2.300306 8 1 0 0.971971 2.446548 0.231224 9 1 0 1.885554 1.158314 -1.714789 10 1 0 1.890670 -1.186170 -1.700404 11 1 0 0.951190 -2.444054 0.251784 12 1 0 0.366559 -1.233521 2.311362 13 6 0 -0.754993 -0.693114 -0.900247 14 8 0 -1.818613 -1.146470 -0.127960 15 6 0 -2.552406 0.002409 0.275972 16 6 0 -0.757132 0.689172 -0.906461 17 1 0 -3.544534 0.003033 -0.206013 18 1 0 -2.663317 0.005726 1.366055 19 8 0 -1.814713 1.148341 -0.132483 20 1 0 3.083964 -1.147182 -0.425132 21 1 0 3.091283 1.131609 -0.451546 22 1 0 -0.445261 -1.346694 -1.704014 23 1 0 -0.441635 1.340338 -1.709547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400475 0.9974724 0.9283701 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 648.5634935775 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002531 -0.000525 0.000972 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490422677 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130667 0.000144522 -0.000008501 2 6 -0.000112453 0.000103412 -0.000000477 3 6 -0.000098930 -0.000091848 -0.000060941 4 6 -0.000316487 0.000057368 -0.000077447 5 6 0.000147000 -0.000000855 0.000280060 6 6 0.000084030 -0.000225149 -0.000261357 7 1 -0.000117662 -0.000001327 -0.000057861 8 1 0.000015411 -0.000000683 0.000019646 9 1 -0.000010346 -0.000023354 0.000010356 10 1 -0.000005294 0.000020744 0.000000710 11 1 -0.000086590 0.000024141 -0.000044353 12 1 -0.000153200 0.000007624 -0.000067086 13 6 -0.000231644 -0.000059154 -0.000763063 14 8 0.000075485 -0.000526766 0.000802602 15 6 -0.000051372 0.000131759 0.000173292 16 6 0.000483493 0.000045790 -0.000425720 17 1 0.000224439 0.000022974 -0.000315575 18 1 0.000090385 -0.000019420 -0.000220812 19 8 -0.000448490 0.000417345 0.000782870 20 1 0.000005740 -0.000021336 0.000038010 21 1 -0.000018057 0.000024843 0.000029940 22 1 0.000247359 0.000000681 0.000136364 23 1 0.000146518 -0.000031310 0.000029343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802602 RMS 0.000235068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593123 RMS 0.000111957 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 --- -0.03892 -0.00018 0.00031 0.00194 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05191 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09507 0.10037 0.10656 0.10964 0.11804 Eigenvalues --- 0.11872 0.12666 0.14567 0.18627 0.18991 Eigenvalues --- 0.23389 0.25508 0.25892 0.25958 0.28657 Eigenvalues --- 0.29606 0.29901 0.30413 0.31510 0.31904 Eigenvalues --- 0.32026 0.32720 0.33946 0.35267 0.35275 Eigenvalues --- 0.35973 0.36064 0.37398 0.38794 0.39100 Eigenvalues --- 0.41527 0.41659 0.43834 Eigenvectors required to have negative eigenvalues: R15 R6 D70 D72 D64 1 0.56185 0.56153 -0.17488 0.17478 -0.15269 D82 R18 D1 D47 D11 1 0.15214 -0.12435 0.11769 -0.11760 -0.11201 RFO step: Lambda0=2.657471618D-09 Lambda=-5.32735128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06122326 RMS(Int)= 0.02602941 Iteration 2 RMS(Cart)= 0.03494910 RMS(Int)= 0.00355025 Iteration 3 RMS(Cart)= 0.00170919 RMS(Int)= 0.00320258 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00320258 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00320258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 -0.00006 0.00000 0.00424 0.00389 2.61708 R2 2.66696 0.00019 0.00000 -0.00040 -0.00109 2.66587 R3 2.05472 0.00001 0.00000 -0.00117 -0.00117 2.05355 R4 2.86237 -0.00006 0.00000 0.00278 0.00352 2.86589 R5 2.05773 0.00000 0.00000 0.00047 0.00047 2.05820 R6 4.37335 -0.00028 0.00000 -0.10431 -0.10453 4.26882 R7 2.94403 0.00001 0.00000 -0.00046 0.00137 2.94540 R8 2.07567 -0.00002 0.00000 -0.00012 -0.00012 2.07555 R9 2.07636 0.00000 0.00000 -0.00074 -0.00074 2.07561 R10 2.86338 -0.00014 0.00000 -0.00420 -0.00353 2.85985 R11 2.07552 -0.00001 0.00000 0.00045 0.00045 2.07597 R12 2.07614 0.00002 0.00000 0.00096 0.00096 2.07710 R13 2.61466 -0.00024 0.00000 -0.00643 -0.00674 2.60792 R14 2.05781 -0.00001 0.00000 -0.00022 -0.00022 2.05759 R15 4.34772 -0.00028 0.00000 0.06686 0.06640 4.41413 R16 2.05461 0.00001 0.00000 -0.00036 -0.00036 2.05424 R17 2.62750 0.00029 0.00000 -0.00508 -0.00560 2.62190 R18 2.61217 0.00021 0.00000 0.00164 0.00130 2.61347 R19 2.04330 -0.00002 0.00000 -0.00076 -0.00076 2.04255 R20 2.68683 0.00016 0.00000 0.00222 0.00094 2.68776 R21 2.08438 -0.00005 0.00000 0.00856 0.00856 2.09294 R22 2.07060 -0.00023 0.00000 -0.00660 -0.00660 2.06401 R23 2.68859 -0.00002 0.00000 -0.01123 -0.01124 2.67734 R24 2.62417 0.00059 0.00000 0.01811 0.01917 2.64334 R25 2.04274 0.00001 0.00000 0.00308 0.00308 2.04582 A1 2.06958 -0.00001 0.00000 -0.00541 -0.00495 2.06463 A2 2.09676 -0.00002 0.00000 0.00184 0.00159 2.09835 A3 2.09091 0.00003 0.00000 0.00099 0.00065 2.09156 A4 2.10612 -0.00003 0.00000 -0.00570 -0.00637 2.09975 A5 2.07749 0.00001 0.00000 -0.00382 -0.00446 2.07302 A6 1.70184 -0.00004 0.00000 0.00884 0.00958 1.71143 A7 2.02382 0.00004 0.00000 -0.00365 -0.00291 2.02091 A8 1.63850 -0.00005 0.00000 0.02099 0.02008 1.65857 A9 1.73641 0.00003 0.00000 0.00219 0.00241 1.73882 A10 1.96893 0.00001 0.00000 -0.00039 -0.00076 1.96817 A11 1.92324 0.00000 0.00000 -0.00135 -0.00122 1.92202 A12 1.88644 -0.00003 0.00000 -0.00148 -0.00139 1.88505 A13 1.93722 0.00000 0.00000 -0.00145 -0.00122 1.93600 A14 1.90489 0.00001 0.00000 0.00245 0.00243 1.90732 A15 1.83766 0.00001 0.00000 0.00248 0.00242 1.84008 A16 1.96893 0.00006 0.00000 0.00028 -0.00019 1.96874 A17 1.93679 -0.00002 0.00000 0.00107 0.00133 1.93813 A18 1.90533 -0.00002 0.00000 -0.00110 -0.00108 1.90426 A19 1.92346 0.00000 0.00000 -0.00066 -0.00053 1.92293 A20 1.88536 -0.00005 0.00000 0.00271 0.00287 1.88823 A21 1.83854 0.00002 0.00000 -0.00246 -0.00253 1.83601 A22 2.10293 0.00001 0.00000 0.01177 0.01099 2.11392 A23 2.02303 0.00003 0.00000 0.00324 0.00399 2.02702 A24 1.64405 -0.00005 0.00000 -0.00998 -0.01093 1.63312 A25 2.07668 0.00001 0.00000 0.00247 0.00156 2.07824 A26 1.70784 -0.00003 0.00000 -0.02957 -0.02881 1.67903 A27 1.73618 -0.00003 0.00000 -0.00082 -0.00053 1.73566 A28 2.06793 0.00005 0.00000 0.00525 0.00579 2.07372 A29 2.09133 -0.00001 0.00000 -0.00192 -0.00228 2.08905 A30 2.09749 -0.00004 0.00000 -0.00203 -0.00229 2.09520 A31 1.80325 -0.00024 0.00000 -0.03330 -0.02993 1.77332 A32 1.87096 -0.00001 0.00000 -0.02127 -0.02092 1.85004 A33 1.55048 -0.00004 0.00000 -0.03097 -0.03084 1.51964 A34 1.90431 0.00009 0.00000 0.00326 -0.00380 1.90052 A35 2.02075 0.00005 0.00000 0.02553 0.02732 2.04808 A36 2.21624 0.00001 0.00000 0.01982 0.01982 2.23606 A37 1.86411 -0.00025 0.00000 -0.01929 -0.04226 1.82185 A38 1.91828 -0.00017 0.00000 0.00489 0.00872 1.92700 A39 1.91487 -0.00015 0.00000 -0.01187 -0.00692 1.90795 A40 1.87724 0.00042 0.00000 -0.00680 -0.02454 1.85270 A41 1.92163 0.00023 0.00000 0.00724 0.00697 1.92860 A42 1.91822 -0.00018 0.00000 0.00512 0.00885 1.92707 A43 1.91310 -0.00014 0.00000 0.00104 0.00596 1.91906 A44 1.86451 0.00002 0.00000 0.02315 0.02305 1.88756 A45 1.80249 -0.00014 0.00000 -0.02213 -0.01801 1.78449 A46 1.54167 0.00000 0.00000 0.02666 0.02640 1.56807 A47 1.90639 0.00002 0.00000 -0.01275 -0.01800 1.88839 A48 2.22090 -0.00003 0.00000 -0.01209 -0.01154 2.20937 A49 2.02325 0.00007 0.00000 0.00822 0.01085 2.03410 A50 1.86353 -0.00029 0.00000 -0.01495 -0.03472 1.82881 D1 -0.58066 0.00007 0.00000 -0.02087 -0.02085 -0.60151 D2 2.98557 -0.00001 0.00000 0.01509 0.01475 3.00032 D3 1.14830 -0.00001 0.00000 0.00819 0.00737 1.15567 D4 2.80407 0.00013 0.00000 -0.00909 -0.00879 2.79529 D5 0.08712 0.00005 0.00000 0.02687 0.02681 0.11392 D6 -1.75016 0.00004 0.00000 0.01997 0.01943 -1.73073 D7 -0.00220 0.00003 0.00000 0.01963 0.01962 0.01742 D8 -2.89932 0.00006 0.00000 0.01400 0.01428 -2.88503 D9 2.89709 -0.00003 0.00000 0.00801 0.00774 2.90483 D10 -0.00003 0.00001 0.00000 0.00238 0.00241 0.00238 D11 0.54586 -0.00007 0.00000 0.03545 0.03527 0.58113 D12 2.72174 -0.00007 0.00000 0.03222 0.03218 2.75392 D13 -1.56195 -0.00007 0.00000 0.03364 0.03365 -1.52831 D14 -3.00795 0.00000 0.00000 0.00053 0.00036 -3.00758 D15 -0.83207 0.00001 0.00000 -0.00269 -0.00273 -0.83480 D16 1.16743 0.00000 0.00000 -0.00128 -0.00126 1.16617 D17 -1.21864 0.00001 0.00000 0.01313 0.01287 -1.20577 D18 0.95725 0.00002 0.00000 0.00991 0.00978 0.96702 D19 2.95674 0.00002 0.00000 0.01132 0.01125 2.96798 D20 -0.99735 0.00001 0.00000 0.01074 0.01192 -0.98543 D21 1.01226 -0.00002 0.00000 -0.00407 -0.00728 1.00498 D22 3.04144 0.00004 0.00000 0.00918 0.00864 3.05008 D23 1.12575 -0.00003 0.00000 0.01046 0.01125 1.13701 D24 3.13537 -0.00007 0.00000 -0.00434 -0.00794 3.12742 D25 -1.11865 -0.00001 0.00000 0.00891 0.00798 -1.11067 D26 -3.11301 0.00000 0.00000 0.01174 0.01328 -3.09973 D27 -1.10340 -0.00003 0.00000 -0.00307 -0.00592 -1.10932 D28 0.92577 0.00003 0.00000 0.01018 0.01001 0.93578 D29 0.00952 -0.00002 0.00000 -0.04452 -0.04447 -0.03496 D30 2.17770 0.00002 0.00000 -0.04435 -0.04429 2.13341 D31 -2.08668 0.00002 0.00000 -0.04737 -0.04723 -2.13391 D32 -2.15871 -0.00003 0.00000 -0.04133 -0.04136 -2.20006 D33 0.00948 0.00001 0.00000 -0.04116 -0.04117 -0.03169 D34 2.02828 0.00001 0.00000 -0.04418 -0.04411 1.98417 D35 2.10676 -0.00004 0.00000 -0.04496 -0.04504 2.06172 D36 -2.00824 -0.00001 0.00000 -0.04479 -0.04486 -2.05310 D37 0.01057 0.00000 0.00000 -0.04781 -0.04780 -0.03723 D38 -0.56210 0.00009 0.00000 0.04465 0.04490 -0.51720 D39 3.00404 -0.00003 0.00000 0.00055 0.00066 3.00470 D40 1.21227 0.00003 0.00000 0.00601 0.00617 1.21844 D41 -2.73759 0.00007 0.00000 0.04354 0.04370 -2.69389 D42 0.82855 -0.00005 0.00000 -0.00057 -0.00055 0.82800 D43 -0.96322 0.00000 0.00000 0.00490 0.00497 -0.95825 D44 1.54553 0.00007 0.00000 0.04530 0.04539 1.59092 D45 -1.17152 -0.00005 0.00000 0.00120 0.00115 -1.17037 D46 -2.96328 0.00001 0.00000 0.00666 0.00666 -2.95662 D47 0.58875 -0.00011 0.00000 -0.03063 -0.03074 0.55802 D48 -2.79820 -0.00014 0.00000 -0.02497 -0.02538 -2.82358 D49 -2.99020 0.00002 0.00000 0.01508 0.01544 -2.97476 D50 -0.09397 -0.00001 0.00000 0.02075 0.02080 -0.07317 D51 -1.14976 -0.00003 0.00000 -0.00329 -0.00225 -1.15201 D52 1.74647 -0.00007 0.00000 0.00238 0.00311 1.74958 D53 -3.14140 0.00002 0.00000 0.03494 0.03892 -3.10247 D54 -1.13116 0.00001 0.00000 0.01484 0.01398 -1.11718 D55 1.11291 0.00000 0.00000 0.01959 0.02008 1.13299 D56 -1.01945 0.00001 0.00000 0.03987 0.04359 -0.97585 D57 0.99079 0.00000 0.00000 0.01977 0.01865 1.00944 D58 -3.04833 0.00000 0.00000 0.02452 0.02475 -3.02358 D59 1.09698 0.00000 0.00000 0.03399 0.03734 1.13432 D60 3.10722 -0.00001 0.00000 0.01389 0.01240 3.11962 D61 -0.93190 -0.00001 0.00000 0.01864 0.01850 -0.91340 D62 2.05811 0.00005 0.00000 0.21027 0.20708 2.26519 D63 0.07188 0.00013 0.00000 0.24917 0.24601 0.31789 D64 -2.56300 -0.00010 0.00000 0.16511 0.16324 -2.39976 D65 0.00383 0.00001 0.00000 -0.01773 -0.01773 -0.01390 D66 -1.93477 0.00015 0.00000 0.00231 0.00031 -1.93446 D67 1.76758 0.00002 0.00000 0.03169 0.03143 1.79901 D68 1.94552 -0.00023 0.00000 -0.06519 -0.06364 1.88187 D69 0.00691 -0.00008 0.00000 -0.04516 -0.04559 -0.03868 D70 -2.57392 -0.00022 0.00000 -0.01577 -0.01448 -2.58840 D71 -1.77492 0.00006 0.00000 0.03209 0.03221 -1.74271 D72 2.56966 0.00020 0.00000 0.05212 0.05025 2.61992 D73 -0.01117 0.00007 0.00000 0.08151 0.08137 0.07020 D74 1.96623 -0.00025 0.00000 -0.35125 -0.35348 1.61274 D75 -2.20158 -0.00017 0.00000 -0.34674 -0.34371 -2.54529 D76 -0.12172 -0.00017 0.00000 -0.35616 -0.35439 -0.47611 D77 0.12581 0.00012 0.00000 0.32944 0.32789 0.45370 D78 -1.96218 0.00018 0.00000 0.32467 0.32706 -1.63511 D79 2.20680 0.00011 0.00000 0.31179 0.30873 2.51553 D80 -2.06213 0.00003 0.00000 -0.18848 -0.18619 -2.24832 D81 -0.08274 -0.00001 0.00000 -0.17808 -0.17578 -0.25852 D82 2.56875 0.00008 0.00000 -0.21009 -0.21017 2.35858 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.626139 0.001800 NO RMS Displacement 0.092469 0.001200 NO Predicted change in Energy=-5.259950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809550 0.697050 1.537962 2 6 0 1.097201 1.357086 0.354934 3 6 0 2.109004 0.780576 -0.616590 4 6 0 2.115104 -0.778016 -0.626936 5 6 0 1.144619 -1.374903 0.369140 6 6 0 0.824785 -0.713585 1.537432 7 1 0 0.353210 1.232516 2.366168 8 1 0 0.958401 2.436407 0.309599 9 1 0 1.933975 1.178858 -1.625094 10 1 0 1.911327 -1.166662 -1.634039 11 1 0 1.006528 -2.453681 0.316968 12 1 0 0.377324 -1.257251 2.365625 13 6 0 -0.737385 -0.688965 -0.832428 14 8 0 -1.767044 -1.122762 -0.009851 15 6 0 -2.605725 0.016517 0.137126 16 6 0 -0.710989 0.693757 -0.825472 17 1 0 -3.403279 0.010699 -0.631321 18 1 0 -3.040110 0.018528 1.139255 19 8 0 -1.767795 1.146825 -0.028902 20 1 0 3.124485 -1.135492 -0.378951 21 1 0 3.103763 1.145252 -0.326975 22 1 0 -0.412412 -1.358540 -1.616225 23 1 0 -0.410257 1.337533 -1.642258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384899 0.000000 3 C 2.517469 1.516564 0.000000 4 C 2.926956 2.561026 1.558639 0.000000 5 C 2.402375 2.732438 2.558866 1.513368 0.000000 6 C 1.410717 2.400040 2.919169 2.520627 1.380051 7 H 1.086691 2.148046 3.490546 4.013126 3.378326 8 H 2.134572 1.089153 2.218894 3.542256 3.816321 9 H 3.391370 2.156958 1.098336 2.204197 3.334928 10 H 3.840433 3.314833 2.205904 1.098557 2.154979 11 H 3.384780 3.812035 3.542231 2.219853 1.088831 12 H 2.165903 3.375775 4.005629 3.493560 2.142087 13 C 3.151634 2.993637 3.210618 2.861267 2.335855 14 O 3.513727 3.806129 4.360571 3.945974 2.947030 15 C 3.753608 3.944139 4.835343 4.847814 4.006864 16 C 2.810315 2.258964 2.829051 3.192543 3.024852 17 H 4.787985 4.799977 5.565805 5.574463 4.858414 18 H 3.929280 4.418624 5.493367 5.507280 4.477352 19 O 3.049602 2.898231 3.938157 4.374878 3.872945 20 H 3.520183 3.295666 2.181511 1.099152 2.129983 21 H 2.990365 2.129827 1.098367 2.183205 3.267109 22 H 3.958225 3.679542 3.454364 2.775615 2.523151 23 H 3.465826 2.502317 2.776486 3.447300 3.717617 6 7 8 9 10 6 C 0.000000 7 H 2.167140 0.000000 8 H 3.383472 2.458676 0.000000 9 H 3.848793 4.293235 2.505237 0.000000 10 H 3.382910 4.917870 4.203321 2.345646 0.000000 11 H 2.133190 4.267798 4.890331 4.222215 2.506294 12 H 1.087059 2.489884 4.267084 4.927842 4.284704 13 C 2.838525 3.887481 3.734685 3.354586 2.808283 14 O 3.046160 3.960843 4.494195 4.648011 4.021235 15 C 3.776547 3.899049 4.311451 5.006529 4.994066 16 C 3.150005 3.407249 2.666848 2.805450 3.315340 17 H 4.806725 4.958728 5.078744 5.553239 5.535040 18 H 3.953726 3.807059 4.745794 5.807711 5.797634 19 O 3.554715 3.200370 3.034756 4.031371 4.632993 20 H 3.023103 4.563234 4.233732 2.885550 1.745843 21 H 3.482101 3.850477 2.583580 1.747754 2.911231 22 H 3.448505 4.812402 4.470968 3.456009 2.331716 23 H 3.980308 4.081837 2.624975 2.349659 3.414794 11 12 13 14 15 11 H 0.000000 12 H 2.454453 0.000000 13 C 2.734331 3.434105 0.000000 14 O 3.093680 3.203012 1.387448 0.000000 15 C 4.379793 3.935388 2.220008 1.422303 0.000000 16 C 3.763163 3.895376 1.382991 2.253937 2.230532 17 H 5.139924 4.988221 2.763506 2.085240 1.107536 18 H 4.812821 3.848435 3.112976 2.060020 1.092225 19 O 4.558523 4.014334 2.253336 2.269668 1.416789 20 H 2.589917 3.885153 3.913958 4.905451 5.867603 21 H 4.214899 4.522785 4.286520 5.382306 5.838466 22 H 2.636278 4.060675 1.080868 2.114488 3.126603 23 H 4.496571 4.839041 2.206702 3.249412 3.119515 16 17 18 19 20 16 C 0.000000 17 H 2.784365 0.000000 18 H 3.121040 1.807454 0.000000 19 O 1.398797 2.080505 2.063112 0.000000 20 H 4.272750 6.632432 6.452824 5.409797 0.000000 21 H 3.873587 6.612218 6.416113 4.880668 2.281430 22 H 2.219541 3.433677 4.048923 3.260907 3.753697 23 H 1.082602 3.426465 4.048792 2.117119 4.495131 21 22 23 21 H 0.000000 22 H 4.504956 0.000000 23 H 3.757031 2.696200 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818231 0.671994 1.478791 2 6 0 1.071916 1.360169 0.304055 3 6 0 2.066755 0.815216 -0.702568 4 6 0 2.088186 -0.742649 -0.746759 5 6 0 1.146940 -1.370852 0.258079 6 6 0 0.847542 -0.738070 1.447402 7 1 0 0.375783 1.184804 2.328592 8 1 0 0.921331 2.438698 0.285257 9 1 0 1.864547 1.233125 -1.697960 10 1 0 1.865133 -1.111774 -1.757115 11 1 0 1.018467 -2.449655 0.185754 12 1 0 0.424752 -1.303991 2.273646 13 6 0 -0.769030 -0.679133 -0.885074 14 8 0 -1.775061 -1.141202 -0.048769 15 6 0 -2.621471 -0.014184 0.141932 16 6 0 -0.756296 0.703324 -0.848816 17 1 0 -3.436435 -0.011921 -0.608044 18 1 0 -3.032629 -0.038167 1.153530 19 8 0 -1.798926 1.128141 -0.018704 20 1 0 3.106539 -1.094746 -0.529683 21 1 0 3.064235 1.184021 -0.427928 22 1 0 -0.455545 -1.328343 -1.690388 23 1 0 -0.480926 1.367545 -1.658142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9674152 0.9965978 0.9245533 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 649.5079582747 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.013241 -0.000673 -0.005339 Ang= -1.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490056884 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000006812 0.000310964 -0.000541273 2 6 0.000646444 -0.000093935 0.000572471 3 6 -0.000855286 -0.000296654 -0.000052174 4 6 0.000543756 0.000494065 -0.000010017 5 6 -0.000842354 -0.000563806 -0.001161779 6 6 0.000323765 0.000190288 0.001272984 7 1 -0.000233587 -0.000026230 -0.000056927 8 1 -0.000229385 -0.000084872 -0.000247448 9 1 0.000032106 -0.000101492 0.000045569 10 1 -0.000093297 0.000117152 0.000109389 11 1 0.000445003 -0.000069834 0.000117885 12 1 -0.000024875 -0.000000609 -0.000015186 13 6 0.005152632 -0.001442968 0.000203497 14 8 -0.006279699 -0.001265395 -0.001157967 15 6 0.001433977 -0.001048432 0.002575129 16 6 -0.000814971 0.001622625 -0.001419311 17 1 0.001975715 -0.000334350 0.000116517 18 1 0.000633473 0.000425351 0.000496863 19 8 -0.001688616 0.001954318 -0.000865622 20 1 -0.000166434 -0.000006921 0.000019814 21 1 -0.000013309 -0.000033884 0.000133579 22 1 -0.000275240 0.000109829 -0.000377162 23 1 0.000323368 0.000144788 0.000241170 ------------------------------------------------------------------- Cartesian Forces: Max 0.006279699 RMS 0.001239315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003345959 RMS 0.000537262 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00030 0.00159 0.00271 0.00423 Eigenvalues --- 0.01343 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02371 0.02528 0.02832 0.03216 0.03493 Eigenvalues --- 0.03607 0.04079 0.04362 0.04639 0.05186 Eigenvalues --- 0.05188 0.05470 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09378 Eigenvalues --- 0.09510 0.09993 0.10656 0.10956 0.11801 Eigenvalues --- 0.11869 0.12561 0.14557 0.18552 0.18960 Eigenvalues --- 0.22753 0.25292 0.25516 0.25888 0.28507 Eigenvalues --- 0.28656 0.29880 0.30408 0.31506 0.31806 Eigenvalues --- 0.31907 0.32727 0.33949 0.35262 0.35272 Eigenvalues --- 0.35972 0.36063 0.36968 0.38792 0.39047 Eigenvalues --- 0.41447 0.41518 0.43829 Eigenvectors required to have negative eigenvalues: R6 R15 D72 D70 D82 1 -0.56405 -0.55955 -0.17565 0.17413 -0.15688 D64 R18 D1 D47 D71 1 0.15358 0.12362 -0.11776 0.11770 -0.11236 RFO step: Lambda0=9.123015773D-06 Lambda=-1.34613055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04882498 RMS(Int)= 0.00280678 Iteration 2 RMS(Cart)= 0.00341703 RMS(Int)= 0.00091980 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00091980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61708 -0.00018 0.00000 -0.00393 -0.00406 2.61302 R2 2.66587 0.00042 0.00000 0.00214 0.00190 2.66777 R3 2.05355 0.00004 0.00000 0.00075 0.00075 2.05430 R4 2.86589 -0.00037 0.00000 -0.00397 -0.00373 2.86216 R5 2.05820 -0.00004 0.00000 -0.00050 -0.00050 2.05770 R6 4.26882 -0.00031 0.00000 0.07538 0.07535 4.34417 R7 2.94540 -0.00019 0.00000 -0.00274 -0.00219 2.94321 R8 2.07555 -0.00008 0.00000 -0.00025 -0.00025 2.07530 R9 2.07561 0.00001 0.00000 0.00074 0.00074 2.07635 R10 2.85985 0.00010 0.00000 0.00210 0.00228 2.86213 R11 2.07597 -0.00013 0.00000 -0.00033 -0.00033 2.07565 R12 2.07710 -0.00015 0.00000 -0.00086 -0.00086 2.07624 R13 2.60792 0.00107 0.00000 0.00528 0.00519 2.61311 R14 2.05759 0.00001 0.00000 0.00017 0.00017 2.05777 R15 4.41413 -0.00024 0.00000 -0.05351 -0.05366 4.36047 R16 2.05424 0.00000 0.00000 0.00005 0.00005 2.05430 R17 2.62190 0.00335 0.00000 0.01266 0.01239 2.63428 R18 2.61347 0.00188 0.00000 0.00122 0.00115 2.61463 R19 2.04255 0.00012 0.00000 0.00077 0.00077 2.04331 R20 2.68776 -0.00114 0.00000 -0.00367 -0.00414 2.68363 R21 2.09294 -0.00150 0.00000 -0.00656 -0.00656 2.08638 R22 2.06401 0.00020 0.00000 0.00299 0.00299 2.06700 R23 2.67734 0.00036 0.00000 0.00875 0.00882 2.68617 R24 2.64334 0.00077 0.00000 -0.01054 -0.01011 2.63323 R25 2.04582 -0.00001 0.00000 -0.00216 -0.00216 2.04366 A1 2.06463 0.00024 0.00000 0.00388 0.00402 2.06865 A2 2.09835 -0.00010 0.00000 -0.00124 -0.00131 2.09704 A3 2.09156 -0.00012 0.00000 -0.00139 -0.00148 2.09008 A4 2.09975 -0.00011 0.00000 0.00431 0.00404 2.10379 A5 2.07302 0.00008 0.00000 0.00448 0.00422 2.07725 A6 1.71143 0.00020 0.00000 -0.01048 -0.01024 1.70119 A7 2.02091 0.00010 0.00000 0.00277 0.00292 2.02383 A8 1.65857 -0.00011 0.00000 -0.01115 -0.01140 1.64718 A9 1.73882 -0.00025 0.00000 -0.00427 -0.00421 1.73461 A10 1.96817 0.00039 0.00000 0.00146 0.00141 1.96958 A11 1.92202 -0.00004 0.00000 0.00188 0.00189 1.92391 A12 1.88505 -0.00019 0.00000 -0.00080 -0.00078 1.88427 A13 1.93600 -0.00014 0.00000 0.00038 0.00043 1.93643 A14 1.90732 -0.00015 0.00000 -0.00197 -0.00199 1.90533 A15 1.84008 0.00010 0.00000 -0.00123 -0.00123 1.83885 A16 1.96874 0.00005 0.00000 0.00063 0.00052 1.96925 A17 1.93813 -0.00002 0.00000 -0.00129 -0.00123 1.93690 A18 1.90426 0.00001 0.00000 0.00138 0.00139 1.90564 A19 1.92293 -0.00003 0.00000 -0.00105 -0.00102 1.92192 A20 1.88823 -0.00006 0.00000 -0.00127 -0.00124 1.88699 A21 1.83601 0.00005 0.00000 0.00171 0.00169 1.83770 A22 2.11392 -0.00031 0.00000 -0.00565 -0.00589 2.10802 A23 2.02702 0.00014 0.00000 -0.00405 -0.00385 2.02317 A24 1.63312 -0.00011 0.00000 0.00600 0.00572 1.63885 A25 2.07824 0.00012 0.00000 -0.00022 -0.00056 2.07768 A26 1.67903 0.00010 0.00000 0.01771 0.01793 1.69696 A27 1.73566 0.00015 0.00000 0.00188 0.00197 1.73763 A28 2.07372 -0.00022 0.00000 -0.00445 -0.00428 2.06944 A29 2.08905 0.00012 0.00000 0.00139 0.00126 2.09031 A30 2.09520 0.00008 0.00000 0.00106 0.00097 2.09617 A31 1.77332 0.00056 0.00000 0.01692 0.01770 1.79102 A32 1.85004 0.00003 0.00000 0.01672 0.01686 1.86691 A33 1.51964 0.00035 0.00000 0.02257 0.02270 1.54234 A34 1.90052 -0.00043 0.00000 0.00280 0.00056 1.90107 A35 2.04808 0.00027 0.00000 -0.01711 -0.01677 2.03131 A36 2.23606 -0.00024 0.00000 -0.01317 -0.01347 2.22259 A37 1.82185 -0.00068 0.00000 0.03446 0.02755 1.84940 A38 1.92700 -0.00157 0.00000 -0.01387 -0.01265 1.91435 A39 1.90795 0.00004 0.00000 0.00605 0.00734 1.91529 A40 1.85270 0.00215 0.00000 0.02581 0.02081 1.87351 A41 1.92860 0.00106 0.00000 0.00288 0.00276 1.93136 A42 1.92707 -0.00124 0.00000 -0.01228 -0.01112 1.91595 A43 1.91906 -0.00042 0.00000 -0.00778 -0.00657 1.91249 A44 1.88756 -0.00023 0.00000 -0.01805 -0.01812 1.86944 A45 1.78449 -0.00025 0.00000 -0.00127 0.00007 1.78456 A46 1.56807 0.00015 0.00000 -0.01998 -0.02001 1.54805 A47 1.88839 0.00030 0.00000 0.01559 0.01397 1.90236 A48 2.20937 -0.00010 0.00000 0.01065 0.01056 2.21993 A49 2.03410 -0.00003 0.00000 -0.00337 -0.00299 2.03111 A50 1.82881 -0.00053 0.00000 0.02494 0.01954 1.84835 D1 -0.60151 0.00022 0.00000 0.01755 0.01757 -0.58393 D2 3.00032 0.00004 0.00000 -0.01117 -0.01127 2.98905 D3 1.15567 0.00019 0.00000 -0.00109 -0.00130 1.15436 D4 2.79529 0.00016 0.00000 0.01228 0.01238 2.80766 D5 0.11392 -0.00001 0.00000 -0.01643 -0.01646 0.09746 D6 -1.73073 0.00013 0.00000 -0.00635 -0.00650 -1.73722 D7 0.01742 -0.00016 0.00000 -0.01870 -0.01869 -0.00127 D8 -2.88503 -0.00008 0.00000 -0.00954 -0.00946 -2.89449 D9 2.90483 -0.00010 0.00000 -0.01343 -0.01350 2.89133 D10 0.00238 -0.00002 0.00000 -0.00428 -0.00426 -0.00188 D11 0.58113 -0.00009 0.00000 -0.01750 -0.01755 0.56358 D12 2.75392 -0.00001 0.00000 -0.01450 -0.01450 2.73941 D13 -1.52831 -0.00001 0.00000 -0.01541 -0.01540 -1.54371 D14 -3.00758 0.00008 0.00000 0.01082 0.01077 -2.99682 D15 -0.83480 0.00016 0.00000 0.01382 0.01381 -0.82098 D16 1.16617 0.00016 0.00000 0.01291 0.01291 1.17908 D17 -1.20577 -0.00023 0.00000 0.00080 0.00071 -1.20506 D18 0.96702 -0.00015 0.00000 0.00380 0.00375 0.97077 D19 2.96798 -0.00016 0.00000 0.00289 0.00285 2.97083 D20 -0.98543 -0.00004 0.00000 -0.00711 -0.00675 -0.99219 D21 1.00498 0.00009 0.00000 0.00285 0.00197 1.00695 D22 3.05008 0.00006 0.00000 -0.00560 -0.00584 3.04424 D23 1.13701 -0.00015 0.00000 -0.00713 -0.00685 1.13015 D24 3.12742 -0.00001 0.00000 0.00283 0.00187 3.12929 D25 -1.11067 -0.00004 0.00000 -0.00562 -0.00594 -1.11661 D26 -3.09973 -0.00011 0.00000 -0.00769 -0.00723 -3.10696 D27 -1.10932 0.00002 0.00000 0.00226 0.00149 -1.10783 D28 0.93578 -0.00001 0.00000 -0.00619 -0.00632 0.92946 D29 -0.03496 0.00008 0.00000 0.01767 0.01767 -0.01729 D30 2.13341 0.00006 0.00000 0.01576 0.01577 2.14918 D31 -2.13391 0.00011 0.00000 0.01791 0.01794 -2.11597 D32 -2.20006 -0.00006 0.00000 0.01381 0.01379 -2.18627 D33 -0.03169 -0.00008 0.00000 0.01190 0.01189 -0.01980 D34 1.98417 -0.00003 0.00000 0.01406 0.01406 1.99824 D35 2.06172 -0.00001 0.00000 0.01625 0.01623 2.07794 D36 -2.05310 -0.00004 0.00000 0.01434 0.01433 -2.03877 D37 -0.03723 0.00002 0.00000 0.01650 0.01650 -0.02073 D38 -0.51720 -0.00001 0.00000 -0.01922 -0.01915 -0.53635 D39 3.00470 0.00013 0.00000 0.00899 0.00901 3.01370 D40 1.21844 -0.00001 0.00000 0.00447 0.00452 1.22296 D41 -2.69389 0.00001 0.00000 -0.01719 -0.01714 -2.71103 D42 0.82800 0.00015 0.00000 0.01103 0.01102 0.83902 D43 -0.95825 0.00000 0.00000 0.00650 0.00652 -0.95172 D44 1.59092 -0.00001 0.00000 -0.01796 -0.01793 1.57299 D45 -1.17037 0.00013 0.00000 0.01026 0.01023 -1.16014 D46 -2.95662 -0.00001 0.00000 0.00573 0.00574 -2.95088 D47 0.55802 0.00002 0.00000 0.01882 0.01879 0.57680 D48 -2.82358 -0.00005 0.00000 0.00967 0.00956 -2.81402 D49 -2.97476 -0.00012 0.00000 -0.01107 -0.01098 -2.98574 D50 -0.07317 -0.00020 0.00000 -0.02021 -0.02020 -0.09338 D51 -1.15201 0.00015 0.00000 0.00175 0.00205 -1.14996 D52 1.74958 0.00007 0.00000 -0.00740 -0.00718 1.74240 D53 -3.10247 0.00044 0.00000 -0.02241 -0.02121 -3.12369 D54 -1.11718 0.00020 0.00000 -0.00664 -0.00695 -1.12413 D55 1.13299 0.00007 0.00000 -0.01036 -0.01018 1.12281 D56 -0.97585 0.00012 0.00000 -0.02465 -0.02351 -0.99936 D57 1.00944 -0.00012 0.00000 -0.00888 -0.00924 1.00020 D58 -3.02358 -0.00026 0.00000 -0.01260 -0.01247 -3.03605 D59 1.13432 0.00030 0.00000 -0.01987 -0.01885 1.11547 D60 3.11962 0.00006 0.00000 -0.00410 -0.00458 3.11503 D61 -0.91340 -0.00007 0.00000 -0.00782 -0.00781 -0.92122 D62 2.26519 -0.00142 0.00000 -0.11104 -0.11182 2.15337 D63 0.31789 -0.00155 0.00000 -0.13829 -0.13905 0.17884 D64 -2.39976 -0.00066 0.00000 -0.08011 -0.08067 -2.48043 D65 -0.01390 -0.00003 0.00000 0.00899 0.00899 -0.00491 D66 -1.93446 0.00022 0.00000 0.01162 0.01105 -1.92341 D67 1.79901 -0.00008 0.00000 -0.02769 -0.02795 1.77106 D68 1.88187 0.00044 0.00000 0.03705 0.03735 1.91922 D69 -0.03868 0.00069 0.00000 0.03968 0.03941 0.00073 D70 -2.58840 0.00039 0.00000 0.00036 0.00041 -2.58799 D71 -1.74271 -0.00043 0.00000 -0.02977 -0.02963 -1.77234 D72 2.61992 -0.00017 0.00000 -0.02714 -0.02757 2.59235 D73 0.07020 -0.00047 0.00000 -0.06645 -0.06657 0.00363 D74 1.61274 0.00028 0.00000 0.18020 0.17950 1.79225 D75 -2.54529 0.00062 0.00000 0.17884 0.17956 -2.36573 D76 -0.47611 0.00135 0.00000 0.18717 0.18756 -0.28855 D77 0.45370 -0.00080 0.00000 -0.16459 -0.16484 0.28887 D78 -1.63511 0.00048 0.00000 -0.15658 -0.15579 -1.79091 D79 2.51553 0.00024 0.00000 -0.14686 -0.14769 2.36784 D80 -2.24832 0.00087 0.00000 0.09329 0.09370 -2.15462 D81 -0.25852 0.00060 0.00000 0.07847 0.07875 -0.17977 D82 2.35858 0.00083 0.00000 0.11785 0.11743 2.47601 Item Value Threshold Converged? Maximum Force 0.003346 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.316207 0.001800 NO RMS Displacement 0.048565 0.001200 NO Predicted change in Energy=-8.510168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782475 0.704390 1.529442 2 6 0 1.103051 1.365658 0.358137 3 6 0 2.117439 0.781122 -0.602755 4 6 0 2.114152 -0.776327 -0.612039 5 6 0 1.113856 -1.367664 0.359384 6 6 0 0.788893 -0.707321 1.530058 7 1 0 0.312242 1.242089 2.348907 8 1 0 0.962582 2.444139 0.305012 9 1 0 1.957199 1.180142 -1.613278 10 1 0 1.932232 -1.163120 -1.623842 11 1 0 0.980115 -2.447058 0.306703 12 1 0 0.325174 -1.248774 2.350761 13 6 0 -0.717681 -0.694082 -0.871931 14 8 0 -1.786699 -1.143482 -0.098314 15 6 0 -2.579973 0.002301 0.174854 16 6 0 -0.715910 0.689515 -0.874282 17 1 0 -3.471070 0.001688 -0.476993 18 1 0 -2.872780 0.006165 1.228734 19 8 0 -1.782305 1.145795 -0.102074 20 1 0 3.113541 -1.141139 -0.337689 21 1 0 3.112569 1.137998 -0.303377 22 1 0 -0.388052 -1.351765 -1.664367 23 1 0 -0.386769 1.341478 -1.671884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382751 0.000000 3 C 2.516800 1.514589 0.000000 4 C 2.924350 2.559622 1.557480 0.000000 5 C 2.402552 2.733343 2.559330 1.514574 0.000000 6 C 1.411725 2.401944 2.920511 2.519852 1.382799 7 H 1.087089 2.145649 3.490492 4.010995 3.378105 8 H 2.135040 1.088887 2.218865 3.540974 3.815191 9 H 3.388659 2.156493 1.098203 2.203380 3.330756 10 H 3.840929 3.318207 2.203860 1.098384 2.155171 11 H 3.386115 3.815044 3.541435 2.218438 1.088923 12 H 2.167611 3.378002 4.006988 3.493112 2.145166 13 C 3.157972 3.011754 3.207272 2.844923 2.307462 14 O 3.558775 3.854190 4.381878 3.951626 2.944989 15 C 3.692411 3.931539 4.824616 4.822890 3.944012 16 C 2.832537 2.298835 2.847804 3.197923 3.016945 17 H 4.755231 4.845661 5.644003 5.640766 4.857591 18 H 3.733475 4.291082 5.371890 5.373102 4.305397 19 O 3.071609 2.930087 3.948629 4.374584 3.862404 20 H 3.510843 3.287898 2.181185 1.098697 2.129780 21 H 2.996094 2.127815 1.098759 2.180998 3.272988 22 H 3.974710 3.701121 3.457414 2.774806 2.520228 23 H 3.467204 2.518161 2.779945 3.444266 3.703697 6 7 8 9 10 6 C 0.000000 7 H 2.167465 0.000000 8 H 3.385647 2.458734 0.000000 9 H 3.848119 4.290528 2.503355 0.000000 10 H 3.385566 4.918549 4.203928 2.343419 0.000000 11 H 2.135380 4.269245 4.891228 4.218720 2.506397 12 H 1.087088 2.490898 4.269542 4.927144 4.288057 13 C 2.835401 3.896576 3.749254 3.349223 2.794173 14 O 3.078231 4.010660 4.537867 4.659519 4.019709 15 C 3.699920 3.824722 4.304557 5.017037 4.995348 16 C 3.161714 3.428029 2.699402 2.816441 3.317642 17 H 4.762167 4.882393 5.121949 5.669744 5.645149 18 H 3.742687 3.595367 4.637562 5.725727 5.708989 19 O 3.564962 3.225478 3.063628 4.033461 4.630836 20 H 3.013414 4.554651 4.230119 2.890087 1.746472 21 H 3.488001 3.858403 2.588163 1.747140 2.903785 22 H 3.464803 4.829581 4.484590 3.451575 2.328293 23 H 3.978968 4.082310 2.635284 2.350245 3.413661 11 12 13 14 15 11 H 0.000000 12 H 2.458252 0.000000 13 C 2.710095 3.432343 0.000000 14 O 3.085223 3.235592 1.394003 0.000000 15 C 4.323305 3.839224 2.246962 1.420114 0.000000 16 C 3.756237 3.904065 1.383600 2.260220 2.246705 17 H 5.140387 4.896051 2.867267 2.071695 1.104064 18 H 4.659747 3.613962 3.089918 2.064538 1.093807 19 O 4.550456 4.023907 2.260807 2.289285 1.421458 20 H 2.583054 3.874834 3.894039 4.906083 5.829773 21 H 4.215707 4.528874 4.283759 5.408330 5.824393 22 H 2.637549 4.079283 1.081275 2.110003 3.165556 23 H 4.487335 4.837141 2.211996 3.257445 3.164487 16 17 18 19 20 16 C 0.000000 17 H 2.867377 0.000000 18 H 3.088970 1.807616 0.000000 19 O 1.393447 2.073999 2.063721 0.000000 20 H 4.278308 6.684501 6.293331 5.408778 0.000000 21 H 3.896706 6.683236 6.281147 4.899018 2.279396 22 H 2.213267 3.570250 4.048194 3.259218 3.750412 23 H 1.081461 3.568712 4.046837 2.109529 4.493955 21 22 23 21 H 0.000000 22 H 4.506170 0.000000 23 H 3.762922 2.693253 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812946 0.703419 1.467725 2 6 0 1.098099 1.366093 0.288086 3 6 0 2.083917 0.783281 -0.703113 4 6 0 2.081488 -0.774160 -0.713877 5 6 0 1.110925 -1.367219 0.286234 6 6 0 0.820407 -0.708286 1.466716 7 1 0 0.366876 1.239947 2.301344 8 1 0 0.955329 2.444520 0.240252 9 1 0 1.893435 1.183184 -1.708023 10 1 0 1.869869 -1.160085 -1.720221 11 1 0 0.976463 -2.446661 0.236453 12 1 0 0.381669 -1.250907 2.300283 13 6 0 -0.756875 -0.693801 -0.889439 14 8 0 -1.802109 -1.144780 -0.084860 15 6 0 -2.587751 0.000130 0.212918 16 6 0 -0.756181 0.689798 -0.890436 17 1 0 -3.497820 -0.000510 -0.412167 18 1 0 -2.849120 0.002725 1.275036 19 8 0 -1.799494 1.144503 -0.086424 20 1 0 3.088852 -1.138488 -0.469710 21 1 0 3.087242 1.140613 -0.433069 22 1 0 -0.450457 -1.350447 -1.691986 23 1 0 -0.451357 1.342802 -1.696801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518365 0.9974820 0.9261997 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 648.8529529339 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010256 0.001157 0.004027 Ang= 1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575009 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 -0.000125347 -0.000064332 0.000018194 2 6 0.000104271 0.000004089 0.000114259 3 6 0.000061594 0.000040078 0.000002473 4 6 -0.000036727 -0.000070317 0.000011728 5 6 -0.000129114 0.000138994 0.000154677 6 6 0.000054451 -0.000021680 -0.000282046 7 1 0.000002400 -0.000007594 -0.000001338 8 1 -0.000023978 0.000009274 0.000015395 9 1 -0.000046492 0.000020558 -0.000011926 10 1 0.000041228 -0.000008357 -0.000015591 11 1 -0.000030763 0.000003281 0.000055507 12 1 0.000005188 0.000002881 0.000014788 13 6 -0.001220586 0.000371855 0.000382145 14 8 0.001380584 -0.000154458 0.000127982 15 6 0.000212809 0.000525957 -0.000949905 16 6 -0.000288404 -0.000339129 0.000142909 17 1 -0.000453632 0.000135624 0.000210894 18 1 0.000140935 -0.000135669 -0.000103022 19 8 0.000259689 -0.000465529 0.000078941 20 1 0.000006182 -0.000009539 0.000028416 21 1 0.000002654 0.000008917 -0.000068006 22 1 -0.000013602 0.000023489 0.000006952 23 1 0.000096657 -0.000008391 0.000066573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380584 RMS 0.000294891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040624 RMS 0.000139543 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 0.00030 0.00182 0.00335 0.00464 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02301 Eigenvalues --- 0.02381 0.02529 0.02833 0.03217 0.03504 Eigenvalues --- 0.03609 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05191 0.05473 0.07200 0.07205 0.07504 Eigenvalues --- 0.07549 0.07939 0.08524 0.09192 0.09453 Eigenvalues --- 0.09534 0.10080 0.10657 0.10966 0.11802 Eigenvalues --- 0.11867 0.12638 0.14565 0.18601 0.18982 Eigenvalues --- 0.23135 0.25511 0.25773 0.25892 0.28657 Eigenvalues --- 0.29202 0.29885 0.30411 0.31508 0.31908 Eigenvalues --- 0.31966 0.32737 0.33958 0.35266 0.35274 Eigenvalues --- 0.35973 0.36065 0.37264 0.38794 0.39084 Eigenvalues --- 0.41524 0.41589 0.43835 Eigenvectors required to have negative eigenvalues: R6 R15 D70 D72 D82 1 0.56465 0.55893 -0.17497 0.17418 0.15735 D64 R18 D1 D47 D11 1 -0.15553 -0.12392 0.11822 -0.11704 -0.11266 RFO step: Lambda0=6.460446194D-07 Lambda=-2.47744935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00887726 RMS(Int)= 0.00005517 Iteration 2 RMS(Cart)= 0.00006600 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 -0.00001 0.00000 -0.00055 -0.00055 2.61247 R2 2.66777 -0.00009 0.00000 -0.00058 -0.00057 2.66721 R3 2.05430 -0.00001 0.00000 0.00003 0.00003 2.05433 R4 2.86216 0.00000 0.00000 -0.00039 -0.00039 2.86177 R5 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R6 4.34417 0.00001 0.00000 0.01426 0.01426 4.35843 R7 2.94321 0.00001 0.00000 0.00034 0.00033 2.94354 R8 2.07530 0.00002 0.00000 0.00034 0.00034 2.07564 R9 2.07635 -0.00001 0.00000 0.00003 0.00003 2.07638 R10 2.86213 -0.00001 0.00000 0.00066 0.00066 2.86278 R11 2.07565 0.00001 0.00000 -0.00019 -0.00019 2.07545 R12 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07620 R13 2.61311 -0.00024 0.00000 0.00055 0.00056 2.61367 R14 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R15 4.36047 -0.00004 0.00000 -0.02103 -0.02103 4.33944 R16 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R17 2.63428 -0.00104 0.00000 -0.00131 -0.00131 2.63297 R18 2.61463 -0.00036 0.00000 -0.00046 -0.00047 2.61416 R19 2.04331 -0.00002 0.00000 0.00047 0.00047 2.04378 R20 2.68363 0.00019 0.00000 0.00092 0.00093 2.68456 R21 2.08638 0.00024 0.00000 0.00092 0.00092 2.08730 R22 2.06700 -0.00014 0.00000 -0.00046 -0.00046 2.06653 R23 2.68617 -0.00047 0.00000 -0.00172 -0.00171 2.68445 R24 2.63323 -0.00053 0.00000 -0.00298 -0.00298 2.63025 R25 2.04366 -0.00002 0.00000 -0.00039 -0.00039 2.04327 A1 2.06865 -0.00004 0.00000 0.00096 0.00095 2.06960 A2 2.09704 0.00003 0.00000 -0.00060 -0.00060 2.09644 A3 2.09008 0.00001 0.00000 0.00004 0.00004 2.09012 A4 2.10379 0.00005 0.00000 0.00373 0.00368 2.10747 A5 2.07725 -0.00001 0.00000 0.00010 0.00010 2.07734 A6 1.70119 -0.00009 0.00000 -0.00454 -0.00452 1.69667 A7 2.02383 -0.00002 0.00000 0.00022 0.00022 2.02405 A8 1.64718 0.00002 0.00000 -0.00587 -0.00587 1.64131 A9 1.73461 0.00003 0.00000 0.00085 0.00085 1.73546 A10 1.96958 -0.00007 0.00000 -0.00042 -0.00051 1.96907 A11 1.92391 0.00001 0.00000 -0.00131 -0.00128 1.92263 A12 1.88427 0.00003 0.00000 0.00235 0.00238 1.88665 A13 1.93643 0.00003 0.00000 0.00044 0.00046 1.93689 A14 1.90533 0.00003 0.00000 -0.00002 0.00001 1.90534 A15 1.83885 -0.00002 0.00000 -0.00101 -0.00102 1.83782 A16 1.96925 -0.00001 0.00000 0.00007 -0.00002 1.96923 A17 1.93690 0.00000 0.00000 -0.00039 -0.00036 1.93654 A18 1.90564 0.00001 0.00000 0.00006 0.00009 1.90574 A19 1.92192 0.00000 0.00000 0.00104 0.00107 1.92299 A20 1.88699 0.00000 0.00000 -0.00175 -0.00172 1.88527 A21 1.83770 -0.00001 0.00000 0.00098 0.00096 1.83867 A22 2.10802 0.00004 0.00000 -0.00354 -0.00361 2.10441 A23 2.02317 -0.00002 0.00000 0.00017 0.00018 2.02335 A24 1.63885 0.00005 0.00000 0.00742 0.00741 1.64626 A25 2.07768 -0.00002 0.00000 -0.00097 -0.00097 2.07671 A26 1.69696 -0.00004 0.00000 0.00418 0.00420 1.70116 A27 1.73763 0.00000 0.00000 -0.00106 -0.00105 1.73657 A28 2.06944 0.00005 0.00000 -0.00118 -0.00119 2.06825 A29 2.09031 -0.00003 0.00000 0.00012 0.00013 2.09044 A30 2.09617 -0.00002 0.00000 0.00088 0.00089 2.09706 A31 1.79102 -0.00029 0.00000 -0.00436 -0.00434 1.78668 A32 1.86691 -0.00002 0.00000 0.00392 0.00390 1.87081 A33 1.54234 0.00004 0.00000 0.00677 0.00680 1.54914 A34 1.90107 0.00024 0.00000 0.00008 0.00008 1.90116 A35 2.03131 -0.00009 0.00000 -0.00003 -0.00003 2.03128 A36 2.22259 -0.00004 0.00000 -0.00396 -0.00399 2.21859 A37 1.84940 -0.00020 0.00000 -0.00187 -0.00189 1.84752 A38 1.91435 0.00039 0.00000 0.00390 0.00391 1.91825 A39 1.91529 -0.00029 0.00000 -0.00285 -0.00285 1.91244 A40 1.87351 -0.00003 0.00000 -0.00067 -0.00069 1.87282 A41 1.93136 -0.00016 0.00000 -0.00174 -0.00174 1.92962 A42 1.91595 0.00018 0.00000 0.00231 0.00230 1.91825 A43 1.91249 -0.00009 0.00000 -0.00091 -0.00091 1.91158 A44 1.86944 0.00006 0.00000 -0.00355 -0.00357 1.86587 A45 1.78456 -0.00015 0.00000 0.00072 0.00073 1.78529 A46 1.54805 -0.00002 0.00000 -0.00659 -0.00658 1.54148 A47 1.90236 0.00000 0.00000 -0.00003 -0.00004 1.90232 A48 2.21993 0.00003 0.00000 0.00325 0.00322 2.22314 A49 2.03111 0.00002 0.00000 0.00225 0.00224 2.03335 A50 1.84835 -0.00010 0.00000 -0.00091 -0.00094 1.84741 D1 -0.58393 0.00001 0.00000 0.00648 0.00651 -0.57743 D2 2.98905 -0.00002 0.00000 -0.00415 -0.00414 2.98491 D3 1.15436 0.00000 0.00000 -0.00241 -0.00242 1.15195 D4 2.80766 0.00001 0.00000 0.00470 0.00472 2.81238 D5 0.09746 -0.00003 0.00000 -0.00593 -0.00593 0.09153 D6 -1.73722 0.00000 0.00000 -0.00419 -0.00421 -1.74143 D7 -0.00127 -0.00002 0.00000 -0.00098 -0.00098 -0.00225 D8 -2.89449 -0.00002 0.00000 -0.00031 -0.00032 -2.89481 D9 2.89133 -0.00001 0.00000 0.00071 0.00071 2.89205 D10 -0.00188 -0.00002 0.00000 0.00137 0.00137 -0.00051 D11 0.56358 -0.00003 0.00000 -0.02019 -0.02019 0.54339 D12 2.73941 -0.00004 0.00000 -0.02092 -0.02094 2.71848 D13 -1.54371 -0.00004 0.00000 -0.02151 -0.02151 -1.56522 D14 -2.99682 0.00001 0.00000 -0.00993 -0.00993 -3.00674 D15 -0.82098 0.00000 0.00000 -0.01067 -0.01067 -0.83165 D16 1.17908 0.00000 0.00000 -0.01125 -0.01124 1.16784 D17 -1.20506 0.00004 0.00000 -0.01196 -0.01195 -1.21701 D18 0.97077 0.00004 0.00000 -0.01269 -0.01269 0.95808 D19 2.97083 0.00003 0.00000 -0.01328 -0.01327 2.95757 D20 -0.99219 0.00001 0.00000 -0.00624 -0.00623 -0.99842 D21 1.00695 -0.00002 0.00000 -0.00730 -0.00731 0.99964 D22 3.04424 -0.00002 0.00000 -0.00646 -0.00646 3.03777 D23 1.13015 0.00005 0.00000 -0.00437 -0.00438 1.12578 D24 3.12929 0.00002 0.00000 -0.00544 -0.00545 3.12384 D25 -1.11661 0.00002 0.00000 -0.00459 -0.00461 -1.12122 D26 -3.10696 0.00004 0.00000 -0.00533 -0.00532 -3.11228 D27 -1.10783 0.00000 0.00000 -0.00639 -0.00640 -1.11422 D28 0.92946 0.00000 0.00000 -0.00554 -0.00555 0.92391 D29 -0.01729 0.00001 0.00000 0.02586 0.02586 0.00857 D30 2.14918 0.00001 0.00000 0.02698 0.02697 2.17615 D31 -2.11597 0.00001 0.00000 0.02798 0.02799 -2.08798 D32 -2.18627 0.00004 0.00000 0.02756 0.02756 -2.15871 D33 -0.01980 0.00003 0.00000 0.02868 0.02868 0.00888 D34 1.99824 0.00003 0.00000 0.02968 0.02969 2.02793 D35 2.07794 0.00003 0.00000 0.02854 0.02854 2.10648 D36 -2.03877 0.00003 0.00000 0.02967 0.02965 -2.00912 D37 -0.02073 0.00002 0.00000 0.03067 0.03067 0.00993 D38 -0.53635 -0.00001 0.00000 -0.02174 -0.02174 -0.55809 D39 3.01370 0.00000 0.00000 -0.01022 -0.01023 3.00348 D40 1.22296 -0.00001 0.00000 -0.01287 -0.01289 1.21007 D41 -2.71103 0.00000 0.00000 -0.02207 -0.02206 -2.73310 D42 0.83902 0.00000 0.00000 -0.01056 -0.01055 0.82847 D43 -0.95172 -0.00001 0.00000 -0.01321 -0.01321 -0.96494 D44 1.57299 0.00000 0.00000 -0.02281 -0.02282 1.55018 D45 -1.16014 0.00001 0.00000 -0.01130 -0.01131 -1.17145 D46 -2.95088 -0.00001 0.00000 -0.01395 -0.01396 -2.96485 D47 0.57680 0.00001 0.00000 0.00826 0.00824 0.58505 D48 -2.81402 0.00001 0.00000 0.00748 0.00747 -2.80656 D49 -2.98574 0.00000 0.00000 -0.00337 -0.00338 -2.98911 D50 -0.09338 0.00001 0.00000 -0.00415 -0.00415 -0.09753 D51 -1.14996 -0.00003 0.00000 -0.00234 -0.00234 -1.15229 D52 1.74240 -0.00003 0.00000 -0.00312 -0.00311 1.73929 D53 -3.12369 -0.00013 0.00000 -0.00408 -0.00407 -3.12776 D54 -1.12413 0.00000 0.00000 -0.00439 -0.00439 -1.12851 D55 1.12281 -0.00003 0.00000 -0.00530 -0.00528 1.11753 D56 -0.99936 -0.00008 0.00000 -0.00562 -0.00562 -1.00498 D57 1.00020 0.00005 0.00000 -0.00592 -0.00593 0.99427 D58 -3.03605 0.00002 0.00000 -0.00684 -0.00682 -3.04287 D59 1.11547 -0.00012 0.00000 -0.00575 -0.00575 1.10973 D60 3.11503 0.00001 0.00000 -0.00605 -0.00606 3.10897 D61 -0.92122 -0.00002 0.00000 -0.00697 -0.00695 -0.92817 D62 2.15337 0.00015 0.00000 0.00427 0.00426 2.15763 D63 0.17884 0.00022 0.00000 0.00186 0.00186 0.18070 D64 -2.48043 0.00003 0.00000 0.00979 0.00980 -2.47063 D65 -0.00491 -0.00001 0.00000 0.00731 0.00731 0.00240 D66 -1.92341 0.00012 0.00000 0.00820 0.00819 -1.91521 D67 1.77106 0.00003 0.00000 -0.00298 -0.00300 1.76806 D68 1.91922 -0.00024 0.00000 0.00422 0.00422 1.92345 D69 0.00073 -0.00011 0.00000 0.00510 0.00510 0.00583 D70 -2.58799 -0.00020 0.00000 -0.00608 -0.00609 -2.59408 D71 -1.77234 -0.00004 0.00000 -0.00322 -0.00320 -1.77554 D72 2.59235 0.00010 0.00000 -0.00234 -0.00232 2.59003 D73 0.00363 0.00000 0.00000 -0.01351 -0.01351 -0.00988 D74 1.79225 0.00015 0.00000 -0.00355 -0.00355 1.78870 D75 -2.36573 0.00001 0.00000 -0.00503 -0.00503 -2.37076 D76 -0.28855 -0.00027 0.00000 -0.00810 -0.00810 -0.29665 D77 0.28887 0.00021 0.00000 0.01129 0.01129 0.30015 D78 -1.79091 -0.00034 0.00000 0.00571 0.00571 -1.78520 D79 2.36784 -0.00020 0.00000 0.00697 0.00697 2.37482 D80 -2.15462 -0.00010 0.00000 -0.00647 -0.00645 -2.16107 D81 -0.17977 -0.00010 0.00000 -0.01014 -0.01014 -0.18991 D82 2.47601 -0.00001 0.00000 0.00014 0.00013 2.47614 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.045337 0.001800 NO RMS Displacement 0.008879 0.001200 NO Predicted change in Energy=-1.225046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786578 0.705188 1.530240 2 6 0 1.110863 1.367296 0.360775 3 6 0 2.114825 0.779673 -0.608823 4 6 0 2.116191 -0.777981 -0.606926 5 6 0 1.104692 -1.365443 0.355748 6 6 0 0.784554 -0.706234 1.528740 7 1 0 0.320963 1.244505 2.351297 8 1 0 0.972931 2.446187 0.308840 9 1 0 1.938812 1.171480 -1.619740 10 1 0 1.949836 -1.172151 -1.618449 11 1 0 0.967429 -2.444380 0.302410 12 1 0 0.317910 -1.246247 2.348707 13 6 0 -0.714855 -0.690820 -0.871963 14 8 0 -1.781424 -1.146336 -0.099794 15 6 0 -2.579280 -0.003021 0.172933 16 6 0 -0.718658 0.692527 -0.870862 17 1 0 -3.469671 -0.001131 -0.480700 18 1 0 -2.875623 -0.005679 1.225574 19 8 0 -1.781666 1.142022 -0.092876 20 1 0 3.112276 -1.137904 -0.314751 21 1 0 3.113349 1.141660 -0.327368 22 1 0 -0.387493 -1.341911 -1.671093 23 1 0 -0.388257 1.350447 -1.662748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382460 0.000000 3 C 2.519003 1.514384 0.000000 4 C 2.921496 2.559168 1.557656 0.000000 5 C 2.401695 2.732750 2.559744 1.514920 0.000000 6 C 1.411424 2.402113 2.923476 2.517831 1.383096 7 H 1.087104 2.145040 3.492322 4.008039 3.377614 8 H 2.134860 1.088912 2.218850 3.541318 3.814195 9 H 3.386361 2.155524 1.098384 2.204008 3.321790 10 H 3.846012 3.327160 2.203675 1.098282 2.156173 11 H 3.385269 3.814819 3.541381 2.218880 1.088940 12 H 2.167403 3.378055 4.010017 3.491254 2.145954 13 C 3.158120 3.014752 3.199794 2.844761 2.296332 14 O 3.560869 3.859507 4.376000 3.947692 2.930049 15 C 3.697681 3.940838 4.822693 4.822467 3.932080 16 C 2.833935 2.306380 2.846908 3.204439 3.010717 17 H 4.760087 4.854067 5.640272 5.641036 4.846214 18 H 3.742976 4.304068 5.374603 5.373334 4.295167 19 O 3.069399 2.936541 3.947169 4.375380 3.849637 20 H 3.494259 3.276891 2.181397 1.098680 2.128788 21 H 3.009166 2.129414 1.098773 2.181169 3.284344 22 H 3.977134 3.703156 3.448353 2.778292 2.516993 23 H 3.462913 2.518390 2.775241 3.452134 3.698551 6 7 8 9 10 6 C 0.000000 7 H 2.167234 0.000000 8 H 3.385470 2.457790 0.000000 9 H 3.843312 4.288578 2.505439 0.000000 10 H 3.388179 4.924666 4.214399 2.343658 0.000000 11 H 2.135059 4.268926 4.890574 4.208644 2.504673 12 H 1.087068 2.490756 4.268979 4.921514 4.290338 13 C 2.830519 3.899719 3.752830 3.327053 2.808825 14 O 3.070839 4.017960 4.545292 4.639252 4.028558 15 C 3.694333 3.835753 4.316861 5.000628 5.008872 16 C 3.158206 3.430423 2.707119 2.802206 3.340175 17 H 4.757463 4.892927 5.133172 5.650143 5.660108 18 H 3.738928 3.612254 4.654397 5.714919 5.721379 19 O 3.554036 3.225761 3.074090 4.021709 4.648320 20 H 3.000514 4.535980 4.220352 2.900564 1.747017 21 H 3.504731 3.870819 2.586106 1.746612 2.893851 22 H 3.466513 4.834365 4.485597 3.425123 2.344077 23 H 3.973791 4.077594 2.634509 2.334337 3.439788 11 12 13 14 15 11 H 0.000000 12 H 2.458603 0.000000 13 C 2.698926 3.427509 0.000000 14 O 3.066411 3.226816 1.393309 0.000000 15 C 4.307683 3.830576 2.245207 1.420606 0.000000 16 C 3.749618 3.898582 1.383352 2.259521 2.243927 17 H 5.125483 4.888929 2.866665 2.075274 1.104553 18 H 4.644194 3.605425 3.088365 2.062758 1.093563 19 O 4.536083 4.009162 2.259286 2.288369 1.420551 20 H 2.586143 3.861894 3.893238 4.898426 5.824054 21 H 4.226260 4.547303 4.278985 5.407913 5.828089 22 H 2.635519 4.082345 1.081524 2.109567 3.161801 23 H 4.483351 4.830452 2.213318 3.258476 3.162622 16 17 18 19 20 16 C 0.000000 17 H 2.863819 0.000000 18 H 3.087885 1.806733 0.000000 19 O 1.391868 2.075227 2.062102 0.000000 20 H 4.282032 6.681454 6.285656 5.403514 0.000000 21 H 3.896330 6.683236 6.292520 4.900629 2.279599 22 H 2.211104 3.565746 4.045613 3.256442 3.758946 23 H 1.081252 3.566387 4.045796 2.109391 4.501413 21 22 23 21 H 0.000000 22 H 4.497735 0.000000 23 H 3.753409 2.692372 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817203 0.709703 1.465022 2 6 0 1.108359 1.367006 0.284185 3 6 0 2.082873 0.774250 -0.711968 4 6 0 2.082004 -0.783387 -0.704332 5 6 0 1.098027 -1.365719 0.289481 6 6 0 0.813060 -0.701710 1.468819 7 1 0 0.376423 1.252762 2.297246 8 1 0 0.970563 2.445917 0.232273 9 1 0 1.878151 1.162624 -1.718795 10 1 0 1.885763 -1.181001 -1.709128 11 1 0 0.957687 -2.444626 0.244155 12 1 0 0.369634 -1.237976 2.303989 13 6 0 -0.755414 -0.692733 -0.887374 14 8 0 -1.799776 -1.143732 -0.082875 15 6 0 -2.587693 0.001832 0.208659 16 6 0 -0.757150 0.690613 -0.891296 17 1 0 -3.496688 0.002730 -0.418847 18 1 0 -2.853343 0.003502 1.269464 19 8 0 -1.796453 1.144634 -0.084445 20 1 0 3.085624 -1.143807 -0.439869 21 1 0 3.089682 1.135691 -0.460971 22 1 0 -0.452357 -1.347266 -1.693251 23 1 0 -0.448920 1.345103 -1.694878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531387 0.9986380 0.9271143 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 649.0930560411 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002034 0.000172 0.001016 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583644 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000068290 -0.000013198 0.000106067 2 6 -0.000150458 0.000079980 -0.000107681 3 6 0.000103150 -0.000025073 -0.000009551 4 6 -0.000133930 -0.000035640 -0.000004230 5 6 0.000146031 0.000059677 0.000131584 6 6 -0.000062820 -0.000055906 -0.000101161 7 1 0.000011212 0.000003336 0.000000879 8 1 0.000067924 0.000012032 0.000044734 9 1 0.000001343 -0.000010073 0.000015139 10 1 -0.000007959 -0.000001559 -0.000008419 11 1 -0.000045891 0.000008683 -0.000026038 12 1 -0.000043649 0.000007547 -0.000021482 13 6 -0.000199887 -0.000052478 -0.000357818 14 8 0.000116674 0.000143638 0.000103644 15 6 -0.000056310 -0.000122078 0.000125035 16 6 0.000412949 -0.000041312 0.000088345 17 1 0.000061913 -0.000002539 -0.000031953 18 1 -0.000020162 -0.000019642 0.000026997 19 8 -0.000270179 0.000114076 0.000054370 20 1 0.000006931 -0.000000828 -0.000008815 21 1 -0.000020938 0.000012132 0.000006016 22 1 0.000065661 -0.000020753 0.000049483 23 1 -0.000049895 -0.000040022 -0.000075143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412949 RMS 0.000100863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300915 RMS 0.000039500 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00025 0.00235 0.00353 0.00470 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02382 0.02529 0.02835 0.03216 0.03520 Eigenvalues --- 0.03611 0.04080 0.04362 0.04650 0.05188 Eigenvalues --- 0.05191 0.05474 0.07202 0.07204 0.07504 Eigenvalues --- 0.07548 0.07942 0.08524 0.09193 0.09451 Eigenvalues --- 0.09545 0.10098 0.10658 0.10968 0.11802 Eigenvalues --- 0.11867 0.12637 0.14565 0.18600 0.18981 Eigenvalues --- 0.23133 0.25512 0.25769 0.25894 0.28658 Eigenvalues --- 0.29187 0.29885 0.30411 0.31508 0.31908 Eigenvalues --- 0.31965 0.32740 0.33960 0.35265 0.35274 Eigenvalues --- 0.35973 0.36065 0.37272 0.38794 0.39086 Eigenvalues --- 0.41526 0.41589 0.43835 Eigenvectors required to have negative eigenvalues: R6 R15 D70 D72 D82 1 0.56532 0.55810 -0.17561 0.17377 0.15698 D64 R18 D1 D47 D67 1 -0.15527 -0.12386 0.11875 -0.11651 -0.11311 RFO step: Lambda0=4.048631222D-11 Lambda=-6.60990346D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265779 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61247 0.00006 0.00000 0.00099 0.00099 2.61346 R2 2.66721 0.00002 0.00000 0.00008 0.00008 2.66728 R3 2.05433 0.00000 0.00000 -0.00008 -0.00008 2.05425 R4 2.86177 0.00004 0.00000 0.00059 0.00059 2.86236 R5 2.05775 0.00000 0.00000 0.00008 0.00008 2.05783 R6 4.35843 0.00001 0.00000 -0.01359 -0.01359 4.34483 R7 2.94354 0.00003 0.00000 -0.00003 -0.00002 2.94352 R8 2.07564 -0.00002 0.00000 0.00000 0.00000 2.07565 R9 2.07638 -0.00001 0.00000 -0.00019 -0.00019 2.07619 R10 2.86278 -0.00006 0.00000 -0.00069 -0.00068 2.86210 R11 2.07545 0.00001 0.00000 -0.00006 -0.00006 2.07540 R12 2.07620 0.00000 0.00000 0.00018 0.00018 2.07638 R13 2.61367 -0.00007 0.00000 -0.00101 -0.00101 2.61266 R14 2.05780 0.00000 0.00000 -0.00009 -0.00009 2.05770 R15 4.33944 -0.00005 0.00000 0.01354 0.01354 4.35298 R16 2.05426 0.00000 0.00000 0.00007 0.00007 2.05434 R17 2.63297 -0.00003 0.00000 -0.00124 -0.00124 2.63173 R18 2.61416 -0.00002 0.00000 0.00005 0.00006 2.61422 R19 2.04378 0.00000 0.00000 -0.00036 -0.00036 2.04342 R20 2.68456 -0.00005 0.00000 0.00012 0.00012 2.68467 R21 2.08730 -0.00003 0.00000 -0.00019 -0.00019 2.08712 R22 2.06653 0.00003 0.00000 0.00012 0.00012 2.06665 R23 2.68445 0.00007 0.00000 -0.00010 -0.00011 2.68435 R24 2.63025 0.00030 0.00000 0.00248 0.00248 2.63273 R25 2.04327 0.00002 0.00000 0.00036 0.00036 2.04363 A1 2.06960 -0.00002 0.00000 -0.00073 -0.00073 2.06886 A2 2.09644 0.00000 0.00000 -0.00003 -0.00003 2.09641 A3 2.09012 0.00002 0.00000 0.00016 0.00016 2.09028 A4 2.10747 -0.00002 0.00000 -0.00049 -0.00049 2.10698 A5 2.07734 0.00000 0.00000 -0.00073 -0.00073 2.07661 A6 1.69667 -0.00002 0.00000 0.00241 0.00241 1.69909 A7 2.02405 0.00001 0.00000 -0.00097 -0.00097 2.02309 A8 1.64131 -0.00001 0.00000 0.00127 0.00127 1.64258 A9 1.73546 0.00005 0.00000 0.00164 0.00164 1.73710 A10 1.96907 -0.00002 0.00000 -0.00014 -0.00014 1.96893 A11 1.92263 0.00000 0.00000 -0.00050 -0.00050 1.92213 A12 1.88665 0.00000 0.00000 0.00017 0.00017 1.88682 A13 1.93689 0.00000 0.00000 -0.00016 -0.00016 1.93673 A14 1.90534 0.00002 0.00000 0.00047 0.00047 1.90581 A15 1.83782 0.00000 0.00000 0.00020 0.00020 1.83802 A16 1.96923 0.00002 0.00000 0.00020 0.00020 1.96942 A17 1.93654 0.00000 0.00000 0.00009 0.00009 1.93663 A18 1.90574 -0.00001 0.00000 -0.00038 -0.00038 1.90536 A19 1.92299 0.00000 0.00000 0.00046 0.00046 1.92344 A20 1.88527 -0.00001 0.00000 -0.00023 -0.00022 1.88504 A21 1.83867 0.00000 0.00000 -0.00019 -0.00019 1.83847 A22 2.10441 0.00003 0.00000 0.00063 0.00062 2.10503 A23 2.02335 0.00000 0.00000 0.00093 0.00093 2.02428 A24 1.64626 -0.00001 0.00000 -0.00134 -0.00134 1.64492 A25 2.07671 -0.00001 0.00000 0.00074 0.00073 2.07744 A26 1.70116 0.00000 0.00000 -0.00275 -0.00275 1.69842 A27 1.73657 -0.00003 0.00000 -0.00136 -0.00135 1.73522 A28 2.06825 0.00003 0.00000 0.00075 0.00075 2.06900 A29 2.09044 -0.00001 0.00000 -0.00024 -0.00024 2.09021 A30 2.09706 -0.00001 0.00000 -0.00013 -0.00013 2.09692 A31 1.78668 -0.00008 0.00000 -0.00285 -0.00285 1.78383 A32 1.87081 0.00000 0.00000 -0.00358 -0.00358 1.86723 A33 1.54914 -0.00001 0.00000 -0.00391 -0.00390 1.54524 A34 1.90116 0.00000 0.00000 0.00115 0.00114 1.90230 A35 2.03128 0.00002 0.00000 0.00127 0.00125 2.03253 A36 2.21859 0.00003 0.00000 0.00325 0.00322 2.22181 A37 1.84752 0.00011 0.00000 0.00016 0.00016 1.84768 A38 1.91825 -0.00005 0.00000 -0.00064 -0.00064 1.91761 A39 1.91244 0.00003 0.00000 -0.00027 -0.00027 1.91217 A40 1.87282 -0.00003 0.00000 0.00008 0.00008 1.87289 A41 1.92962 0.00002 0.00000 0.00041 0.00041 1.93003 A42 1.91825 -0.00001 0.00000 -0.00052 -0.00052 1.91773 A43 1.91158 0.00003 0.00000 0.00094 0.00095 1.91253 A44 1.86587 0.00001 0.00000 0.00360 0.00360 1.86947 A45 1.78529 0.00002 0.00000 0.00205 0.00205 1.78734 A46 1.54148 0.00004 0.00000 0.00475 0.00476 1.54624 A47 1.90232 -0.00003 0.00000 -0.00125 -0.00126 1.90106 A48 2.22314 -0.00004 0.00000 -0.00300 -0.00303 2.22012 A49 2.03335 0.00004 0.00000 -0.00135 -0.00138 2.03197 A50 1.84741 -0.00004 0.00000 0.00065 0.00065 1.84806 D1 -0.57743 -0.00001 0.00000 -0.00375 -0.00375 -0.58118 D2 2.98491 0.00001 0.00000 0.00234 0.00234 2.98725 D3 1.15195 -0.00004 0.00000 -0.00085 -0.00085 1.15110 D4 2.81238 0.00001 0.00000 -0.00105 -0.00105 2.81133 D5 0.09153 0.00003 0.00000 0.00504 0.00504 0.09657 D6 -1.74143 -0.00002 0.00000 0.00185 0.00185 -1.73958 D7 -0.00225 0.00004 0.00000 0.00618 0.00618 0.00393 D8 -2.89481 0.00003 0.00000 0.00448 0.00448 -2.89033 D9 2.89205 0.00002 0.00000 0.00346 0.00346 2.89551 D10 -0.00051 0.00001 0.00000 0.00176 0.00176 0.00125 D11 0.54339 0.00000 0.00000 -0.00053 -0.00053 0.54286 D12 2.71848 -0.00001 0.00000 -0.00122 -0.00122 2.71725 D13 -1.56522 -0.00001 0.00000 -0.00116 -0.00116 -1.56638 D14 -3.00674 -0.00002 0.00000 -0.00639 -0.00639 -3.01313 D15 -0.83165 -0.00003 0.00000 -0.00709 -0.00708 -0.83874 D16 1.16784 -0.00003 0.00000 -0.00702 -0.00702 1.16082 D17 -1.21701 0.00003 0.00000 -0.00407 -0.00407 -1.22108 D18 0.95808 0.00002 0.00000 -0.00476 -0.00476 0.95332 D19 2.95757 0.00002 0.00000 -0.00469 -0.00469 2.95287 D20 -0.99842 -0.00001 0.00000 -0.00200 -0.00200 -1.00042 D21 0.99964 -0.00003 0.00000 -0.00114 -0.00114 0.99850 D22 3.03777 0.00002 0.00000 -0.00128 -0.00129 3.03648 D23 1.12578 -0.00003 0.00000 -0.00186 -0.00186 1.12392 D24 3.12384 -0.00006 0.00000 -0.00101 -0.00101 3.12283 D25 -1.12122 0.00000 0.00000 -0.00115 -0.00115 -1.12237 D26 -3.11228 -0.00001 0.00000 -0.00230 -0.00230 -3.11458 D27 -1.11422 -0.00003 0.00000 -0.00144 -0.00144 -1.11566 D28 0.92391 0.00002 0.00000 -0.00158 -0.00159 0.92232 D29 0.00857 -0.00002 0.00000 0.00211 0.00211 0.01068 D30 2.17615 -0.00001 0.00000 0.00293 0.00293 2.17908 D31 -2.08798 -0.00001 0.00000 0.00253 0.00253 -2.08545 D32 -2.15871 -0.00001 0.00000 0.00299 0.00299 -2.15571 D33 0.00888 0.00000 0.00000 0.00381 0.00381 0.01269 D34 2.02793 0.00000 0.00000 0.00341 0.00341 2.03134 D35 2.10648 -0.00002 0.00000 0.00257 0.00257 2.10905 D36 -2.00912 -0.00001 0.00000 0.00339 0.00339 -2.00573 D37 0.00993 -0.00001 0.00000 0.00298 0.00298 0.01292 D38 -0.55809 0.00002 0.00000 -0.00014 -0.00014 -0.55822 D39 3.00348 -0.00001 0.00000 -0.00612 -0.00613 2.99735 D40 1.21007 0.00002 0.00000 -0.00408 -0.00408 1.20599 D41 -2.73310 0.00001 0.00000 -0.00076 -0.00076 -2.73385 D42 0.82847 -0.00002 0.00000 -0.00674 -0.00674 0.82172 D43 -0.96494 0.00001 0.00000 -0.00470 -0.00470 -0.96963 D44 1.55018 0.00002 0.00000 -0.00064 -0.00064 1.54953 D45 -1.17145 -0.00002 0.00000 -0.00663 -0.00663 -1.17808 D46 -2.96485 0.00001 0.00000 -0.00459 -0.00458 -2.96943 D47 0.58505 -0.00004 0.00000 -0.00418 -0.00418 0.58086 D48 -2.80656 -0.00003 0.00000 -0.00249 -0.00249 -2.80905 D49 -2.98911 0.00000 0.00000 0.00203 0.00203 -2.98708 D50 -0.09753 0.00001 0.00000 0.00372 0.00372 -0.09381 D51 -1.15229 -0.00003 0.00000 -0.00103 -0.00103 -1.15332 D52 1.73929 -0.00002 0.00000 0.00066 0.00066 1.73995 D53 -3.12776 0.00001 0.00000 -0.00043 -0.00044 -3.12820 D54 -1.12851 -0.00003 0.00000 -0.00178 -0.00178 -1.13029 D55 1.11753 0.00000 0.00000 -0.00058 -0.00057 1.11696 D56 -1.00498 0.00003 0.00000 -0.00053 -0.00053 -1.00551 D57 0.99427 -0.00001 0.00000 -0.00187 -0.00187 0.99240 D58 -3.04287 0.00002 0.00000 -0.00067 -0.00067 -3.04354 D59 1.10973 0.00001 0.00000 -0.00086 -0.00086 1.10886 D60 3.10897 -0.00002 0.00000 -0.00221 -0.00220 3.10677 D61 -0.92817 0.00000 0.00000 -0.00100 -0.00100 -0.92917 D62 2.15763 0.00003 0.00000 -0.00172 -0.00172 2.15591 D63 0.18070 0.00006 0.00000 0.00320 0.00321 0.18391 D64 -2.47063 -0.00002 0.00000 -0.00734 -0.00734 -2.47797 D65 0.00240 0.00002 0.00000 0.00227 0.00227 0.00467 D66 -1.91521 0.00001 0.00000 -0.00123 -0.00123 -1.91644 D67 1.76806 0.00007 0.00000 0.01027 0.01026 1.77832 D68 1.92345 -0.00007 0.00000 -0.00220 -0.00220 1.92124 D69 0.00583 -0.00008 0.00000 -0.00570 -0.00570 0.00013 D70 -2.59408 -0.00002 0.00000 0.00580 0.00579 -2.58829 D71 -1.77554 0.00002 0.00000 0.00898 0.00899 -1.76655 D72 2.59003 0.00001 0.00000 0.00548 0.00549 2.59552 D73 -0.00988 0.00007 0.00000 0.01698 0.01698 0.00710 D74 1.78870 -0.00007 0.00000 -0.00056 -0.00056 1.78814 D75 -2.37076 -0.00005 0.00000 -0.00064 -0.00064 -2.37140 D76 -0.29665 -0.00002 0.00000 0.00038 0.00038 -0.29627 D77 0.30015 -0.00006 0.00000 -0.00374 -0.00374 0.29641 D78 -1.78520 0.00002 0.00000 -0.00272 -0.00272 -1.78792 D79 2.37482 -0.00003 0.00000 -0.00350 -0.00350 2.37131 D80 -2.16107 0.00008 0.00000 0.00124 0.00124 -2.15984 D81 -0.18991 0.00008 0.00000 0.00576 0.00576 -0.18415 D82 2.47614 0.00000 0.00000 -0.00492 -0.00492 2.47122 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009740 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-3.311242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786201 0.704373 1.530002 2 6 0 1.108200 1.365835 0.358921 3 6 0 2.113125 0.778487 -0.610334 4 6 0 2.118151 -0.779140 -0.604973 5 6 0 1.107007 -1.366978 0.357274 6 6 0 0.783274 -0.707089 1.528266 7 1 0 0.320835 1.243979 2.350953 8 1 0 0.972839 2.445157 0.308245 9 1 0 1.934580 1.167463 -1.621901 10 1 0 1.954990 -1.176029 -1.615921 11 1 0 0.967500 -2.445512 0.302653 12 1 0 0.314605 -1.246733 2.347373 13 6 0 -0.716482 -0.688015 -0.875605 14 8 0 -1.781093 -1.145000 -0.102788 15 6 0 -2.578508 -0.002332 0.174230 16 6 0 -0.716427 0.695352 -0.868862 17 1 0 -3.469589 0.000757 -0.478293 18 1 0 -2.873201 -0.008105 1.227388 19 8 0 -1.781759 1.143407 -0.090872 20 1 0 3.114759 -1.135704 -0.310122 21 1 0 3.110866 1.143900 -0.330919 22 1 0 -0.385254 -1.339433 -1.672616 23 1 0 -0.390340 1.353107 -1.662931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382985 0.000000 3 C 2.519377 1.514697 0.000000 4 C 2.921134 2.559300 1.557644 0.000000 5 C 2.401812 2.732814 2.559601 1.514558 0.000000 6 C 1.411466 2.402074 2.923875 2.517498 1.382562 7 H 1.087060 2.145456 3.492593 4.007600 3.377856 8 H 2.134913 1.088956 2.218520 3.541441 3.814810 9 H 3.386403 2.155438 1.098385 2.203884 3.320452 10 H 3.846923 3.328383 2.203712 1.098252 2.156162 11 H 3.385415 3.814359 3.541211 2.219140 1.088891 12 H 2.167329 3.377758 4.010514 3.491099 2.145426 13 C 3.159707 3.011946 3.198073 2.848981 2.303496 14 O 3.560503 3.855578 4.372910 3.948436 2.932925 15 C 3.695784 3.936726 4.820440 4.823816 3.934308 16 C 2.830640 2.299187 2.842554 3.206025 3.013557 17 H 4.758159 4.849795 5.638173 5.643326 4.849134 18 H 3.740378 4.300407 5.372095 5.372676 4.294844 19 O 3.068290 2.933198 3.946280 4.378331 3.853288 20 H 3.492009 3.275912 2.181175 1.098772 2.128373 21 H 3.010030 2.129743 1.098675 2.181438 3.285357 22 H 3.975703 3.698110 3.443244 2.778638 2.519535 23 H 3.464091 2.516678 2.775876 3.458075 3.704340 6 7 8 9 10 6 C 0.000000 7 H 2.167332 0.000000 8 H 3.385416 2.457761 0.000000 9 H 3.842265 4.288776 2.506575 0.000000 10 H 3.388028 4.925748 4.216637 2.343588 0.000000 11 H 2.134990 4.269198 4.890676 4.206274 2.503528 12 H 1.087108 2.490723 4.268649 4.920142 4.289937 13 C 2.833413 3.901193 3.751277 3.320826 2.814781 14 O 3.070518 4.018229 4.543382 4.632647 4.030987 15 C 3.692110 3.833745 4.315117 4.996246 5.013464 16 C 3.156290 3.426968 2.702040 2.796032 3.346137 17 H 4.755436 4.890557 5.131170 5.645714 5.666135 18 H 3.734825 3.609983 4.653530 5.710970 5.723625 19 O 3.553215 3.223899 3.072728 4.019429 4.654982 20 H 2.999867 4.533235 4.218147 2.901407 1.746940 21 H 3.507194 3.871269 2.583208 1.746665 2.892983 22 H 3.465683 4.833392 4.482337 3.415952 2.346628 23 H 3.975615 4.077860 2.633699 2.332681 3.449538 11 12 13 14 15 11 H 0.000000 12 H 2.458500 0.000000 13 C 2.704234 3.429708 0.000000 14 O 3.067650 3.225769 1.392651 0.000000 15 C 4.308108 3.826381 2.244874 1.420669 0.000000 16 C 3.751411 3.896009 1.383384 2.259929 2.245474 17 H 5.126584 4.884746 2.865635 2.074797 1.104455 18 H 4.641882 3.598705 3.088090 2.062668 1.093626 19 O 4.538020 4.006563 2.259364 2.288437 1.420495 20 H 2.588786 3.862055 3.898538 4.900249 5.825154 21 H 4.228394 4.550544 4.277989 5.405772 5.825634 22 H 2.637241 4.081508 1.081333 2.109627 3.163706 23 H 4.487400 4.831010 2.211884 3.257112 3.162350 16 17 18 19 20 16 C 0.000000 17 H 2.866166 0.000000 18 H 3.088817 1.806960 0.000000 19 O 1.393181 2.074732 2.062774 0.000000 20 H 4.282866 6.683821 6.284193 5.405396 0.000000 21 H 3.890855 6.680635 6.290032 4.898510 2.279702 22 H 2.212700 3.568702 4.046274 3.258317 3.761381 23 H 1.081444 3.565668 4.046164 2.109832 4.506661 21 22 23 21 H 0.000000 22 H 4.493323 0.000000 23 H 3.751862 2.692562 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815485 0.707551 1.466241 2 6 0 1.103592 1.366515 0.284967 3 6 0 2.080150 0.777050 -0.711614 4 6 0 2.085314 -0.780563 -0.703108 5 6 0 1.102327 -1.366295 0.289133 6 6 0 0.812496 -0.703911 1.467574 7 1 0 0.373987 1.248923 2.299124 8 1 0 0.966837 2.445737 0.235934 9 1 0 1.872518 1.163900 -1.718434 10 1 0 1.893070 -1.179576 -1.708090 11 1 0 0.961293 -2.444933 0.240837 12 1 0 0.367633 -1.241791 2.300991 13 6 0 -0.755943 -0.689811 -0.892093 14 8 0 -1.797834 -1.145087 -0.087939 15 6 0 -2.586921 -0.001781 0.209538 16 6 0 -0.755681 0.693567 -0.888279 17 1 0 -3.496444 -0.000007 -0.417028 18 1 0 -2.851127 -0.005308 1.270765 19 8 0 -1.798135 1.143340 -0.080846 20 1 0 3.090004 -1.136573 -0.436360 21 1 0 3.085535 1.142982 -0.461854 22 1 0 -0.447838 -1.342934 -1.696943 23 1 0 -0.452618 1.349620 -1.692808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529812 0.9988425 0.9273056 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 649.1007488745 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000990 0.000135 -0.000605 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490584528 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000005339 0.000029459 -0.000115973 2 6 0.000034973 -0.000016057 0.000111584 3 6 -0.000045968 -0.000003915 -0.000008154 4 6 0.000048913 -0.000012210 0.000009143 5 6 -0.000028521 -0.000013551 -0.000080675 6 6 -0.000031039 0.000027196 0.000085825 7 1 0.000005855 0.000005907 0.000009014 8 1 -0.000035233 -0.000008107 -0.000013940 9 1 0.000028661 0.000003629 -0.000001489 10 1 -0.000032247 0.000002039 -0.000004645 11 1 0.000033707 -0.000010153 0.000023720 12 1 0.000000226 0.000007145 -0.000005584 13 6 0.000104037 0.000028090 0.000095716 14 8 0.000035328 0.000003269 0.000030195 15 6 0.000022067 -0.000010535 -0.000109891 16 6 -0.000320536 -0.000030742 -0.000038147 17 1 -0.000044369 -0.000013678 0.000019650 18 1 0.000004851 0.000018702 -0.000009354 19 8 0.000212452 -0.000024616 0.000010508 20 1 -0.000001808 -0.000007851 -0.000037146 21 1 0.000003258 -0.000005402 0.000029973 22 1 -0.000047732 0.000021632 -0.000032777 23 1 0.000047786 0.000009749 0.000032446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320536 RMS 0.000060716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179239 RMS 0.000022891 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00026 0.00339 0.00365 0.00537 Eigenvalues --- 0.01347 0.01443 0.01498 0.01602 0.02302 Eigenvalues --- 0.02388 0.02531 0.02835 0.03216 0.03536 Eigenvalues --- 0.03622 0.04080 0.04362 0.04653 0.05188 Eigenvalues --- 0.05191 0.05474 0.07199 0.07202 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09459 Eigenvalues --- 0.09554 0.10130 0.10659 0.10972 0.11802 Eigenvalues --- 0.11867 0.12642 0.14569 0.18601 0.18982 Eigenvalues --- 0.23148 0.25513 0.25809 0.25894 0.28658 Eigenvalues --- 0.29218 0.29885 0.30411 0.31509 0.31909 Eigenvalues --- 0.31972 0.32747 0.33969 0.35266 0.35274 Eigenvalues --- 0.35975 0.36066 0.37334 0.38794 0.39099 Eigenvalues --- 0.41571 0.41593 0.43835 Eigenvectors required to have negative eigenvalues: R6 R15 D72 D70 D64 1 0.56273 0.56047 0.17535 -0.17398 -0.15675 D82 R18 D1 D47 D11 1 0.15610 -0.12384 0.11812 -0.11719 -0.11353 RFO step: Lambda0=1.078284449D-08 Lambda=-4.42362914D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00784690 RMS(Int)= 0.00003598 Iteration 2 RMS(Cart)= 0.00004577 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 -0.00009 0.00000 -0.00023 -0.00023 2.61323 R2 2.66728 0.00000 0.00000 0.00001 0.00001 2.66730 R3 2.05425 0.00001 0.00000 0.00004 0.00004 2.05428 R4 2.86236 0.00000 0.00000 -0.00004 -0.00004 2.86233 R5 2.05783 0.00000 0.00000 -0.00008 -0.00008 2.05775 R6 4.34483 0.00001 0.00000 0.00156 0.00156 4.34639 R7 2.94352 0.00000 0.00000 -0.00003 -0.00003 2.94349 R8 2.07565 0.00000 0.00000 -0.00018 -0.00018 2.07547 R9 2.07619 0.00001 0.00000 0.00008 0.00008 2.07627 R10 2.86210 0.00000 0.00000 0.00006 0.00006 2.86216 R11 2.07540 0.00001 0.00000 0.00019 0.00019 2.07559 R12 2.07638 -0.00001 0.00000 -0.00008 -0.00008 2.07630 R13 2.61266 0.00007 0.00000 0.00024 0.00024 2.61291 R14 2.05770 0.00000 0.00000 0.00007 0.00007 2.05778 R15 4.35298 -0.00001 0.00000 -0.00066 -0.00066 4.35231 R16 2.05434 -0.00001 0.00000 -0.00003 -0.00003 2.05431 R17 2.63173 -0.00004 0.00000 -0.00031 -0.00031 2.63142 R18 2.61422 -0.00004 0.00000 0.00001 0.00000 2.61422 R19 2.04342 0.00000 0.00000 0.00008 0.00008 2.04350 R20 2.68467 -0.00002 0.00000 0.00050 0.00051 2.68518 R21 2.08712 0.00003 0.00000 -0.00003 -0.00003 2.08709 R22 2.06665 -0.00001 0.00000 -0.00001 -0.00001 2.06664 R23 2.68435 0.00000 0.00000 -0.00049 -0.00048 2.68387 R24 2.63273 -0.00018 0.00000 -0.00002 -0.00003 2.63271 R25 2.04363 0.00000 0.00000 -0.00010 -0.00010 2.04354 A1 2.06886 0.00002 0.00000 -0.00016 -0.00018 2.06869 A2 2.09641 -0.00001 0.00000 0.00052 0.00052 2.09693 A3 2.09028 -0.00001 0.00000 0.00006 0.00007 2.09035 A4 2.10698 0.00001 0.00000 -0.00184 -0.00186 2.10512 A5 2.07661 -0.00001 0.00000 0.00057 0.00057 2.07717 A6 1.69909 0.00000 0.00000 0.00088 0.00088 1.69997 A7 2.02309 0.00000 0.00000 0.00079 0.00080 2.02389 A8 1.64258 0.00000 0.00000 0.00221 0.00220 1.64477 A9 1.73710 -0.00001 0.00000 -0.00198 -0.00198 1.73513 A10 1.96893 0.00002 0.00000 0.00032 0.00027 1.96920 A11 1.92213 0.00000 0.00000 0.00086 0.00087 1.92301 A12 1.88682 -0.00001 0.00000 -0.00124 -0.00122 1.88560 A13 1.93673 -0.00001 0.00000 -0.00015 -0.00013 1.93660 A14 1.90581 0.00000 0.00000 -0.00028 -0.00026 1.90555 A15 1.83802 0.00000 0.00000 0.00044 0.00044 1.83845 A16 1.96942 -0.00002 0.00000 -0.00018 -0.00023 1.96919 A17 1.93663 0.00001 0.00000 0.00015 0.00017 1.93680 A18 1.90536 0.00001 0.00000 0.00016 0.00018 1.90554 A19 1.92344 0.00000 0.00000 -0.00083 -0.00081 1.92263 A20 1.88504 0.00001 0.00000 0.00115 0.00116 1.88621 A21 1.83847 -0.00001 0.00000 -0.00042 -0.00043 1.83804 A22 2.10503 0.00000 0.00000 0.00176 0.00175 2.10678 A23 2.02428 -0.00001 0.00000 -0.00083 -0.00082 2.02346 A24 1.64492 0.00001 0.00000 -0.00237 -0.00238 1.64253 A25 2.07744 0.00000 0.00000 -0.00044 -0.00044 2.07700 A26 1.69842 -0.00002 0.00000 -0.00051 -0.00051 1.69791 A27 1.73522 0.00002 0.00000 0.00176 0.00176 1.73698 A28 2.06900 -0.00003 0.00000 0.00020 0.00019 2.06919 A29 2.09021 0.00001 0.00000 -0.00005 -0.00004 2.09016 A30 2.09692 0.00002 0.00000 -0.00045 -0.00045 2.09648 A31 1.78383 -0.00002 0.00000 0.00330 0.00331 1.78714 A32 1.86723 0.00002 0.00000 0.00024 0.00022 1.86744 A33 1.54524 0.00002 0.00000 -0.00109 -0.00108 1.54416 A34 1.90230 0.00000 0.00000 -0.00034 -0.00034 1.90196 A35 2.03253 0.00000 0.00000 -0.00016 -0.00016 2.03237 A36 2.22181 -0.00001 0.00000 -0.00060 -0.00061 2.22121 A37 1.84768 -0.00004 0.00000 0.00002 0.00001 1.84769 A38 1.91761 0.00002 0.00000 0.00011 0.00011 1.91772 A39 1.91217 -0.00001 0.00000 -0.00035 -0.00035 1.91181 A40 1.87289 0.00000 0.00000 0.00015 0.00015 1.87305 A41 1.93003 -0.00002 0.00000 -0.00007 -0.00007 1.92996 A42 1.91773 0.00004 0.00000 -0.00013 -0.00013 1.91760 A43 1.91253 -0.00003 0.00000 0.00030 0.00030 1.91282 A44 1.86947 -0.00001 0.00000 -0.00025 -0.00027 1.86919 A45 1.78734 -0.00005 0.00000 -0.00221 -0.00220 1.78514 A46 1.54624 0.00000 0.00000 0.00039 0.00040 1.54664 A47 1.90106 0.00004 0.00000 0.00048 0.00048 1.90154 A48 2.22012 0.00000 0.00000 0.00061 0.00060 2.22072 A49 2.03197 -0.00001 0.00000 -0.00011 -0.00011 2.03186 A50 1.84806 -0.00001 0.00000 0.00002 0.00001 1.84807 D1 -0.58118 0.00001 0.00000 -0.00072 -0.00071 -0.58189 D2 2.98725 -0.00001 0.00000 0.00039 0.00039 2.98764 D3 1.15110 0.00001 0.00000 0.00203 0.00202 1.15312 D4 2.81133 0.00000 0.00000 -0.00258 -0.00257 2.80877 D5 0.09657 -0.00001 0.00000 -0.00147 -0.00147 0.09510 D6 -1.73958 0.00000 0.00000 0.00017 0.00016 -1.73942 D7 0.00393 0.00000 0.00000 -0.00562 -0.00562 -0.00169 D8 -2.89033 0.00000 0.00000 -0.00419 -0.00419 -2.89452 D9 2.89551 0.00000 0.00000 -0.00370 -0.00370 2.89181 D10 0.00125 0.00000 0.00000 -0.00227 -0.00227 -0.00102 D11 0.54286 0.00000 0.00000 0.01366 0.01366 0.55651 D12 2.71725 0.00000 0.00000 0.01436 0.01435 2.73160 D13 -1.56638 0.00000 0.00000 0.01465 0.01465 -1.55173 D14 -3.01313 0.00001 0.00000 0.01256 0.01256 -3.00057 D15 -0.83874 0.00002 0.00000 0.01326 0.01325 -0.82548 D16 1.16082 0.00001 0.00000 0.01355 0.01356 1.17438 D17 -1.22108 0.00000 0.00000 0.01160 0.01161 -1.20947 D18 0.95332 0.00001 0.00000 0.01230 0.01230 0.96562 D19 2.95287 0.00000 0.00000 0.01260 0.01261 2.96548 D20 -1.00042 -0.00001 0.00000 0.00837 0.00837 -0.99205 D21 0.99850 0.00000 0.00000 0.00784 0.00784 1.00634 D22 3.03648 -0.00001 0.00000 0.00763 0.00763 3.04411 D23 1.12392 0.00000 0.00000 0.00707 0.00705 1.13097 D24 3.12283 0.00001 0.00000 0.00653 0.00652 3.12935 D25 -1.12237 0.00000 0.00000 0.00632 0.00631 -1.11606 D26 -3.11458 0.00000 0.00000 0.00804 0.00804 -3.10654 D27 -1.11566 0.00001 0.00000 0.00751 0.00750 -1.10816 D28 0.92232 0.00000 0.00000 0.00730 0.00730 0.92962 D29 0.01068 0.00000 0.00000 -0.01849 -0.01849 -0.00781 D30 2.17908 -0.00001 0.00000 -0.01960 -0.01960 2.15948 D31 -2.08545 -0.00001 0.00000 -0.01993 -0.01993 -2.10538 D32 -2.15571 -0.00001 0.00000 -0.01975 -0.01974 -2.17545 D33 0.01269 -0.00002 0.00000 -0.02086 -0.02086 -0.00817 D34 2.03134 -0.00002 0.00000 -0.02119 -0.02118 2.01016 D35 2.10905 -0.00001 0.00000 -0.02003 -0.02004 2.08901 D36 -2.00573 -0.00002 0.00000 -0.02115 -0.02115 -2.02689 D37 0.01292 -0.00001 0.00000 -0.02148 -0.02148 -0.00856 D38 -0.55822 0.00001 0.00000 0.01350 0.01350 -0.54473 D39 2.99735 0.00001 0.00000 0.01237 0.01237 3.00972 D40 1.20599 -0.00001 0.00000 0.01177 0.01176 1.21775 D41 -2.73385 0.00001 0.00000 0.01407 0.01407 -2.71978 D42 0.82172 0.00002 0.00000 0.01294 0.01294 0.83467 D43 -0.96963 0.00000 0.00000 0.01234 0.01234 -0.95730 D44 1.54953 0.00001 0.00000 0.01437 0.01437 1.56391 D45 -1.17808 0.00002 0.00000 0.01325 0.01324 -1.16484 D46 -2.96943 0.00000 0.00000 0.01264 0.01263 -2.95680 D47 0.58086 0.00000 0.00000 -0.00053 -0.00054 0.58032 D48 -2.80905 0.00000 0.00000 -0.00190 -0.00191 -2.81096 D49 -2.98708 -0.00001 0.00000 0.00056 0.00056 -2.98652 D50 -0.09381 -0.00001 0.00000 -0.00081 -0.00081 -0.09462 D51 -1.15332 0.00000 0.00000 0.00219 0.00220 -1.15112 D52 1.73995 0.00000 0.00000 0.00082 0.00083 1.74078 D53 -3.12820 0.00000 0.00000 0.00580 0.00581 -3.12238 D54 -1.13029 0.00000 0.00000 0.00695 0.00696 -1.12333 D55 1.11696 -0.00001 0.00000 0.00595 0.00596 1.12292 D56 -1.00551 0.00000 0.00000 0.00705 0.00705 -0.99846 D57 0.99240 0.00000 0.00000 0.00819 0.00820 1.00060 D58 -3.04354 -0.00001 0.00000 0.00720 0.00720 -3.03634 D59 1.10886 0.00000 0.00000 0.00689 0.00690 1.11576 D60 3.10677 0.00000 0.00000 0.00804 0.00805 3.11482 D61 -0.92917 -0.00001 0.00000 0.00704 0.00704 -0.92212 D62 2.15591 0.00001 0.00000 0.00374 0.00373 2.15964 D63 0.18391 0.00000 0.00000 0.00207 0.00207 0.18597 D64 -2.47797 0.00002 0.00000 0.00415 0.00416 -2.47381 D65 0.00467 -0.00001 0.00000 -0.00958 -0.00957 -0.00490 D66 -1.91644 0.00004 0.00000 -0.00713 -0.00713 -1.92357 D67 1.77832 -0.00002 0.00000 -0.00897 -0.00898 1.76934 D68 1.92124 -0.00002 0.00000 -0.00582 -0.00582 1.91543 D69 0.00013 0.00003 0.00000 -0.00338 -0.00338 -0.00325 D70 -2.58829 -0.00003 0.00000 -0.00522 -0.00522 -2.59352 D71 -1.76655 -0.00004 0.00000 -0.00803 -0.00803 -1.77457 D72 2.59552 0.00001 0.00000 -0.00559 -0.00558 2.58994 D73 0.00710 -0.00005 0.00000 -0.00743 -0.00743 -0.00033 D74 1.78814 0.00003 0.00000 -0.00014 -0.00014 1.78800 D75 -2.37140 0.00002 0.00000 -0.00038 -0.00038 -2.37178 D76 -0.29627 -0.00002 0.00000 -0.00013 -0.00013 -0.29640 D77 0.29641 0.00004 0.00000 -0.00194 -0.00194 0.29447 D78 -1.78792 0.00000 0.00000 -0.00209 -0.00208 -1.79001 D79 2.37131 0.00002 0.00000 -0.00211 -0.00211 2.36920 D80 -2.15984 -0.00002 0.00000 0.00433 0.00434 -2.15549 D81 -0.18415 -0.00004 0.00000 0.00320 0.00319 -0.18096 D82 2.47122 0.00001 0.00000 0.00505 0.00505 2.47627 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.035717 0.001800 NO RMS Displacement 0.007847 0.001200 NO Predicted change in Energy=-2.225555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783082 0.703639 1.529892 2 6 0 1.104800 1.365858 0.359306 3 6 0 2.116096 0.781069 -0.604827 4 6 0 2.115061 -0.776548 -0.610488 5 6 0 1.110582 -1.366969 0.357193 6 6 0 0.787158 -0.707828 1.528842 7 1 0 0.314526 1.241401 2.350265 8 1 0 0.964828 2.444478 0.307118 9 1 0 1.949535 1.177715 -1.615356 10 1 0 1.939722 -1.165843 -1.622461 11 1 0 0.975550 -2.446181 0.303980 12 1 0 0.322503 -1.249341 2.348983 13 6 0 -0.717554 -0.693256 -0.871023 14 8 0 -1.781936 -1.143293 -0.094120 15 6 0 -2.578905 0.002193 0.173777 16 6 0 -0.715675 0.690127 -0.873296 17 1 0 -3.470194 0.000437 -0.478443 18 1 0 -2.873312 0.004744 1.227020 19 8 0 -1.782017 1.145274 -0.100850 20 1 0 3.113296 -1.139200 -0.329023 21 1 0 3.112336 1.140314 -0.312207 22 1 0 -0.389622 -1.349792 -1.665245 23 1 0 -0.385578 1.342749 -1.669869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382862 0.000000 3 C 2.517925 1.514679 0.000000 4 C 2.923414 2.559499 1.557628 0.000000 5 C 2.402061 2.732833 2.559415 1.514590 0.000000 6 C 1.411473 2.401850 2.921546 2.518885 1.382690 7 H 1.087081 2.145679 3.491436 4.010001 3.377815 8 H 2.135119 1.088916 2.219007 3.541193 3.814562 9 H 3.387912 2.155984 1.098290 2.203702 3.327192 10 H 3.843190 3.321747 2.203895 1.098355 2.155679 11 H 3.385450 3.814631 3.541457 2.218651 1.088929 12 H 2.167296 3.377879 4.008059 3.492172 2.145258 13 C 3.157153 3.012413 3.205318 2.845791 2.303146 14 O 3.553575 3.851581 4.377060 3.948130 2.936047 15 C 3.692429 3.932389 4.822438 4.822326 3.939613 16 C 2.832273 2.300011 2.845923 3.198949 3.013463 17 H 4.755866 4.847346 5.641985 5.640587 4.852998 18 H 3.734890 4.293126 5.371456 5.373148 4.302279 19 O 3.071497 2.931572 3.947395 4.374969 3.858535 20 H 3.504500 3.283773 2.181263 1.098731 2.129233 21 H 3.001573 2.128850 1.098715 2.181258 3.277435 22 H 3.975011 3.702277 3.455963 2.777510 2.518166 23 H 3.465934 2.517799 2.776359 3.444837 3.700006 6 7 8 9 10 6 C 0.000000 7 H 2.167397 0.000000 8 H 3.385441 2.458605 0.000000 9 H 3.846085 4.289925 2.504045 0.000000 10 H 3.386575 4.921243 4.208100 2.343588 0.000000 11 H 2.134866 4.268782 4.890673 4.214869 2.506006 12 H 1.087094 2.490756 4.269204 4.924816 4.288908 13 C 2.832617 3.896765 3.750173 3.341844 2.801626 14 O 3.069834 4.007111 4.536277 4.650281 4.023316 15 C 3.697392 3.826836 4.305878 5.008953 5.000876 16 C 3.159596 3.428784 2.700966 2.809224 3.325207 17 H 4.759818 4.885251 5.124438 5.661449 5.651210 18 H 3.741376 3.599071 4.640026 5.719686 5.714465 19 O 3.562378 3.226871 3.065866 4.027314 4.637661 20 H 3.008100 4.547412 4.226504 2.894319 1.746701 21 H 3.494502 3.863511 2.587701 1.746912 2.900025 22 H 3.463975 4.830572 4.485670 3.444188 2.336988 23 H 3.976421 4.081897 2.635503 2.341572 3.420862 11 12 13 14 15 11 H 0.000000 12 H 2.457832 0.000000 13 C 2.705546 3.429196 0.000000 14 O 3.075667 3.226246 1.392488 0.000000 15 C 4.318059 3.836148 2.244968 1.420938 0.000000 16 C 3.752685 3.901593 1.383386 2.259526 2.245270 17 H 5.134468 4.892937 2.865721 2.075099 1.104441 18 H 4.655403 3.611754 3.088087 2.062644 1.093619 19 O 4.546055 4.020556 2.259743 2.288577 1.420241 20 H 2.584347 3.869415 3.894616 4.900866 5.827240 21 H 4.220011 4.536028 4.282792 5.405212 5.824235 22 H 2.635073 4.078142 1.081373 2.109411 3.162724 23 H 4.483831 4.834406 2.212166 3.257792 3.163353 16 17 18 19 20 16 C 0.000000 17 H 2.866871 0.000000 18 H 3.088118 1.806900 0.000000 19 O 1.393168 2.074407 2.062758 0.000000 20 H 4.278281 6.683070 6.290417 5.406937 0.000000 21 H 3.895017 6.682563 6.283846 4.898917 2.279576 22 H 2.212411 3.566726 4.045822 3.257522 3.755033 23 H 1.081392 3.568775 4.046115 2.109706 4.494447 21 22 23 21 H 0.000000 22 H 4.505002 0.000000 23 H 3.757608 2.692548 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812423 0.700086 1.469465 2 6 0 1.099527 1.365662 0.291803 3 6 0 2.082688 0.784157 -0.702932 4 6 0 2.082441 -0.773440 -0.712765 5 6 0 1.106915 -1.367144 0.282145 6 6 0 0.817330 -0.711369 1.464486 7 1 0 0.367616 1.235324 2.304576 8 1 0 0.957436 2.444322 0.246622 9 1 0 1.886540 1.183395 -1.707111 10 1 0 1.877957 -1.160141 -1.720253 11 1 0 0.971052 -2.446304 0.229972 12 1 0 0.377076 -1.255400 2.296340 13 6 0 -0.756608 -0.691403 -0.890517 14 8 0 -1.797650 -1.144255 -0.084181 15 6 0 -2.587183 -0.000041 0.209890 16 6 0 -0.755642 0.691982 -0.889109 17 1 0 -3.497078 -0.000664 -0.416114 18 1 0 -2.850809 -0.000517 1.271259 19 8 0 -1.799326 1.144321 -0.084728 20 1 0 3.088667 -1.136156 -0.461454 21 1 0 3.086803 1.143303 -0.438465 22 1 0 -0.451532 -1.345581 -1.695717 23 1 0 -0.449270 1.346964 -1.693188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528396 0.9985833 0.9270931 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 649.0663228857 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001899 -0.000110 -0.000352 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585379 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021608 0.000031821 -0.000065441 2 6 -0.000015019 -0.000027898 0.000042470 3 6 -0.000023755 0.000017137 -0.000000459 4 6 0.000011315 -0.000011401 -0.000003742 5 6 0.000015350 -0.000021305 0.000015326 6 6 -0.000041471 0.000005488 0.000023397 7 1 -0.000005376 -0.000002243 -0.000000967 8 1 0.000013399 0.000000523 0.000019283 9 1 -0.000005476 -0.000006361 -0.000000924 10 1 -0.000000859 -0.000006942 -0.000001854 11 1 -0.000007732 -0.000002826 0.000003446 12 1 -0.000007729 0.000001088 -0.000006826 13 6 0.000062685 0.000052705 -0.000088496 14 8 -0.000045451 0.000133896 0.000069832 15 6 -0.000020096 -0.000189863 -0.000073518 16 6 -0.000210743 -0.000049289 0.000028979 17 1 -0.000045632 -0.000031602 0.000012597 18 1 -0.000001784 0.000022517 0.000000496 19 8 0.000295632 0.000077465 0.000042870 20 1 -0.000005553 0.000000301 -0.000004841 21 1 0.000002249 0.000011729 -0.000004393 22 1 0.000039773 0.000007766 0.000007645 23 1 -0.000025335 -0.000012704 -0.000014880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295632 RMS 0.000059551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141175 RMS 0.000025581 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00061 0.00311 0.00364 0.00531 Eigenvalues --- 0.01345 0.01444 0.01497 0.01602 0.02302 Eigenvalues --- 0.02413 0.02538 0.02835 0.03215 0.03536 Eigenvalues --- 0.03624 0.04080 0.04362 0.04652 0.05188 Eigenvalues --- 0.05191 0.05475 0.07193 0.07206 0.07505 Eigenvalues --- 0.07544 0.07949 0.08525 0.09194 0.09492 Eigenvalues --- 0.09589 0.10150 0.10659 0.10982 0.11803 Eigenvalues --- 0.11867 0.12660 0.14569 0.18603 0.18982 Eigenvalues --- 0.23170 0.25514 0.25825 0.25894 0.28659 Eigenvalues --- 0.29249 0.29885 0.30411 0.31509 0.31910 Eigenvalues --- 0.31979 0.32750 0.33971 0.35266 0.35274 Eigenvalues --- 0.35975 0.36066 0.37355 0.38794 0.39103 Eigenvalues --- 0.41572 0.41596 0.43835 Eigenvectors required to have negative eigenvalues: R6 R15 D70 D72 D82 1 0.56224 0.56115 -0.17467 0.17434 0.15741 D64 R18 D1 D47 D11 1 -0.15678 -0.12377 0.11780 -0.11730 -0.11229 RFO step: Lambda0=2.216911502D-08 Lambda=-2.18796525D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338571 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61323 -0.00006 0.00000 -0.00015 -0.00015 2.61308 R2 2.66730 0.00000 0.00000 -0.00005 -0.00005 2.66725 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86233 -0.00001 0.00000 -0.00009 -0.00009 2.86224 R5 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R6 4.34639 0.00000 0.00000 0.00147 0.00147 4.34786 R7 2.94349 0.00002 0.00000 0.00006 0.00006 2.94355 R8 2.07547 0.00000 0.00000 0.00006 0.00006 2.07553 R9 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 R10 2.86216 0.00000 0.00000 0.00009 0.00009 2.86225 R11 2.07559 0.00000 0.00000 -0.00006 -0.00006 2.07553 R12 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 R13 2.61291 0.00001 0.00000 0.00013 0.00013 2.61303 R14 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R15 4.35231 -0.00002 0.00000 -0.00291 -0.00291 4.34941 R16 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05429 R17 2.63142 0.00001 0.00000 0.00066 0.00066 2.63208 R18 2.61422 -0.00007 0.00000 -0.00002 -0.00002 2.61420 R19 2.04350 0.00000 0.00000 0.00003 0.00003 2.04353 R20 2.68518 -0.00012 0.00000 -0.00088 -0.00088 2.68430 R21 2.08709 0.00003 0.00000 0.00014 0.00014 2.08723 R22 2.06664 0.00000 0.00000 -0.00006 -0.00006 2.06658 R23 2.68387 0.00013 0.00000 0.00074 0.00074 2.68461 R24 2.63271 -0.00014 0.00000 -0.00066 -0.00066 2.63204 R25 2.04354 0.00000 0.00000 0.00002 0.00002 2.04355 A1 2.06869 0.00002 0.00000 0.00025 0.00024 2.06893 A2 2.09693 -0.00001 0.00000 -0.00025 -0.00025 2.09669 A3 2.09035 -0.00001 0.00000 -0.00011 -0.00011 2.09024 A4 2.10512 0.00001 0.00000 0.00088 0.00088 2.10600 A5 2.07717 -0.00001 0.00000 -0.00022 -0.00022 2.07695 A6 1.69997 -0.00001 0.00000 -0.00113 -0.00113 1.69884 A7 2.02389 0.00000 0.00000 -0.00019 -0.00019 2.02370 A8 1.64477 0.00001 0.00000 -0.00085 -0.00085 1.64392 A9 1.73513 0.00001 0.00000 0.00091 0.00091 1.73604 A10 1.96920 0.00000 0.00000 -0.00004 -0.00005 1.96915 A11 1.92301 0.00000 0.00000 -0.00025 -0.00025 1.92276 A12 1.88560 0.00000 0.00000 0.00038 0.00038 1.88598 A13 1.93660 0.00000 0.00000 0.00006 0.00007 1.93667 A14 1.90555 0.00000 0.00000 0.00005 0.00005 1.90560 A15 1.83845 0.00000 0.00000 -0.00020 -0.00020 1.83826 A16 1.96919 -0.00001 0.00000 0.00003 0.00002 1.96921 A17 1.93680 0.00001 0.00000 -0.00011 -0.00010 1.93670 A18 1.90554 0.00001 0.00000 0.00003 0.00003 1.90557 A19 1.92263 0.00000 0.00000 0.00014 0.00014 1.92277 A20 1.88621 0.00001 0.00000 -0.00028 -0.00028 1.88592 A21 1.83804 0.00000 0.00000 0.00020 0.00020 1.83824 A22 2.10678 0.00001 0.00000 -0.00073 -0.00073 2.10605 A23 2.02346 0.00000 0.00000 0.00022 0.00022 2.02368 A24 1.64253 0.00000 0.00000 0.00122 0.00122 1.64376 A25 2.07700 0.00000 0.00000 0.00003 0.00003 2.07703 A26 1.69791 -0.00002 0.00000 0.00059 0.00059 1.69850 A27 1.73698 0.00001 0.00000 -0.00069 -0.00068 1.73630 A28 2.06919 -0.00001 0.00000 -0.00025 -0.00025 2.06894 A29 2.09016 0.00001 0.00000 0.00009 0.00009 2.09026 A30 2.09648 0.00001 0.00000 0.00021 0.00021 2.09669 A31 1.78714 -0.00004 0.00000 -0.00164 -0.00164 1.78550 A32 1.86744 0.00003 0.00000 0.00076 0.00075 1.86820 A33 1.54416 0.00000 0.00000 0.00143 0.00144 1.54559 A34 1.90196 -0.00002 0.00000 -0.00037 -0.00037 1.90159 A35 2.03237 0.00002 0.00000 0.00008 0.00008 2.03245 A36 2.22121 0.00001 0.00000 -0.00013 -0.00013 2.22108 A37 1.84769 0.00002 0.00000 -0.00013 -0.00013 1.84756 A38 1.91772 0.00001 0.00000 0.00017 0.00017 1.91789 A39 1.91181 0.00001 0.00000 0.00051 0.00051 1.91232 A40 1.87305 -0.00004 0.00000 -0.00033 -0.00033 1.87271 A41 1.92996 -0.00002 0.00000 -0.00003 -0.00003 1.92994 A42 1.91760 0.00006 0.00000 0.00038 0.00038 1.91798 A43 1.91282 -0.00002 0.00000 -0.00071 -0.00071 1.91212 A44 1.86919 -0.00001 0.00000 -0.00065 -0.00066 1.86854 A45 1.78514 -0.00007 0.00000 -0.00003 -0.00003 1.78511 A46 1.54664 0.00003 0.00000 -0.00068 -0.00068 1.54596 A47 1.90154 0.00005 0.00000 0.00012 0.00012 1.90166 A48 2.22072 -0.00002 0.00000 0.00007 0.00007 2.22079 A49 2.03186 0.00000 0.00000 0.00060 0.00060 2.03245 A50 1.84807 -0.00002 0.00000 -0.00061 -0.00062 1.84745 D1 -0.58189 0.00000 0.00000 0.00073 0.00073 -0.58115 D2 2.98764 0.00000 0.00000 -0.00045 -0.00045 2.98719 D3 1.15312 0.00000 0.00000 -0.00077 -0.00077 1.15234 D4 2.80877 0.00001 0.00000 0.00125 0.00125 2.81002 D5 0.09510 0.00000 0.00000 0.00007 0.00007 0.09517 D6 -1.73942 0.00001 0.00000 -0.00025 -0.00026 -1.73967 D7 -0.00169 0.00001 0.00000 0.00175 0.00175 0.00006 D8 -2.89452 0.00001 0.00000 0.00147 0.00147 -2.89305 D9 2.89181 0.00001 0.00000 0.00122 0.00122 2.89302 D10 -0.00102 0.00000 0.00000 0.00094 0.00094 -0.00009 D11 0.55651 -0.00001 0.00000 -0.00578 -0.00578 0.55073 D12 2.73160 -0.00001 0.00000 -0.00592 -0.00592 2.72568 D13 -1.55173 -0.00001 0.00000 -0.00607 -0.00607 -1.55780 D14 -3.00057 -0.00001 0.00000 -0.00465 -0.00465 -3.00522 D15 -0.82548 -0.00001 0.00000 -0.00479 -0.00479 -0.83027 D16 1.17438 -0.00001 0.00000 -0.00494 -0.00494 1.16943 D17 -1.20947 0.00000 0.00000 -0.00409 -0.00409 -1.21356 D18 0.96562 0.00000 0.00000 -0.00423 -0.00423 0.96139 D19 2.96548 0.00000 0.00000 -0.00439 -0.00439 2.96109 D20 -0.99205 -0.00002 0.00000 -0.00416 -0.00415 -0.99620 D21 1.00634 0.00000 0.00000 -0.00428 -0.00428 1.00206 D22 3.04411 -0.00001 0.00000 -0.00383 -0.00383 3.04028 D23 1.13097 -0.00001 0.00000 -0.00361 -0.00361 1.12735 D24 3.12935 0.00001 0.00000 -0.00374 -0.00374 3.12561 D25 -1.11606 0.00000 0.00000 -0.00329 -0.00329 -1.11935 D26 -3.10654 -0.00001 0.00000 -0.00385 -0.00385 -3.11039 D27 -1.10816 0.00001 0.00000 -0.00397 -0.00397 -1.11213 D28 0.92962 0.00000 0.00000 -0.00352 -0.00352 0.92610 D29 -0.00781 0.00000 0.00000 0.00761 0.00761 -0.00020 D30 2.15948 0.00000 0.00000 0.00773 0.00773 2.16721 D31 -2.10538 0.00000 0.00000 0.00793 0.00793 -2.09745 D32 -2.17545 0.00000 0.00000 0.00792 0.00792 -2.16753 D33 -0.00817 0.00000 0.00000 0.00804 0.00804 -0.00012 D34 2.01016 0.00000 0.00000 0.00824 0.00824 2.01840 D35 2.08901 0.00000 0.00000 0.00810 0.00809 2.09710 D36 -2.02689 0.00000 0.00000 0.00822 0.00822 -2.01867 D37 -0.00856 0.00000 0.00000 0.00842 0.00842 -0.00014 D38 -0.54473 0.00001 0.00000 -0.00566 -0.00566 -0.55038 D39 3.00972 -0.00001 0.00000 -0.00445 -0.00445 3.00527 D40 1.21775 -0.00002 0.00000 -0.00434 -0.00435 1.21341 D41 -2.71978 0.00001 0.00000 -0.00564 -0.00564 -2.72542 D42 0.83467 0.00000 0.00000 -0.00443 -0.00443 0.83023 D43 -0.95730 -0.00001 0.00000 -0.00433 -0.00433 -0.96163 D44 1.56391 0.00001 0.00000 -0.00579 -0.00579 1.55811 D45 -1.16484 0.00000 0.00000 -0.00458 -0.00458 -1.16942 D46 -2.95680 -0.00001 0.00000 -0.00448 -0.00448 -2.96128 D47 0.58032 -0.00001 0.00000 0.00062 0.00062 0.58094 D48 -2.81096 -0.00001 0.00000 0.00088 0.00088 -2.81008 D49 -2.98652 0.00000 0.00000 -0.00059 -0.00059 -2.98711 D50 -0.09462 0.00000 0.00000 -0.00033 -0.00033 -0.09495 D51 -1.15112 0.00000 0.00000 -0.00103 -0.00103 -1.15215 D52 1.74078 0.00000 0.00000 -0.00077 -0.00077 1.74001 D53 -3.12238 0.00002 0.00000 -0.00268 -0.00267 -3.12506 D54 -1.12333 -0.00002 0.00000 -0.00351 -0.00351 -1.12684 D55 1.12292 -0.00001 0.00000 -0.00296 -0.00296 1.11996 D56 -0.99846 0.00002 0.00000 -0.00309 -0.00309 -1.00154 D57 1.00060 -0.00001 0.00000 -0.00392 -0.00392 0.99668 D58 -3.03634 0.00000 0.00000 -0.00337 -0.00337 -3.03971 D59 1.11576 0.00001 0.00000 -0.00307 -0.00306 1.11270 D60 3.11482 -0.00002 0.00000 -0.00390 -0.00390 3.11091 D61 -0.92212 -0.00001 0.00000 -0.00335 -0.00335 -0.92547 D62 2.15964 0.00001 0.00000 -0.00025 -0.00025 2.15938 D63 0.18597 0.00001 0.00000 -0.00020 -0.00019 0.18578 D64 -2.47381 -0.00001 0.00000 0.00056 0.00057 -2.47325 D65 -0.00490 0.00001 0.00000 0.00463 0.00463 -0.00027 D66 -1.92357 0.00008 0.00000 0.00492 0.00492 -1.91865 D67 1.76934 0.00003 0.00000 0.00320 0.00320 1.77254 D68 1.91543 -0.00003 0.00000 0.00294 0.00294 1.91837 D69 -0.00325 0.00003 0.00000 0.00323 0.00323 -0.00001 D70 -2.59352 -0.00002 0.00000 0.00151 0.00151 -2.59201 D71 -1.77457 -0.00001 0.00000 0.00214 0.00214 -1.77243 D72 2.58994 0.00005 0.00000 0.00243 0.00243 2.59237 D73 -0.00033 0.00001 0.00000 0.00070 0.00070 0.00038 D74 1.78800 0.00003 0.00000 -0.00239 -0.00239 1.78561 D75 -2.37178 0.00002 0.00000 -0.00199 -0.00199 -2.37377 D76 -0.29640 -0.00002 0.00000 -0.00275 -0.00275 -0.29915 D77 0.29447 0.00004 0.00000 0.00465 0.00465 0.29913 D78 -1.79001 0.00001 0.00000 0.00443 0.00444 -1.78557 D79 2.36920 0.00001 0.00000 0.00468 0.00468 2.37388 D80 -2.15549 -0.00001 0.00000 -0.00407 -0.00407 -2.15956 D81 -0.18096 -0.00004 0.00000 -0.00477 -0.00477 -0.18573 D82 2.47627 0.00000 0.00000 -0.00343 -0.00342 2.47284 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.014408 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-1.082933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784734 0.704436 1.529793 2 6 0 1.107014 1.366245 0.359223 3 6 0 2.115259 0.780017 -0.607156 4 6 0 2.115946 -0.777639 -0.608530 5 6 0 1.108436 -1.366544 0.356994 6 6 0 0.785435 -0.707009 1.528618 7 1 0 0.317668 1.243142 2.350395 8 1 0 0.969026 2.445157 0.307577 9 1 0 1.944070 1.173771 -1.618077 10 1 0 1.944979 -1.169791 -1.620114 11 1 0 0.971484 -2.445495 0.303452 12 1 0 0.318981 -1.247566 2.348355 13 6 0 -0.716502 -0.691221 -0.872207 14 8 0 -1.780920 -1.144364 -0.096528 15 6 0 -2.578785 -0.000631 0.173705 16 6 0 -0.716632 0.692154 -0.871037 17 1 0 -3.468714 -0.000248 -0.480494 18 1 0 -2.875499 -0.001417 1.226271 19 8 0 -1.781102 1.143871 -0.094640 20 1 0 3.113394 -1.138449 -0.321983 21 1 0 3.112336 1.141229 -0.319832 22 1 0 -0.387927 -1.345201 -1.668291 23 1 0 -0.388402 1.347298 -1.666323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382784 0.000000 3 C 2.518444 1.514631 0.000000 4 C 2.922515 2.559439 1.557657 0.000000 5 C 2.401916 2.732790 2.559492 1.514635 0.000000 6 C 1.411446 2.401933 2.922535 2.518461 1.382758 7 H 1.087080 2.145458 3.491837 4.009064 3.377784 8 H 2.134921 1.088926 2.218846 3.541340 3.814570 9 H 3.387244 2.155788 1.098321 2.203799 3.324513 10 H 3.844582 3.324370 2.203822 1.098324 2.155799 11 H 3.385388 3.814556 3.541377 2.218838 1.088925 12 H 2.167321 3.377818 4.009084 3.491859 2.145441 13 C 3.157716 3.012441 3.202135 2.846007 2.301607 14 O 3.556060 3.853703 4.375407 3.947428 2.933159 15 C 3.694503 3.935465 4.822158 4.822461 3.936358 16 C 2.831649 2.300788 2.845516 3.201983 3.012834 17 H 4.757063 4.848681 5.639646 5.639960 4.849583 18 H 3.740007 4.299149 5.373989 5.374340 4.300111 19 O 3.068452 2.932005 3.946731 4.375301 3.854295 20 H 3.499709 3.280716 2.181310 1.098725 2.129059 21 H 3.004935 2.129099 1.098723 2.181329 3.280645 22 H 3.975410 3.701027 3.450869 2.777517 2.518202 23 H 3.464777 2.517829 2.777042 3.450513 3.701253 6 7 8 9 10 6 C 0.000000 7 H 2.167306 0.000000 8 H 3.385380 2.458092 0.000000 9 H 3.844666 4.289378 2.505049 0.000000 10 H 3.387214 4.922939 4.211452 2.343564 0.000000 11 H 2.134943 4.268899 4.890655 4.211565 2.505038 12 H 1.087083 2.490709 4.268904 4.923045 4.289366 13 C 2.831965 3.898260 3.750969 3.333641 2.805686 14 O 3.068967 4.011445 4.539842 4.643749 4.025454 15 C 3.694962 3.830717 4.311238 5.004590 5.004914 16 C 3.157881 3.427972 2.702517 2.805237 3.333486 17 H 4.757502 4.888418 5.127825 5.654258 5.654612 18 H 3.740550 3.606784 4.648666 5.718358 5.718742 19 O 3.556380 3.223800 3.068929 4.024755 4.643682 20 H 3.005039 4.541990 4.223375 2.897161 1.746802 21 H 3.499603 3.866610 2.586049 1.746810 2.897287 22 H 3.464722 4.831896 4.484662 3.433067 2.339987 23 H 3.975641 4.079633 2.635183 2.339415 3.432571 11 12 13 14 15 11 H 0.000000 12 H 2.458134 0.000000 13 C 2.703507 3.428377 0.000000 14 O 3.070611 3.224545 1.392839 0.000000 15 C 4.312610 3.831579 2.244759 1.420472 0.000000 16 C 3.751533 3.898653 1.383376 2.259506 2.244784 17 H 5.129246 4.889256 2.864533 2.074869 1.104513 18 H 4.650203 3.607861 3.088803 2.062578 1.093588 19 O 4.540788 4.012175 2.259546 2.288236 1.420632 20 H 2.585984 3.866699 3.894980 4.899508 5.825912 21 H 4.223307 4.541849 4.280537 5.405345 5.825486 22 H 2.635606 4.079547 1.081388 2.109787 3.162385 23 H 4.484928 4.832324 2.212200 3.257566 3.162340 16 17 18 19 20 16 C 0.000000 17 H 2.864594 0.000000 18 H 3.088761 1.806918 0.000000 19 O 1.392816 2.075072 2.062570 0.000000 20 H 4.280382 6.681674 6.289417 5.405253 0.000000 21 H 3.894418 6.681242 6.288898 4.898617 2.279680 22 H 2.212346 3.565250 4.046265 3.257728 3.756933 23 H 1.081401 3.565163 4.046206 2.109782 4.499863 21 22 23 21 H 0.000000 22 H 4.500280 0.000000 23 H 3.756418 2.692499 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813796 0.705168 1.467052 2 6 0 1.102438 1.366294 0.287354 3 6 0 2.082462 0.779397 -0.707238 4 6 0 2.082911 -0.778260 -0.707778 5 6 0 1.103447 -1.366496 0.286581 6 6 0 0.814284 -0.706278 1.466630 7 1 0 0.370539 1.244387 2.300424 8 1 0 0.963163 2.445198 0.239098 9 1 0 1.882385 1.172626 -1.713045 10 1 0 1.882936 -1.170938 -1.713824 11 1 0 0.964877 -2.445456 0.237582 12 1 0 0.371475 -1.246322 2.299711 13 6 0 -0.755926 -0.691580 -0.890116 14 8 0 -1.797705 -1.144148 -0.083965 15 6 0 -2.587341 -0.000154 0.208426 16 6 0 -0.755846 0.691796 -0.889701 17 1 0 -3.495675 0.000002 -0.419967 18 1 0 -2.853729 -0.000325 1.269073 19 8 0 -1.797540 1.144088 -0.083325 20 1 0 3.088125 -1.139058 -0.449774 21 1 0 3.087420 1.140622 -0.448841 22 1 0 -0.450414 -1.346039 -1.694943 23 1 0 -0.450488 1.346460 -1.694436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532236 0.9989075 0.9273322 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 649.1212373386 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001416 0.000112 0.000350 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586476 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000002189 0.000005657 -0.000001406 2 6 0.000004496 0.000002738 0.000009445 3 6 -0.000000357 0.000000529 -0.000001526 4 6 -0.000005537 -0.000006127 -0.000001430 5 6 -0.000000189 0.000000649 0.000006431 6 6 -0.000005724 -0.000002293 -0.000007190 7 1 -0.000000168 0.000000115 -0.000000424 8 1 0.000004016 0.000000777 0.000002431 9 1 -0.000000652 0.000000121 -0.000001205 10 1 -0.000002887 0.000000942 -0.000000324 11 1 0.000001395 -0.000000661 0.000004191 12 1 -0.000002787 0.000001641 -0.000002364 13 6 -0.000036252 0.000006590 -0.000007520 14 8 0.000069121 -0.000036330 0.000023501 15 6 0.000004054 0.000059584 -0.000015442 16 6 -0.000002277 -0.000004559 -0.000021122 17 1 0.000000653 0.000010578 0.000000391 18 1 -0.000000329 -0.000008231 0.000003404 19 8 -0.000021328 -0.000036738 0.000021012 20 1 -0.000001082 -0.000003255 -0.000003776 21 1 -0.000001862 0.000001466 -0.000001181 22 1 -0.000002593 0.000007712 -0.000005194 23 1 0.000002478 -0.000000905 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069121 RMS 0.000014912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039510 RMS 0.000006934 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00054 0.00299 0.00350 0.00538 Eigenvalues --- 0.01345 0.01443 0.01496 0.01602 0.02302 Eigenvalues --- 0.02421 0.02540 0.02831 0.03214 0.03526 Eigenvalues --- 0.03624 0.04079 0.04362 0.04649 0.05185 Eigenvalues --- 0.05191 0.05474 0.07154 0.07204 0.07505 Eigenvalues --- 0.07530 0.07952 0.08525 0.09188 0.09494 Eigenvalues --- 0.09596 0.10157 0.10659 0.10986 0.11803 Eigenvalues --- 0.11867 0.12663 0.14570 0.18602 0.18975 Eigenvalues --- 0.23162 0.25513 0.25827 0.25894 0.28659 Eigenvalues --- 0.29238 0.29885 0.30411 0.31509 0.31910 Eigenvalues --- 0.31975 0.32752 0.33972 0.35266 0.35274 Eigenvalues --- 0.35975 0.36066 0.37345 0.38794 0.39102 Eigenvalues --- 0.41572 0.41596 0.43836 Eigenvectors required to have negative eigenvalues: R15 R6 D72 D70 D64 1 0.56232 0.56082 0.17524 -0.17417 -0.15669 D82 R18 D47 D1 D11 1 0.15585 -0.12369 -0.11762 0.11754 -0.11268 RFO step: Lambda0=1.768706851D-09 Lambda=-1.60165069D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070297 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00003 -0.00003 2.61305 R2 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R6 4.34786 0.00000 0.00000 0.00069 0.00069 4.34855 R7 2.94355 0.00001 0.00000 0.00001 0.00001 2.94356 R8 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R9 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R10 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34941 -0.00001 0.00000 -0.00115 -0.00115 4.34826 R16 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R17 2.63208 -0.00003 0.00000 0.00006 0.00006 2.63214 R18 2.61420 -0.00001 0.00000 0.00003 0.00003 2.61423 R19 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R20 2.68430 0.00004 0.00000 0.00022 0.00022 2.68452 R21 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 R22 2.06658 0.00000 0.00000 -0.00002 -0.00002 2.06656 R23 2.68461 -0.00004 0.00000 -0.00030 -0.00030 2.68430 R24 2.63204 0.00000 0.00000 0.00008 0.00008 2.63212 R25 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 A1 2.06893 0.00000 0.00000 0.00003 0.00003 2.06896 A2 2.09669 0.00000 0.00000 -0.00004 -0.00004 2.09665 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A4 2.10600 0.00000 0.00000 0.00019 0.00019 2.10619 A5 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A6 1.69884 -0.00001 0.00000 -0.00038 -0.00038 1.69846 A7 2.02370 0.00000 0.00000 -0.00005 -0.00005 2.02365 A8 1.64392 0.00000 0.00000 -0.00023 -0.00023 1.64370 A9 1.73604 0.00000 0.00000 0.00025 0.00025 1.73629 A10 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A11 1.92276 0.00000 0.00000 -0.00008 -0.00008 1.92269 A12 1.88598 0.00000 0.00000 0.00006 0.00006 1.88604 A13 1.93667 0.00000 0.00000 0.00001 0.00001 1.93668 A14 1.90560 0.00000 0.00000 0.00003 0.00003 1.90563 A15 1.83826 0.00000 0.00000 -0.00005 -0.00005 1.83821 A16 1.96921 0.00000 0.00000 -0.00003 -0.00003 1.96918 A17 1.93670 0.00000 0.00000 -0.00004 -0.00004 1.93666 A18 1.90557 0.00000 0.00000 0.00003 0.00003 1.90561 A19 1.92277 0.00000 0.00000 0.00003 0.00003 1.92280 A20 1.88592 0.00000 0.00000 -0.00004 -0.00004 1.88589 A21 1.83824 0.00000 0.00000 0.00004 0.00004 1.83828 A22 2.10605 0.00000 0.00000 -0.00012 -0.00012 2.10593 A23 2.02368 0.00000 0.00000 0.00004 0.00004 2.02372 A24 1.64376 0.00000 0.00000 0.00035 0.00035 1.64411 A25 2.07703 0.00000 0.00000 -0.00007 -0.00007 2.07696 A26 1.69850 -0.00001 0.00000 0.00011 0.00011 1.69861 A27 1.73630 0.00000 0.00000 -0.00011 -0.00011 1.73618 A28 2.06894 0.00000 0.00000 -0.00003 -0.00003 2.06891 A29 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A30 2.09669 0.00000 0.00000 0.00002 0.00002 2.09671 A31 1.78550 -0.00002 0.00000 -0.00070 -0.00070 1.78480 A32 1.86820 0.00000 0.00000 0.00022 0.00022 1.86841 A33 1.54559 0.00001 0.00000 0.00058 0.00058 1.54617 A34 1.90159 0.00001 0.00000 0.00002 0.00002 1.90161 A35 2.03245 0.00000 0.00000 0.00013 0.00013 2.03258 A36 2.22108 -0.00001 0.00000 -0.00025 -0.00025 2.22082 A37 1.84756 -0.00002 0.00000 -0.00031 -0.00031 1.84725 A38 1.91789 0.00001 0.00000 0.00005 0.00005 1.91794 A39 1.91232 -0.00001 0.00000 -0.00016 -0.00016 1.91217 A40 1.87271 0.00000 0.00000 -0.00009 -0.00009 1.87262 A41 1.92994 0.00000 0.00000 0.00010 0.00010 1.93004 A42 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A43 1.91212 0.00000 0.00000 0.00014 0.00014 1.91226 A44 1.86854 0.00000 0.00000 -0.00019 -0.00019 1.86834 A45 1.78511 -0.00001 0.00000 -0.00001 -0.00001 1.78510 A46 1.54596 0.00001 0.00000 -0.00017 -0.00017 1.54579 A47 1.90166 0.00000 0.00000 -0.00013 -0.00013 1.90153 A48 2.22079 0.00000 0.00000 0.00020 0.00020 2.22098 A49 2.03245 0.00001 0.00000 0.00016 0.00016 2.03261 A50 1.84745 0.00000 0.00000 -0.00011 -0.00011 1.84734 D1 -0.58115 0.00000 0.00000 0.00034 0.00034 -0.58082 D2 2.98719 0.00000 0.00000 -0.00006 -0.00006 2.98713 D3 1.15234 0.00000 0.00000 -0.00013 -0.00013 1.15222 D4 2.81002 0.00000 0.00000 0.00035 0.00035 2.81037 D5 0.09517 0.00000 0.00000 -0.00004 -0.00004 0.09513 D6 -1.73967 0.00000 0.00000 -0.00011 -0.00011 -1.73979 D7 0.00006 0.00000 0.00000 0.00015 0.00015 0.00021 D8 -2.89305 0.00000 0.00000 0.00027 0.00027 -2.89278 D9 2.89302 0.00000 0.00000 0.00013 0.00013 2.89315 D10 -0.00009 0.00000 0.00000 0.00025 0.00025 0.00016 D11 0.55073 0.00000 0.00000 -0.00116 -0.00116 0.54958 D12 2.72568 0.00000 0.00000 -0.00118 -0.00118 2.72450 D13 -1.55780 0.00000 0.00000 -0.00124 -0.00124 -1.55905 D14 -3.00522 0.00000 0.00000 -0.00076 -0.00076 -3.00598 D15 -0.83027 0.00000 0.00000 -0.00079 -0.00079 -0.83106 D16 1.16943 0.00000 0.00000 -0.00085 -0.00085 1.16858 D17 -1.21356 0.00000 0.00000 -0.00060 -0.00060 -1.21416 D18 0.96139 0.00000 0.00000 -0.00063 -0.00063 0.96076 D19 2.96109 0.00000 0.00000 -0.00069 -0.00069 2.96040 D20 -0.99620 0.00000 0.00000 -0.00069 -0.00069 -0.99689 D21 1.00206 -0.00001 0.00000 -0.00092 -0.00092 1.00114 D22 3.04028 0.00000 0.00000 -0.00080 -0.00080 3.03949 D23 1.12735 0.00000 0.00000 -0.00060 -0.00060 1.12675 D24 3.12561 -0.00001 0.00000 -0.00083 -0.00083 3.12478 D25 -1.11935 0.00000 0.00000 -0.00071 -0.00071 -1.12006 D26 -3.11039 0.00000 0.00000 -0.00066 -0.00066 -3.11105 D27 -1.11213 -0.00001 0.00000 -0.00089 -0.00089 -1.11302 D28 0.92610 0.00000 0.00000 -0.00077 -0.00077 0.92533 D29 -0.00020 0.00000 0.00000 0.00140 0.00140 0.00119 D30 2.16721 0.00000 0.00000 0.00139 0.00139 2.16859 D31 -2.09745 0.00000 0.00000 0.00144 0.00144 -2.09601 D32 -2.16753 0.00000 0.00000 0.00147 0.00147 -2.16606 D33 -0.00012 0.00000 0.00000 0.00146 0.00146 0.00134 D34 2.01840 0.00000 0.00000 0.00151 0.00151 2.01992 D35 2.09710 0.00000 0.00000 0.00150 0.00150 2.09861 D36 -2.01867 0.00000 0.00000 0.00150 0.00150 -2.01718 D37 -0.00014 0.00000 0.00000 0.00155 0.00155 0.00140 D38 -0.55038 0.00000 0.00000 -0.00102 -0.00102 -0.55140 D39 3.00527 0.00000 0.00000 -0.00063 -0.00063 3.00464 D40 1.21341 0.00000 0.00000 -0.00069 -0.00069 1.21272 D41 -2.72542 0.00000 0.00000 -0.00098 -0.00098 -2.72640 D42 0.83023 0.00000 0.00000 -0.00058 -0.00058 0.82965 D43 -0.96163 0.00000 0.00000 -0.00065 -0.00065 -0.96227 D44 1.55811 0.00000 0.00000 -0.00102 -0.00102 1.55709 D45 -1.16942 0.00000 0.00000 -0.00063 -0.00063 -1.17005 D46 -2.96128 0.00000 0.00000 -0.00069 -0.00069 -2.96197 D47 0.58094 0.00000 0.00000 0.00019 0.00019 0.58113 D48 -2.81008 0.00000 0.00000 0.00007 0.00007 -2.81001 D49 -2.98711 0.00000 0.00000 -0.00019 -0.00019 -2.98730 D50 -0.09495 0.00000 0.00000 -0.00031 -0.00031 -0.09526 D51 -1.15215 0.00000 0.00000 -0.00027 -0.00027 -1.15242 D52 1.74001 0.00000 0.00000 -0.00039 -0.00039 1.73962 D53 -3.12506 0.00000 0.00000 -0.00035 -0.00035 -3.12540 D54 -1.12684 0.00000 0.00000 -0.00055 -0.00055 -1.12739 D55 1.11996 0.00000 0.00000 -0.00056 -0.00056 1.11940 D56 -1.00154 0.00000 0.00000 -0.00038 -0.00038 -1.00192 D57 0.99668 0.00000 0.00000 -0.00058 -0.00058 0.99609 D58 -3.03971 0.00000 0.00000 -0.00059 -0.00059 -3.04030 D59 1.11270 0.00000 0.00000 -0.00044 -0.00044 1.11225 D60 3.11091 0.00000 0.00000 -0.00065 -0.00065 3.11026 D61 -0.92547 0.00000 0.00000 -0.00066 -0.00066 -0.92613 D62 2.15938 0.00000 0.00000 0.00080 0.00080 2.16018 D63 0.18578 0.00001 0.00000 0.00088 0.00088 0.18666 D64 -2.47325 0.00000 0.00000 0.00114 0.00114 -2.47211 D65 -0.00027 0.00000 0.00000 0.00073 0.00073 0.00047 D66 -1.91865 0.00001 0.00000 0.00090 0.00090 -1.91775 D67 1.77254 0.00001 0.00000 0.00044 0.00044 1.77298 D68 1.91837 -0.00002 0.00000 0.00003 0.00003 1.91840 D69 -0.00001 -0.00001 0.00000 0.00020 0.00020 0.00018 D70 -2.59201 -0.00001 0.00000 -0.00026 -0.00026 -2.59227 D71 -1.77243 -0.00001 0.00000 -0.00011 -0.00011 -1.77255 D72 2.59237 0.00001 0.00000 0.00005 0.00005 2.59242 D73 0.00038 0.00000 0.00000 -0.00041 -0.00041 -0.00003 D74 1.78561 -0.00001 0.00000 -0.00174 -0.00174 1.78387 D75 -2.37377 -0.00001 0.00000 -0.00169 -0.00169 -2.37546 D76 -0.29915 -0.00001 0.00000 -0.00165 -0.00165 -0.30080 D77 0.29913 0.00001 0.00000 0.00180 0.00180 0.30092 D78 -1.78557 0.00000 0.00000 0.00182 0.00182 -1.78375 D79 2.37388 0.00000 0.00000 0.00164 0.00164 2.37552 D80 -2.15956 0.00001 0.00000 -0.00097 -0.00097 -2.16053 D81 -0.18573 0.00000 0.00000 -0.00124 -0.00124 -0.18697 D82 2.47284 0.00000 0.00000 -0.00081 -0.00081 2.47203 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-7.919735D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785094 0.704639 1.529794 2 6 0 1.107613 1.366408 0.359285 3 6 0 2.115181 0.779836 -0.607587 4 6 0 2.116033 -0.777826 -0.608283 5 6 0 1.107958 -1.366379 0.356854 6 6 0 0.785141 -0.706800 1.528522 7 1 0 0.318305 1.243510 2.350444 8 1 0 0.970066 2.445383 0.307724 9 1 0 1.943114 1.173147 -1.618537 10 1 0 1.945749 -1.170396 -1.619811 11 1 0 0.970662 -2.445287 0.303325 12 1 0 0.318257 -1.247176 2.348127 13 6 0 -0.716296 -0.690920 -0.872149 14 8 0 -1.780231 -1.144659 -0.096105 15 6 0 -2.578758 -0.001135 0.173669 16 6 0 -0.716842 0.692472 -0.870544 17 1 0 -3.467878 -0.000592 -0.481647 18 1 0 -2.876678 -0.002597 1.225880 19 8 0 -1.781014 1.143463 -0.093237 20 1 0 3.113313 -1.138441 -0.320901 21 1 0 3.112458 1.141305 -0.321282 22 1 0 -0.387944 -1.344342 -1.668804 23 1 0 -0.389023 1.348133 -1.665570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.518568 1.514630 0.000000 4 C 2.922410 2.559461 1.557663 0.000000 5 C 2.401905 2.732788 2.559469 1.514629 0.000000 6 C 1.411440 2.401935 2.922679 2.518384 1.382773 7 H 1.087079 2.145420 3.491949 4.008953 3.377791 8 H 2.134914 1.088928 2.218813 3.541382 3.814572 9 H 3.387108 2.155735 1.098327 2.203818 3.323981 10 H 3.844853 3.324856 2.203794 1.098315 2.155808 11 H 3.385365 3.814564 3.541341 2.218857 1.088925 12 H 2.167300 3.377780 4.009234 3.491797 2.145461 13 C 3.157703 3.012586 3.201622 2.845921 2.300999 14 O 3.555889 3.853892 4.374875 3.946869 2.931888 15 C 3.694955 3.936237 4.822172 4.822423 3.935648 16 C 2.831534 2.301153 2.845547 3.202459 3.012519 17 H 4.757207 4.848811 5.638748 5.639166 4.848374 18 H 3.741807 4.301132 5.375171 5.375156 4.300282 19 O 3.067851 2.932345 3.946786 4.375341 3.853317 20 H 3.498946 3.280206 2.181339 1.098725 2.129027 21 H 3.005625 2.129142 1.098723 2.181353 3.281215 22 H 3.975597 3.701081 3.450210 2.777688 2.518234 23 H 3.464533 2.517993 2.777288 3.451502 3.701314 6 7 8 9 10 6 C 0.000000 7 H 2.167303 0.000000 8 H 3.385380 2.458047 0.000000 9 H 3.844357 4.289262 2.505172 0.000000 10 H 3.387319 4.923256 4.212031 2.343545 0.000000 11 H 2.134915 4.268898 4.890671 4.210971 2.504914 12 H 1.087078 2.490688 4.268851 4.922657 4.289424 13 C 2.831570 3.898401 3.751309 3.332313 2.806311 14 O 3.067942 4.011584 4.540442 4.642556 4.025578 15 C 3.694511 3.831510 4.312491 5.003826 5.005488 16 C 3.157441 3.427818 2.703086 2.804623 3.334827 17 H 4.756856 4.889142 5.128474 5.652347 5.654309 18 H 3.741178 3.609064 4.651135 5.718696 5.719923 19 O 3.555099 3.223155 3.069887 4.024494 4.644689 20 H 3.004507 4.541128 4.222850 2.897700 1.746824 21 H 3.500524 3.867281 2.585751 1.746783 2.896783 22 H 3.464893 4.832197 4.484738 3.431343 2.340680 23 H 3.975378 4.079170 2.635331 2.339166 3.434566 11 12 13 14 15 11 H 0.000000 12 H 2.458112 0.000000 13 C 2.702844 3.427812 0.000000 14 O 3.068972 3.223109 1.392868 0.000000 15 C 4.311504 3.830612 2.244616 1.420588 0.000000 16 C 3.751156 3.897885 1.383393 2.259558 2.244594 17 H 5.127704 4.888395 2.863607 2.075013 1.104523 18 H 4.649717 3.607773 3.089136 2.062558 1.093575 19 O 4.539615 4.010282 2.259489 2.288124 1.420472 20 H 2.586205 3.866247 3.894875 4.898709 5.825610 21 H 4.223868 4.542922 4.280171 5.405067 5.825812 22 H 2.635751 4.079693 1.081404 2.109910 3.162052 23 H 4.485011 4.831732 2.212321 3.257713 3.162003 16 17 18 19 20 16 C 0.000000 17 H 2.863525 0.000000 18 H 3.089175 1.806978 0.000000 19 O 1.392860 2.074906 2.062524 0.000000 20 H 4.280705 6.680764 6.289885 5.404938 0.000000 21 H 3.894443 6.680604 6.290626 4.898783 2.279746 22 H 2.212240 3.563845 4.046390 3.257641 3.757398 23 H 1.081399 3.563717 4.046403 2.109919 4.500838 21 22 23 21 H 0.000000 22 H 4.499675 0.000000 23 H 3.756362 2.692477 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813934 0.706048 1.466645 2 6 0 1.103150 1.366443 0.286696 3 6 0 2.082558 0.778485 -0.707873 4 6 0 2.082908 -0.779177 -0.706899 5 6 0 1.102581 -1.366345 0.287231 6 6 0 0.813509 -0.705392 1.466909 7 1 0 0.370901 1.245962 2.299685 8 1 0 0.964523 2.445408 0.237904 9 1 0 1.881856 1.170764 -1.713934 10 1 0 1.883729 -1.172780 -1.712732 11 1 0 0.963481 -2.445263 0.238813 12 1 0 0.370019 -1.244725 2.300081 13 6 0 -0.755767 -0.691593 -0.889990 14 8 0 -1.797281 -1.144132 -0.083431 15 6 0 -2.587437 -0.000047 0.207757 16 6 0 -0.755840 0.691800 -0.889876 17 1 0 -3.494881 0.000091 -0.421940 18 1 0 -2.855233 -0.000272 1.268036 19 8 0 -1.797275 1.143992 -0.083033 20 1 0 3.087865 -1.139820 -0.447677 21 1 0 3.087704 1.139924 -0.450515 22 1 0 -0.450467 -1.345986 -1.694972 23 1 0 -0.450621 1.346491 -1.694639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533724 0.9990284 0.9274157 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 649.1405946361 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000250 0.000044 0.000075 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586526 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000001769 0.000000292 -0.000001128 2 6 -0.000000489 -0.000000061 -0.000000682 3 6 0.000001169 0.000000800 -0.000001109 4 6 -0.000001375 0.000001438 -0.000001085 5 6 0.000002519 -0.000001025 0.000004428 6 6 -0.000005258 0.000000931 -0.000002791 7 1 0.000001506 -0.000000305 0.000000111 8 1 0.000000577 0.000000052 0.000001831 9 1 0.000001148 0.000000337 -0.000001491 10 1 -0.000003404 0.000000693 -0.000000928 11 1 0.000000498 -0.000000384 -0.000000522 12 1 0.000001702 0.000000007 0.000000259 13 6 -0.000004324 -0.000000847 -0.000005110 14 8 -0.000006269 0.000025163 0.000004616 15 6 0.000007214 -0.000040700 -0.000009834 16 6 -0.000022344 -0.000004741 0.000009050 17 1 -0.000001666 -0.000005743 0.000003607 18 1 0.000000590 0.000003584 0.000001279 19 8 0.000029313 0.000026958 0.000003163 20 1 -0.000000024 -0.000000756 -0.000003935 21 1 -0.000000501 -0.000000682 0.000000500 22 1 0.000000954 -0.000001590 0.000001992 23 1 -0.000003304 -0.000003421 -0.000002220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040700 RMS 0.000008481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026813 RMS 0.000003755 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00073 0.00226 0.00355 0.00542 Eigenvalues --- 0.01345 0.01442 0.01494 0.01603 0.02301 Eigenvalues --- 0.02430 0.02544 0.02821 0.03214 0.03512 Eigenvalues --- 0.03623 0.04079 0.04362 0.04646 0.05179 Eigenvalues --- 0.05192 0.05471 0.07085 0.07205 0.07505 Eigenvalues --- 