Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15968. 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 20-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0238 -0.70213 -0.70297 C 1.09461 -1.35477 0.09989 C 0.70321 -0.77174 1.43375 C 0.70282 0.76923 1.43507 C 1.09348 1.3548 0.10208 C 2.02328 0.70423 -0.70181 H 2.61868 -1.2464 -1.42952 H 0.93543 -2.42855 0.00594 H -0.28814 -1.16214 1.74003 H -0.28855 1.15858 1.74253 H 0.93361 2.42866 0.01008 H 2.61778 1.25016 -1.42741 C -0.62818 -0.69981 -0.99682 O -1.69694 -1.16504 -0.19928 C -2.36122 -0.00043 0.35913 C -0.62829 0.70104 -0.99589 H -3.40318 -0.00053 0.01224 H -2.2182 -0.00089 1.44735 O -1.69751 1.16502 -0.19816 H 1.42167 1.14047 2.19523 H 1.42189 -1.14395 2.19358 H -0.36805 -1.41544 -1.7534 H -0.3684 1.41761 -1.75169 Add virtual bond connecting atoms C13 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H9 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5074 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.1447 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.541 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1086 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1101 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.1442 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(9,18) 2.2714 calculate D2E/DX2 analytically ! ! R18 R(10,18) 2.2705 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(13,22) 1.0734 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(16,19) 1.4124 calculate D2E/DX2 analytically ! ! R27 R(16,23) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9421 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1551 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1471 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1876 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6862 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 95.6346 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.8052 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 97.2267 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 98.0195 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8052 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.904 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.9315 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.5913 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.5642 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.7677 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8072 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.5902 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.5624 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.9117 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.9261 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.7657 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.1788 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 114.8023 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 97.2543 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.6867 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 95.6382 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 98.0159 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 117.9389 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1486 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.1562 calculate D2E/DX2 analytically ! ! A31 A(3,9,18) 122.9705 calculate D2E/DX2 analytically ! ! A32 A(4,10,18) 122.9985 calculate D2E/DX2 analytically ! ! A33 A(2,13,14) 102.6213 calculate D2E/DX2 analytically ! ! A34 A(2,13,16) 107.7647 calculate D2E/DX2 analytically ! ! A35 A(2,13,22) 87.8314 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 109.2058 calculate D2E/DX2 analytically ! ! A37 A(14,13,22) 111.21 calculate D2E/DX2 analytically ! ! A38 A(16,13,22) 131.8498 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 107.4025 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 108.2063 calculate D2E/DX2 analytically ! ! A41 A(14,15,18) 108.7396 calculate D2E/DX2 analytically ! ! A42 A(14,15,19) 106.6731 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 115.9008 calculate D2E/DX2 analytically ! ! A44 A(17,15,19) 108.2071 calculate D2E/DX2 analytically ! ! A45 A(18,15,19) 108.7374 calculate D2E/DX2 analytically ! ! A46 A(5,16,13) 107.7689 calculate D2E/DX2 analytically ! ! A47 A(5,16,19) 102.6218 calculate D2E/DX2 analytically ! ! A48 A(5,16,23) 87.8561 calculate D2E/DX2 analytically ! ! A49 A(13,16,19) 109.2043 calculate D2E/DX2 analytically ! ! A50 A(13,16,23) 131.8408 calculate D2E/DX2 analytically ! ! A51 A(19,16,23) 111.2029 calculate D2E/DX2 analytically ! ! A52 A(9,18,10) 61.4556 calculate D2E/DX2 analytically ! ! A53 A(9,18,15) 103.8092 calculate D2E/DX2 analytically ! ! A54 A(10,18,15) 103.8531 calculate D2E/DX2 analytically ! ! A55 A(15,19,16) 107.4015 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -35.2993 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.2509 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 66.4501 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 154.6469 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.8029 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -103.6037 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0062 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -170.161 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 170.1518 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.6189 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 157.5367 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -87.5705 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -169.5615 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.6437 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 69.2491 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -67.2325 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 56.6853 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,21) 171.5781 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -173.4381 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -58.2414 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,22) 75.3061 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) -51.983 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 63.2137 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,22) -163.2388 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) 64.4362 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) 179.6329 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,22) -46.8197 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0194 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 123.5682 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -120.2307 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -123.5186 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0302 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 116.2313 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 120.2763 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -116.1749 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.0262 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,18) -98.6823 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,18) 26.5146 calculate D2E/DX2 analytically ! ! D40 D(21,3,9,18) 145.0556 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -33.652 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) 169.5567 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,16) 67.2185 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -157.5757 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 45.633 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,16) -56.7051 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,6) 87.5327 calculate D2E/DX2 analytically ! ! D48 D(20,4,5,11) -69.2586 calculate D2E/DX2 analytically ! ! D49 D(20,4,5,16) -171.5968 calculate D2E/DX2 analytically ! ! D50 D(3,4,10,18) -26.5851 calculate D2E/DX2 analytically ! ! D51 D(5,4,10,18) 98.6192 calculate D2E/DX2 analytically ! ! D52 D(20,4,10,18) -145.1223 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 35.3171 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -154.6322 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) -169.2639 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 0.7867 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,1) -66.4651 calculate D2E/DX2 analytically ! ! D58 D(16,5,6,12) 103.5856 calculate D2E/DX2 analytically ! ! D59 D(4,5,16,13) -63.1693 calculate D2E/DX2 analytically ! ! D60 D(4,5,16,19) 52.0276 calculate D2E/DX2 analytically ! ! D61 D(4,5,16,23) 163.2818 calculate D2E/DX2 analytically ! ! D62 D(6,5,16,13) 58.2829 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,19) 173.4798 calculate D2E/DX2 analytically ! ! D64 D(6,5,16,23) -75.266 calculate D2E/DX2 analytically ! ! D65 D(11,5,16,13) -179.5909 calculate D2E/DX2 analytically ! ! D66 D(11,5,16,19) -64.394 calculate D2E/DX2 analytically ! ! D67 D(11,5,16,23) 46.8602 calculate D2E/DX2 analytically ! ! D68 D(3,9,18,10) -29.1112 calculate D2E/DX2 analytically ! ! D69 D(3,9,18,15) 69.3405 calculate D2E/DX2 analytically ! ! D70 D(4,10,18,9) 29.1447 calculate D2E/DX2 analytically ! ! D71 D(4,10,18,15) -69.2339 calculate D2E/DX2 analytically ! ! D72 D(2,13,14,15) 112.0993 calculate D2E/DX2 analytically ! ! D73 D(16,13,14,15) -2.0485 calculate D2E/DX2 analytically ! ! D74 D(22,13,14,15) -155.3041 calculate D2E/DX2 analytically ! ! D75 D(2,13,16,5) -0.023 calculate D2E/DX2 analytically ! ! D76 D(2,13,16,19) -110.7924 calculate D2E/DX2 analytically ! ! D77 D(2,13,16,23) 103.5221 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,5) 110.7445 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,19) -0.0249 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,23) -145.7104 calculate D2E/DX2 analytically ! ! D81 D(22,13,16,5) -103.533 calculate D2E/DX2 analytically ! ! D82 D(22,13,16,19) 145.6976 calculate D2E/DX2 analytically ! ! D83 D(22,13,16,23) 0.0121 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,17) 119.4876 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,18) -113.8457 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,19) 3.2648 calculate D2E/DX2 analytically ! ! D87 D(14,15,18,9) 26.1152 calculate D2E/DX2 analytically ! ! D88 D(14,15,18,10) 89.6158 calculate D2E/DX2 analytically ! ! D89 D(17,15,18,9) 148.2227 calculate D2E/DX2 analytically ! ! D90 D(17,15,18,10) -148.2767 calculate D2E/DX2 analytically ! ! D91 D(19,15,18,9) -89.6704 calculate D2E/DX2 analytically ! ! D92 D(19,15,18,10) -26.1699 calculate D2E/DX2 analytically ! ! D93 D(14,15,19,16) -3.2795 calculate D2E/DX2 analytically ! ! D94 D(17,15,19,16) -119.5019 calculate D2E/DX2 analytically ! ! D95 D(18,15,19,16) 113.8324 calculate D2E/DX2 analytically ! ! D96 D(5,16,19,15) -112.0642 calculate D2E/DX2 analytically ! ! D97 D(13,16,19,15) 2.0881 calculate D2E/DX2 analytically ! ! D98 D(23,16,19,15) 155.3137 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 2.023797 -0.702134 -0.702971 2 6 0 1.094613 -1.354769 0.099890 3 6 0 0.703213 -0.771737 1.433749 4 6 0 0.702824 0.769227 1.435070 5 6 0 1.093478 1.354801 0.102077 6 6 0 2.023279 0.704234 -0.701806 7 1 0 2.618676 -1.246398 -1.429521 8 1 0 0.935431 -2.428548 0.005941 9 1 0 -0.288137 -1.162144 1.740026 10 1 0 -0.288548 1.158581 1.742534 11 1 0 0.933614 2.428657 0.010080 12 1 0 2.617782 1.250161 -1.427406 13 6 0 -0.628180 -0.699810 -0.996819 14 8 0 -1.696939 -1.165037 -0.199279 15 6 0 -2.361221 -0.000428 0.359129 16 6 0 -0.628292 0.701043 -0.995888 17 1 0 -3.403183 -0.000525 0.012239 18 1 0 -2.218201 -0.000886 1.447350 19 8 0 -1.697513 1.165019 -0.198164 20 1 0 1.421672 1.140468 2.195228 21 1 0 1.421888 -1.143948 2.193584 22 1 0 -0.368051 -1.415443 -1.753396 23 1 0 -0.368395 1.417614 -1.751690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390648 0.000000 3 C 2.512839 1.507415 0.000000 4 C 2.912231 2.539205 1.540965 0.000000 5 C 2.396785 2.709571 2.539256 1.507441 0.000000 6 C 1.406369 2.396796 2.912329 2.512780 1.390682 7 H 1.085348 2.161853 3.477444 3.992382 3.382049 8 H 2.160463 1.089572 2.199451 3.510311 3.787869 9 H 3.394832 2.153868 1.108602 2.192076 3.305563 10 H 3.845737 3.305804 2.192046 1.108580 2.153972 11 H 3.390987 3.787915 3.510333 2.199447 1.089581 12 H 2.165428 3.382061 3.992475 3.477374 2.161890 13 C 2.668208 2.144705 2.772263 3.137471 2.897086 14 O 3.783102 2.813941 2.929538 3.488744 3.771846 15 C 4.566052 3.720784 3.337736 3.337423 3.719901 16 C 3.014678 2.897498 3.137694 2.772377 2.144159 17 H 5.518686 4.698066 4.413383 4.413192 4.697333 18 H 4.807304 3.824053 3.021433 3.020863 3.822939 19 O 4.193953 3.772815 3.489649 2.930140 2.813502 20 H 3.486731 3.274693 2.180037 1.110136 2.129538 21 H 2.991241 2.129580 1.110128 2.180054 3.275057 22 H 2.707977 2.361723 3.423428 4.010720 3.640481 23 H 3.363886 3.640721 4.011063 3.423939 2.361667 6 7 8 9 10 6 C 0.000000 7 H 2.165417 0.000000 8 H 3.390965 2.508255 0.000000 9 H 3.845589 4.301475 2.471426 0.000000 10 H 3.394963 4.929281 4.169098 2.320726 0.000000 11 H 2.160506 4.291610 4.857207 4.168842 2.471471 12 H 1.085341 2.496560 4.291583 4.929118 4.301588 13 C 3.014732 3.320853 2.537507 2.796373 3.327615 14 O 4.193653 4.488279 2.927106 2.397005 3.339671 15 C 4.565739 5.436091 4.109553 2.748479 2.748288 16 C 2.667831 3.810953 3.639125 3.327521 2.797092 17 H 5.518427 6.316143 4.971811 3.746748 3.746785 18 H 4.806893 5.763945 4.232800 2.271415 2.270475 19 O 3.782892 5.095160 4.459571 3.340450 2.398235 20 H 2.990825 4.502083 4.215126 2.903907 1.769212 21 H 3.487224 3.817026 2.583141 1.769246 2.903563 22 H 3.364124 3.008988 2.412616 3.503505 4.342056 23 H 2.707632 4.015389 4.425177 4.342082 3.504722 11 12 13 14 15 11 H 0.000000 12 H 2.508314 0.000000 13 C 3.638729 3.811045 0.000000 14 O 4.458506 5.094928 1.412357 0.000000 15 C 4.108312 5.435637 2.308931 1.452379 0.000000 16 C 2.536961 3.320352 1.400853 2.293218 2.308934 17 H 4.970788 6.315759 3.034442 2.076559 1.098188 18 H 4.231118 5.763339 2.998437 2.082870 1.097579 19 O 2.926256 4.487767 2.293231 2.330056 1.452360 20 H 2.583119 3.816568 4.216359 4.557933 4.356969 21 H 4.215401 4.502609 3.818208 3.931071 4.357152 22 H 4.425074 4.015833 1.073409 2.060079 3.230752 23 H 2.412731 3.008397 2.262919 3.293189 3.230752 16 17 18 19 20 16 C 0.000000 17 H 3.034557 0.000000 18 H 2.998321 1.861109 0.000000 19 O 1.412399 2.076553 2.082827 0.000000 20 H 3.818202 5.417244 3.887247 3.931697 0.000000 21 H 4.216629 5.417286 3.887635 4.558777 2.284417 22 H 2.262975 3.785695 3.958384 3.293175 5.032636 23 H 1.073432 3.785829 3.958255 2.060049 4.342731 21 22 23 21 H 0.000000 22 H 4.342377 0.000000 23 H 5.033081 2.833058 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023797 -0.702134 -0.702971 2 6 0 1.094613 -1.354769 0.099890 3 6 0 0.703213 -0.771737 1.433749 4 6 0 0.702824 0.769227 1.435070 5 6 0 1.093478 1.354801 0.102077 6 6 0 2.023279 0.704234 -0.701806 7 1 0 2.618676 -1.246398 -1.429521 8 1 0 0.935431 -2.428548 0.005941 9 1 0 -0.288137 -1.162144 1.740026 10 1 0 -0.288548 1.158581 1.742534 11 1 0 0.933614 2.428657 0.010080 12 1 0 2.617782 1.250161 -1.427406 13 6 0 -0.628180 -0.699810 -0.996819 14 8 0 -1.696939 -1.165037 -0.199279 15 6 0 -2.361221 -0.000428 0.359129 16 6 0 -0.628292 0.701043 -0.995888 17 1 0 -3.403183 -0.000525 0.012239 18 1 0 -2.218201 -0.000886 1.447350 19 8 0 -1.697513 1.165019 -0.198164 20 1 0 1.421672 1.140468 2.195228 21 1 0 1.421888 -1.143948 2.193584 22 1 0 -0.368051 -1.415443 -1.753396 23 1 0 -0.368395 1.417614 -1.751690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000590 1.0978602 1.0232342 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 660.4986965959 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= 8.06D-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) = -500.481866369 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0094 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= 1.20D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.16D-10 2.39D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.88D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 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 -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16629 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51146 -0.49355 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43498 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38587 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13279 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23537 0.24294 0.25298 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54237 0.54443 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60551 0.61899 0.63675 0.64620 0.67781 Alpha virt. eigenvalues -- 0.68825 0.70861 0.72266 0.74505 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85085 0.85168 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91402 0.92471 Alpha virt. eigenvalues -- 0.94191 0.95262 1.00790 1.01478 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09773 1.09869 1.12961 1.18739 Alpha virt. eigenvalues -- 1.18871 1.22331 1.23678 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37842 1.37964 1.42827 1.44453 1.45105 Alpha virt. eigenvalues -- 1.48256 1.50278 1.51878 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64715 1.66550 1.71390 1.73666 1.77198 Alpha virt. eigenvalues -- 1.77559 1.79564 1.85592 1.86275 1.89937 Alpha virt. eigenvalues -- 1.91563 1.93144 1.96923 1.98784 1.99398 Alpha virt. eigenvalues -- 2.00539 2.02755 2.03243 2.05745 2.10416 Alpha virt. eigenvalues -- 2.12867 2.15877 2.16382 2.21806 2.24010 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30437 2.31429 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40978 2.41150 2.44512 2.45771 Alpha virt. eigenvalues -- 2.48416 2.52546 2.54767 2.59564 2.62919 Alpha virt. eigenvalues -- 2.67328 2.69128 2.69857 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84921 2.85995 2.94537 Alpha virt. eigenvalues -- 3.11852 3.14232 4.01456 4.14538 4.14961 Alpha virt. eigenvalues -- 4.25171 4.27633 4.37385 4.41238 4.46803 Alpha virt. eigenvalues -- 4.51212 4.67789 4.94109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926603 0.511421 -0.021568 -0.030722 -0.044493 0.551154 2 C 0.511421 5.029649 0.375312 -0.035383 -0.023847 -0.044507 3 C -0.021568 0.375312 5.061554 0.339159 -0.035369 -0.030720 4 C -0.030722 -0.035383 0.339159 5.061529 0.375282 -0.021555 5 C -0.044493 -0.023847 -0.035369 0.375282 5.029733 0.511293 6 C 0.551154 -0.044507 -0.030720 -0.021555 0.511293 4.926866 7 H 0.368701 -0.053709 0.005456 -0.000188 0.006254 -0.050675 8 H -0.041432 0.363140 -0.050001 0.005446 0.000206 0.007152 9 H 0.003917 -0.034002 0.352014 -0.030473 0.001751 0.000943 10 H 0.000942 0.001755 -0.030487 0.352026 -0.033997 0.003920 11 H 0.007153 0.000207 0.005445 -0.049997 0.363139 -0.041427 12 H -0.050666 0.006253 -0.000187 0.005455 -0.053709 0.368704 13 C -0.034397 0.159127 -0.009645 -0.018648 -0.011953 -0.033014 14 O 0.001070 -0.021076 -0.007191 0.001093 -0.000634 0.000994 15 C -0.000148 0.000317 -0.000422 -0.000419 0.000314 -0.000148 16 C -0.032986 -0.011948 -0.018630 -0.009662 0.159214 -0.034496 17 H 0.000013 -0.000132 0.000098 0.000098 -0.000132 0.000013 18 H -0.000070 0.000908 0.000558 0.000551 0.000910 -0.000070 19 O 0.000992 -0.000628 0.001085 -0.007154 -0.021100 0.001074 20 H 0.002116 0.002046 -0.032922 0.372526 -0.038346 -0.006120 21 H -0.006111 -0.038349 0.372525 -0.032928 0.002051 0.002112 22 H -0.006341 -0.031306 0.001365 0.000292 0.001796 0.002522 23 H 0.002518 0.001796 0.000291 0.001371 -0.031338 -0.006339 7 8 9 10 11 12 1 C 0.368701 -0.041432 0.003917 0.000942 0.007153 -0.050666 2 C -0.053709 0.363140 -0.034002 0.001755 0.000207 0.006253 3 C 0.005456 -0.050001 0.352014 -0.030487 0.005445 -0.000187 4 C -0.000188 0.005446 -0.030473 0.352026 -0.049997 0.005455 5 C 0.006254 0.000206 0.001751 -0.033997 0.363139 -0.053709 6 C -0.050675 0.007152 0.000943 0.003920 -0.041427 0.368704 7 H 0.622236 -0.007465 -0.000192 0.000016 -0.000136 -0.007449 8 H -0.007465 0.610293 -0.000702 -0.000175 -0.000004 -0.000136 9 H -0.000192 -0.000702 0.608661 -0.014023 -0.000175 0.000016 10 H 0.000016 -0.000175 -0.014023 0.608717 -0.000704 -0.000192 11 H -0.000136 -0.000004 -0.000175 -0.000704 0.610281 -0.007465 12 H -0.007449 -0.000136 0.000016 -0.000192 -0.007465 0.622226 13 C 0.001184 -0.014281 -0.012465 0.001400 0.001872 -0.000002 14 O -0.000032 0.001400 0.016377 -0.000048 -0.000023 0.000002 15 C 0.000000 -0.000093 -0.000783 -0.000780 -0.000094 0.000000 16 C -0.000001 0.001868 0.001401 -0.012433 -0.014297 0.001183 17 H 0.000000 0.000001 0.000316 0.000316 0.000001 0.000000 18 H 0.000000 0.000011 -0.001632 -0.001630 0.000011 0.000000 19 O 0.000002 -0.000023 -0.000047 0.016336 0.001404 -0.000032 20 H 0.000006 -0.000125 0.004663 -0.040769 -0.000810 -0.000043 21 H -0.000043 -0.000810 -0.040769 0.004662 -0.000125 0.000006 22 H 0.000551 -0.001368 0.000687 -0.000069 -0.000049 0.000003 23 H 0.000003 -0.000049 -0.000069 0.000685 -0.001373 0.000554 13 14 15 16 17 18 1 C -0.034397 0.001070 -0.000148 -0.032986 0.000013 -0.000070 2 C 0.159127 -0.021076 0.000317 -0.011948 -0.000132 0.000908 3 C -0.009645 -0.007191 -0.000422 -0.018630 0.000098 0.000558 4 C -0.018648 0.001093 -0.000419 -0.009662 0.000098 0.000551 5 C -0.011953 -0.000634 0.000314 0.159214 -0.000132 0.000910 6 C -0.033014 0.000994 -0.000148 -0.034496 0.000013 -0.000070 7 H 0.001184 -0.000032 0.000000 -0.000001 0.000000 0.000000 8 H -0.014281 0.001400 -0.000093 0.001868 0.000001 0.000011 9 H -0.012465 0.016377 -0.000783 0.001401 0.000316 -0.001632 10 H 0.001400 -0.000048 -0.000780 -0.012433 0.000316 -0.001630 11 H 0.001872 -0.000023 -0.000094 -0.014297 0.000001 0.000011 12 H -0.000002 0.000002 0.000000 0.001183 0.000000 0.000000 13 C 4.956502 0.209178 -0.052134 0.452952 0.003051 0.005202 14 O 0.209178 8.238474 0.246425 -0.032252 -0.037521 -0.047737 15 C -0.052134 0.246425 4.680558 -0.052125 0.364826 0.357227 16 C 0.452952 -0.032252 -0.052125 4.956473 0.003057 0.005193 17 H 0.003051 -0.037521 0.364826 0.003057 0.610371 -0.062044 18 H 0.005202 -0.047737 0.357227 0.005193 -0.062044 0.641510 19 O -0.032242 -0.040234 0.246450 0.209160 -0.037527 -0.047742 20 H 0.000377 -0.000035 -0.000022 0.002675 -0.000002 0.000047 21 H 0.002674 0.000098 -0.000022 0.000377 -0.000002 0.000046 22 H 0.382444 -0.037955 0.005572 -0.039915 0.000111 -0.000368 23 H -0.039913 0.002416 0.005572 0.382436 0.000111 -0.000368 19 20 21 22 23 1 C 0.000992 0.002116 -0.006111 -0.006341 0.002518 2 C -0.000628 0.002046 -0.038349 -0.031306 0.001796 3 C 0.001085 -0.032922 0.372525 0.001365 0.000291 4 C -0.007154 0.372526 -0.032928 0.000292 0.001371 5 C -0.021100 -0.038346 0.002051 0.001796 -0.031338 6 C 0.001074 -0.006120 0.002112 0.002522 -0.006339 7 H 0.000002 0.000006 -0.000043 0.000551 0.000003 8 H -0.000023 -0.000125 -0.000810 -0.001368 -0.000049 9 H -0.000047 0.004663 -0.040769 0.000687 -0.000069 10 H 0.016336 -0.040769 0.004662 -0.000069 0.000685 11 H 0.001404 -0.000810 -0.000125 -0.000049 -0.001373 12 H -0.000032 -0.000043 0.000006 0.000003 0.000554 13 C -0.032242 0.000377 0.002674 0.382444 -0.039913 14 O -0.040234 -0.000035 0.000098 -0.037955 0.002416 15 C 0.246450 -0.000022 -0.000022 0.005572 0.005572 16 C 0.209160 0.002675 0.000377 -0.039915 0.382436 17 H -0.037527 -0.000002 -0.000002 0.000111 0.000111 18 H -0.047742 0.000047 0.000046 -0.000368 -0.000368 19 O 8.238531 0.000097 -0.000035 0.002414 -0.037958 20 H 0.000097 0.604315 -0.013182 0.000006 -0.000098 21 H -0.000035 -0.013182 0.604331 -0.000098 0.000006 22 H 0.002414 0.000006 -0.000098 0.551251 -0.001044 23 H -0.037958 -0.000098 0.000006 -0.001044 0.551303 Mulliken charges: 1 1 C -0.107667 2 C -0.157041 3 C -0.277718 4 C -0.277702 5 C -0.157023 6 C -0.107678 7 H 0.115483 8 H 0.127147 9 H 0.144584 10 H 0.144531 11 H 0.127166 12 H 0.115480 13 C 0.082731 14 O -0.492789 15 C 0.199926 16 C 0.082756 17 H 0.154980 18 H 0.149487 19 O -0.492822 20 H 0.143599 21 H 0.143585 22 H 0.169499 23 H 0.169486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007815 2 C -0.029894 3 C 0.010451 4 C 0.010429 5 C -0.029857 6 C 0.007802 13 C 0.252230 14 O -0.492789 15 C 0.504393 16 C 0.252243 19 O -0.492822 APT charges: 1 1 C -0.484223 2 C -0.592960 3 C -0.861190 4 C -0.861244 5 C -0.592966 6 C -0.484321 7 H 0.584579 8 H 0.460190 9 H 0.334923 10 H 0.334998 11 H 0.460146 12 H 0.584558 13 C -0.365298 14 O -0.345474 15 C -0.539825 16 C -0.365181 17 H 0.630593 18 H 0.319897 19 O -0.345515 20 H 0.546118 21 H 0.546148 22 H 0.518023 23 H 0.518025 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100356 2 C -0.132770 3 C 0.019880 4 C 0.019871 5 C -0.132820 6 C 0.100237 13 C 0.152725 14 O -0.345474 15 C 0.410666 16 C 0.152843 19 O -0.345515 Electronic spatial extent (au): = 1390.7998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3104 Y= -0.0001 Z= -0.2101 Tot= 0.3749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8583 YY= -66.1594 ZZ= -61.7272 XY= 0.0022 XZ= -2.6006 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5778 ZZ= 2.8544 XY= 0.0022 XZ= -2.6006 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8743 YYY= 0.0110 ZZZ= -2.9531 XYY= 5.2665 XXY= -0.0103 XXZ= 1.4948 XZZ= -3.9442 YZZ= -0.0045 YYZ= -5.0918 XYZ= 0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5557 YYYY= -454.7177 ZZZZ= -407.1409 XXXY= 0.0279 XXXZ= -19.5315 YYYX= 0.0000 YYYZ= -0.0029 ZZZX= 0.3752 ZZZY= 0.0182 XXYY= -253.5403 XXZZ= -216.4242 YYZZ= -137.9483 XXYZ= -0.0143 YYXZ= -3.5032 ZZXY= -0.0056 N-N= 6.604986965959D+02 E-N=-2.486051463887D+03 KE= 4.958094792231D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 0.008 175.138 -1.184 0.027 128.426 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 0.018744069 0.018729816 0.000423637 2 6 -0.019823867 0.001084326 -0.007029441 3 6 -0.000891968 -0.008998691 0.012534219 4 6 -0.000877995 0.008968149 0.012552947 5 6 -0.019813613 -0.001084498 -0.007048050 6 6 0.018763462 -0.018706428 0.000409165 7 1 -0.000348585 -0.000821091 -0.002240068 8 1 0.004475240 -0.000263307 0.000210269 9 1 0.008491899 0.000248257 -0.003085924 10 1 0.008477768 -0.000229332 -0.003094859 11 1 0.004476464 0.000259797 0.000208351 12 1 -0.000348992 0.000824932 -0.002242806 13 6 -0.001324090 -0.021251003 0.022367416 14 8 -0.007564236 0.017449548 -0.001527772 15 6 0.021053118 0.000020587 -0.021541329 16 6 -0.001342159 0.021227210 0.022395510 17 1 -0.000675083 -0.000003065 0.008314928 18 1 -0.007459482 -0.000009175 -0.001853036 19 8 -0.007542489 -0.017453256 -0.001532709 20 1 -0.004656727 -0.001705968 -0.004548667 21 1 -0.004651722 0.001711540 -0.004543326 22 1 -0.003582785 0.005359396 -0.009565079 23 1 -0.003578228 -0.005357744 -0.009563377 ------------------------------------------------------------------- Cartesian Forces: Max 0.022395510 RMS 0.010081006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015336565 RMS 0.003645616 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 --- -0.04347 0.00053 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02292 0.02367 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04194 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08437 0.08848 0.09478 0.11214 Eigenvalues --- 0.11794 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18886 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28275 0.29849 0.30385 Eigenvalues --- 0.31018 0.32081 0.33256 0.33973 0.35164 Eigenvalues --- 0.35183 0.36043 0.36146 0.38804 0.38927 Eigenvalues --- 0.40716 0.40994 0.43345 Eigenvectors required to have negative eigenvalues: R15 R6 D82 D80 D74 1 0.55222 0.55198 0.18644 -0.18637 -0.13881 D98 R20 D77 D81 D54 1 0.13877 -0.13838 -0.11760 0.11760 -0.11477 RFO step: Lambda0=4.442492984D-03 Lambda=-1.42219760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03189926 RMS(Int)= 0.00050403 Iteration 2 RMS(Cart)= 0.00052611 RMS(Int)= 0.00021433 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.01534 0.00000 -0.00356 -0.00381 2.62413 R2 2.65765 -0.01368 0.00000 -0.00172 -0.00224 2.65542 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.84860 0.00304 0.00000 0.00834 0.00847 2.85707 R5 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R6 4.05290 0.00078 0.00000 0.17508 0.17525 4.22815 R7 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R8 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R9 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R10 2.84865 0.00305 0.00000 0.00834 0.00847 2.85712 R11 2.09491 -0.00748 0.00000 -0.01616 -0.01600 2.07891 R12 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R13 2.62801 0.01533 0.00000 -0.00359 -0.00384 2.62417 R14 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R15 4.05187 0.00077 0.00000 0.17513 0.17529 4.22717 R16 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R17 4.29235 0.00203 0.00000 0.05765 0.05771 4.35006 R18 4.29058 0.00203 0.00000 0.05774 0.05781 4.34838 R19 2.66897 -0.00856 0.00000 -0.02608 -0.02628 2.64269 R20 2.64723 0.00407 0.00000 -0.01755 -0.01700 2.63023 R21 2.02845 0.00230 0.00000 0.00380 0.00380 2.03225 R22 2.74460 -0.01321 0.00000 -0.03746 -0.03751 2.70708 R23 2.07528 -0.00199 0.00000 0.00039 0.00039 2.07566 R24 2.07412 -0.00234 0.00000 -0.00116 -0.00143 2.07269 R25 2.74456 -0.01322 0.00000 -0.03746 -0.03751 2.70705 R26 2.66905 -0.00856 0.00000 -0.02611 -0.02630 2.64274 R27 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 A1 2.05848 -0.00021 0.00000 0.00591 0.00567 2.06415 A2 2.11456 -0.00009 0.00000 -0.00850 -0.00858 2.10597 A3 2.09696 -0.00005 0.00000 -0.00221 -0.00236 2.09460 A4 2.09767 -0.00051 0.00000 0.00065 0.00115 2.09881 A5 2.10637 -0.00134 0.00000 -0.01237 -0.01279 2.09358 A6 1.66914 0.00668 0.00000 0.03121 0.03099 1.70013 A7 2.00373 0.00024 0.00000 0.01004 0.00999 2.01372 A8 1.69693 -0.00308 0.00000 -0.03397 -0.03403 1.66289 A9 1.71076 0.00004 0.00000 0.00508 0.00558 1.71635 A10 1.96882 -0.00116 0.00000 -0.00094 -0.00130 1.96752 A11 1.91819 -0.00015 0.00000 0.00338 0.00376 1.92195 A12 1.88376 0.00038 0.00000 -0.00507 -0.00511 1.87865 A13 1.93018 0.00093 0.00000 0.00725 0.00706 1.93724 A14 1.91226 0.00039 0.00000 -0.00331 -0.00302 1.90923 A15 1.84599 -0.00035 0.00000 -0.00172 -0.00185 1.84415 A16 1.96886 -0.00115 0.00000 -0.00092 -0.00129 1.96757 A17 1.93016 0.00093 0.00000 0.00723 0.00705 1.93721 A18 1.91223 0.00039 0.00000 -0.00330 -0.00301 1.90921 A19 1.91832 -0.00015 0.00000 0.00336 0.00375 1.92207 A20 1.88367 0.00038 0.00000 -0.00508 -0.00512 1.87855 A21 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A22 2.09752 -0.00051 0.00000 0.00066 0.00116 2.09867 A23 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A24 1.69741 -0.00309 0.00000 -0.03401 -0.03407 1.66334 A25 2.10638 -0.00134 0.00000 -0.01237 -0.01279 2.09359 A26 1.66920 0.00668 0.00000 0.03123 0.03100 1.70020 A27 1.71070 0.00004 0.00000 0.00505 0.00555 1.71625 A28 2.05842 -0.00022 0.00000 0.00590 0.00567 2.06409 A29 2.09699 -0.00005 0.00000 -0.00222 -0.00237 2.09462 A30 2.11458 -0.00009 0.00000 -0.00849 -0.00857 2.10600 A31 2.14624 -0.00067 0.00000 0.00474 0.00488 2.15112 A32 2.14673 -0.00067 0.00000 0.00473 0.00487 2.15160 A33 1.79108 0.00538 0.00000 0.02000 0.01985 1.81093 A34 1.88085 -0.00063 0.00000 -0.00869 -0.00863 1.87222 A35 1.53295 0.00303 0.00000 0.00491 0.00425 1.53719 A36 1.90600 -0.00242 0.00000 -0.00155 -0.00171 1.90429 A37 1.94098 0.00391 0.00000 0.03388 0.03378 1.97476 A38 2.30121 -0.00510 0.00000 -0.03758 -0.03737 2.26384 A39 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 A40 1.88856 0.00114 0.00000 0.01767 0.01730 1.90586 A41 1.89786 -0.00030 0.00000 0.00783 0.00759 1.90545 A42 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A43 2.02285 -0.00536 0.00000 -0.05674 -0.05654 1.96631 A44 1.88857 0.00115 