0.07516 0.07954 0.08525 0.09181 0.09508 Eigenvalues --- 0.09619 0.10167 0.10659 0.10995 0.11803 Eigenvalues --- 0.11867 0.12669 0.14570 0.18603 0.18962 Eigenvalues --- 0.23176 0.25514 0.25831 0.25894 0.28659 Eigenvalues --- 0.29245 0.29885 0.30411 0.31509 0.31910 Eigenvalues --- 0.31975 0.32752 0.33972 0.35266 0.35274 Eigenvalues --- 0.35975 0.36066 0.37324 0.38794 0.39098 Eigenvalues --- 0.41571 0.41597 0.43836 Eigenvectors required to have negative eigenvalues: R15 R6 D72 D70 D64 1 0.56292 0.55983 0.17600 -0.17379 -0.15598 D82 R18 D47 D1 D11 1 0.15397 -0.12357 -0.11809 0.11732 -0.11309 RFO step: Lambda0=1.809274223D-10 Lambda=-3.05935661D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025810 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66724 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R6 4.34855 0.00000 0.00000 -0.00015 -0.00015 4.34840 R7 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R8 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R9 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34826 0.00000 0.00000 0.00007 0.00007 4.34833 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.63214 -0.00001 0.00000 0.00001 0.00001 2.63215 R18 2.61423 0.00000 0.00000 0.00001 0.00001 2.61424 R19 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.68452 -0.00003 0.00000 -0.00017 -0.00017 2.68435 R21 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R22 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R23 2.68430 0.00002 0.00000 0.00014 0.00014 2.68444 R24 2.63212 -0.00001 0.00000 -0.00002 -0.00002 2.63211 R25 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 A1 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06895 A2 2.09665 0.00000 0.00000 0.00002 0.00002 2.09666 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10619 0.00000 0.00000 -0.00006 -0.00006 2.10613 A5 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07695 A6 1.69846 0.00000 0.00000 0.00001 0.00001 1.69846 A7 2.02365 0.00000 0.00000 0.00002 0.00002 2.02367 A8 1.64370 0.00000 0.00000 0.00014 0.00014 1.64384 A9 1.73629 0.00000 0.00000 0.00000 0.00000 1.73629 A10 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A11 1.92269 0.00000 0.00000 0.00003 0.00003 1.92271 A12 1.88604 0.00000 0.00000 -0.00004 -0.00004 1.88601 A13 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A14 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A15 1.83821 0.00000 0.00000 0.00002 0.00002 1.83823 A16 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A17 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A18 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A19 1.92280 0.00000 0.00000 -0.00004 -0.00004 1.92277 A20 1.88589 0.00000 0.00000 0.00004 0.00004 1.88593 A21 1.83828 0.00000 0.00000 -0.00002 -0.00002 1.83826 A22 2.10593 0.00000 0.00000 0.00007 0.00007 2.10600 A23 2.02372 0.00000 0.00000 -0.00002 -0.00002 2.02370 A24 1.64411 0.00000 0.00000 -0.00010 -0.00010 1.64401 A25 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A26 1.69861 0.00000 0.00000 -0.00007 -0.00007 1.69854 A27 1.73618 0.00000 0.00000 0.00003 0.00003 1.73621 A28 2.06891 0.00000 0.00000 0.00001 0.00001 2.06892 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09670 A31 1.78480 0.00000 0.00000 0.00000 0.00000 1.78479 A32 1.86841 0.00000 0.00000 -0.00002 -0.00002 1.86839 A33 1.54617 0.00000 0.00000 -0.00008 -0.00008 1.54609 A34 1.90161 0.00000 0.00000 -0.00006 -0.00006 1.90155 A35 2.03258 0.00000 0.00000 0.00005 0.00005 2.03263 A36 2.22082 0.00000 0.00000 0.00007 0.00007 2.22090 A37 1.84725 0.00000 0.00000 -0.00003 -0.00003 1.84722 A38 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A39 1.91217 0.00000 0.00000 0.00007 0.00007 1.91224 A40 1.87262 0.00000 0.00000 -0.00003 -0.00003 1.87260 A41 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A42 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A43 1.91226 -0.00001 0.00000 -0.00009 -0.00009 1.91217 A44 1.86834 0.00000 0.00000 0.00002 0.00002 1.86837 A45 1.78510 -0.00001 0.00000 -0.00017 -0.00017 1.78493 A46 1.54579 0.00000 0.00000 0.00016 0.00016 1.54595 A47 1.90153 0.00001 0.00000 0.00003 0.00003 1.90156 A48 2.22098 0.00000 0.00000 -0.00009 -0.00009 2.22090 A49 2.03261 0.00000 0.00000 0.00004 0.00004 2.03265 A50 1.84734 -0.00001 0.00000 -0.00014 -0.00014 1.84720 D1 -0.58082 0.00000 0.00000 -0.00009 -0.00009 -0.58091 D2 2.98713 0.00000 0.00000 0.00006 0.00006 2.98720 D3 1.15222 0.00000 0.00000 0.00006 0.00006 1.15228 D4 2.81037 0.00000 0.00000 -0.00010 -0.00010 2.81027 D5 0.09513 0.00000 0.00000 0.00006 0.00006 0.09519 D6 -1.73979 0.00000 0.00000 0.00006 0.00006 -1.73973 D7 0.00021 0.00000 0.00000 -0.00006 -0.00006 0.00015 D8 -2.89278 0.00000 0.00000 -0.00009 -0.00009 -2.89287 D9 2.89315 0.00000 0.00000 -0.00005 -0.00005 2.89310 D10 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D11 0.54958 0.00000 0.00000 0.00044 0.00044 0.55001 D12 2.72450 0.00000 0.00000 0.00045 0.00045 2.72495 D13 -1.55905 0.00000 0.00000 0.00047 0.00047 -1.55858 D14 -3.00598 0.00000 0.00000 0.00028 0.00028 -3.00570 D15 -0.83106 0.00000 0.00000 0.00029 0.00029 -0.83077 D16 1.16858 0.00000 0.00000 0.00031 0.00031 1.16889 D17 -1.21416 0.00000 0.00000 0.00036 0.00036 -1.21380 D18 0.96076 0.00000 0.00000 0.00037 0.00037 0.96113 D19 2.96040 0.00000 0.00000 0.00039 0.00039 2.96079 D20 -0.99689 0.00000 0.00000 0.00014 0.00014 -0.99676 D21 1.00114 0.00000 0.00000 0.00010 0.00010 1.00124 D22 3.03949 0.00000 0.00000 0.00017 0.00017 3.03965 D23 1.12675 0.00000 0.00000 0.00010 0.00010 1.12685 D24 3.12478 0.00000 0.00000 0.00007 0.00007 3.12485 D25 -1.12006 0.00000 0.00000 0.00013 0.00013 -1.11992 D26 -3.11105 0.00000 0.00000 0.00015 0.00015 -3.11090 D27 -1.11302 0.00000 0.00000 0.00012 0.00012 -1.11290 D28 0.92533 0.00000 0.00000 0.00018 0.00018 0.92551 D29 0.00119 0.00000 0.00000 -0.00058 -0.00058 0.00061 D30 2.16859 0.00000 0.00000 -0.00063 -0.00063 2.16797 D31 -2.09601 0.00000 0.00000 -0.00064 -0.00064 -2.09665 D32 -2.16606 0.00000 0.00000 -0.00061 -0.00061 -2.16667 D33 0.00134 0.00000 0.00000 -0.00065 -0.00065 0.00068 D34 2.01992 0.00000 0.00000 -0.00067 -0.00067 2.01925 D35 2.09861 0.00000 0.00000 -0.00063 -0.00063 2.09798 D36 -2.01718 0.00000 0.00000 -0.00067 -0.00067 -2.01785 D37 0.00140 0.00000 0.00000 -0.00069 -0.00069 0.00071 D38 -0.55140 0.00000 0.00000 0.00047 0.00047 -0.55093 D39 3.00464 0.00000 0.00000 0.00031 0.00031 3.00496 D40 1.21272 0.00000 0.00000 0.00033 0.00033 1.21305 D41 -2.72640 0.00000 0.00000 0.00049 0.00049 -2.72591 D42 0.82965 0.00000 0.00000 0.00033 0.00033 0.82999 D43 -0.96227 0.00000 0.00000 0.00036 0.00036 -0.96192 D44 1.55709 0.00000 0.00000 0.00051 0.00051 1.55760 D45 -1.17005 0.00000 0.00000 0.00035 0.00035 -1.16970 D46 -2.96197 0.00000 0.00000 0.00037 0.00037 -2.96160 D47 0.58113 0.00000 0.00000 -0.00012 -0.00012 0.58101 D48 -2.81001 0.00000 0.00000 -0.00010 -0.00010 -2.81011 D49 -2.98730 0.00000 0.00000 0.00003 0.00003 -2.98727 D50 -0.09526 0.00000 0.00000 0.00006 0.00006 -0.09520 D51 -1.15242 0.00000 0.00000 0.00002 0.00002 -1.15240 D52 1.73962 0.00000 0.00000 0.00005 0.00005 1.73967 D53 -3.12540 0.00000 0.00000 0.00019 0.00019 -3.12521 D54 -1.12739 0.00000 0.00000 0.00012 0.00012 -1.12727 D55 1.11940 0.00000 0.00000 0.00016 0.00016 1.11957 D56 -1.00192 0.00000 0.00000 0.00024 0.00024 -1.00168 D57 0.99609 0.00000 0.00000 0.00016 0.00016 0.99625 D58 -3.04030 0.00000 0.00000 0.00021 0.00021 -3.04009 D59 1.11225 0.00000 0.00000 0.00023 0.00023 1.11248 D60 3.11026 0.00000 0.00000 0.00015 0.00015 3.11042 D61 -0.92613 0.00000 0.00000 0.00020 0.00020 -0.92593 D62 2.16018 0.00000 0.00000 0.00038 0.00038 2.16056 D63 0.18666 0.00000 0.00000 0.00043 0.00043 0.18709 D64 -2.47211 0.00000 0.00000 0.00030 0.00030 -2.47181 D65 0.00047 0.00000 0.00000 -0.00017 -0.00017 0.00029 D66 -1.91775 0.00001 0.00000 0.00000 0.00000 -1.91775 D67 1.77298 0.00000 0.00000 0.00002 0.00002 1.77300 D68 1.91840 0.00000 0.00000 -0.00022 -0.00022 1.91819 D69 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00015 D70 -2.59227 0.00000 0.00000 -0.00002 -0.00002 -2.59229 D71 -1.77255 0.00000 0.00000 -0.00008 -0.00008 -1.77263 D72 2.59242 0.00000 0.00000 0.00009 0.00009 2.59251 D73 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00008 D74 1.78387 0.00000 0.00000 -0.00063 -0.00063 1.78324 D75 -2.37546 0.00000 0.00000 -0.00056 -0.00056 -2.37602 D76 -0.30080 0.00000 0.00000 -0.00064 -0.00064 -0.30144 D77 0.30092 0.00000 0.00000 0.00060 0.00060 0.30153 D78 -1.78375 0.00000 0.00000 0.00060 0.00060 -1.78315 D79 2.37552 0.00000 0.00000 0.00063 0.00063 2.37615 D80 -2.16053 0.00000 0.00000 -0.00029 -0.00029 -2.16082 D81 -0.18697 0.00000 0.00000 -0.00034 -0.00034 -0.18731 D82 2.47203 0.00000 0.00000 -0.00040 -0.00040 2.47164 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.520652D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3012 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0983 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0987 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0987 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,13) 2.301 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3929 -DE/DX = 0.0 ! ! R18 R(13,16) 1.3834 -DE/DX = 0.0 ! ! R19 R(13,22) 1.0814 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4206 -DE/DX = 0.0 ! ! R21 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4205 -DE/DX = 0.0 ! ! R24 R(16,19) 1.3929 -DE/DX = 0.0 ! ! R25 R(16,23) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5425 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1291 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.676 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.0012 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3145 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9465 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.1769 -DE/DX = 0.0 ! ! A9 A(8,2,16) 99.4821 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8252 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.1619 -DE/DX = 0.0 ! ! A12 A(2,3,21) 108.0624 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.9636 -DE/DX = 0.0 ! ! A14 A(4,3,21) 109.1845 -DE/DX = 0.0 ! ! A15 A(9,3,21) 105.3216 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8257 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.9624 -DE/DX = 0.0 ! ! A18 A(3,4,20) 109.1833 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.1684 -DE/DX = 0.0 ! ! A20 A(5,4,20) 108.0534 -DE/DX = 0.0 ! ! A21 A(10,4,20) 105.3257 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.661 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9506 -DE/DX = 0.0 ! ! A24 A(4,5,13) 94.2006 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.0012 -DE/DX = 0.0 ! ! A26 A(6,5,13) 97.3232 -DE/DX = 0.0 ! ! A27 A(11,5,13) 99.4759 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5398 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7619 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1326 -DE/DX = 0.0 ! ! A31 A(5,13,14) 102.2613 -DE/DX = 0.0 ! ! A32 A(5,13,16) 107.0522 -DE/DX = 0.0 ! ! A33 A(5,13,22) 88.5892 -DE/DX = 0.0 ! ! A34 A(14,13,16) 108.9541 -DE/DX = 0.0 ! ! A35 A(14,13,22) 116.4582 -DE/DX = 0.0 ! ! A36 A(16,13,22) 127.2438 -DE/DX = 0.0 ! ! A37 A(13,14,15) 105.8397 -DE/DX = 0.0 ! ! A38 A(14,15,17) 109.8899 -DE/DX = 0.0 ! ! A39 A(14,15,18) 109.559 -DE/DX = 0.0 ! ! A40 A(14,15,19) 107.2934 -DE/DX = 0.0 ! ! A41 A(17,15,18) 110.5829 -DE/DX = 0.0 ! ! A42 A(17,15,19) 109.8893 -DE/DX = 0.0 ! ! A43 A(18,15,19) 109.5644 -DE/DX = 0.0 ! ! A44 A(2,16,13) 107.0482 -DE/DX = 0.0 ! ! A45 A(2,16,19) 102.2787 -DE/DX = 0.0 ! ! A46 A(2,16,23) 88.5673 -DE/DX = 0.0 ! ! A47 A(13,16,19) 108.9496 -DE/DX = 0.0 ! ! A48 A(13,16,23) 127.253 -DE/DX = 0.0 ! ! A49 A(19,16,23) 116.46 -DE/DX = 0.0 ! ! A50 A(15,19,16) 105.8448 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.2783 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.15 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 66.0171 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 161.0221 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 5.4504 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -99.6825 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0119 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -165.7443 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 165.7653 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0091 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 31.4884 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 156.1024 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -89.3267 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -172.2301 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -47.6161 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 66.9548 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -69.5664 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) 55.0476 -DE/DX = 0.0 ! ! D19 D(16,2,3,21) 169.6186 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -57.1177 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 57.361 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) 174.1497 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) 64.5581 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 179.0368 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -64.1744 -DE/DX = 0.0 ! ! D26 D(8,2,16,13) -178.25 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -63.7713 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 53.0174 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0685 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 124.2513 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -120.0927 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -124.1062 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0766 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 115.7327 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 120.2414 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -115.5757 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.0803 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -31.593 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 172.1534 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 69.4837 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -156.2109 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 47.5355 -DE/DX = 0.0 ! ! D43 D(10,4,5,13) -55.1343 -DE/DX = 0.0 ! ! D44 D(20,4,5,6) 89.2148 -DE/DX = 0.0 ! ! D45 D(20,4,5,11) -67.0388 -DE/DX = 0.0 ! ! D46 D(20,4,5,13) -169.7086 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 33.2964 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -161.0017 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -171.1599 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -5.458 -DE/DX = 0.0 ! ! D51 D(13,5,6,1) -66.029 -DE/DX = 0.0 ! ! D52 D(13,5,6,12) 99.6729 -DE/DX = 0.0 ! ! D53 D(4,5,13,14) -179.0723 -DE/DX = 0.0 ! ! D54 D(4,5,13,16) -64.5947 -DE/DX = 0.0 ! ! D55 D(4,5,13,22) 64.1371 -DE/DX = 0.0 ! ! D56 D(6,5,13,14) -57.4058 -DE/DX = 0.0 ! ! D57 D(6,5,13,16) 57.0718 -DE/DX = 0.0 ! ! D58 D(6,5,13,22) -174.1963 -DE/DX = 0.0 ! ! D59 D(11,5,13,14) 63.7273 -DE/DX = 0.0 ! ! D60 D(11,5,13,16) 178.2049 -DE/DX = 0.0 ! ! D61 D(11,5,13,22) -53.0633 -DE/DX = 0.0 ! ! D62 D(5,13,14,15) 123.7694 -DE/DX = 0.0 ! ! D63 D(16,13,14,15) 10.6948 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) -141.6412 -DE/DX = 0.0 ! ! D65 D(5,13,16,2) 0.0267 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -109.8792 -DE/DX = 0.0 ! ! D67 D(5,13,16,23) 101.5842 -DE/DX = 0.0 ! ! D68 D(14,13,16,2) 109.9164 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) 0.0106 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -148.5261 -DE/DX = 0.0 ! ! D71 D(22,13,16,2) -101.5594 -DE/DX = 0.0 ! ! D72 D(22,13,16,19) 148.5348 -DE/DX = 0.0 ! ! D73 D(22,13,16,23) -0.0019 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 102.2081 -DE/DX = 0.0 ! ! D75 D(13,14,15,18) -136.1037 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) -17.2347 -DE/DX = 0.0 ! ! D77 D(14,15,19,16) 17.2417 -DE/DX = 0.0 ! ! D78 D(17,15,19,16) -102.2014 -DE/DX = 0.0 ! ! D79 D(18,15,19,16) 136.1073 -DE/DX = 0.0 ! ! D80 D(2,16,19,15) -123.7891 -DE/DX = 0.0 ! ! D81 D(13,16,19,15) -10.7127 -DE/DX = 0.0 ! ! D82 D(23,16,19,15) 141.6371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785094 0.704639 1.529794 2 6 0 1.107613 1.366408 0.359285 3 6 0 2.115181 0.779836 -0.607587 4 6 0 2.116033 -0.777826 -0.608283 5 6 0 1.107958 -1.366379 0.356854 6 6 0 0.785141 -0.706800 1.528522 7 1 0 0.318305 1.243510 2.350444 8 1 0 0.970066 2.445383 0.307724 9 1 0 1.943114 1.173147 -1.618537 10 1 0 1.945749 -1.170396 -1.619811 11 1 0 0.970662 -2.445287 0.303325 12 1 0 0.318257 -1.247176 2.348127 13 6 0 -0.716296 -0.690920 -0.872149 14 8 0 -1.780231 -1.144659 -0.096105 15 6 0 -2.578758 -0.001135 0.173669 16 6 0 -0.716842 0.692472 -0.870544 17 1 0 -3.467878 -0.000592 -0.481647 18 1 0 -2.876678 -0.002597 1.225880 19 8 0 -1.781014 1.143463 -0.093237 20 1 0 3.113313 -1.138441 -0.320901 21 1 0 3.112458 1.141305 -0.321282 22 1 0 -0.387944 -1.344342 -1.668804 23 1 0 -0.389023 1.348133 -1.665570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.518568 1.514630 0.000000 4 C 2.922410 2.559461 1.557663 0.000000 5 C 2.401905 2.732788 2.559469 1.514629 0.000000 6 C 1.411440 2.401935 2.922679 2.518384 1.382773 7 H 1.087079 2.145420 3.491949 4.008953 3.377791 8 H 2.134914 1.088928 2.218813 3.541382 3.814572 9 H 3.387108 2.155735 1.098327 2.203818 3.323981 10 H 3.844853 3.324856 2.203794 1.098315 2.155808 11 H 3.385365 3.814564 3.541341 2.218857 1.088925 12 H 2.167300 3.377780 4.009234 3.491797 2.145461 13 C 3.157703 3.012586 3.201622 2.845921 2.300999 14 O 3.555889 3.853892 4.374875 3.946869 2.931888 15 C 3.694955 3.936237 4.822172 4.822423 3.935648 16 C 2.831534 2.301153 2.845547 3.202459 3.012519 17 H 4.757207 4.848811 5.638748 5.639166 4.848374 18 H 3.741807 4.301132 5.375171 5.375156 4.300282 19 O 3.067851 2.932345 3.946786 4.375341 3.853317 20 H 3.498946 3.280206 2.181339 1.098725 2.129027 21 H 3.005625 2.129142 1.098723 2.181353 3.281215 22 H 3.975597 3.701081 3.450210 2.777688 2.518234 23 H 3.464533 2.517993 2.777288 3.451502 3.701314 6 7 8 9 10 6 C 0.000000 7 H 2.167303 0.000000 8 H 3.385380 2.458047 0.000000 9 H 3.844357 4.289262 2.505172 0.000000 10 H 3.387319 4.923256 4.212031 2.343545 0.000000 11 H 2.134915 4.268898 4.890671 4.210971 2.504914 12 H 1.087078 2.490688 4.268851 4.922657 4.289424 13 C 2.831570 3.898401 3.751309 3.332313 2.806311 14 O 3.067942 4.011584 4.540442 4.642556 4.025578 15 C 3.694511 3.831510 4.312491 5.003826 5.005488 16 C 3.157441 3.427818 2.703086 2.804623 3.334827 17 H 4.756856 4.889142 5.128474 5.652347 5.654309 18 H 3.741178 3.609064 4.651135 5.718696 5.719923 19 O 3.555099 3.223155 3.069887 4.024494 4.644689 20 H 3.004507 4.541128 4.222850 2.897700 1.746824 21 H 3.500524 3.867281 2.585751 1.746783 2.896783 22 H 3.464893 4.832197 4.484738 3.431343 2.340680 23 H 3.975378 4.079170 2.635331 2.339166 3.434566 11 12 13 14 15 11 H 0.000000 12 H 2.458112 0.000000 13 C 2.702844 3.427812 0.000000 14 O 3.068972 3.223109 1.392868 0.000000 15 C 4.311504 3.830612 2.244616 1.420588 0.000000 16 C 3.751156 3.897885 1.383393 2.259558 2.244594 17 H 5.127704 4.888395 2.863607 2.075013 1.104523 18 H 4.649717 3.607773 3.089136 2.062558 1.093575 19 O 4.539615 4.010282 2.259489 2.288124 1.420472 20 H 2.586205 3.866247 3.894875 4.898709 5.825610 21 H 4.223868 4.542922 4.280171 5.405067 5.825812 22 H 2.635751 4.079693 1.081404 2.109910 3.162052 23 H 4.485011 4.831732 2.212321 3.257713 3.162003 16 17 18 19 20 16 C 0.000000 17 H 2.863525 0.000000 18 H 3.089175 1.806978 0.000000 19 O 1.392860 2.074906 2.062524 0.000000 20 H 4.280705 6.680764 6.289885 5.404938 0.000000 21 H 3.894443 6.680604 6.290626 4.898783 2.279746 22 H 2.212240 3.563845 4.046390 3.257641 3.757398 23 H 1.081399 3.563717 4.046403 2.109919 4.500838 21 22 23 21 H 0.000000 22 H 4.499675 0.000000 23 H 3.756362 2.692477 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813934 0.706048 1.466645 2 6 0 1.103150 1.366443 0.286696 3 6 0 2.082558 0.778485 -0.707873 4 6 0 2.082908 -0.779177 -0.706899 5 6 0 1.102581 -1.366345 0.287231 6 6 0 0.813509 -0.705392 1.466909 7 1 0 0.370901 1.245962 2.299685 8 1 0 0.964523 2.445408 0.237904 9 1 0 1.881856 1.170764 -1.713934 10 1 0 1.883729 -1.172780 -1.712732 11 1 0 0.963481 -2.445263 0.238813 12 1 0 0.370019 -1.244725 2.300081 13 6 0 -0.755767 -0.691593 -0.889990 14 8 0 -1.797281 -1.144132 -0.083431 15 6 0 -2.587437 -0.000047 0.207757 16 6 0 -0.755840 0.691800 -0.889876 17 1 0 -3.494881 0.000091 -0.421940 18 1 0 -2.855233 -0.000272 1.268036 19 8 0 -1.797275 1.143992 -0.083033 20 1 0 3.087865 -1.139820 -0.447677 21 1 0 3.087704 1.139924 -0.450515 22 1 0 -0.450467 -1.345986 -1.694972 23 1 0 -0.450621 1.346491 -1.694639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533724 0.9990284 0.9274157 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13383 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 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 0.69179 0.72548 0.73815 0.74713 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81304 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01137 Alpha virt. eigenvalues -- 1.05342 1.07607 1.12046 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19960 1.20299 1.25151 1.28995 Alpha virt. eigenvalues -- 1.31435 1.32930 1.39994 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53314 1.56378 1.58419 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67991 1.73242 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79212 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01311 2.01545 2.02324 2.05921 2.07780 Alpha virt. eigenvalues -- 2.09879 2.11357 2.18128 2.18379 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44860 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55046 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64872 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80343 2.88865 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01193 4.12426 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00082 0.00051 0.00056 0.00021 -0.00042 7 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 8 3PY 0.00024 -0.00015 0.00012 -0.00018 0.00110 9 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 18 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00103 -0.00009 -0.00054 0.00143 -0.00417 22 3PX 0.00012 0.00009 0.00018 -0.00077 0.00116 23 3PY -0.00042 0.00006 0.00038 -0.00028 0.00133 24 3PZ -0.00029 -0.00013 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 31 3 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 32 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 33 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 34 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 35 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 36 3S -0.00095 0.00012 0.00003 0.00021 0.00052 37 3PX 0.00046 -0.00010 -0.00022 -0.00031 0.00031 38 3PY 0.00008 -0.00015 -0.00017 0.00003 -0.00019 39 3PZ -0.00017 -0.00001 0.00006 -0.00029 0.00052 40 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 41 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 42 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 43 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 44 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00007 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0.00000 0.00000 0.00000 0.00154 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00055 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 0.00000 0.00000 188 23 H 1S 0.00002 0.00000 0.00005 0.00001 0.00005 189 2S 0.00006 0.00015 0.00026 0.00002 0.00006 181 182 183 184 185 181 4YZ 0.00156 182 20 H 1S 0.00000 0.21519 183 2S 0.00000 0.11331 0.15964 184 21 H 1S 0.00000 -0.00005 -0.00190 0.21519 185 2S 0.00000 -0.00190 -0.00682 0.11332 0.15965 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00027 0.00000 0.00001 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00000 0.00001 -0.00001 -0.00027 186 187 188 189 186 22 H 1S 0.21513 187 2S 0.10465 0.14252 188 23 H 1S 0.00000 -0.00011 0.21512 189 2S -0.00011 -0.00002 0.10464 0.14251 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60694 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49774 7 3PX 0.40284 8 3PY 0.20002 9 3PZ 0.21531 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60221 19 2PY 0.72573 20 2PZ 0.69723 21 3S 0.58676 22 3PX 0.33981 23 3PY 0.24540 24 3PZ 0.24611 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00553 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70888 34 2PY 0.68424 35 2PZ 0.71022 36 3S 0.58577 37 3PX 0.31163 38 3PY 0.27242 39 3PZ 0.30475 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00714 44 4XZ 0.00535 45 4YZ 0.00751 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70885 49 2PY 0.68425 50 2PZ 0.71026 51 3S 0.58577 52 3PX 0.31162 53 3PY 0.27243 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99262 62 2S 0.70375 63 2PX 0.60230 64 2PY 0.72574 65 2PZ 0.69713 66 3S 0.58680 67 3PX 0.33962 68 3PY 0.24545 69 3PZ 0.24623 70 4XX -0.01606 71 4YY 0.01166 72 4ZZ -0.00555 73 4XY 0.00345 74 4XZ 0.00783 75 4YZ 0.00693 76 6 C 1S 1.99196 77 2S 0.70787 78 2PX 0.60699 79 2PY 0.74877 80 2PZ 0.72128 81 3S 0.49777 82 3PX 0.40282 83 3PY 0.20002 84 3PZ 0.21534 85 4XX -0.01974 86 4YY 0.00166 87 4ZZ 0.00313 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53316 94 2S 0.34212 95 9 H 1S 0.53342 96 2S 0.33925 97 10 H 1S 0.53341 98 2S 0.33923 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53326 102 2S 0.34345 103 13 C 1S 1.99220 104 2S 0.70367 105 2PX 0.60644 106 2PY 0.75456 107 2PZ 0.64394 108 3S 0.48907 109 3PX 0.27368 110 3PY 0.17607 111 3PZ 0.24784 112 4XX -0.00673 113 4YY 0.00491 114 4ZZ -0.00147 115 4XY 0.01212 116 4XZ 0.01183 117 4YZ 0.01347 118 14 O 1S 1.99235 119 2S 0.89849 120 2PX 0.90461 121 2PY 0.96620 122 2PZ 1.04405 123 3S 1.01132 124 3PX 0.48634 125 3PY 0.56110 126 3PZ 0.60068 127 4XX 0.00299 128 4YY -0.00141 129 4ZZ -0.00756 130 4XY 0.00877 131 4XZ 0.00462 132 4YZ 0.00584 133 15 C 1S 1.99194 134 2S 0.71161 135 2PX 0.67636 136 2PY 0.53363 137 2PZ 0.77478 138 3S 0.44898 139 3PX 0.18884 140 3PY 0.10121 141 3PZ 0.28841 142 4XX 0.00763 143 4YY 0.00402 144 4ZZ 0.01051 145 4XY 0.02512 146 4XZ 0.01631 147 4YZ 0.01271 148 16 C 1S 1.99220 149 2S 0.70369 150 2PX 0.60643 151 2PY 0.75460 152 2PZ 0.64390 153 3S 0.48905 154 3PX 0.27370 155 3PY 0.17607 156 3PZ 0.24782 157 4XX -0.00674 158 4YY 0.00492 159 4ZZ -0.00147 160 4XY 0.01211 161 4XZ 0.01183 162 4YZ 0.01347 163 17 H 1S 0.54065 164 2S 0.33332 165 18 H 1S 0.54105 166 2S 0.30638 167 19 O 1S 1.99235 168 2S 0.89848 169 2PX 0.90465 170 2PY 0.96625 171 2PZ 1.04401 172 3S 1.01128 173 3PX 0.48635 174 3PY 0.56109 175 3PZ 0.60064 176 4XX 0.00299 177 4YY -0.00142 178 4ZZ -0.00756 179 4XY 0.00877 180 4XZ 0.00462 181 4YZ 0.00584 182 20 H 1S 0.52925 183 2S 0.32171 184 21 H 1S 0.52925 185 2S 0.32173 186 22 H 1S 0.52886 187 2S 0.31107 188 23 H 1S 0.52886 189 2S 0.31105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863670 0.567604 -0.024796 -0.030107 -0.040460 0.513828 2 C 0.567604 4.996701 0.371257 -0.035102 -0.023077 -0.040446 3 C -0.024796 0.371257 5.075110 0.329145 -0.035081 -0.030129 4 C -0.030107 -0.035102 0.329145 5.075079 0.371215 -0.024798 5 C -0.040460 -0.023077 -0.035081 0.371215 4.996787 0.567531 6 C 0.513828 -0.040446 -0.030129 -0.024798 0.567531 4.863844 7 H 0.366952 -0.049076 0.005622 -0.000117 0.005864 -0.050073 8 H -0.038388 0.361725 -0.053196 0.005215 0.000197 0.007059 9 H 0.003486 -0.037730 0.356893 -0.028740 0.001623 0.000900 10 H 0.000898 0.001635 -0.028747 0.356926 -0.037688 0.003493 11 H 0.007059 0.000197 0.005215 -0.053187 0.361731 -0.038392 12 H -0.050069 0.005862 -0.000116 0.005621 -0.049078 0.366956 13 C -0.027126 -0.005104 -0.008675 -0.016338 0.108674 -0.014276 14 O 0.002489 -0.000062 0.000171 0.000368 -0.020446 0.001625 15 C 0.002091 0.001061 0.000003 0.000003 0.001062 0.002094 16 C -0.014270 0.108667 -0.016320 -0.008678 -0.005091 -0.027147 17 H 0.000173 -0.000104 0.000003 0.000003 -0.000104 0.000173 18 H -0.000028 0.000223 -0.000003 -0.000003 0.000224 -0.000027 19 O 0.001627 -0.020429 0.000366 0.000172 -0.000065 0.002498 20 H 0.001832 0.002199 -0.035159 0.368646 -0.034300 -0.005817 21 H -0.005795 -0.034278 0.368636 -0.035151 0.002212 0.001823 22 H 0.001154 0.001566 0.000176 -0.002056 -0.025381 -0.000241 23 H -0.000243 -0.025388 -0.002076 0.000179 0.001566 0.001156 7 8 9 10 11 12 1 C 0.366952 -0.038388 0.003486 0.000898 0.007059 -0.050069 2 C -0.049076 0.361725 -0.037730 0.001635 0.000197 0.005862 3 C 0.005622 -0.053196 0.356893 -0.028747 0.005215 -0.000116 4 C -0.000117 0.005215 -0.028740 0.356926 -0.053187 0.005621 5 C 0.005864 0.000197 0.001623 -0.037688 0.361731 -0.049078 6 C -0.050073 0.007059 0.000900 0.003493 -0.038392 0.366956 7 H 0.612043 -0.007912 -0.000185 0.000016 -0.000146 -0.007056 8 H -0.007912 0.610165 -0.001205 -0.000165 -0.000003 -0.000146 9 H -0.000185 -0.001205 0.625297 -0.011487 -0.000165 0.000016 10 H 0.000016 -0.000165 -0.011487 0.625198 -0.001218 -0.000185 11 H -0.000146 -0.000003 -0.000165 -0.001218 0.610148 -0.007910 12 H -0.007056 -0.000146 0.000016 -0.000185 -0.007910 0.612037 13 C 0.000247 0.000944 0.000464 -0.005277 -0.008927 0.000047 14 O -0.000013 -0.000014 -0.000004 0.000142 0.000695 0.000455 15 C 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 0.000109 16 C 0.000047 -0.008923 -0.005300 0.000463 0.000944 0.000247 17 H 0.000002 0.000000 0.000001 0.000001 0.000000 0.000002 18 H 0.000088 0.000003 -0.000001 -0.000001 0.000003 0.000088 19 O 0.000454 0.000693 0.000142 -0.000004 -0.000014 -0.000013 20 H -0.000002 -0.000109 0.004716 -0.043442 -0.000538 -0.000064 21 H -0.000064 -0.000546 -0.043458 0.004707 -0.000109 -0.000001 22 H 0.000012 -0.000045 -0.000512 0.007899 0.000006 -0.000105 23 H -0.000105 0.000008 0.007927 -0.000509 -0.000045 0.000012 13 14 15 16 17 18 1 C -0.027126 0.002489 0.002091 -0.014270 0.000173 -0.000028 2 C -0.005104 -0.000062 0.001061 0.108667 -0.000104 0.000223 3 C -0.008675 0.000171 0.000003 -0.016320 0.000003 -0.000003 4 C -0.016338 0.000368 0.000003 -0.008678 0.000003 -0.000003 5 C 0.108674 -0.020446 0.001062 -0.005091 -0.000104 0.000224 6 C -0.014276 0.001625 0.002094 -0.027147 0.000173 -0.000027 7 H 0.000247 -0.000013 0.000109 0.000047 0.000002 0.000088 8 H 0.000944 -0.000014 -0.000074 -0.008923 0.000000 0.000003 9 H 0.000464 -0.000004 -0.000011 -0.005300 0.000001 -0.000001 10 H -0.005277 0.000142 -0.000011 0.000463 0.000001 -0.000001 11 H -0.008927 0.000695 -0.000074 0.000944 0.000000 0.000003 12 H 0.000047 0.000455 0.000109 0.000247 0.000002 0.000088 13 C 4.925750 0.232667 -0.062503 0.511403 0.005056 0.005081 14 O 0.232667 8.198900 0.265646 -0.040892 -0.050456 -0.034091 15 C -0.062503 0.265646 4.653365 -0.062509 0.344934 0.370044 16 C 0.511403 -0.040892 -0.062509 4.925777 0.005051 0.005086 17 H 0.005056 -0.050456 0.344934 0.005051 0.685925 -0.067663 18 H 0.005081 -0.034091 0.370044 0.005086 -0.067663 0.603129 19 O -0.040894 -0.046005 0.265689 0.232662 -0.050464 -0.034093 20 H 0.002106 -0.000024 0.000000 0.000388 0.000000 0.000000 21 H 0.000389 -0.000001 0.000000 0.002107 0.000000 0.000000 22 H 0.363419 -0.034869 0.005512 -0.045546 0.000720 -0.000316 23 H -0.045547 0.002094 0.005511 0.363409 0.000720 -0.000316 19 20 21 22 23 1 C 0.001627 0.001832 -0.005795 0.001154 -0.000243 2 C -0.020429 0.002199 -0.034278 0.001566 -0.025388 3 C 0.000366 -0.035159 0.368636 0.000176 -0.002076 4 C 0.000172 0.368646 -0.035151 -0.002056 0.000179 5 C -0.000065 -0.034300 0.002212 -0.025381 0.001566 6 C 0.002498 -0.005817 0.001823 -0.000241 0.001156 7 H 0.000454 -0.000002 -0.000064 0.000012 -0.000105 8 H 0.000693 -0.000109 -0.000546 -0.000045 0.000008 9 H 0.000142 0.004716 -0.043458 -0.000512 0.007927 10 H -0.000004 -0.043442 0.004707 0.007899 -0.000509 11 H -0.000014 -0.000538 -0.000109 0.000006 -0.000045 12 H -0.000013 -0.000064 -0.000001 -0.000105 0.000012 13 C -0.040894 0.002106 0.000389 0.363419 -0.045547 14 O -0.046005 -0.000024 -0.000001 -0.034869 0.002094 15 C 0.265689 0.000000 0.000000 0.005512 0.005511 16 C 0.232662 0.000388 0.002107 -0.045546 0.363409 17 H -0.050464 0.000000 0.000000 0.000720 0.000720 18 H -0.034093 0.000000 0.000000 -0.000316 -0.000316 19 O 8.198803 -0.000001 -0.000024 0.002096 -0.034860 20 H -0.000001 0.601467 -0.010679 -0.000275 0.000014 21 H -0.000024 -0.010679 0.601477 0.000014 -0.000275 22 H 0.002096 -0.000275 0.000014 0.566944 -0.000242 23 H -0.034860 0.000014 -0.000275 -0.000242 0.566923 Mulliken charges: 1 1 C -0.101582 2 C -0.147901 3 C -0.278298 4 C -0.278297 5 C -0.147913 6 C -0.101632 7 H 0.123294 8 H 0.124718 9 H 0.127332 10 H 0.127357 11 H 0.124730 12 H 0.123294 13 C 0.078420 14 O -0.478374 15 C 0.207947 16 C 0.078425 17 H 0.126029 18 H 0.152571 19 O -0.478336 20 H 0.149040 21 H 0.149017 22 H 0.160069 23 H 0.160088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021712 2 C -0.023183 3 C -0.001949 4 C -0.001899 5 C -0.023183 6 C 0.021662 13 C 0.238489 14 O -0.478374 15 C 0.486548 16 C 0.238513 19 O -0.478336 Electronic spatial extent (au): = 1485.1909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 0.0005 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5589 YY= -66.3033 ZZ= -62.1437 XY= -0.0005 XZ= -2.8256 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4431 YY= -2.3013 ZZ= 1.8582 XY= -0.0005 XZ= -2.8256 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7676 YYY= 0.0038 ZZZ= -0.9053 XYY= 4.0796 XXY= 0.0010 XXZ= 0.4507 XZZ= -11.0207 YZZ= -0.0002 YYZ= -2.8069 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9146 YYYY= -453.5220 ZZZZ= -374.8349 XXXY= 0.0003 XXXZ= -18.8586 YYYX= 0.0026 YYYZ= 0.0002 ZZZX= -10.3937 ZZZY= 0.0121 XXYY= -281.2266 XXZZ= -255.2343 YYZZ= -134.5030 XXYZ= -0.0096 YYXZ= -1.1876 ZZXY= -0.0006 N-N= 6.491405946361D+02 E-N=-2.463388766882D+03 KE= 4.958691870022D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168160 29.026281 2 O -19.168142 29.026339 3 O -10.286024 15.888300 4 O -10.237381 15.880865 5 O -10.236774 15.892190 6 O -10.185786 15.881680 7 O -10.185615 15.887769 8 O -10.185000 15.890839 9 O -10.184982 15.885573 10 O -10.169178 15.876566 11 O -10.168688 15.886137 12 O -1.102106 2.290487 13 O -1.006405 2.783787 14 O -0.830583 1.393772 15 O -0.761107 1.732918 16 O -0.735993 1.473515 17 O -0.729960 1.511905 18 O -0.641461 1.871427 19 O -0.607859 1.697335 20 O -0.606736 1.504553 21 O -0.585295 1.405904 22 O -0.528812 1.344162 23 O -0.500661 1.235556 24 O -0.494694 0.988586 25 O -0.470846 1.372441 26 O -0.453103 1.129910 27 O -0.451440 1.557959 28 O -0.439873 1.455821 29 O -0.408475 1.373781 30 O -0.397519 1.222856 31 O -0.388486 1.335450 32 O -0.379540 1.737738 33 O -0.362671 1.576314 34 O -0.351203 2.031756 35 O -0.345833 1.372167 36 O -0.328522 2.080348 37 O -0.322524 1.474099 38 O -0.317250 1.376126 39 O -0.274658 1.485559 40 O -0.196483 1.364422 41 O -0.190501 1.731403 42 V -0.004621 1.485936 43 V 0.015436 1.609543 44 V 0.080998 0.915245 45 V 0.109302 1.687710 46 V 0.112670 1.183863 47 V 0.119643 0.934065 48 V 0.130578 1.027757 49 V 0.133834 1.168679 50 V 0.145647 1.769766 51 V 0.154503 1.476286 52 V 0.169645 1.340367 53 V 0.171659 1.165762 54 V 0.175186 1.480901 55 V 0.180024 1.674098 56 V 0.197237 1.279933 57 V 0.202995 1.210198 58 V 0.212495 2.247317 59 V 0.242895 1.377485 60 V 0.243187 1.426224 61 V 0.247894 1.298369 62 V 0.305768 1.659864 63 V 0.317429 1.461572 64 V 0.328680 1.784322 65 V 0.375842 2.420536 66 V 0.435522 1.974826 67 V 0.470776 1.836009 68 V 0.482679 1.849592 69 V 0.487320 1.723979 70 V 0.505726 1.943375 71 V 0.530405 2.090593 72 V 0.534082 2.107341 73 V 0.546815 2.682723 74 V 0.570176 2.010592 75 V 0.573647 2.105160 76 V 0.582497 1.893506 77 V 0.582920 2.332556 78 V 0.605970 2.037462 79 V 0.626446 1.941513 80 V 0.646687 2.544736 81 V 0.651717 2.585738 82 V 0.680278 2.396450 83 V 0.691786 2.207537 84 V 0.725477 2.419969 85 V 0.738151 2.502923 86 V 0.747128 2.102310 87 V 0.763053 2.595300 88 V 0.804863 2.689992 89 V 0.813037 2.493335 90 V 0.824726 2.636064 91 V 0.835675 2.550294 92 V 0.847799 2.543851 93 V 0.849118 2.717337 94 V 0.859090 2.467715 95 V 0.866604 2.758901 96 V 0.882276 2.477069 97 V 0.888051 2.763377 98 V 0.891084 2.716568 99 V 0.897245 2.420999 100 V 0.904018 2.640498 101 V 0.919502 2.645825 102 V 0.950539 2.581737 103 V 0.962275 2.723113 104 V 0.973363 2.502760 105 V 0.985621 2.701482 106 V 1.011373 2.627174 107 V 1.053416 2.444193 108 V 1.076069 2.863557 109 V 1.120455 2.670030 110 V 1.129651 2.448998 111 V 1.140311 2.491411 112 V 1.148079 2.912572 113 V 1.199604 2.731270 114 V 1.202985 2.410469 115 V 1.251510 2.442996 116 V 1.289950 2.613158 117 V 1.314354 3.089258 118 V 1.329296 2.513652 119 V 1.399938 2.550948 120 V 1.415033 2.593804 121 V 1.441404 2.613740 122 V 1.462971 2.614744 123 V 1.486736 2.665564 124 V 1.533144 2.751268 125 V 1.563775 2.815613 126 V 1.584187 2.784712 127 V 1.629009 2.826490 128 V 1.643989 2.794613 129 V 1.679913 2.875240 130 V 1.732415 2.883786 131 V 1.746860 2.873381 132 V 1.759808 3.108685 133 V 1.792124 3.008172 134 V 1.857992 3.081156 135 V 1.870910 3.167588 136 V 1.893792 3.375234 137 V 1.898637 3.266124 138 V 1.944164 3.272867 139 V 1.961284 3.454049 140 V 1.963131 3.439649 141 V 1.988865 3.731494 142 V 2.013108 3.677769 143 V 2.015450 3.676099 144 V 2.023237 3.500420 145 V 2.059206 3.569033 146 V 2.077803 3.498349 147 V 2.098792 3.469750 148 V 2.113568 3.535419 149 V 2.181284 3.674343 150 V 2.183786 3.631719 151 V 2.237816 3.551400 152 V 2.261879 3.625906 153 V 2.278140 3.580666 154 V 2.279587 3.533924 155 V 2.316257 3.724366 156 V 2.318613 3.591514 157 V 2.372377 3.754086 158 V 2.414584 3.847200 159 V 2.448602 3.809327 160 V 2.459877 3.794974 161 V 2.464077 3.874467 162 V 2.482317 3.840179 163 V 2.510865 4.035281 164 V 2.550459 3.953342 165 V 2.590761 4.382898 166 V 2.633659 4.414796 167 V 2.648721 4.252926 168 V 2.674128 4.230530 169 V 2.691909 4.389559 170 V 2.701496 4.314876 171 V 2.754731 4.306747 172 V 2.767648 4.287721 173 V 2.803430 4.638436 174 V 2.888652 4.501859 175 V 2.896701 4.659993 176 V 2.943392 4.756897 177 V 3.132741 4.935531 178 V 3.137583 4.878508 179 V 4.011930 10.923938 180 V 4.124258 10.773967 181 V 4.127725 10.127539 182 V 4.223129 10.317991 183 V 4.288338 10.231770 184 V 4.360756 10.435563 185 V 4.379885 10.329468 186 V 4.448620 10.394578 187 V 4.509003 10.502738 188 V 4.603246 10.567462 189 V 4.870922 11.529525 Total kinetic energy from orbitals= 4.958691870022D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|KK3015|22-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,0.7850937969,0.7046394258,1.5297943912|C,1.1076127575,1.3664078502 ,0.359285018|C,2.1151814649,0.7798357363,-0.6075867377|C,2.116033349,- 0.7778264824,-0.6082834251|C,1.107957752,-1.366379017,0.3568543941|C,0 .7851411197,-0.7067999955,1.5285220118|H,0.3183048292,1.2435102247,2.3 504444398|H,0.9700664965,2.4453828137,0.3077242878|H,1.9431144633,1.17 31472261,-1.6185370517|H,1.9457491738,-1.1703959801,-1.6198110361|H,0. 9706620173,-2.4452865888,0.3033248075|H,0.3182574907,-1.2471763354,2.3 48126831|C,-0.7162962524,-0.690920327,-0.8721487022|O,-1.7802314641,-1 .1446587756,-0.0961049044|C,-2.578758286,-0.0011352499,0.1736688154|C, -0.7168424279,0.6924720608,-0.8705440059|H,-3.4678777673,-0.0005923753 ,-0.4816466272|H,-2.876677936,-0.0025970921,1.2258800068|O,-1.78101388 2,1.1434634486,-0.0932374178|H,3.1133126503,-1.1384409284,-0.320900853 5|H,3.1124580824,1.1413052418,-0.3212816555|H,-0.3879444589,-1.3443418 684,-1.6688038749|H,-0.389022969,1.3481329879,-1.6655697114||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.735e-009|RMSF=8.481e- 006|Dipole=0.062453,0.0006656,-0.4247441|Quadrupole=0.4500203,-1.71096 56,1.2609454,0.0026888,-2.1273427,-0.0045596|PG=C01 [X(C9H12O2)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 23 minutes 42.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:17:46 2018. 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=1,24=100,25=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=3,18=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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7850937969,0.7046394258,1.5297943912 C,0,1.1076127575,1.3664078502,0.359285018 C,0,2.1151814649,0.7798357363,-0.6075867377 C,0,2.116033349,-0.7778264824,-0.6082834251 C,0,1.107957752,-1.366379017,0.3568543941 C,0,0.7851411197,-0.7067999955,1.5285220118 H,0,0.3183048292,1.2435102247,2.3504444398 H,0,0.9700664965,2.4453828137,0.3077242878 H,0,1.9431144633,1.1731472261,-1.6185370517 H,0,1.9457491738,-1.1703959801,-1.6198110361 H,0,0.9706620173,-2.4452865888,0.3033248075 H,0,0.3182574907,-1.2471763354,2.348126831 C,0,-0.7162962524,-0.690920327,-0.8721487022 O,0,-1.7802314641,-1.1446587756,-0.0961049044 C,0,-2.578758286,-0.0011352499,0.1736688154 C,0,-0.7168424279,0.6924720608,-0.8705440059 H,0,-3.4678777673,-0.0005923753,-0.4816466272 H,0,-2.876677936,-0.0025970921,1.2258800068 O,0,-1.781013882,1.1434634486,-0.0932374178 H,0,3.1133126503,-1.1384409284,-0.3209008535 H,0,3.1124580824,1.1413052418,-0.3212816555 H,0,-0.3879444589,-1.3443418684,-1.6688038749 H,0,-0.389022969,1.3481329879,-1.6655697114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3012 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5577 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.301 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5425 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1291 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.676 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.0012 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.3145 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9465 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 94.1769 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 99.4821 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8252 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.1619 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 108.0624 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.9636 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.1845 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.3216 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8257 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.9624 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.1833 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.1684 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 108.0534 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.3257 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.661 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.9506 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 94.2006 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.0012 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 97.3232 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 99.4759 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5398 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7619 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1326 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 102.2613 calculate D2E/DX2 analytically ! ! A32 A(5,13,16) 107.0522 calculate D2E/DX2 analytically ! ! A33 A(5,13,22) 88.5892 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 108.9541 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 116.4582 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 127.2438 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 105.8397 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 109.8899 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 109.559 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 107.2934 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 110.5829 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 109.8893 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 109.5644 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 107.0482 calculate D2E/DX2 analytically ! ! A45 A(2,16,19) 102.2787 calculate D2E/DX2 analytically ! ! A46 A(2,16,23) 88.5673 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 108.9496 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 127.253 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 116.46 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 105.8448 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.2783 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.15 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 66.0171 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 161.0221 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 5.4504 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -99.6825 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0119 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -165.7443 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 165.7653 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0091 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 31.4884 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 156.1024 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -89.3267 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -172.2301 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -47.6161 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 66.9548 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -69.5664 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 55.0476 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 169.6186 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -57.1177 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 57.361 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 174.1497 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 64.5581 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 179.0368 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -64.1744 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) -178.25 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -63.7713 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 53.0174 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0685 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 124.2513 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -120.0927 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -124.1062 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0766 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 115.7327 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 120.2414 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -115.5757 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.0803 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -31.593 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 172.1534 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 69.4837 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -156.2109 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 47.5355 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,13) -55.1343 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 89.2148 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -67.0388 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,13) -169.7086 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.2964 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -161.0017 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -171.1599 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -5.458 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,1) -66.029 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,12) 99.6729 calculate D2E/DX2 analytically ! ! D53 D(4,5,13,14) -179.0723 calculate D2E/DX2 analytically ! ! D54 D(4,5,13,16) -64.5947 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,22) 64.1371 calculate D2E/DX2 analytically ! ! D56 D(6,5,13,14) -57.4058 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,16) 57.0718 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,22) -174.1963 calculate D2E/DX2 analytically ! ! D59 D(11,5,13,14) 63.7273 calculate D2E/DX2 analytically ! ! D60 D(11,5,13,16) 178.2049 calculate D2E/DX2 analytically ! ! D61 D(11,5,13,22) -53.0633 calculate D2E/DX2 analytically ! ! D62 D(5,13,14,15) 123.7694 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) 10.6948 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -141.6412 calculate D2E/DX2 analytically ! ! D65 D(5,13,16,2) 0.0267 calculate D2E/DX2 analytically ! ! D66 D(5,13,16,19) -109.8792 calculate D2E/DX2 analytically ! ! D67 D(5,13,16,23) 101.5842 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,2) 109.9164 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) 0.0106 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -148.5261 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,2) -101.5594 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 148.5348 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) -0.0019 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 102.2081 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -136.1037 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) -17.2347 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) 17.2417 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -102.2014 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 136.1073 calculate D2E/DX2 analytically ! ! D80 D(2,16,19,15) -123.7891 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) -10.7127 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 141.6371 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 0.785094 0.704639 1.529794 2 6 0 1.107613 1.366408 0.359285 3 6 0 2.115181 0.779836 -0.607587 4 6 0 2.116033 -0.777826 -0.608283 5 6 0 1.107958 -1.366379 0.356854 6 6 0 0.785141 -0.706800 1.528522 7 1 0 0.318305 1.243510 2.350444 8 1 0 0.970066 2.445383 0.307724 9 1 0 1.943114 1.173147 -1.618537 10 1 0 1.945749 -1.170396 -1.619811 11 1 0 0.970662 -2.445287 0.303325 12 1 0 0.318257 -1.247176 2.348127 13 6 0 -0.716296 -0.690920 -0.872149 14 8 0 -1.780231 -1.144659 -0.096105 15 6 0 -2.578758 -0.001135 0.173669 16 6 0 -0.716842 0.692472 -0.870544 17 1 0 -3.467878 -0.000592 -0.481647 18 1 0 -2.876678 -0.002597 1.225880 19 8 0 -1.781014 1.143463 -0.093237 20 1 0 3.113313 -1.138441 -0.320901 21 1 0 3.112458 1.141305 -0.321282 22 1 0 -0.387944 -1.344342 -1.668804 23 1 0 -0.389023 1.348133 -1.665570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.518568 1.514630 0.000000 4 C 2.922410 2.559461 1.557663 0.000000 5 C 2.401905 2.732788 2.559469 1.514629 0.000000 6 C 1.411440 2.401935 2.922679 2.518384 1.382773 7 H 1.087079 2.145420 3.491949 4.008953 3.377791 8 H 2.134914 1.088928 2.218813 3.541382 3.814572 9 H 3.387108 2.155735 1.098327 2.203818 3.323981 10 H 3.844853 3.324856 2.203794 1.098315 2.155808 11 H 3.385365 3.814564 3.541341 2.218857 1.088925 12 H 2.167300 3.377780 4.009234 3.491797 2.145461 13 C 3.157703 3.012586 3.201622 2.845921 2.300999 14 O 3.555889 3.853892 4.374875 3.946869 2.931888 15 C 3.694955 3.936237 4.822172 4.822423 3.935648 16 C 2.831534 2.301153 2.845547 3.202459 3.012519 17 H 4.757207 4.848811 5.638748 5.639166 4.848374 18 H 3.741807 4.301132 5.375171 5.375156 4.300282 19 O 3.067851 2.932345 3.946786 4.375341 3.853317 20 H 3.498946 3.280206 2.181339 1.098725 2.129027 21 H 3.005625 2.129142 1.098723 2.181353 3.281215 22 H 3.975597 3.701081 3.450210 2.777688 2.518234 23 H 3.464533 2.517993 2.777288 3.451502 3.701314 6 7 8 9 10 6 C 0.000000 7 H 2.167303 0.000000 8 H 3.385380 2.458047 0.000000 9 H 3.844357 4.289262 2.505172 0.000000 10 H 3.387319 4.923256 4.212031 2.343545 0.000000 11 H 2.134915 4.268898 4.890671 4.210971 2.504914 12 H 1.087078 2.490688 4.268851 4.922657 4.289424 13 C 2.831570 3.898401 3.751309 3.332313 2.806311 14 O 3.067942 4.011584 4.540442 4.642556 4.025578 15 C 3.694511 3.831510 4.312491 5.003826 5.005488 16 C 3.157441 3.427818 2.703086 2.804623 3.334827 17 H 4.756856 4.889142 5.128474 5.652347 5.654309 18 H 3.741178 3.609064 4.651135 5.718696 5.719923 19 O 3.555099 3.223155 3.069887 4.024494 4.644689 20 H 3.004507 4.541128 4.222850 2.897700 1.746824 21 H 3.500524 3.867281 2.585751 1.746783 2.896783 22 H 3.464893 4.832197 4.484738 3.431343 2.340680 23 H 3.975378 4.079170 2.635331 2.339166 3.434566 11 12 13 14 15 11 H 0.000000 12 H 2.458112 0.000000 13 C 2.702844 3.427812 0.000000 14 O 3.068972 3.223109 1.392868 0.000000 15 C 4.311504 3.830612 2.244616 1.420588 0.000000 16 C 3.751156 3.897885 1.383393 2.259558 2.244594 17 H 5.127704 4.888395 2.863607 2.075013 1.104523 18 H 4.649717 3.607773 3.089136 2.062558 1.093575 19 O 4.539615 4.010282 2.259489 2.288124 1.420472 20 H 2.586205 3.866247 3.894875 4.898709 5.825610 21 H 4.223868 4.542922 4.280171 5.405067 5.825812 22 H 2.635751 4.079693 1.081404 2.109910 3.162052 23 H 4.485011 4.831732 2.212321 3.257713 3.162003 16 17 18 19 20 16 C 0.000000 17 H 2.863525 0.000000 18 H 3.089175 1.806978 0.000000 19 O 1.392860 2.074906 2.062524 0.000000 20 H 4.280705 6.680764 6.289885 5.404938 0.000000 21 H 3.894443 6.680604 6.290626 4.898783 2.279746 22 H 2.212240 3.563845 4.046390 3.257641 3.757398 23 H 1.081399 3.563717 4.046403 2.109919 4.500838 21 22 23 21 H 0.000000 22 H 4.499675 0.000000 23 H 3.756362 2.692477 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813934 0.706048 1.466645 2 6 0 1.103150 1.366443 0.286696 3 6 0 2.082558 0.778485 -0.707873 4 6 0 2.082908 -0.779177 -0.706899 5 6 0 1.102581 -1.366345 0.287231 6 6 0 0.813509 -0.705392 1.466909 7 1 0 0.370901 1.245962 2.299685 8 1 0 0.964523 2.445408 0.237904 9 1 0 1.881856 1.170764 -1.713934 10 1 0 1.883729 -1.172780 -1.712732 11 1 0 0.963481 -2.445263 0.238813 12 1 0 0.370019 -1.244725 2.300081 13 6 0 -0.755767 -0.691593 -0.889990 14 8 0 -1.797281 -1.144132 -0.083431 15 6 0 -2.587437 -0.000047 0.207757 16 6 0 -0.755840 0.691800 -0.889876 17 1 0 -3.494881 0.000091 -0.421940 18 1 0 -2.855233 -0.000272 1.268036 19 8 0 -1.797275 1.143992 -0.083033 20 1 0 3.087865 -1.139820 -0.447677 21 1 0 3.087704 1.139924 -0.450515 22 1 0 -0.450467 -1.345986 -1.694972 23 1 0 -0.450621 1.346491 -1.694639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533724 0.9990284 0.9274157 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.538111959184 1.334236584729 2.771558198351 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.538111959184 1.334236584729 2.771558198351 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.538111959184 1.334236584729 2.771558198351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.538111959184 1.334236584729 2.771558198351 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084650840443 2.582202573484 0.541777045345 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.084650840443 2.582202573484 0.541777045345 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.084650840443 2.582202573484 0.541777045345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084650840443 2.582202573484 0.541777045345 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.935463673145 1.471123624071 -1.337686807875 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.935463673145 1.471123624071 -1.337686807875 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.935463673145 1.471123624071 -1.337686807875 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.935463673145 1.471123624071 -1.337686807875 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.936125802416 -1.472431460556 -1.335844783741 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.936125802416 -1.472431460556 -1.335844783741 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.936125802416 -1.472431460556 -1.335844783741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.936125802416 -1.472431460556 -1.335844783741 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.083575901461 -2.582018058067 0.542788153213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.083575901461 -2.582018058067 0.542788153213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.083575901461 -2.582018058067 0.542788153213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.083575901461 -2.582018058067 0.542788153213 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.537308663524 -1.332998292642 2.772055353808 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.537308663524 -1.332998292642 2.772055353808 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.537308663524 -1.332998292642 2.772055353808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.537308663524 -1.332998292642 2.772055353808 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.700902232044 2.354527620752 4.345774480662 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.700902232044 2.354527620752 4.345774480662 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.822683463268 4.621151646756 0.449573233530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.822683463268 4.621151646756 0.449573233530 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.556191611447 2.212422931936 -3.238865500264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 3.556191611447 2.212422931936 -3.238865500264 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.559731449237 -2.216233363868 -3.236593560064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.559731449237 -2.216233363868 -3.236593560064 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.820715701768 -4.620877569307 0.451290283782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.820715701768 -4.620877569307 0.451290283782 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.699233642343 -2.352189543962 4.346522236041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.699233642343 -2.352189543962 4.346522236041 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.428192328974 -1.306921647033 -1.681837155822 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.428192328974 -1.306921647033 -1.681837155822 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.428192328974 -1.306921647033 -1.681837155822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.428192328974 -1.306921647033 -1.681837155822 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 41 S 6 bf 118 - 118 -3.396369174458 -2.162096466460 -0.157661999300 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 42 SP 3 bf 119 - 122 -3.396369174458 -2.162096466460 -0.157661999300 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 43 SP 1 bf 123 - 126 -3.396369174458 -2.162096466460 -0.157661999300 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 44 D 1 bf 127 - 132 -3.396369174458 -2.162096466460 -0.157661999300 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -4.889548238392 -0.000088485909 0.392604351689 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -4.889548238392 -0.000088485909 0.392604351689 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -4.889548238392 -0.000088485909 0.392604351689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -4.889548238392 -0.000088485909 0.392604351689 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -1.428329814628 1.307313050294 -1.681622009419 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -1.428329814628 1.307313050294 -1.681622009419 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -1.428329814628 1.307313050294 -1.681622009419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -1.428329814628 1.307313050294 -1.681622009419 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -6.604368232401 0.000172029006 -0.797350155124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -6.604368232401 0.000172029006 -0.797350155124 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -5.395608942126 -0.000513727129 2.396241689035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -5.395608942126 -0.000513727129 2.396241689035 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 57 S 6 bf 167 - 167 -3.396356604904 2.161831478699 -0.156909696518 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 58 SP 3 bf 168 - 171 -3.396356604904 2.161831478699 -0.156909696518 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 59 SP 1 bf 172 - 175 -3.396356604904 2.161831478699 -0.156909696518 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 60 D 1 bf 176 - 181 -3.396356604904 2.161831478699 -0.156909696518 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.835219037558 -2.153948033136 -0.845986941083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.835219037558 -2.153948033136 -0.845986941083 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.834915396313 2.154144895536 -0.851349398143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.834915396313 2.154144895536 -0.851349398143 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.851258496529 -2.543544222142 -3.203033030261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.851258496529 -2.543544222142 -3.203033030261 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.851549377096 2.544499907424 -3.202403844859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.851549377096 2.544499907424 -3.202403844859 0.1612777588D+00 0.1000000000D+01 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 649.1405946361 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_TS_b3lyp_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586526 A.U. after 1 cycles NFock= 1 Conv=0.35D-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 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.85D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13383 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 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 0.69179 0.72548 0.73815 0.74713 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81304 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01137 Alpha virt. eigenvalues -- 1.05342 1.07607 1.12046 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19960 1.20299 1.25151 1.28995 Alpha virt. eigenvalues -- 1.31435 1.32930 1.39994 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53314 1.56378 1.58419 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67991 1.73242 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79212 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01311 2.01545 2.02324 2.05921 2.07780 Alpha virt. eigenvalues -- 2.09879 2.11357 2.18128 2.18379 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27814 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44860 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48232 2.51086 2.55046 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64872 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80343 2.88865 2.89670 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01193 4.12426 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00082 0.00051 0.00056 0.00021 -0.00042 7 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 8 3PY 0.00024 -0.00015 0.00012 -0.00018 0.00110 9 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 18 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00103 -0.00009 -0.00054 0.00143 -0.00417 22 3PX 0.00012 0.00009 0.00018 -0.00077 0.00116 23 3PY -0.00042 0.00006 0.00038 -0.00027 0.00133 24 3PZ -0.00029 -0.00013 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 31 3 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 32 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 33 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 34 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 35 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 36 3S -0.00095 0.00012 0.00003 0.00021 0.00052 37 3PX 0.00046 -0.00010 -0.00022 -0.00031 0.00031 38 3PY 0.00008 -0.00015 -0.00017 0.00003 -0.00019 39 3PZ -0.00017 -0.00001 0.00006 -0.00029 0.00052 40 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 41 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 42 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 43 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 44 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 47 2S -0.00004 0.00012 -0.00005 -0.00009 -0.00007 48 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 51 3S 0.00036 -0.00089 0.00003 0.00020 -0.00051 52 3PX -0.00022 0.00042 -0.00022 -0.00030 -0.00031 53 3PY 0.00017 -0.00004 0.00017 -0.00004 -0.00019 54 3PZ 0.00003 -0.00017 0.00006 -0.00029 -0.00052 55 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 56 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 57 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 58 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 59 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 61 5 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 62 2S 0.00003 -0.00013 0.00008 -0.00040 -0.00093 63 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 64 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 65 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 66 3S -0.00035 0.00098 -0.00054 0.00143 0.00418 67 3PX 0.00006 0.00014 0.00018 -0.00077 -0.00117 68 3PY -0.00017 0.00039 -0.00038 0.00028 0.00133 69 3PZ -0.00006 -0.00032 -0.00029 -0.00005 0.00027 70 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 71 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 72 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 73 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 74 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 75 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 76 6 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 77 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00032 78 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 79 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00003 80 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 81 3S 0.00070 -0.00066 0.00056 0.00021 0.00042 82 3PX -0.00006 0.00008 -0.00004 -0.00015 -0.00041 83 3PY 0.00021 -0.00020 -0.00012 0.00018 0.00110 84 3PZ -0.00020 0.00027 -0.00013 -0.00010 0.00054 85 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 86 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 87 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 88 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 89 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 90 4YZ -0.00001 0.00001 0.00000 0.00004 -0.00001 91 7 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 92 2S -0.00006 0.00002 -0.00005 -0.00014 0.00013 93 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 94 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 95 9 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 96 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 97 10 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 98 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 101 12 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 102 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 103 13 C 1S -0.00001 0.00000 -0.00012 0.70147 0.70293 104 2S 0.00003 0.00029 -0.00037 0.03457 0.03565 105 2PX 0.00008 -0.00024 -0.00006 -0.00042 -0.00032 106 2PY -0.00001 -0.00015 -0.00013 -0.00028 0.00007 107 2PZ -0.00005 0.00022 0.00003 0.00052 0.00061 108 3S 0.00049 -0.00203 0.00100 -0.00726 -0.01891 109 3PX -0.00062 0.00095 -0.00084 -0.00004 -0.00002 110 3PY -0.00007 0.00067 0.00051 0.00056 -0.00447 111 3PZ 0.00054 -0.00088 0.00071 -0.00060 -0.00249 112 4XX -0.00004 0.00009 0.00012 -0.00638 -0.00612 113 4YY -0.00012 0.00008 -0.00003 -0.00642 -0.00590 114 4ZZ -0.00005 0.00004 -0.00006 -0.00634 -0.00608 115 4XY 0.00001 0.00007 -0.00004 0.00009 -0.00004 116 4XZ 0.00002 -0.00007 -0.00017 -0.00020 -0.00020 117 4YZ -0.00002 -0.00007 -0.00001 0.00008 0.00001 118 14 O 1S -0.12650 0.98461 -0.00006 -0.00003 -0.00013 119 2S -0.00321 0.02555 0.00005 0.00011 -0.00031 120 2PX -0.00003 0.00012 0.00010 -0.00010 -0.00007 121 2PY -0.00014 0.00087 0.00000 0.00004 -0.00003 122 2PZ 0.00004 -0.00031 -0.00005 0.00003 0.00003 123 3S -0.00194 0.01302 0.00094 -0.00008 0.00324 124 3PX -0.00010 0.00029 -0.00058 0.00043 0.00052 125 3PY 0.00004 0.00039 -0.00045 -0.00072 0.00023 126 3PZ 0.00011 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-0.00004 -0.00006 -0.00017 0.00000 147 4YZ -0.00005 0.00004 0.00000 0.00000 0.00006 148 16 C 1S 0.00001 -0.00001 -0.00012 0.70259 -0.70181 149 2S 0.00028 0.00010 -0.00037 0.03463 -0.03559 150 2PX -0.00026 0.00002 -0.00006 -0.00042 0.00032 151 2PY 0.00015 0.00004 0.00013 0.00028 0.00007 152 2PZ 0.00023 0.00000 0.00003 0.00052 -0.00061 153 3S -0.00209 -0.00004 0.00100 -0.00728 0.01890 154 3PX 0.00107 -0.00036 -0.00084 -0.00005 0.00002 155 3PY -0.00067 -0.00010 -0.00051 -0.00055 -0.00447 156 3PZ -0.00099 0.00030 0.00071 -0.00060 0.00249 157 4XX 0.00010 -0.00001 0.00012 -0.00639 0.00611 158 4YY 0.00011 -0.00010 -0.00003 -0.00643 0.00589 159 4ZZ 0.00005 -0.00004 -0.00006 -0.00635 0.00607 160 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00004 161 4XZ -0.00007 0.00001 -0.00017 -0.00020 0.00020 162 4YZ 0.00006 0.00004 0.00001 -0.00008 0.00001 163 17 H 1S 0.00008 0.00010 -0.00010 -0.00021 0.00000 164 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 165 18 H 1S 0.00010 0.00013 -0.00017 -0.00001 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125 3PY 0.56110 126 3PZ 0.60068 127 4XX 0.00299 128 4YY -0.00141 129 4ZZ -0.00756 130 4XY 0.00877 131 4XZ 0.00462 132 4YZ 0.00584 133 15 C 1S 1.99194 134 2S 0.71161 135 2PX 0.67636 136 2PY 0.53363 137 2PZ 0.77478 138 3S 0.44898 139 3PX 0.18884 140 3PY 0.10121 141 3PZ 0.28841 142 4XX 0.00763 143 4YY 0.00402 144 4ZZ 0.01051 145 4XY 0.02512 146 4XZ 0.01631 147 4YZ 0.01271 148 16 C 1S 1.99220 149 2S 0.70369 150 2PX 0.60643 151 2PY 0.75460 152 2PZ 0.64390 153 3S 0.48905 154 3PX 0.27370 155 3PY 0.17607 156 3PZ 0.24782 157 4XX -0.00674 158 4YY 0.00492 159 4ZZ -0.00147 160 4XY 0.01211 161 4XZ 0.01183 162 4YZ 0.01347 163 17 H 1S 0.54065 164 2S 0.33332 165 18 H 1S 0.54105 166 2S 0.30638 167 19 O 1S 1.99235 168 2S 0.89848 169 2PX 0.90465 170 2PY 0.96625 171 2PZ 1.04401 172 3S 1.01128 173 3PX 0.48635 174 3PY 0.56109 175 3PZ 0.60064 176 4XX 0.00299 177 4YY -0.00142 178 4ZZ -0.00756 179 4XY 0.00877 180 4XZ 0.00462 181 4YZ 0.00584 182 20 H 1S 0.52925 183 2S 0.32171 184 21 H 1S 0.52925 185 2S 0.32173 186 22 H 1S 0.52886 187 2S 0.31107 188 23 H 1S 0.52886 189 2S 0.31105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863671 0.567604 -0.024796 -0.030106 -0.040460 0.513828 2 C 0.567604 4.996700 0.371257 -0.035102 -0.023077 -0.040446 3 C -0.024796 0.371257 5.075110 0.329145 -0.035081 -0.030129 4 C -0.030106 -0.035102 0.329145 5.075079 0.371215 -0.024798 5 C -0.040460 -0.023077 -0.035081 0.371215 4.996787 0.567531 6 C 0.513828 -0.040446 -0.030129 -0.024798 0.567531 4.863844 7 H 0.366952 -0.049076 0.005622 -0.000117 0.005864 -0.050073 8 H -0.038388 0.361725 -0.053196 0.005215 0.000197 0.007059 9 H 0.003486 -0.037730 0.356893 -0.028740 0.001623 0.000900 10 H 0.000898 0.001635 -0.028747 0.356926 -0.037688 0.003493 11 H 0.007059 0.000197 0.005215 -0.053187 0.361731 -0.038392 12 H -0.050069 0.005862 -0.000116 0.005621 -0.049078 0.366956 13 C -0.027126 -0.005104 -0.008675 -0.016338 0.108674 -0.014276 14 O 0.002489 -0.000062 0.000171 0.000368 -0.020446 0.001625 15 C 0.002091 0.001061 0.000003 0.000003 0.001062 0.002094 16 C -0.014270 0.108667 -0.016320 -0.008678 -0.005091 -0.027147 17 H 0.000173 -0.000104 0.000003 0.000003 -0.000104 0.000173 18 H -0.000028 0.000223 -0.000003 -0.000003 0.000224 -0.000027 19 O 0.001627 -0.020429 0.000366 0.000172 -0.000065 0.002498 20 H 0.001832 0.002199 -0.035159 0.368646 -0.034300 -0.005817 21 H -0.005795 -0.034278 0.368636 -0.035151 0.002212 0.001823 22 H 0.001154 0.001566 0.000176 -0.002056 -0.025381 -0.000241 23 H -0.000243 -0.025388 -0.002076 0.000179 0.001566 0.001156 7 8 9 10 11 12 1 C 0.366952 -0.038388 0.003486 0.000898 0.007059 -0.050069 2 C -0.049076 0.361725 -0.037730 0.001635 0.000197 0.005862 3 C 0.005622 -0.053196 0.356893 -0.028747 0.005215 -0.000116 4 C -0.000117 0.005215 -0.028740 0.356926 -0.053187 0.005621 5 C 0.005864 0.000197 0.001623 -0.037688 0.361731 -0.049078 6 C -0.050073 0.007059 0.000900 0.003493 -0.038392 0.366956 7 H 0.612043 -0.007912 -0.000185 0.000016 -0.000146 -0.007056 8 H -0.007912 0.610165 -0.001205 -0.000165 -0.000003 -0.000146 9 H -0.000185 -0.001205 0.625297 -0.011487 -0.000165 0.000016 10 H 0.000016 -0.000165 -0.011487 0.625198 -0.001218 -0.000185 11 H -0.000146 -0.000003 -0.000165 -0.001218 0.610148 -0.007910 12 H -0.007056 -0.000146 0.000016 -0.000185 -0.007910 0.612036 13 C 0.000247 0.000944 0.000464 -0.005277 -0.008927 0.000047 14 O -0.000013 -0.000014 -0.000004 0.000142 0.000695 0.000455 15 C 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 0.000109 16 C 0.000047 -0.008923 -0.005300 0.000463 0.000944 0.000247 17 H 0.000002 0.000000 0.000001 0.000001 0.000000 0.000002 18 H 0.000088 0.000003 -0.000001 -0.000001 0.000003 0.000088 19 O 0.000454 0.000693 0.000142 -0.000004 -0.000014 -0.000013 20 H -0.000002 -0.000109 0.004716 -0.043442 -0.000538 -0.000064 21 H -0.000064 -0.000546 -0.043458 0.004707 -0.000109 -0.000001 22 H 0.000012 -0.000045 -0.000512 0.007899 0.000006 -0.000105 23 H -0.000105 0.000008 0.007927 -0.000509 -0.000045 0.000012 13 14 15 16 17 18 1 C -0.027126 0.002489 0.002091 -0.014270 0.000173 -0.000028 2 C -0.005104 -0.000062 0.001061 0.108667 -0.000104 0.000223 3 C -0.008675 0.000171 0.000003 -0.016320 0.000003 -0.000003 4 C -0.016338 0.000368 0.000003 -0.008678 0.000003 -0.000003 5 C 0.108674 -0.020446 0.001062 -0.005091 -0.000104 0.000224 6 C -0.014276 0.001625 0.002094 -0.027147 0.000173 -0.000027 7 H 0.000247 -0.000013 0.000109 0.000047 0.000002 0.000088 8 H 0.000944 -0.000014 -0.000074 -0.008923 0.000000 0.000003 9 H 0.000464 -0.000004 -0.000011 -0.005300 0.000001 -0.000001 10 H -0.005277 0.000142 -0.000011 0.000463 0.000001 -0.000001 11 H -0.008927 0.000695 -0.000074 0.000944 0.000000 0.000003 12 H 0.000047 0.000455 0.000109 0.000247 0.000002 0.000088 13 C 4.925751 0.232667 -0.062503 0.511403 0.005056 0.005081 14 O 0.232667 8.198901 0.265646 -0.040892 -0.050456 -0.034091 15 C -0.062503 0.265646 4.653365 -0.062509 0.344934 0.370044 16 C 0.511403 -0.040892 -0.062509 4.925776 0.005051 0.005086 17 H 0.005056 -0.050456 0.344934 0.005051 0.685925 -0.067663 18 H 0.005081 -0.034091 0.370044 0.005086 -0.067663 0.603129 19 O -0.040894 -0.046005 0.265689 0.232662 -0.050464 -0.034093 20 H 0.002106 -0.000024 0.000000 0.000388 0.000000 0.000000 21 H 0.000389 -0.000001 0.000000 0.002107 0.000000 0.000000 22 H 0.363419 -0.034869 0.005512 -0.045546 0.000720 -0.000316 23 H -0.045547 0.002094 0.005511 0.363409 0.000720 -0.000316 19 20 21 22 23 1 C 0.001627 0.001832 -0.005795 0.001154 -0.000243 2 C -0.020429 0.002199 -0.034278 0.001566 -0.025388 3 C 0.000366 -0.035159 0.368636 0.000176 -0.002076 4 C 0.000172 0.368646 -0.035151 -0.002056 0.000179 5 C -0.000065 -0.034300 0.002212 -0.025381 0.001566 6 C 0.002498 -0.005817 0.001823 -0.000241 0.001156 7 H 0.000454 -0.000002 -0.000064 0.000012 -0.000105 8 H 0.000693 -0.000109 -0.000546 -0.000045 0.000008 9 H 0.000142 0.004716 -0.043458 -0.000512 0.007927 10 H -0.000004 -0.043442 0.004707 0.007899 -0.000509 11 H -0.000014 -0.000538 -0.000109 0.000006 -0.000045 12 H -0.000013 -0.000064 -0.000001 -0.000105 0.000012 13 C -0.040894 0.002106 0.000389 0.363419 -0.045547 14 O -0.046005 -0.000024 -0.000001 -0.034869 0.002094 15 C 0.265689 0.000000 0.000000 0.005512 0.005511 16 C 0.232662 0.000388 0.002107 -0.045546 0.363409 17 H -0.050464 0.000000 0.000000 0.000720 0.000720 18 H -0.034093 0.000000 0.000000 -0.000316 -0.000316 19 O 8.198803 -0.000001 -0.000024 0.002096 -0.034860 20 H -0.000001 0.601467 -0.010679 -0.000275 0.000014 21 H -0.000024 -0.010679 0.601477 0.000014 -0.000275 22 H 0.002096 -0.000275 0.000014 0.566944 -0.000242 23 H -0.034860 0.000014 -0.000275 -0.000242 0.566923 Mulliken charges: 1 1 C -0.101582 2 C -0.147900 3 C -0.278298 4 C -0.278297 5 C -0.147913 6 C -0.101633 7 H 0.123294 8 H 0.124718 9 H 0.127332 10 H 0.127357 11 H 0.124730 12 H 0.123294 13 C 0.078419 14 O -0.478375 15 C 0.207947 16 C 0.078426 17 H 0.126029 18 H 0.152571 19 O -0.478336 20 H 0.149040 21 H 0.149017 22 H 0.160069 23 H 0.160088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021712 2 C -0.023182 3 C -0.001949 4 C -0.001899 5 C -0.023183 6 C 0.021661 13 C 0.238488 14 O -0.478375 15 C 0.486548 16 C 0.238514 19 O -0.478336 APT charges: 1 1 C -0.067965 2 C 0.096327 3 C 0.094288 4 C 0.094274 5 C 0.096442 6 C -0.068176 7 H 0.007983 8 H -0.023360 9 H -0.045927 10 H -0.045900 11 H -0.023335 12 H 0.007983 13 C 0.311564 14 O -0.647115 15 C 0.812939 16 C 0.311602 17 H -0.128389 18 H -0.052780 19 O -0.647221 20 H -0.051926 21 H -0.051907 22 H 0.010305 23 H 0.010292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059982 2 C 0.072967 3 C -0.003545 4 C -0.003552 5 C 0.073106 6 C -0.060193 13 C 0.321869 14 O -0.647115 15 C 0.631771 16 C 0.321894 19 O -0.647221 Electronic spatial extent (au): = 1485.1909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 0.0005 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5589 YY= -66.3032 ZZ= -62.1437 XY= -0.0005 XZ= -2.8256 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4431 YY= -2.3013 ZZ= 1.8582 XY= -0.0005 XZ= -2.8256 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7676 YYY= 0.0038 ZZZ= -0.9053 XYY= 4.0796 XXY= 0.0010 XXZ= 0.4507 XZZ= -11.0207 YZZ= -0.0002 YYZ= -2.8069 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9146 YYYY= -453.5219 ZZZZ= -374.8349 XXXY= 0.0003 XXXZ= -18.8586 YYYX= 0.0026 YYYZ= 0.0002 ZZZX= -10.3937 ZZZY= 0.0121 XXYY= -281.2266 XXZZ= -255.2343 YYZZ= -134.5030 XXYZ= -0.0096 YYXZ= -1.1876 ZZXY= -0.0006 N-N= 6.491405946361D+02 E-N=-2.463388769826D+03 KE= 4.958691882450D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168160 29.026281 2 O -19.168142 29.026339 3 O -10.286024 15.888300 4 O -10.237381 15.880865 5 O -10.236774 15.892190 6 O -10.185786 15.881680 7 O -10.185615 15.887769 8 O -10.185000 15.890860 9 O -10.184982 15.885553 10 O -10.169178 15.876566 11 O -10.168689 15.886137 12 O -1.102106 2.290487 13 O -1.006405 2.783787 14 O -0.830583 1.393772 15 O -0.761107 1.732918 16 O -0.735993 1.473515 17 O -0.729960 1.511905 18 O -0.641461 1.871427 19 O -0.607859 1.697335 20 O -0.606736 1.504553 21 O -0.585295 1.405904 22 O -0.528812 1.344162 23 O -0.500661 1.235556 24 O -0.494694 0.988586 25 O -0.470846 1.372441 26 O -0.453103 1.129910 27 O -0.451440 1.557959 28 O -0.439873 1.455820 29 O -0.408475 1.373781 30 O -0.397519 1.222856 31 O -0.388486 1.335450 32 O -0.379540 1.737738 33 O -0.362671 1.576317 34 O -0.351203 2.031753 35 O -0.345833 1.372167 36 O -0.328522 2.080349 37 O -0.322524 1.474098 38 O -0.317250 1.376126 39 O -0.274658 1.485559 40 O -0.196483 1.364422 41 O -0.190501 1.731403 42 V -0.004621 1.485936 43 V 0.015436 1.609543 44 V 0.080998 0.915245 45 V 0.109302 1.687711 46 V 0.112670 1.183863 47 V 0.119643 0.934065 48 V 0.130578 1.027757 49 V 0.133834 1.168679 50 V 0.145647 1.769766 51 V 0.154503 1.476286 52 V 0.169645 1.340367 53 V 0.171659 1.165762 54 V 0.175186 1.480901 55 V 0.180024 1.674097 56 V 0.197237 1.279933 57 V 0.202995 1.210198 58 V 0.212495 2.247317 59 V 0.242895 1.377485 60 V 0.243187 1.426224 61 V 0.247894 1.298369 62 V 0.305768 1.659863 63 V 0.317429 1.461572 64 V 0.328680 1.784322 65 V 0.375842 2.420536 66 V 0.435522 1.974826 67 V 0.470776 1.836009 68 V 0.482679 1.849592 69 V 0.487320 1.723980 70 V 0.505726 1.943375 71 V 0.530405 2.090592 72 V 0.534082 2.107342 73 V 0.546815 2.682723 74 V 0.570176 2.010592 75 V 0.573647 2.105161 76 V 0.582497 1.893504 77 V 0.582920 2.332557 78 V 0.605970 2.037462 79 V 0.626446 1.941513 80 V 0.646687 2.544736 81 V 0.651717 2.585738 82 V 0.680278 2.396450 83 V 0.691786 2.207537 84 V 0.725477 2.419969 85 V 0.738151 2.502923 86 V 0.747128 2.102310 87 V 0.763053 2.595300 88 V 0.804863 2.689992 89 V 0.813037 2.493335 90 V 0.824726 2.636064 91 V 0.835675 2.550294 92 V 0.847799 2.543851 93 V 0.849118 2.717336 94 V 0.859090 2.467715 95 V 0.866604 2.758901 96 V 0.882276 2.477069 97 V 0.888051 2.763377 98 V 0.891084 2.716567 99 V 0.897245 2.420999 100 V 0.904018 2.640498 101 V 0.919502 2.645825 102 V 0.950539 2.581738 103 V 0.962275 2.723113 104 V 0.973363 2.502760 105 V 0.985621 2.701482 106 V 1.011373 2.627174 107 V 1.053416 2.444193 108 V 1.076069 2.863557 109 V 1.120455 2.670030 110 V 1.129651 2.448998 111 V 1.140311 2.491411 112 V 1.148079 2.912572 113 V 1.199604 2.731270 114 V 1.202985 2.410469 115 V 1.251510 2.442995 116 V 1.289950 2.613158 117 V 1.314354 3.089258 118 V 1.329296 2.513652 119 V 1.399938 2.550948 120 V 1.415033 2.593804 121 V 1.441404 2.613740 122 V 1.462971 2.614744 123 V 1.486736 2.665564 124 V 1.533144 2.751268 125 V 1.563775 2.815613 126 V 1.584187 2.784712 127 V 1.629009 2.826490 128 V 1.643989 2.794613 129 V 1.679913 2.875240 130 V 1.732415 2.883786 131 V 1.746860 2.873381 132 V 1.759808 3.108685 133 V 1.792124 3.008172 134 V 1.857992 3.081156 135 V 1.870910 3.167588 136 V 1.893792 3.375234 137 V 1.898637 3.266124 138 V 1.944164 3.272867 139 V 1.961284 3.454049 140 V 1.963131 3.439649 141 V 1.988865 3.731494 142 V 2.013108 3.677769 143 V 2.015450 3.676099 144 V 2.023237 3.500420 145 V 2.059206 3.569033 146 V 2.077803 3.498349 147 V 2.098792 3.469750 148 V 2.113568 3.535419 149 V 2.181283 3.674343 150 V 2.183786 3.631719 151 V 2.237816 3.551400 152 V 2.261879 3.625905 153 V 2.278140 3.580666 154 V 2.279587 3.533924 155 V 2.316257 3.724366 156 V 2.318613 3.591514 157 V 2.372377 3.754086 158 V 2.414584 3.847200 159 V 2.448602 3.809327 160 V 2.459877 3.794974 161 V 2.464077 3.874467 162 V 2.482317 3.840179 163 V 2.510865 4.035280 164 V 2.550459 3.953342 165 V 2.590761 4.382898 166 V 2.633659 4.414796 167 V 2.648721 4.252926 168 V 2.674128 4.230530 169 V 2.691909 4.389559 170 V 2.701496 4.314876 171 V 2.754731 4.306747 172 V 2.767648 4.287721 173 V 2.803430 4.638436 174 V 2.888652 4.501859 175 V 2.896701 4.659993 176 V 2.943392 4.756897 177 V 3.132741 4.935530 178 V 3.137583 4.878508 179 V 4.011930 10.923938 180 V 4.124258 10.773967 181 V 4.127725 10.127539 182 V 4.223129 10.317991 183 V 4.288338 10.231771 184 V 4.360756 10.435563 185 V 4.379885 10.329468 186 V 4.448620 10.394578 187 V 4.509003 10.502738 188 V 4.603246 10.567462 189 V 4.870922 11.529525 Total kinetic energy from orbitals= 4.958691882450D+02 Exact polarizability: 113.356 0.003 96.188 1.769 -0.003 95.221 Approx polarizability: 162.478 0.008 176.003 16.891 -0.007 166.126 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 --- -520.8908 -6.3625 -4.5893 -4.3896 -0.0014 -0.0011 Low frequencies --- -0.0010 65.8829 110.9370 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1875951 6.7612387 5.4701574 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 -- -520.8908 65.8722 110.9362 Red. masses -- 7.0575 3.4203 2.2861 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5119 0.3406 1.2919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 0.07 0.00 0.02 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 0.03 0.00 0.01 3 6 0.00 0.00 0.01 0.02 0.07 0.11 -0.02 0.00 -0.04 4 6 0.00 0.00 0.01 -0.02 0.07 -0.11 -0.02 0.00 -0.04 5 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 0.03 0.00 0.01 6 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 0.07 0.00 0.02 7 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 0.11 0.00 0.03 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 0.03 0.00 0.02 9 1 -0.11 0.01 0.03 0.20 0.21 0.13 -0.06 0.00 -0.03 10 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 -0.06 0.00 -0.03 11 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 0.03 0.00 0.02 12 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 0.11 0.00 0.04 13 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 0.06 14 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 0.01 0.08 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 -0.24 16 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 0.06 17 1 -0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 -0.62 18 1 -0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 -0.35 19 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 -0.01 0.08 20 1 0.06 0.02 -0.15 0.01 0.00 -0.33 -0.01 0.00 -0.08 21 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 -0.01 0.00 -0.08 22 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 0.06 23 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 0.06 4 5 6 A A A Frequencies -- 131.8530 162.6250 167.5107 Red. masses -- 4.4024 2.6031 4.6640 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0364 1.0794 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 2 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 4 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 5 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 6 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 7 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 8 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 10 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 11 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 12 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 13 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 14 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 17 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.25 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 19 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 20 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 21 1 0.20 -0.18 0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 22 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 23 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 7 8 9 A A A Frequencies -- 232.5661 264.5597 391.1301 Red. masses -- 4.1727 4.1078 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7803 3.5639 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 3 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 4 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 5 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 6 6 -0.04 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 7 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 8 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 9 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 10 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 11 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 12 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 13 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 14 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 17 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 18 1 0.00 0.12 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 20 1 0.02 0.21 0.29 0.18 -0.01 0.28 -0.05 0.02 0.30 21 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 22 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 23 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 10 11 12 A A A Frequencies -- 527.5155 549.2859 582.5709 Red. masses -- 3.2830 5.4811 3.8360 Frc consts -- 0.5383 0.9744 0.7671 IR Inten -- 3.0244 0.0083 1.1352 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 2 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 3 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 4 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 5 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 6 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 7 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 -0.01 0.09 8 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 9 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 10 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 11 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 12 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 13 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 14 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 17 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 20 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 21 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 22 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 23 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 13 14 15 A A A Frequencies -- 597.3769 700.9909 744.6351 Red. masses -- 5.4915 1.1696 6.5826 Frc consts -- 1.1546 0.3386 2.1505 IR Inten -- 2.4063 19.8447 1.