0.00000 0.01767 0.01731 1.90588 A45 1.89783 -0.00031 0.00000 0.00783 0.00759 1.90541 A46 1.88092 -0.00062 0.00000 -0.00867 -0.00862 1.87231 A47 1.79109 0.00538 0.00000 0.01994 0.01978 1.81087 A48 1.53338 0.00302 0.00000 0.00486 0.00419 1.53757 A49 1.90597 -0.00243 0.00000 -0.00154 -0.00170 1.90428 A50 2.30106 -0.00511 0.00000 -0.03757 -0.03736 2.26370 A51 1.94086 0.00391 0.00000 0.03391 0.03381 1.97467 A52 1.07260 -0.00008 0.00000 -0.00574 -0.00593 1.06668 A53 1.81181 -0.00010 0.00000 -0.00098 -0.00100 1.81081 A54 1.81258 -0.00011 0.00000 -0.00106 -0.00108 1.81150 A55 1.87451 0.00012 0.00000 -0.00452 -0.00451 1.86999 D1 -0.61609 -0.00369 0.00000 0.00954 0.00936 -0.60673 D2 2.95399 0.00062 0.00000 0.01166 0.01137 2.96536 D3 1.15977 -0.00333 0.00000 -0.01114 -0.01145 1.14833 D4 2.69910 -0.00134 0.00000 0.04102 0.04101 2.74010 D5 -0.01401 0.00297 0.00000 0.04315 0.04302 0.02900 D6 -1.80823 -0.00098 0.00000 0.02034 0.02020 -1.78802 D7 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D8 -2.96987 0.00233 0.00000 0.03185 0.03211 -2.93776 D9 2.96971 -0.00233 0.00000 -0.03181 -0.03208 2.93763 D10 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 0.58676 0.00322 0.00000 -0.01130 -0.01112 0.57564 D12 2.74953 0.00348 0.00000 -0.00002 0.00000 2.74953 D13 -1.52839 0.00319 0.00000 -0.00307 -0.00304 -1.53143 D14 -2.95941 -0.00121 0.00000 -0.01843 -0.01828 -2.97768 D15 -0.79663 -0.00094 0.00000 -0.00714 -0.00716 -0.80379 D16 1.20862 -0.00123 0.00000 -0.01019 -0.01019 1.19843 D17 -1.17343 -0.00265 0.00000 -0.02740 -0.02697 -1.20040 D18 0.98934 -0.00238 0.00000 -0.01611 -0.01586 0.97349 D19 2.99460 -0.00267 0.00000 -0.01917 -0.01889 2.97571 D20 -3.02707 0.00299 0.00000 0.01341 0.01347 -3.01360 D21 -1.01650 0.00249 0.00000 0.01740 0.01715 -0.99935 D22 1.31434 -0.00195 0.00000 -0.02338 -0.02344 1.29090 D23 -0.90727 0.00326 0.00000 0.01404 0.01395 -0.89333 D24 1.10329 0.00276 0.00000 0.01803 0.01763 1.12092 D25 -2.84906 -0.00168 0.00000 -0.02275 -0.02296 -2.87202 D26 1.12462 0.00284 0.00000 0.01799 0.01799 1.14261 D27 3.13519 0.00234 0.00000 0.02198 0.02167 -3.12633 D28 -0.81716 -0.00211 0.00000 -0.01880 -0.01892 -0.83608 D29 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D30 2.15667 -0.00034 0.00000 0.00916 0.00931 2.16598 D31 -2.09842 0.00000 0.00000 0.00932 0.00937 -2.08905 D32 -2.15581 0.00034 0.00000 -0.00920 -0.00935 -2.16516 D33 0.00053 0.00000 0.00000 -0.00003 -0.00003 0.00050 D34 2.02862 0.00035 0.00000 0.00013 0.00003 2.02865 D35 2.09922 0.00000 0.00000 -0.00935 -0.00940 2.08981 D36 -2.02763 -0.00035 0.00000 -0.00019 -0.00008 -2.02772 D37 0.00046 0.00000 0.00000 -0.00002 -0.00002 0.00044 D38 -1.72233 0.00041 0.00000 -0.02536 -0.02538 -1.74771 D39 0.46277 -0.00052 0.00000 -0.01901 -0.01927 0.44350 D40 2.53170 0.00023 0.00000 -0.02014 -0.02023 2.51146 D41 -0.58734 -0.00322 0.00000 0.01132 0.01114 -0.57620 D42 2.95932 0.00120 0.00000 0.01839 0.01824 2.97756 D43 1.17318 0.00265 0.00000 0.02741 0.02698 1.20017 D44 -2.75021 -0.00348 0.00000 0.00005 0.00004 -2.75018 D45 0.79645 0.00094 0.00000 0.00712 0.00714 0.80359 D46 -0.98969 0.00238 0.00000 0.01614 0.01589 -0.97380 D47 1.52773 -0.00319 0.00000 0.00311 0.00307 1.53080 D48 -1.20879 0.00123 0.00000 0.01017 0.01017 -1.19862 D49 -2.99493 0.00267 0.00000 0.01920 0.01892 -2.97601 D50 -0.46400 0.00052 0.00000 0.01911 0.01936 -0.44464 D51 1.72123 -0.00041 0.00000 0.02545 0.02547 1.74670 D52 -2.53286 -0.00023 0.00000 0.02022 0.02032 -2.51254 D53 0.61640 0.00369 0.00000 -0.00956 -0.00937 0.60703 D54 -2.69884 0.00133 0.00000 -0.04106 -0.04105 -2.73989 D55 -2.95421 -0.00061 0.00000 -0.01161 -0.01132 -2.96553 D56 0.01373 -0.00297 0.00000 -0.04312 -0.04299 -0.02926 D57 -1.16003 0.00334 0.00000 0.01116 0.01147 -1.14857 D58 1.80791 0.00098 0.00000 -0.02035 -0.02021 1.78770 D59 -1.10251 -0.00276 0.00000 -0.01806 -0.01767 -1.12018 D60 0.90805 -0.00326 0.00000 -0.01408 -0.01400 0.89406 D61 2.84980 0.00168 0.00000 0.02273 0.02294 2.87275 D62 1.01723 -0.00249 0.00000 -0.01742 -0.01717 1.00006 D63 3.02779 -0.00299 0.00000 -0.01345 -0.01350 3.01429 D64 -1.31364 0.00196 0.00000 0.02337 0.02344 -1.29021 D65 -3.13445 -0.00234 0.00000 -0.02200 -0.02169 3.12704 D66 -1.12389 -0.00284 0.00000 -0.01803 -0.01802 -1.14191 D67 0.81786 0.00211 0.00000 0.01879 0.01891 0.83678 D68 -0.50809 0.00079 0.00000 0.02370 0.02384 -0.48425 D69 1.21022 0.00071 0.00000 0.02202 0.02212 1.23234 D70 0.50867 -0.00079 0.00000 -0.02374 -0.02388 0.48480 D71 -1.20836 -0.00071 0.00000 -0.02219 -0.02229 -1.23065 D72 1.95650 0.00008 0.00000 -0.01356 -0.01353 1.94298 D73 -0.03575 -0.00082 0.00000 -0.01274 -0.01265 -0.04841 D74 -2.71057 0.00650 0.00000 0.00801 0.00826 -2.70231 D75 -0.00040 0.00000 0.00000 0.00004 0.00004 -0.00036 D76 -1.93369 -0.00478 0.00000 -0.01808 -0.01783 -1.95153 D77 1.80680 0.00097 0.00000 -0.02206 -0.02175 1.78505 D78 1.93286 0.00479 0.00000 0.01822 0.01797 1.95083 D79 -0.00043 0.00000 0.00000 0.00010 0.00010 -0.00034 D80 -2.54313 0.00576 0.00000 -0.00388 -0.00382 -2.54694 D81 -1.80699 -0.00097 0.00000 0.02206 0.02174 -1.78525 D82 2.54290 -0.00576 0.00000 0.00393 0.00387 2.54678 D83 0.00021 0.00000 0.00000 -0.00004 -0.00004 0.00017 D84 2.08545 0.00575 0.00000 0.05536 0.05567 2.14113 D85 -1.98698 -0.00037 0.00000 0.00161 0.00170 -1.98528 D86 0.05698 0.00153 0.00000 0.02052 0.02056 0.07754 D87 0.45580 0.00258 0.00000 0.01382 0.01396 0.46976 D88 1.56409 0.00246 0.00000 0.00753 0.00748 1.57157 D89 2.58697 0.00006 0.00000 0.00322 0.00331 2.59029 D90 -2.58792 -0.00006 0.00000 -0.00307 -0.00317 -2.59109 D91 -1.56504 -0.00245 0.00000 -0.00738 -0.00733 -1.57237 D92 -0.45675 -0.00257 0.00000 -0.01366 -0.01381 -0.47056 D93 -0.05724 -0.00153 0.00000 -0.02046 -0.02050 -0.07774 D94 -2.08570 -0.00575 0.00000 -0.05530 -0.05561 -2.14132 D95 1.98675 0.00038 0.00000 -0.00155 -0.00164 1.98511 D96 -1.95589 -0.00009 0.00000 0.01341 0.01338 -1.94251 D97 0.03644 0.00082 0.00000 0.01258 0.01250 0.04894 D98 2.71074 -0.00651 0.00000 -0.00808 -0.00833 2.70240 Item Value Threshold Converged? Maximum Force 0.015337 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121804 0.001800 NO RMS Displacement 0.031902 0.001200 NO Predicted change in Energy=-4.913925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072807 -0.701543 -0.678362 2 6 0 1.135633 -1.360163 0.106637 3 6 0 0.710050 -0.777208 1.435122 4 6 0 0.709668 0.774708 1.436447 5 6 0 1.134528 1.360219 0.108826 6 6 0 2.072301 0.703642 -0.677201 7 1 0 2.657242 -1.244540 -1.417076 8 1 0 0.999886 -2.435905 0.003972 9 1 0 -0.275599 -1.171871 1.723215 10 1 0 -0.276038 1.168355 1.725703 11 1 0 0.998070 2.436057 0.008093 12 1 0 2.656354 1.248296 -1.414993 13 6 0 -0.689406 -0.695326 -1.003937 14 8 0 -1.746449 -1.153725 -0.211352 15 6 0 -2.384033 -0.000438 0.350386 16 6 0 -0.689521 0.696529 -1.003009 17 1 0 -3.445270 -0.000522 0.067117 18 1 0 -2.236763 -0.000947 1.437275 19 8 0 -1.746935 1.153682 -0.210144 20 1 0 1.412691 1.140225 2.202930 21 1 0 1.412913 -1.143708 2.201280 22 1 0 -0.419098 -1.381851 -1.786335 23 1 0 -0.419423 1.384030 -1.784638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388631 0.000000 3 C 2.515879 1.511896 0.000000 4 C 2.917170 2.550983 1.551917 0.000000 5 C 2.398102 2.720383 2.551046 1.511921 0.000000 6 C 1.405185 2.398132 2.917285 2.515815 1.388651 7 H 1.087248 2.156470 3.484966 4.001625 3.381096 8 H 2.150524 1.089123 2.209858 3.527641 3.799958 9 H 3.391724 2.154149 1.100119 2.200490 3.317558 10 H 3.846183 3.317770 2.200460 1.100111 2.154251 11 H 3.386859 3.799990 3.527668 2.209853 1.089126 12 H 2.164491 3.381125 4.001740 3.484907 2.156503 13 C 2.781341 2.237443 2.813217 3.173938 2.964835 14 O 3.874181 2.906911 2.981111 3.530807 3.836985 15 C 4.627450 3.781047 3.369476 3.369178 3.780212 16 C 3.112950 2.965212 3.174142 2.813322 2.236921 17 H 5.612160 4.778583 4.443125 4.442921 4.777855 18 H 4.851716 3.871838 3.047342 3.046817 3.870808 19 O 4.272179 3.837833 3.531573 2.981573 2.906411 20 H 3.482772 3.274621 2.181692 1.102425 2.123922 21 H 2.987190 2.123974 1.102423 2.181707 3.274983 22 H 2.810696 2.449694 3.466749 4.038710 3.677545 23 H 3.432881 3.677732 4.038999 3.467204 2.449599 6 7 8 9 10 6 C 0.000000 7 H 2.164482 0.000000 8 H 3.386861 2.487078 0.000000 9 H 3.846061 4.297472 2.486050 0.000000 10 H 3.391844 4.929834 4.193213 2.340228 0.000000 11 H 2.150550 4.281443 4.871965 4.192973 2.486082 12 H 1.087245 2.492837 4.281435 4.929697 4.297590 13 C 3.113020 3.416486 2.626634 2.799231 3.330934 14 O 4.271964 4.566674 3.038537 2.430283 3.362491 15 C 4.627156 5.485086 4.183588 2.775321 2.775106 16 C 2.780982 3.891019 3.698683 3.330848 2.799903 17 H 5.611902 6.402426 5.068973 3.763181 3.763138 18 H 4.851339 5.800443 4.296427 2.301954 2.301065 19 O 3.873917 5.157996 4.525042 3.363169 2.431308 20 H 2.986779 4.510039 4.218356 2.902798 1.755090 21 H 3.483267 3.827665 2.582348 1.755110 2.902476 22 H 3.433151 3.101464 2.515899 3.518753 4.342629 23 H 2.810344 4.063293 4.450334 4.342620 3.519882 11 12 13 14 15 11 H 0.000000 12 H 2.487138 0.000000 13 C 3.698289 3.891111 0.000000 14 O 4.524055 5.157822 1.398449 0.000000 15 C 4.182379 5.484651 2.277898 1.432527 0.000000 16 C 2.626071 3.416000 1.391856 2.273160 2.277896 17 H 5.067906 6.402031 3.037218 2.072056 1.098392 18 H 4.294845 5.799882 2.972540 2.070574 1.096821 19 O 3.037625 4.566132 2.273171 2.307408 1.432509 20 H 2.582324 3.827237 4.251124 4.590329 4.375859 21 H 4.218635 4.510572 3.859302 3.975230 4.376034 22 H 4.450254 4.063738 1.075420 2.072311 3.214785 23 H 2.515936 3.100881 2.237433 3.267480 3.214773 16 17 18 19 20 16 C 0.000000 17 H 3.037301 0.000000 18 H 2.972443 1.826971 0.000000 19 O 1.398480 2.072053 2.070529 0.000000 20 H 3.859301 5.427963 3.899617 3.975719 0.000000 21 H 4.251372 5.428026 3.899967 4.591035 2.283934 22 H 2.237497 3.808027 3.949995 3.267484 5.062662 23 H 1.075432 3.808113 3.949887 2.072288 4.395086 21 22 23 21 H 0.000000 22 H 4.394775 0.000000 23 H 5.063048 2.765881 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068289 -0.701642 -0.708696 2 6 0 1.142503 -1.360176 0.089771 3 6 0 0.736105 -0.777100 1.424198 4 6 0 0.735773 0.774816 1.425398 5 6 0 1.141483 1.360206 0.091748 6 6 0 2.067828 0.703543 -0.707647 7 1 0 2.642015 -1.244713 -1.455704 8 1 0 1.005269 -2.435924 -0.010837 9 1 0 -0.245302 -1.171719 1.726488 10 1 0 -0.245658 1.168508 1.728785 11 1 0 1.003611 2.436039 -0.007100 12 1 0 2.641207 1.248123 -1.453818 13 6 0 -0.698326 -0.695393 -0.994464 14 8 0 -1.743855 -1.153703 -0.186700 15 6 0 -2.373261 -0.000355 0.384063 16 6 0 -0.698400 0.696462 -0.993650 17 1 0 -3.438467 -0.000440 0.116105 18 1 0 -2.210356 -0.000776 1.468719 19 8 0 -1.744277 1.153704 -0.185680 20 1 0 1.449768 1.140381 2.181648 21 1 0 1.449920 -1.143552 2.180186 22 1 0 -0.439326 -1.381989 -1.780614 23 1 0 -0.439571 1.383891 -1.779146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063390 1.0592706 0.9900159 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 656.3068055193 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= 8.95D-04 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\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000040 -0.006237 0.000011 Ang= 0.71 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) = -500.486812712 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.008253053 0.006068940 0.001190189 2 6 -0.008658665 0.000583267 -0.003673765 3 6 0.000208331 -0.002884090 0.004856510 4 6 0.000212558 0.002871550 0.004865895 5 6 -0.008653241 -0.000581137 -0.003679766 6 6 0.008260604 -0.006062335 0.001186865 7 1 -0.000579148 -0.000240312 -0.001144328 8 1 0.002394797 -0.000228938 0.000487089 9 1 0.003330074 -0.000534049 -0.001797476 10 1 0.003324938 0.000546137 -0.001804631 11 1 0.002394795 0.000227611 0.000485622 12 1 -0.000579895 0.000241714 -0.001145989 13 6 0.000826447 -0.009568093 0.009126061 14 8 -0.004076485 0.005750443 -0.001402710 15 6 0.007258616 0.000008901 -0.007835027 16 6 0.000816188 0.009558033 0.009137140 17 1 -0.000425051 -0.000001017 0.003742648 18 1 -0.003962263 -0.000008483 0.000135250 19 8 -0.004065302 -0.005751940 -0.001401459 20 1 -0.001512178 -0.000579705 -0.001409231 21 1 -0.001509740 0.000581520 -0.001408174 22 1 -0.001630345 0.002790855 -0.004255206 23 1 -0.001628086 -0.002788871 -0.004255508 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568093 RMS 0.004106288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762614 RMS 0.001409862 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 --- -0.04204 0.00053 0.00057 0.00209 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11208 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16237 Eigenvalues --- 0.16921 0.18899 0.23091 0.23914 0.25535 Eigenvalues --- 0.26075 0.27578 0.28271 0.29835 0.30385 Eigenvalues --- 0.31001 0.32080 0.33289 0.33983 0.35164 Eigenvalues --- 0.35184 0.36042 0.36147 0.38804 0.38926 Eigenvalues --- 0.40713 0.40993 0.43289 Eigenvectors required to have negative eigenvalues: R15 R6 D82 D80 D74 1 0.55593 0.55570 0.18266 -0.18259 -0.14309 D98 R20 D77 D81 D4 1 0.14306 -0.13455 -0.11433 0.11433 0.11014 RFO step: Lambda0=7.697565359D-04 Lambda=-3.69268299D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754224 RMS(Int)= 0.00035397 Iteration 2 RMS(Cart)= 0.00034791 RMS(Int)= 0.00016679 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62413 0.00576 0.00000 -0.00474 -0.00486 2.61927 R2 2.65542 -0.00455 0.00000 0.00380 0.00353 2.65895 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.85707 0.00125 0.00000 0.00510 0.00515 2.86222 R5 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R6 4.22815 0.00083 0.00000 0.12829 0.12843 4.35658 R7 2.93270 0.00133 0.00000 0.01206 0.01198 2.94468 R8 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R9 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R10 2.85712 0.00125 0.00000 0.00508 0.00513 2.86225 R11 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R12 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R13 2.62417 0.00576 0.00000 -0.00476 -0.00489 2.61928 R14 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R15 4.22717 0.00083 0.00000 0.12859 0.12873 4.35589 R16 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R17 4.35006 0.00153 0.00000 0.07371 0.07370 4.42376 R18 4.34838 0.00154 0.00000 0.07428 0.07428 4.42266 R19 2.64269 -0.00220 0.00000 -0.01145 -0.01144 2.63124 R20 2.63023 0.00241 0.00000 -0.00818 -0.00776 2.62246 R21 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R22 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R23 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R24 2.07269 -0.00059 0.00000 0.00196 0.00181 2.07450 R25 2.70705 -0.00402 0.00000 -0.01496 -0.01507 2.69198 R26 2.64274 -0.00220 0.00000 -0.01148 -0.01148 2.63126 R27 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 A1 2.06415 -0.00014 0.00000 0.00347 0.00335 2.06750 A2 2.10597 -0.00008 0.00000 -0.00659 -0.00682 2.09915 A3 2.09460 0.00001 0.00000 -0.00353 -0.00381 2.09079 A4 2.09881 -0.00030 0.00000 0.00095 0.00118 2.10000 A5 2.09358 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A6 1.70013 0.00291 0.00000 0.02256 0.02244 1.72256 A7 2.01372 0.00020 0.00000 0.00481 0.00491 2.01863 A8 1.66289 -0.00130 0.00000 -0.02532 -0.02528 1.63761 A9 1.71635 0.00019 0.00000 0.01644 0.01666 1.73301 A10 1.96752 -0.00039 0.00000 -0.00011 -0.00030 1.96722 A11 1.92195 -0.00001 0.00000 -0.00741 -0.00716 1.91479 A12 1.87865 0.00009 0.00000 -0.00032 -0.00036 1.87829 A13 1.93724 0.00030 0.00000 0.01024 0.01010 1.94735 A14 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A15 1.84415 -0.00013 0.00000 -0.00042 -0.00048 1.84367 A16 1.96757 -0.00039 0.00000 -0.00012 -0.00030 1.96727 A17 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A18 1.90921 0.00015 0.00000 -0.00230 -0.00213 1.90708 A19 1.92207 -0.00001 0.00000 -0.00746 -0.00721 1.91486 A20 1.87855 0.00009 0.00000 -0.00030 -0.00033 1.87822 A21 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A22 2.09867 -0.00030 0.00000 0.00099 0.00123 2.09990 A23 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A24 1.66334 -0.00130 0.00000 -0.02544 -0.02540 1.63793 A25 2.09359 -0.00069 0.00000 -0.01169 -0.01212 2.08147 A26 1.70020 0.00292 0.00000 0.02254 0.02241 1.72261 A27 1.71625 0.00019 0.00000 0.01642 0.01664 1.73289 A28 2.06409 -0.00015 0.00000 0.00349 0.00336 2.06745 A29 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A30 2.10600 -0.00008 0.00000 -0.00660 -0.00682 2.09918 A31 2.15112 0.00000 0.00000 0.00525 0.00507 2.15620 A32 2.15160 0.00000 0.00000 0.00509 0.00491 2.15651 A33 1.81093 0.00234 0.00000 0.03146 0.03139 1.84231 A34 1.87222 -0.00033 0.00000 -0.00651 -0.00650 1.86572 A35 1.53719 0.00144 0.00000 0.00829 0.00779 1.54499 A36 1.90429 -0.00096 0.00000 -0.00064 -0.00088 1.90341 A37 1.97476 0.00161 0.00000 0.02148 0.02099 1.99575 A38 2.26384 -0.00235 0.00000 -0.03655 -0.03637 2.22748 A39 1.87001 0.00008 0.00000 -0.00301 -0.00317 1.86684 A40 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A41 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91641 A42 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A43 1.96631 -0.00221 0.00000 -0.04335 -0.04332 1.92300 A44 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A45 1.90541 -0.00011 0.00000 0.01092 0.01097 1.91638 A46 1.87231 -0.00033 0.00000 -0.00654 -0.00653 1.86578 A47 1.81087 0.00234 0.00000 0.03140 0.03133 1.84220 A48 1.53757 0.00144 0.00000 0.00814 0.00764 1.54521 A49 1.90428 -0.00096 0.00000 -0.00063 -0.00086 1.90341 A50 2.26370 -0.00235 0.00000 -0.03649 -0.03631 2.22739 A51 1.97467 0.00161 0.00000 0.02153 0.02105 1.99572 A52 1.06668 -0.00019 0.00000 -0.00787 -0.00795 1.05873 A53 1.81081 -0.00015 0.00000 -0.00269 -0.00268 1.80814 A54 1.81150 -0.00015 0.00000 -0.00292 -0.00292 1.80858 A55 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86683 D1 -0.60673 -0.00163 0.00000 0.00768 0.00755 -0.59917 D2 2.96536 0.00042 0.00000 0.02230 0.02201 2.98737 D3 1.14833 -0.00144 0.00000 -0.00810 -0.00822 1.14011 D4 2.74010 -0.00045 0.00000 0.04458 0.04457 2.78467 D5 0.02900 0.00160 0.00000 0.05921 0.05903 0.08803 D6 -1.78802 -0.00026 0.00000 0.02881 0.02880 -1.75923 D7 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D8 -2.93776 0.00118 0.00000 0.03708 0.03724 -2.90052 D9 2.93763 -0.00118 0.00000 -0.03699 -0.03715 2.90048 D10 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D11 0.57564 0.00147 0.00000 -0.00841 -0.00829 0.56735 D12 2.74953 0.00157 0.00000 -0.00073 -0.00074 2.74879 D13 -1.53143 0.00146 0.00000 -0.00524 -0.00519 -1.53662 D14 -2.97768 -0.00069 0.00000 -0.02625 -0.02624 -3.00392 D15 -0.80379 -0.00059 0.00000 -0.01857 -0.01870 -0.82249 D16 1.19843 -0.00070 0.00000 -0.02308 -0.02314 1.17529 D17 -1.20040 -0.00110 0.00000 -0.01961 -0.01939 -1.21979 D18 0.97349 -0.00100 0.00000 -0.01193 -0.01185 0.96164 D19 2.97571 -0.00111 0.00000 -0.01644 -0.01630 2.95942 D20 -3.01360 0.00118 0.00000 0.00062 0.00070 -3.01290 D21 -0.99935 0.00104 0.00000 0.01166 0.01152 -0.98784 D22 1.29090 -0.00100 0.00000 -0.02581 -0.02586 1.26504 D23 -0.89333 0.00115 0.00000 0.00054 0.00052 -0.89280 D24 1.12092 0.00101 0.00000 0.01158 0.01134 1.13226 D25 -2.87202 -0.00103 0.00000 -0.02589 -0.02603 -2.89805 D26 1.14261 0.00111 0.00000 0.00305 0.00294 1.14555 D27 -3.12633 0.00097 0.00000 0.01409 0.01376 -3.11257 D28 -0.83608 -0.00107 0.00000 -0.02338 -0.02362 -0.85970 D29 0.00033 0.00000 0.00000 -0.00007 -0.00007 0.00025 D30 2.16598 -0.00007 0.00000 -0.00214 -0.00205 2.16393 D31 -2.08905 0.00003 0.00000 0.00195 0.00199 -2.08706 D32 -2.16516 0.00007 0.00000 0.00193 0.00184 -2.16332 D33 0.00050 0.00000 0.00000 -0.00014 -0.00014 0.00036 D34 2.02865 0.00011 0.00000 0.00395 0.00391 2.03256 D35 2.08981 -0.00004 0.00000 -0.00213 -0.00217 2.08764 D36 -2.02772 -0.00011 0.00000 -0.00419 -0.00415 -2.03187 D37 0.00044 0.00000 0.00000 -0.00010 -0.00010 0.00033 D38 -1.74771 -0.00017 0.00000 -0.02719 -0.02723 -1.77494 D39 0.44350 -0.00046 0.00000 -0.02536 -0.02559 0.41791 D40 2.51146 -0.00020 0.00000 -0.02296 -0.02307 2.48839 D41 -0.57620 -0.00147 0.00000 0.00854 0.00842 -0.56778 D42 2.97756 0.00069 0.00000 0.02621 0.02620 3.00376 D43 1.20017 0.00110 0.00000 0.01965 0.01944 1.21961 D44 -2.75018 -0.00157 0.00000 0.00089 0.00091 -2.74926 D45 0.80359 0.00059 0.00000 0.01856 0.01869 0.82227 D46 -0.97380 0.00100 0.00000 0.01201 0.01192 -0.96188 D47 1.53080 -0.00146 0.00000 0.00540 0.00535 1.53615 D48 -1.19862 0.00070 0.00000 0.02307 0.02313 -1.17549 D49 -2.97601 0.00111 0.00000 0.01651 0.01636 -2.95965 D50 -0.44464 0.00046 0.00000 0.02572 0.02595 -0.41869 D51 1.74670 0.00017 0.00000 0.02752 0.02756 1.77425 D52 -2.51254 0.00020 0.00000 0.02330 0.02341 -2.48914 D53 0.60703 0.00163 0.00000 -0.00778 -0.00766 0.59936 D54 -2.73989 0.00045 0.00000 -0.04468 -0.04466 -2.78455 D55 -2.96553 -0.00042 0.00000 -0.02222 -0.02193 -2.98747 D56 -0.02926 -0.00160 0.00000 -0.05911 -0.05893 -0.08819 D57 -1.14857 0.00144 0.00000 0.00814 0.00826 -1.14031 D58 1.78770 0.00026 0.00000 -0.02875 -0.02874 1.75896 D59 -1.12018 -0.00101 0.00000 -0.01178 -0.01154 -1.13172 D60 0.89406 -0.00115 0.00000 -0.00076 -0.00075 0.89331 D61 2.87275 0.00103 0.00000 0.02569 0.02584 2.89858 D62 1.00006 -0.00104 0.00000 -0.01184 -0.01170 0.98836 D63 