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 2 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 3 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 4 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 5 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 6 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 7 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 8 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 9 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 10 1 0.09 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 11 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 12 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 13 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 14 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 16 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 17 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 18 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 19 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 20 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 21 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.02 -0.06 22 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 23 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 16 17 18 A A A Frequencies -- 781.1967 817.5789 818.3546 Red. masses -- 1.1467 1.6012 1.5550 Frc consts -- 0.4123 0.6306 0.6135 IR Inten -- 15.4420 1.0555 26.5371 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 2 6 0.01 0.04 0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 3 6 0.02 0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 4 6 0.02 -0.02 0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 5 6 0.01 -0.04 0.01 0.03 0.06 0.02 0.01 0.00 0.01 6 6 0.04 0.00 0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 7 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 0.13 0.05 0.00 8 1 -0.12 0.02 -0.03 0.49 0.14 0.29 -0.03 0.00 -0.02 9 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 10 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 11 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 0.03 0.00 0.02 12 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 13 6 0.01 -0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 14 8 0.00 -0.01 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 17 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 8 0.00 0.01 0.00 0.03 -0.03 -0.02 0.01 0.03 -0.01 20 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 21 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 22 1 -0.38 0.18 -0.33 0.00 0.02 0.04 -0.40 0.20 -0.48 23 1 -0.38 -0.18 -0.33 0.00 0.02 -0.04 0.40 0.20 0.48 19 20 21 A A A Frequencies -- 837.5959 849.3891 866.8415 Red. masses -- 1.9909 1.6201 3.8492 Frc consts -- 0.8229 0.6887 1.7041 IR Inten -- 0.6366 1.7949 11.9628 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 2 6 0.01 -0.07 -0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 3 6 -0.02 -0.12 0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 4 6 -0.02 0.12 0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 5 6 0.01 0.07 -0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 6 6 0.02 0.01 -0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 7 1 0.09 0.02 -0.05 -0.26 0.01 -0.18 -0.14 -0.01 -0.05 8 1 0.17 -0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 9 1 -0.34 -0.41 0.08 0.18 0.16 0.06 -0.02 0.00 0.01 10 1 -0.34 0.41 0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 11 1 0.17 0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 0.11 12 1 0.09 -0.02 -0.04 -0.26 -0.01 -0.19 0.14 -0.01 0.05 13 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 17 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 20 1 -0.04 -0.18 -0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 21 1 -0.04 0.18 -0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 22 1 0.10 -0.06 0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 23 1 0.10 0.06 0.09 -0.17 -0.10 -0.15 0.31 0.38 0.16 22 23 24 A A A Frequencies -- 925.8635 961.4500 961.7330 Red. masses -- 2.1422 1.2949 1.7613 Frc consts -- 1.0819 0.7052 0.9598 IR Inten -- 0.6567 0.1791 0.7954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.13 0.04 0.03 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 3 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 4 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 5 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 6 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 7 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 0.54 0.12 0.32 8 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.12 9 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 10 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 11 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.10 12 1 -0.10 -0.23 -0.24 -0.32 0.10 -0.14 -0.53 0.12 -0.32 13 6 0.02 -0.01 0.00 -0.01 -0.03 -0.03 0.00 0.01 0.02 14 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 17 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 20 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.08 0.11 21 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 22 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 -0.04 0.01 0.01 23 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 25 26 27 A A A Frequencies -- 972.1023 1008.1306 1016.8573 Red. masses -- 3.5433 1.7772 5.8235 Frc consts -- 1.9728 1.0642 3.5478 IR Inten -- 62.0102 6.3568 2.3141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 2 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 3 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 4 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 5 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 6 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 7 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 8 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 9 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 10 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 11 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 12 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 13 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 14 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 16 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 17 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 18 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 19 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 20 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 21 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 22 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 23 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 28 29 30 A A A Frequencies -- 1024.9430 1051.8539 1072.3491 Red. masses -- 2.8535 2.0158 1.8903 Frc consts -- 1.7661 1.3140 1.2807 IR Inten -- 4.6144 5.3963 82.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.13 -0.04 0.02 0.05 0.01 0.03 0.01 2 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 3 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 4 6 0.03 0.15 -0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 5 6 -0.04 -0.13 -0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 6 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 7 1 -0.17 0.11 0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 8 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 9 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 10 1 0.18 0.30 -0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 11 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 12 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 13 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 14 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 15 6 -0.03 0.00 0.02 0.00 0.01 0.00 -0.14 0.00 0.01 16 6 0.02 0.02 -0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 17 1 -0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 0.12 18 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 8 -0.01 0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 21 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 22 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 0.27 0.52 -0.16 23 1 0.05 0.10 0.04 0.01 -0.01 -0.03 0.27 -0.52 -0.16 31 32 33 A A A Frequencies -- 1080.2110 1111.3699 1163.9550 Red. masses -- 3.0198 1.7462 1.5056 Frc consts -- 2.0761 1.2708 1.2018 IR Inten -- 1.4126 4.7910 9.4199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 7 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 9 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 10 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 11 1 0.01 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 12 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 13 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 14 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 15 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 17 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 20 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 21 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 22 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 23 1 0.60 0.08 0.08 -0.05 0.08 0.02 0.07 -0.13 -0.07 34 35 36 A A A Frequencies -- 1187.6568 1191.3252 1198.8655 Red. masses -- 1.1787 1.1627 1.9787 Frc consts -- 0.9796 0.9723 1.6756 IR Inten -- 65.1988 0.0079 235.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.01 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 0.00 0.00 6 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 7 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 8 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 9 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 10 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 11 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 12 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 13 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 14 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 15 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 16 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 17 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 18 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 20 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 21 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 22 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 23 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 37 38 39 A A A Frequencies -- 1212.5239 1233.9260 1290.5933 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3198 4.8078 3.6969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.01 -0.03 4 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 5 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 7 1 0.00 -0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.02 0.13 0.03 0.01 -0.01 9 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 10 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.43 -0.14 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 12 1 0.00 -0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 13 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 14 8 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 17 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 18 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 21 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 22 1 0.03 0.08 -0.02 0.11 0.06 -0.01 0.03 0.07 -0.04 23 1 -0.03 0.08 0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 40 41 42 A A A Frequencies -- 1305.0068 1324.0166 1370.2906 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8623 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 4 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 5 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 6 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 7 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 8 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 9 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 10 1 0.01 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 11 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 12 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 13 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 14 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 21 1 0.02 -0.07 -0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 22 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 23 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1392 1459.6529 1461.2673 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6901 3.5776 IR Inten -- 2.7880 5.4404 58.7751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 3 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 4 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 5 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 7 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 8 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 9 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 10 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 11 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 12 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 13 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 14 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 17 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 20 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 21 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 22 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 23 1 0.00 0.00 0.00 -0.11 0.15 0.05 -0.41 0.16 0.17 46 47 48 A A A Frequencies -- 1483.5618 1518.1607 1539.0078 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7013 0.8049 9.8865 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 2 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 3 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 4 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 5 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 6 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 7 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 8 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 9 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 10 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 11 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 12 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 13 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 21 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 22 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 23 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 49 50 51 A A A Frequencies -- 1568.9799 1573.4926 1613.1466 Red. masses -- 2.7055 1.2322 3.8025 Frc consts -- 3.9240 1.7974 5.8300 IR Inten -- 18.6219 1.2349 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 -0.05 0.02 -0.07 -0.12 0.22 2 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 3 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 4 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 5 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 6 6 0.02 -0.19 -0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 7 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 9 1 0.31 0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 10 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 11 1 0.03 0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 12 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 13 6 0.00 -0.13 0.01 0.01 0.05 -0.01 0.01 0.00 0.00 14 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 17 1 0.23 0.00 -0.35 0.38 0.00 -0.57 0.00 0.00 0.00 18 1 0.38 0.00 0.12 0.67 0.00 0.19 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 21 1 0.06 0.04 -0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 22 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 23 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 0.02 0.01 0.02 52 53 54 A A A Frequencies -- 2966.7585 3016.5007 3032.3239 Red. masses -- 1.0723 1.0614 1.0606 Frc consts -- 5.5609 5.6902 5.7459 IR Inten -- 203.7059 36.2145 76.2026 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 0.04 0.03 -0.02 0.03 0.03 -0.03 4 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.00 0.00 -0.01 0.09 -0.13 0.36 0.11 -0.17 0.45 10 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 0.09 0.14 0.38 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.53 -0.18 0.15 -0.51 0.17 -0.15 21 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 -0.47 -0.15 -0.14 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4220 3058.2839 3111.3914 Red. masses -- 1.1030 1.1034 1.0958 Frc consts -- 5.9800 6.0807 6.2501 IR Inten -- 4.0204 54.7750 40.9823 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 0.04 0.00 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.10 0.20 -0.51 0.10 -0.19 0.49 0.00 0.00 0.00 10 1 0.11 0.21 0.56 0.10 0.19 0.49 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.33 -0.12 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 21 1 -0.39 -0.14 -0.09 0.42 0.15 0.10 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 3160.3550 3163.3344 3182.7977 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9906 2.4088 29.7000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 6 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 7 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 8 1 -0.09 0.63 -0.03 -0.09 0.66 -0.03 -0.04 0.31 -0.02 9 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 10 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 11 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 12 1 -0.13 -0.16 0.24 0.09 0.11 -0.16 0.26 0.31 -0.49 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6286 3240.2587 3259.6404 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2847 0.3579 8.2233 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.20 -0.44 -0.51 23 1 0.00 0.00 0.00 -0.21 -0.43 0.51 0.20 0.44 -0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 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 -- 923.910491806.496421945.98939 X 0.99964 -0.00001 -0.02685 Y 0.00001 1.00000 -0.00005 Z 0.02685 0.00005 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): 1.95337 0.99903 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507883.6 (Joules/Mol) 121.38710 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.61 189.71 233.98 241.01 (Kelvin) 334.61 380.64 562.75 758.98 790.30 838.19 859.49 1008.57 1071.36 1123.97 1176.31 1177.43 1205.11 1222.08 1247.19 1332.11 1383.31 1383.72 1398.64 1450.47 1463.03 1474.66 1513.38 1542.87 1554.18 1599.01 1674.67 1708.77 1714.05 1724.90 1744.55 1775.34 1856.87 1877.61 1904.96 1971.54 2021.68 2100.11 2102.44 2134.51 2184.29 2214.29 2257.41 2263.90 2320.96 4268.50 4340.07 4362.83 4364.41 4400.18 4476.59 4547.04 4551.33 4579.33 4602.11 4662.00 4689.89 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158435 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.638 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 25.106 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.252 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 0.133446D-72 -72.874693 -167.800182 Total V=0 0.126638D+17 16.102563 37.077522 Vib (Bot) 0.280593D-86 -86.551923 -199.293167 Vib (Bot) 1 0.313266D+01 0.495913 1.141881 Vib (Bot) 2 0.184584D+01 0.266195 0.612936 Vib (Bot) 3 0.154543D+01 0.189051 0.435305 Vib (Bot) 4 0.124213D+01 0.094167 0.216827 Vib (Bot) 5 0.120403D+01 0.080639 0.185677 Vib (Bot) 6 0.845937D+00 -0.072662 -0.167310 Vib (Bot) 7 0.732512D+00 -0.135185 -0.311276 Vib (Bot) 8 0.458635D+00 -0.338533 -0.779501 Vib (Bot) 9 0.303875D+00 -0.517305 -1.191139 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252118 Vib (Bot) 11 0.260895D+00 -0.583535 -1.343639 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383765 Vib (V=0) 0.266277D+03 2.425334 5.584537 Vib (V=0) 1 0.367231D+01 0.564939 1.300820 Vib (V=0) 2 0.241236D+01 0.382443 0.880607 Vib (V=0) 3 0.212431D+01 0.327217 0.753445 Vib (V=0) 4 0.183899D+01 0.264578 0.609214 Vib (V=0) 5 0.180372D+01 0.256170 0.589854 Vib (V=0) 6 0.148265D+01 0.171040 0.393834 Vib (V=0) 7 0.138689D+01 0.142042 0.327064 Vib (V=0) 8 0.117849D+01 0.071325 0.164232 Vib (V=0) 9 0.108510D+01 0.035469 0.081671 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 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645134D+06 5.809650 13.377214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001764 0.000000413 -0.000001194 2 6 -0.000000481 -0.000000058 -0.000000697 3 6 0.000001136 0.000000820 -0.000001081 4 6 -0.000001350 0.000001468 -0.000001095 5 6 0.000002563 -0.000001067 0.000004305 6 6 -0.000005267 0.000000919 -0.000002685 7 1 0.000001506 -0.000000325 0.000000118 8 1 0.000000580 0.000000008 0.000001841 9 1 0.000001155 0.000000327 -0.000001481 10 1 -0.000003411 0.000000684 -0.000000924 11 1 0.000000486 -0.000000408 -0.000000514 12 1 0.000001689 -0.000000012 0.000000278 13 6 -0.000004268 -0.000000793 -0.000005125 14 8 -0.000006351 0.000025152 0.000004662 15 6 0.000007190 -0.000040693 -0.000009815 16 6 -0.000022332 -0.000004659 0.000009062 17 1 -0.000001652 -0.000005748 0.000003606 18 1 0.000000601 0.000003579 0.000001268 19 8 0.000029346 0.000026918 0.000003128 20 1 -0.000000032 -0.000000764 -0.000003930 21 1 -0.000000512 -0.000000691 0.000000495 22 1 0.000000959 -0.000001619 0.000001967 23 1 -0.000003317 -0.000003452 -0.000002190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040693 RMS 0.000008478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026829 RMS 0.000003754 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13269 0.14273 0.18200 0.19475 Eigenvalues --- 0.24539 0.25586 0.26775 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40583 Eigenvalues --- 0.42544 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R15 R6 D70 D72 D82 1 0.56952 0.56938 -0.17311 0.17303 0.15253 D64 D47 D1 D11 D38 1 -0.15250 -0.12041 0.12038 -0.11464 0.11462 Angle between quadratic step and forces= 81.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047687 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34855 0.00000 0.00000 -0.00023 -0.00023 4.34832 R7 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R8 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R9 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34826 0.00000 0.00000 0.00007 0.00007 4.34833 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.63214 -0.00001 0.00000 -0.00002 -0.00002 2.63212 R18 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R19 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.68452 -0.00003 0.00000 -0.00012 -0.00012 2.68440 R21 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R22 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R23 2.68430 0.00002 0.00000 0.00009 0.00009 2.68440 R24 2.63212 -0.00001 0.00000 0.00000 0.00000 2.63212 R25 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 A1 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06893 A2 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10619 0.00000 0.00000 -0.00012 -0.00012 2.10607 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A7 2.02365 0.00000 0.00000 0.00004 0.00004 2.02368 A8 1.64370 0.00000 0.00000 0.00024 0.00024 1.64394 A9 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A10 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A11 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A12 1.88604 0.00000 0.00000 -0.00007 -0.00007 1.88597 A13 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A14 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A15 1.83821 0.00000 0.00000 0.00004 0.00004 1.83825 A16 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A17 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A18 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A19 1.92280 0.00000 0.00000 -0.00006 -0.00006 1.92274 A20 1.88589 0.00000 0.00000 0.00008 0.00008 1.88597 A21 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A22 2.10593 0.00000 0.00000 0.00014 0.00014 2.10607 A23 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A24 1.64411 0.00000 0.00000 -0.00018 -0.00018 1.64393 A25 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A26 1.69861 0.00000 0.00000 -0.00012 -0.00012 1.69849 A27 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A28 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A29 2.09024 0.00000 0.00000 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:27:23 2018.