3.01429 -0.00118 0.00000 -0.00082 -0.00090 3.01339 D64 -1.29021 0.00100 0.00000 0.02563 0.02568 -1.26453 D65 3.12704 -0.00097 0.00000 -0.01428 -0.01395 3.11309 D66 -1.14191 -0.00111 0.00000 -0.00326 -0.00315 -1.14506 D67 0.83678 0.00107 0.00000 0.02319 0.02343 0.86021 D68 -0.48425 0.00060 0.00000 0.03146 0.03145 -0.45280 D69 1.23234 0.00047 0.00000 0.02818 0.02818 1.26052 D70 0.48480 -0.00060 0.00000 -0.03164 -0.03162 0.45317 D71 -1.23065 -0.00048 0.00000 -0.02874 -0.02874 -1.25939 D72 1.94298 -0.00021 0.00000 -0.01933 -0.01925 1.92372 D73 -0.04841 -0.00057 0.00000 -0.02702 -0.02704 -0.07545 D74 -2.70231 0.00289 0.00000 0.00985 0.01037 -2.69194 D75 -0.00036 0.00000 0.00000 0.00011 0.00011 -0.00026 D76 -1.95153 -0.00209 0.00000 -0.03274 -0.03257 -1.98409 D77 1.78505 0.00052 0.00000 -0.01277 -0.01273 1.77232 D78 1.95083 0.00210 0.00000 0.03304 0.03286 1.98369 D79 -0.00034 0.00000 0.00000 0.00019 0.00019 -0.00015 D80 -2.54694 0.00262 0.00000 0.02016 0.02002 -2.52692 D81 -1.78525 -0.00052 0.00000 0.01277 0.01273 -1.77252 D82 2.54678 -0.00262 0.00000 -0.02009 -0.01994 2.52683 D83 0.00017 0.00000 0.00000 -0.00011 -0.00011 0.00006 D84 2.14113 0.00278 0.00000 0.06261 0.06268 2.20380 D85 -1.98528 0.00028 0.00000 0.02246 0.02249 -1.96279 D86 0.07754 0.00103 0.00000 0.04316 0.04333 0.12087 D87 0.46976 0.00106 0.00000 0.01285 0.01289 0.48265 D88 1.57157 0.00082 0.00000 0.00381 0.00379 1.57536 D89 2.59029 0.00012 0.00000 0.00469 0.00472 2.59501 D90 -2.59109 -0.00012 0.00000 -0.00435 -0.00438 -2.59547 D91 -1.57237 -0.00081 0.00000 -0.00347 -0.00344 -1.57582 D92 -0.47056 -0.00105 0.00000 -0.01250 -0.01255 -0.48311 D93 -0.07774 -0.00103 0.00000 -0.04305 -0.04322 -0.12096 D94 -2.14132 -0.00278 0.00000 -0.06251 -0.06257 -2.20388 D95 1.98511 -0.00028 0.00000 -0.02236 -0.02238 1.96272 D96 -1.94251 0.00021 0.00000 0.01909 0.01902 -1.92349 D97 0.04894 0.00057 0.00000 0.02673 0.02674 0.07568 D98 2.70240 -0.00289 0.00000 -0.00991 -0.01043 2.69198 Item Value Threshold Converged? Maximum Force 0.005763 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118198 0.001800 NO RMS Displacement 0.027500 0.001200 NO Predicted change in Energy=-1.624736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111814 -0.702507 -0.659045 2 6 0 1.170437 -1.363939 0.113917 3 6 0 0.721284 -0.780327 1.437448 4 6 0 0.720937 0.777930 1.438765 5 6 0 1.169490 1.364049 0.116122 6 6 0 2.111361 0.704547 -0.657895 7 1 0 2.677525 -1.242439 -1.415849 8 1 0 1.062248 -2.442890 0.013324 9 1 0 -0.261779 -1.183653 1.704534 10 1 0 -0.262221 1.180339 1.706886 11 1 0 1.060617 2.443103 0.017397 12 1 0 2.676708 1.246088 -1.413820 13 6 0 -0.731352 -0.693274 -1.003352 14 8 0 -1.797600 -1.148586 -0.232271 15 6 0 -2.415247 -0.000532 0.342026 16 6 0 -0.731519 0.694474 -1.002378 17 1 0 -3.488903 -0.000575 0.109442 18 1 0 -2.263287 -0.001178 1.429237 19 8 0 -1.797999 1.148448 -0.230811 20 1 0 1.410547 1.140028 2.213876 21 1 0 1.410798 -1.143441 2.212171 22 1 0 -0.454950 -1.350150 -1.810797 23 1 0 -0.455302 1.352481 -1.808970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386057 0.000000 3 C 2.516925 1.514620 0.000000 4 C 2.920109 2.558295 1.558257 0.000000 5 C 2.399898 2.727989 2.558347 1.514635 0.000000 6 C 1.407054 2.399931 2.920210 2.516873 1.386062 7 H 1.088259 2.150875 3.490233 4.007361 3.378592 8 H 2.140701 1.089017 2.215514 3.538652 3.809836 9 H 3.384073 2.147977 1.095637 2.210016 3.326014 10 H 3.844318 3.326170 2.209997 1.095637 2.148040 11 H 3.384886 3.809849 3.538671 2.215507 1.089017 12 H 2.164674 3.378620 4.007464 3.490194 2.150894 13 C 2.863953 2.305403 2.841696 3.199612 3.016455 14 O 3.957858 2.995908 3.044397 3.584250 3.903631 15 C 4.689263 3.842920 3.412602 3.412401 3.842323 16 C 3.186531 3.016723 3.199754 2.841790 2.305040 17 H 5.696605 4.854712 4.483000 4.482847 4.854160 18 H 4.898397 3.921434 3.084608 3.084265 3.920724 19 O 4.346959 3.904169 3.584696 3.044635 2.995469 20 H 3.484306 3.276787 2.183046 1.098852 2.123409 21 H 2.988265 2.123455 1.098853 2.183056 3.277065 22 H 2.886910 2.519245 3.501331 4.058458 3.703876 23 H 3.483588 3.703979 4.058627 3.501632 2.519139 6 7 8 9 10 6 C 0.000000 7 H 2.164668 0.000000 8 H 3.384897 2.468347 0.000000 9 H 3.844238 4.287162 2.489763 0.000000 10 H 3.384149 4.925793 4.213093 2.363993 0.000000 11 H 2.140715 4.272213 4.885995 4.212900 2.489749 12 H 1.088258 2.488528 4.272210 4.925696 4.287241 13 C 3.186575 3.477381 2.704032 2.791706 3.328048 14 O 4.346865 4.629947 3.148694 2.472082 3.397294 15 C 4.689046 5.528904 4.262174 2.809560 2.809416 16 C 2.863693 3.942610 3.753972 3.327972 2.792207 17 H 5.696399 6.472524 5.165957 3.789238 3.789177 18 H 4.898134 5.834969 4.361875 2.340955 2.340371 19 O 3.957593 5.210659 4.597643 3.397680 2.472712 20 H 2.987952 4.522863 4.219129 2.907852 1.748376 21 H 3.484700 3.844077 2.577787 1.748378 2.907620 22 H 3.483807 3.159111 2.612161 3.524569 4.337582 23 H 2.886616 4.086901 4.475327 4.337527 3.525360 11 12 13 14 15 11 H 0.000000 12 H 2.468395 0.000000 13 C 3.753658 3.942649 0.000000 14 O 4.596952 5.210562 1.392393 0.000000 15 C 4.261263 5.528567 2.263942 1.424546 0.000000 16 C 2.703590 3.477006 1.387748 2.264169 2.263933 17 H 5.165091 6.472191 3.053232 2.072487 1.098560 18 H 4.360751 5.834569 2.956909 2.072201 1.097779 19 O 3.147924 4.629476 2.264176 2.297034 1.424532 20 H 2.577785 3.843773 4.277767 4.638276 4.409240 21 H 4.219356 4.523294 3.889865 4.033503 4.409342 22 H 4.475266 4.087215 1.076964 2.082086 3.209187 23 H 2.612103 3.158631 2.215928 3.247011 3.209176 16 17 18 19 20 16 C 0.000000 17 H 3.053261 0.000000 18 H 2.956856 1.801109 0.000000 19 O 1.392403 2.072482 2.072171 0.000000 20 H 3.889892 5.452910 3.926203 4.033774 0.000000 21 H 4.277942 5.452952 3.926404 4.638674 2.283470 22 H 2.215970 3.835824 3.948117 3.247019 5.087147 23 H 1.076968 3.835857 3.948061 2.082078 4.439574 21 22 23 21 H 0.000000 22 H 4.439371 0.000000 23 H 5.087390 2.702632 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103774 -0.702885 -0.716749 2 6 0 1.183863 -1.363984 0.081916 3 6 0 0.771152 -0.779894 1.417050 4 6 0 0.770950 0.778363 1.417853 5 6 0 1.183169 1.364004 0.083229 6 6 0 2.103451 0.704169 -0.716061 7 1 0 2.648517 -1.243115 -1.488575 8 1 0 1.072885 -2.442960 -0.015315 9 1 0 -0.204259 -1.183053 1.711084 10 1 0 -0.204470 1.180939 1.712653 11 1 0 1.071710 2.443034 -0.012841 12 1 0 2.647930 1.245413 -1.487361 13 6 0 -0.747752 -0.693541 -0.983097 14 8 0 -1.792523 -1.148511 -0.182963 15 6 0 -2.394136 -0.000216 0.407642 16 6 0 -0.747795 0.694207 -0.982585 17 1 0 -3.473757 -0.000251 0.204537 18 1 0 -2.212471 -0.000511 1.490285 19 8 0 -1.792721 1.148523 -0.182264 20 1 0 1.481547 1.140665 2.173673 21 1 0 1.481591 -1.142805 2.172730 22 1 0 -0.493604 -1.350710 -1.797585 23 1 0 -0.493716 1.351922 -1.796658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097686 1.0248152 0.9593982 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 652.1195702022 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= 1.01D-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\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000121 -0.005307 0.000026 Ang= 0.61 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) = -500.488546328 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 0.001317539 0.000250585 -0.000002736 2 6 -0.000991802 -0.000058081 -0.000514452 3 6 0.000472175 0.000035844 0.000447047 4 6 0.000470966 -0.000037360 0.000450075 5 6 -0.000992245 0.000061673 -0.000513729 6 6 0.001320909 -0.000252418 -0.000003334 7 1 0.000002025 0.000008809 -0.000053089 8 1 0.000297826 -0.000082289 0.000330446 9 1 0.000233001 -0.000221066 -0.000408294 10 1 0.000233529 0.000225393 -0.000412448 11 1 0.000298676 0.000082023 0.000329657 12 1 0.000001960 -0.000008951 -0.000053327 13 6 0.000534304 -0.001379726 0.001107197 14 8 -0.001355041 0.000041595 -0.000357937 15 6 -0.000131979 0.000000764 -0.000641721 16 6 0.000536498 0.001376762 0.001112827 17 1 -0.000049636 0.000000007 0.000215784 18 1 -0.000255936 -0.000004596 0.000345947 19 8 -0.001354299 -0.000040761 -0.000356779 20 1 -0.000006005 -0.000012069 0.000042388 21 1 -0.000004298 0.000012391 0.000041404 22 1 -0.000289024 0.000357769 -0.000552301 23 1 -0.000289143 -0.000356297 -0.000552625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379726 RMS 0.000543567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014128 RMS 0.000249046 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 --- -0.04111 0.00052 0.00058 0.00209 0.00370 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11189 Eigenvalues --- 0.11771 0.12153 0.12715 0.15484 0.16227 Eigenvalues --- 0.16912 0.18887 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28251 0.29811 0.30384 Eigenvalues --- 0.30982 0.32068 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36042 0.36145 0.38803 0.38925 Eigenvalues --- 0.40705 0.40976 0.43200 Eigenvectors required to have negative eigenvalues: R15 R6 D82 D80 D74 1 -0.55819 -0.55804 -0.17998 0.17992 0.14541 D98 R20 D81 D77 D53 1 -0.14538 0.13256 -0.11195 0.11195 0.10533 RFO step: Lambda0=3.139958781D-06 Lambda=-2.24484164D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857507 RMS(Int)= 0.00007639 Iteration 2 RMS(Cart)= 0.00006832 RMS(Int)= 0.00004335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00048 0.00048 2.61975 R2 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R5 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R6 4.35658 0.00064 0.00000 0.02294 0.02296 4.37954 R7 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R8 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R9 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R10 2.86225 0.00009 0.00000 0.00072 0.00069 2.86293 R11 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R12 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R13 2.61928 0.00101 0.00000 0.00044 0.00044 2.61971 R14 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R15 4.35589 0.00064 0.00000 0.02394 0.02396 4.37986 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 4.42376 0.00052 0.00000 -0.00030 -0.00031 4.42345 R18 4.42266 0.00052 0.00000 0.00065 0.00063 4.42329 R19 2.63124 0.00053 0.00000 0.00107 0.00114 2.63238 R20 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R21 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R22 2.69200 -0.00013 0.00000 0.00078 0.00074 2.69275 R23 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R24 2.07450 0.00027 0.00000 0.00176 0.00178 2.07629 R25 2.69198 -0.00013 0.00000 0.00082 0.00078 2.69276 R26 2.63126 0.00053 0.00000 0.00100 0.00106 2.63232 R27 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 A1 2.06750 -0.00010 0.00000 0.00023 0.00023 2.06773 A2 2.09915 0.00007 0.00000 0.00011 0.00011 2.09926 A3 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09016 A4 2.10000 -0.00011 0.00000 -0.00067 -0.00067 2.09933 A5 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08075 A6 1.72256 0.00058 0.00000 0.00444 0.00446 1.72702 A7 2.01863 0.00000 0.00000 -0.00186 -0.00185 2.01678 A8 1.63761 -0.00025 0.00000 -0.00346 -0.00347 1.63414 A9 1.73301 0.00002 0.00000 0.00631 0.00631 1.73932 A10 1.96722 0.00007 0.00000 0.00052 0.00053 1.96775 A11 1.91479 0.00000 0.00000 -0.00490 -0.00493 1.90986 A12 1.87829 -0.00003 0.00000 0.00155 0.00157 1.87986 A13 1.94735 -0.00006 0.00000 0.00251 0.00251 1.94986 A14 1.90709 0.00000 0.00000 0.00005 0.00003 1.90713 A15 1.84367 0.00003 0.00000 0.00027 0.00029 1.84396 A16 1.96727 0.00007 0.00000 0.00048 0.00048 1.96775 A17 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A18 1.90708 0.00000 0.00000 0.00006 0.00004 1.90712 A19 1.91486 0.00000 0.00000 -0.00497 -0.00500 1.90986 A20 1.87822 -0.00003 0.00000 0.00164 0.00165 1.87987 A21 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A22 2.09990 -0.00011 0.00000 -0.00054 -0.00054 2.09936 A23 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01681 A24 1.63793 -0.00025 0.00000 -0.00379 -0.00380 1.63413 A25 2.08147 -0.00005 0.00000 -0.00067 -0.00070 2.08077 A26 1.72261 0.00058 0.00000 0.00430 0.00431 1.72692 A27 1.73289 0.00002 0.00000 0.00637 0.00637 1.73926 A28 2.06745 -0.00010 0.00000 0.00031 0.00030 2.06775 A29 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A30 2.09918 0.00008 0.00000 0.00008 0.00008 2.09925 A31 2.15620 0.00021 0.00000 -0.00141 -0.00143 2.15476 A32 2.15651 0.00021 0.00000 -0.00166 -0.00169 2.15482 A33 1.84231 0.00054 0.00000 0.01950 0.01954 1.86185 A34 1.86572 -0.00010 0.00000 -0.00137 -0.00137 1.86435 A35 1.54499 0.00016 0.00000 0.00011 0.00007 1.54506 A36 1.90341 -0.00017 0.00000 -0.00083 -0.00094 1.90247 A37 1.99575 0.00010 0.00000 -0.00082 -0.00089 1.99486 A38 2.22748 -0.00024 0.00000 -0.00803 -0.00803 2.21945 A39 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A40 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A41 1.91641 -0.00023 0.00000 0.00259 0.00271 1.91911 A42 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A43 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A44 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91579 A45 1.91638 -0.00023 0.00000 0.00260 0.00271 1.91909 A46 1.86578 -0.00010 0.00000 -0.00152 -0.00153 1.86425 A47 1.84220 0.00054 0.00000 0.01953 0.01957 1.86176 A48 1.54521 0.00015 0.00000 -0.00022 -0.00026 1.54495 A49 1.90341 -0.00017 0.00000 -0.00078 -0.00089 1.90253 A50 2.22739 -0.00024 0.00000 -0.00787 -0.00787 2.21952 A51 1.99572 0.00010 0.00000 -0.00074 -0.00080 1.99492 A52 1.05873 -0.00018 0.00000 0.00255 0.00254 1.06127 A53 1.80814 0.00013 0.00000 0.01442 0.01439 1.82252 A54 1.80858 0.00013 0.00000 0.01406 0.01402 1.82260 A55 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 D1 -0.59917 -0.00025 0.00000 0.00031 0.00031 -0.59886 D2 2.98737 0.00015 0.00000 0.00886 0.00886 2.99623 D3 1.14011 -0.00022 0.00000 -0.00121 -0.00122 1.13889 D4 2.78467 -0.00015 0.00000 0.00176 0.00177 2.78644 D5 0.08803 0.00025 0.00000 0.01032 0.01032 0.09834 D6 -1.75923 -0.00012 0.00000 0.00024 0.00024 -1.75899 D7 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00009 D8 -2.90052 0.00009 0.00000 0.00134 0.00134 -2.89918 D9 2.90048 -0.00009 0.00000 -0.00121 -0.00121 2.89927 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 0.56735 0.00029 0.00000 -0.00015 -0.00016 0.56720 D12 2.74879 0.00025 0.00000 -0.00023 -0.00024 2.74855 D13 -1.53662 0.00027 0.00000 -0.00158 -0.00158 -1.53820 D14 -3.00392 -0.00011 0.00000 -0.00814 -0.00813 -3.01206 D15 -0.82249 -0.00014 0.00000 -0.00821 -0.00822 -0.83071 D16 1.17529 -0.00013 0.00000 -0.00956 -0.00956 1.16573 D17 -1.21979 -0.00022 0.00000 -0.00312 -0.00313 -1.22293 D18 0.96164 -0.00025 0.00000 -0.00320 -0.00321 0.95842 D19 2.95942 -0.00023 0.00000 -0.00455 -0.00456 2.95486 D20 -3.01290 0.00010 0.00000 -0.00610 -0.00608 -3.01898 D21 -0.98784 0.00011 0.00000 0.00157 0.00158 -0.98626 D22 1.26504 -0.00010 0.00000 -0.00724 -0.00725 1.25780 D23 -0.89280 0.00003 0.00000 -0.00678 -0.00678 -0.89958 D24 1.13226 0.00004 0.00000 0.00089 0.00088 1.13314 D25 -2.89805 -0.00018 0.00000 -0.00792 -0.00794 -2.90599 D26 1.14555 -0.00002 0.00000 -0.00845 -0.00845 1.13710 D27 -3.11257 -0.00001 0.00000 -0.00077 -0.00079 -3.11336 D28 -0.85970 -0.00023 0.00000 -0.00959 -0.00961 -0.86931 D29 0.00025 0.00000 0.00000 -0.00027 -0.00027 -0.00002 D30 2.16393 0.00000 0.00000 -0.00453 -0.00456 2.15937 D31 -2.08706 0.00000 0.00000 -0.00267 -0.00269 -2.08974 D32 -2.16332 0.00000 0.00000 0.00389 0.00392 -2.15940 D33 0.00036 0.00000 0.00000 -0.00037 -0.00037 -0.00001 D34 2.03256 0.00000 0.00000 0.00149 0.00150 2.03406 D35 2.08764 0.00000 0.00000 0.00205 0.00207 2.08971 D36 -2.03187 0.00000 0.00000 -0.00221 -0.00222 -2.03409 D37 0.00033 0.00000 0.00000 -0.00035 -0.00035 -0.00002 D38 -1.77494 -0.00015 0.00000 -0.00453 -0.00449 -1.77943 D39 0.41791 -0.00011 0.00000 -0.00568 -0.00566 0.41225 D40 2.48839 -0.00013 0.00000 -0.00411 -0.00409 2.48429 D41 -0.56778 -0.00029 0.00000 0.00064 0.00064 -0.56714 D42 3.00376 0.00011 0.00000 0.00818 0.00818 3.01194 D43 1.21961 0.00022 0.00000 0.00326 0.00327 1.22287 D44 -2.74926 -0.00025 0.00000 0.00077 0.00078 -2.74849 D45 0.82227 0.00014 0.00000 0.00831 0.00831 0.83059 D46 -0.96188 0.00025 0.00000 0.00338 0.00340 -0.95848 D47 1.53615 -0.00027 0.00000 0.00211 0.00211 1.53826 D48 -1.17549 0.00013 0.00000 0.00965 0.00965 -1.16585 D49 -2.95965 0.00023 0.00000 0.00472 0.00473 -2.95491 D50 -0.41869 0.00011 0.00000 0.00645 0.00643 -0.41226 D51 1.77425 0.00016 0.00000 0.00521 0.00518 1.77943 D52 -2.48914 0.00013 0.00000 0.00487 0.00484 -2.48429 D53 0.59936 0.00025 0.00000 -0.00063 -0.00064 0.59873 D54 -2.78455 0.00015 0.00000 -0.00194 -0.00195 -2.78649 D55 -2.98747 -0.00015 0.00000 -0.00871 -0.00871 -2.99617 D56 -0.08819 -0.00025 0.00000 -0.01002 -0.01002 -0.09821 D57 -1.14031 0.00022 0.00000 0.00134 0.00135 -1.13896 D58 1.75896 0.00012 0.00000 0.00003 0.00004 1.75900 D59 -1.13172 -0.00004 0.00000 -0.00133 -0.00132 -1.13303 D60 0.89331 -0.00003 0.00000 0.00635 0.00635 0.89966 D61 2.89858 0.00017 0.00000 0.00748 0.00749 2.90608 D62 0.98836 -0.00011 0.00000 -0.00198 -0.00198 0.98638 D63 3.01339 -0.00010 0.00000 0.00570 0.00568 3.01907 D64 -1.26453 0.00010 0.00000 0.00683 0.00683 -1.25769 D65 3.11309 0.00001 0.00000 0.00034 0.00036 3.11345 D66 -1.14506 0.00002 0.00000 0.00802 0.00802 -1.13704 D67 0.86021 0.00022 0.00000 0.00915 0.00917 0.86938 D68 -0.45280 0.00014 0.00000 0.00658 0.00655 -0.44625 D69 1.26052 0.00019 0.00000 0.01560 0.01561 1.27612 D70 0.45317 -0.00014 0.00000 -0.00695 -0.00692 0.44625 D71 -1.25939 -0.00019 0.00000 -0.01659 -0.01660 -1.27599 D72 1.92372 -0.00006 0.00000 -0.01623 -0.01618 1.90754 D73 -0.07545 -0.00013 0.00000 -0.02416 -0.02416 -0.09961 D74 -2.69194 0.00041 0.00000 -0.00698 -0.00694 -2.69888 D75 -0.00026 0.00000 0.00000 0.00020 0.00020 -0.00006 D76 -1.98409 -0.00049 0.00000 -0.02137 -0.02138 -2.00547 D77 1.77232 0.00001 0.00000 -0.00508 -0.00509 1.76723 D78 1.98369 0.00049 0.00000 0.02178 0.02179 2.00548 D79 -0.00015 0.00000 0.00000 0.00022 0.00022 0.00007 D80 -2.52692 0.00050 0.00000 0.01651 0.01650 -2.51042 D81 -1.77252 -0.00001 0.00000 0.00496 0.00497 -1.76755 D82 2.52683 -0.00050 0.00000 -0.01661 -0.01660 2.51023 D83 0.00006 0.00000 0.00000 -0.00032 -0.00032 -0.00026 D84 2.20380 0.00038 0.00000 0.03709 0.03703 2.24084 D85 -1.96279 0.00043 0.00000 0.03485 0.03481 -1.92799 D86 0.12087 0.00025 0.00000 0.03845 0.03848 0.15934 D87 0.48265 0.00017 0.00000 -0.00268 -0.00282 0.47983 D88 1.57536 0.00002 0.00000 0.00416 0.00416 1.57951 D89 2.59501 0.00007 0.00000 -0.00321 -0.00328 2.59173 D90 -2.59547 -0.00007 0.00000 0.00363 0.00370 -2.59177 D91 -1.57582 -0.00002 0.00000 -0.00377 -0.00377 -1.57959 D92 -0.48311 -0.00017 0.00000 0.00307 0.00321 -0.47990 D93 -0.12096 -0.00025 0.00000 -0.03832 -0.03835 -0.15930 D94 -2.20388 -0.00038 0.00000 -0.03697 -0.03692 -2.24080 D95 1.96272 -0.00043 0.00000 -0.03472 -0.03468 1.92804 D96 -1.92349 0.00006 0.00000 0.01603 0.01597 -1.90752 D97 0.07568 0.00013 0.00000 0.02381 0.02382 0.09950 D98 2.69198 -0.00041 0.00000 0.00712 0.00708 2.69906 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043423 0.001800 NO RMS Displacement 0.008561 0.001200 NO Predicted change in Energy=-1.125400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119194 -0.703075 -0.656671 2 6 0 1.176877 -1.364810 0.115343 3 6 0 0.726497 -0.780284 1.438496 4 6 0 0.726199 0.778140 1.439801 5 6 0 1.176374 1.365052 0.117645 6 6 0 2.118887 0.704976 -0.655515 7 1 0 2.684861 -1.242491 -1.413952 8 1 0 1.075163 -2.444921 0.019999 9 1 0 -0.256836 -1.186082 1.700259 10 1 0 -0.257296 1.183126 1.702230 11 1 0 1.074152 2.445267 0.024041 12 1 0 2.684313 1.245881 -1.411916 13 6 0 -0.739778 -0.693805 -1.001457 14 8 0 -1.820542 -1.148226 -0.249202 15 6 0 -2.427003 -0.000756 0.338991 16 6 0 -0.740098 0.695027 -1.000401 17 1 0 -3.504578 -0.000787 0.127697 18 1 0 -2.256867 -0.001555 1.424463 19 8 0 -1.820977 1.147865 -0.247414 20 1 0 1.413047 1.140285 2.217435 21 1 0 1.413497 -1.143474 2.215506 22 1 0 -0.460525 -1.343916 -1.813796 23 1 0 -0.460954 1.346563 -1.811627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386311 0.000000 3 C 2.517000 1.515007 0.000000 4 C 2.920553 2.559206 1.558425 0.000000 5 C 2.401172 2.729863 2.559200 1.514998 0.000000 6 C 1.408052 2.401170 2.920553 2.516999 1.386293 7 H 1.088312 2.151214 3.490743 4.007894 3.379438 8 H 2.140540 1.089072 2.214660 3.539172 3.812568 9 H 3.381410 2.144629 1.095507 2.211870 3.326717 10 H 3.843159 3.326716 2.211873 1.095511 2.144625 11 H 3.386376 3.812555 3.539171 2.214669 1.089071 12 H 2.165222 3.379436 4.007897 3.490742 2.151194 13 C 2.879702 2.317554 2.847949 3.205534 3.027031 14 O 3.985689 3.027264 3.077518 3.612411 3.928441 15 C 4.706644 3.859872 3.429451 3.429453 3.859890 16 C 3.201311 3.026980 3.205568 2.848074 2.317720 17 H 5.721473 4.876139 4.497533 4.497535 4.876159 18 H 4.896239 3.919548 3.083355 3.083317 3.919506 19 O 4.372461 3.928391 3.612434 3.077580 3.027301 20 H 3.486704 3.278730 2.183274 1.098920 2.125007 21 H 2.990210 2.125009 1.098918 2.183277 3.278712 22 H 2.899062 2.530435 3.507721 4.061690 3.707884 23 H 3.491719 3.707728 4.061628 3.507737 2.530469 6 7 8 9 10 6 C 0.000000 7 H 2.165221 0.000000 8 H 3.386375 2.468437 0.000000 9 H 3.843154 4.284282 2.486397 0.000000 10 H 3.381396 4.924479 4.215220 2.369209 0.000000 11 H 2.140533 4.273379 4.890190 4.215203 2.486378 12 H 1.088314 2.488373 4.273379 4.924473 4.284262 13 C 3.201285 3.492758 2.720991 2.788340 3.326497 14 O 4.372477 4.654480 3.184179 2.499402 3.418630 15 C 4.706614 5.544896 4.282624 2.822707 2.822698 16 C 2.879730 3.956683 3.767713 3.326512 2.788469 17 H 5.721440 6.498281 5.192246 3.798119 3.798111 18 H 4.896194 5.832426 4.364056 2.340789 2.340707 19 O 3.985627 5.232321 4.622472 3.418666 2.499491 20 H 2.990242 4.525716 4.218601 2.909977 1.748519 21 H 3.486704 3.846965 2.574585 1.748516 2.909995 22 H 3.491838 3.172320 2.633126 3.523490 4.334706 23 H 2.898932 4.093592 4.482171 4.334663 3.523547 11 12 13 14 15 11 H 0.000000 12 H 2.468423 0.000000 13 C 3.767726 3.956672 0.000000 14 O 4.622457 5.232339 1.392996 0.000000 15 C 4.282559 5.544847 2.263591 1.424940 0.000000 16 C 2.721089 3.492760 1.388832 2.264783 2.263566 17 H 5.192176 6.498227 3.065841 2.072352 1.098095 18 H 4.363921 5.832358 2.943782 2.075183 1.098724 19 O 3.184135 4.654386 2.264800 2.296092 1.424945 20 H 2.574647 3.847006 4.284835 4.666657 4.424535 21 H 4.218618 4.525724 3.897133 4.066180 4.424540 22 H 4.482274 4.093722 1.077275 2.082282 3.210235 23 H 2.633131 3.172161 2.212966 3.242472 3.210261 16 17 18 19 20 16 C 0.000000 17 H 3.065797 0.000000 18 H 2.943769 1.799551 0.000000 19 O 1.392965 2.072347 2.075172 0.000000 20 H 3.897277 5.463707 3.924395 4.066258 0.000000 21 H 4.284871 5.463712 3.924450 4.666694 2.283760 22 H 2.212930 3.852226 3.938920 3.242430 5.092381 23 H 1.077269 3.852269 3.938909 2.082284 4.448345 21 22 23 21 H 0.000000 22 H 4.448304 0.000000 23 H 5.092313 2.690479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110601 -0.704003 -0.723631 2 6 0 1.194016 -1.364927 0.079431 3 6 0 0.787408 -0.779247 1.416179 4 6 0 0.787425 0.779178 1.416230 5 6 0 1.194063 1.364936 0.079535 6 6 0 2.110577 0.704049 -0.723608 7 1 0 2.651014 -1.244140 -1.498634 8 1 0 1.089039 -2.445094 -0.011648 9 1 0 -0.186874 -1.184637 1.710404 10 1 0 -0.186857 1.184572 1.710469 11 1 0 1.089013 2.445096 -0.011539 12 1 0 2.650966 1.244232 -1.498597 13 6 0 -0.758145 -0.694436 -0.974404 14 8 0 -1.813716 -1.148035 -0.186713 15 6 0 -2.400345 0.000029 0.420138 16 6 0 -0.758189 0.694396 -0.974464 17 1 0 -3.484274 0.000044 0.244324 18 1 0 -2.194674 0.000069 1.499440 19 8 0 -1.813692 1.148056 -0.186774 20 1 0 1.499489 1.141810 2.170608 21 1 0 1.499478 -1.141949 2.170516 22 1 0 -0.505818 -1.345256 -1.794943 23 1 0 -0.505707 1.345223 -1.794942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093639 1.0139491 0.9497362 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 650.6378079506 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= 1.05D-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\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000232 -0.002112 0.000049 Ang= 0.24 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) = -500.488665581 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046138 -0.000066589 0.000006848 2 6 0.000357800 0.000048517 -0.000024207 3 6 0.000000273 0.000013940 0.000014533 4 6 -0.000001655 -0.000014506 0.000015903 5 6 0.000349003 -0.000042861 -0.000027704 6 6 -0.000035447 0.000062988 0.000007091 7 1 0.000015640 -0.000007567 0.000024485 8 1 -0.000035925 0.000006267 0.000010372 9 1 -0.000010541 0.000088991 0.000077449 10 1 -0.000008393 -0.000089747 0.000076599 11 1 -0.000033349 -0.000005917 0.000012614 12 1 0.000015990 0.000006991 0.000024762 13 6 -0.000290406 0.000244671 0.000048609 14 8 -0.000160047 0.000158044 0.000209515 15 6 -0.000090469 -0.000000160 -0.000598798 16 6 -0.000275042 -0.000245888 0.000057698 17 1 0.000070168 -0.000000827 -0.000028741 18 1 0.000194844 -0.000000596 -0.000110696 19 8 -0.000166395 -0.000156295 0.000207999 20 1 0.000023247 -0.000002971 -0.000048672 21 1 0.000024171 0.000003685 -0.000048207 22 1 0.000052808 -0.000006757 0.000047590 23 1 0.000049863 0.000006587 0.000044957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598798 RMS 0.000132686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322390 RMS 0.000061817 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 --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02290 0.02364 0.02509 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11184 Eigenvalues --- 0.11769 0.12149 0.12712 0.15477 0.16219 Eigenvalues --- 0.16905 0.18874 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28224 0.29808 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40702 0.40968 0.43200 Eigenvectors required to have negative eigenvalues: R15 R6 D82 D80 D74 1 0.56361 0.56317 0.17298 -0.17294 -0.14697 D98 R20 D81 D77 D53 1 0.14695 -0.13293 0.11385 -0.11384 -0.10523 RFO step: Lambda0=2.386833747D-06 Lambda=-7.96775914D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186386 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61975 -0.00007 0.00000 0.00038 0.00038 2.62013 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 4.37954 0.00024 0.00000 -0.00175 -0.00175 4.37779 R7 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R8 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R9 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R10 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R11 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R12 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R13 2.61971 -0.00006 0.00000 0.00047 0.00047 2.62019 R14 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R15 4.37986 0.00024 0.00000 -0.00302 -0.00302 4.37684 R16 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R17 4.42345 0.00003 0.00000 0.01159 0.01159 4.43504 R18 4.42329 0.00003 0.00000 0.01178 0.01178 4.43507 R19 2.63238 -0.00001 0.00000 -0.00025 -0.00025 2.63213 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R22 2.69275 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R23 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R24 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R25 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R26 2.63232 -0.00001 0.00000 -0.00009 -0.00009 2.63223 R27 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 A1 2.06773 -0.00002 0.00000 -0.00017 -0.00017 2.06755 A2 2.09926 0.00000 0.00000 0.00007 0.00007 2.09933 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A4 2.09933 0.00002 0.00000 -0.00026 -0.00026 2.09906 A5 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A6 1.72702 0.00007 0.00000 0.00031 0.00031 1.72733 A7 2.01678 -0.00001 0.00000 -0.00037 -0.00037 2.01641 A8 1.63414 -0.00006 0.00000 0.00074 0.00074 1.63487 A9 1.73932 -0.00002 0.00000 0.00044 0.00044 1.73975 A10 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A11 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A12 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A13 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A14 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90738 A15 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A16 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A17 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A18 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A19 1.90986 0.00000 0.00000 0.00061 0.00061 1.91047 A20 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87964 A21 1.84395 0.00003 0.00000 0.00038 0.00038 1.84434 A22 2.09936 0.00002 0.00000 -0.00039 -0.00039 2.09897 A23 2.01681 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A24 1.63413 -0.00007 0.00000 0.00096 0.00096 1.63509 A25 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08069 A26 1.72692 0.00007 0.00000 0.00059 0.00059 1.72751 A27 1.73926 -0.00002 0.00000 0.00050 0.00050 1.73975 A28 2.06775 -0.00002 0.00000 -0.00027 -0.00027 2.06748 A29 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A30 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A31 2.15476 0.00002 0.00000 0.00111 0.00110 2.15586 A32 2.15482 0.00002 0.00000 0.00100 0.00099 2.15581 A33 1.86185 0.00011 0.00000 0.00295 0.00295 1.86480 A34 1.86435 -0.00002 0.00000 -0.00020 -0.00020 1.86415 A35 1.54506 -0.00007 0.00000 -0.00054 -0.00054 1.54452 A36 1.90247 -0.00002 0.00000 -0.00018 -0.00018 1.90229 A37 1.99486 -0.00001 0.00000 -0.00008 -0.00008 1.99478 A38 2.21945 0.00003 0.00000 -0.00090 -0.00090 2.21854 A39 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A40 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A41 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91797 A42 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A43 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A44 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A45 1.91909 -0.00013 0.00000 -0.00108 -0.00108 1.91801 A46 1.86425 -0.00001 0.00000 0.00011 0.00011 1.86436 A47 1.86176 0.00011 0.00000 0.00308 0.00308 1.86484 A48 1.54495 -0.00007 0.00000 -0.00011 -0.00011 1.54484 A49 1.90253 -0.00002 0.00000 -0.00034 -0.00034 1.90219 A50 2.21952 0.00003 0.00000 -0.00113 -0.00113 2.21839 A51 1.99492 -0.00001 0.00000 -0.00023 -0.00023 1.99468 A52 1.06127 -0.00005 0.00000 -0.00403 -0.00402 1.05724 A53 1.82252 0.00011 0.00000 0.00112 0.00111 1.82363 A54 1.82260 0.00011 0.00000 0.00107 0.00107 1.82367 A55 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86547 D1 -0.59886 0.00001 0.00000 -0.00114 -0.00114 -0.60000 D2 2.99623 0.00000 0.00000 0.00057 0.00057 2.99680 D3 1.13889 -0.00002 0.00000 -0.00015 -0.00015 1.13875 D4 2.78644 0.00000 0.00000 -0.00203 -0.00203 2.78441 D5 0.09834 -0.00001 0.00000 -0.00032 -0.00032 0.09802 D6 -1.75899 -0.00003 0.00000 -0.00103 -0.00103 -1.76003 D7 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D8 -2.89918 -0.00001 0.00000 -0.00086 -0.00086 -2.90004 D9 2.89927 0.00001 0.00000 0.00065 0.00065 2.89992 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.56720 0.00000 0.00000 0.00106 0.00106 0.56826 D12 2.74855 -0.00001 0.00000 0.00034 0.00034 2.74889 D13 -1.53820 0.00002 0.00000 0.00097 0.00097 -1.53723 D14 -3.01206 0.00001 0.00000 -0.00050 -0.00050 -3.01256 D15 -0.83071 -0.00001 0.00000 -0.00122 -0.00122 -0.83193 D16 1.16573 0.00003 0.00000 -0.00059 -0.00059 1.16513 D17 -1.22293 -0.00005 0.00000 0.00030 0.00030 -1.22263 D18 0.95842 -0.00006 0.00000 -0.00042 -0.00042 0.95800 D19 2.95486 -0.00003 0.00000 0.00021 0.00021 2.95507 D20 -3.01898 -0.00002 0.00000 -0.00121 -0.00122 -3.02020 D21 -0.98626 0.00000 0.00000 -0.00009 -0.00009 -0.98635 D22 1.25780 0.00000 0.00000 -0.00129 -0.00129 1.25651 D23 -0.89958 0.00000 0.00000 -0.00127 -0.00127 -0.90085 D24 1.13314 0.00002 0.00000 -0.00014 -0.00014 1.13300 D25 -2.90599 0.00002 0.00000 -0.00134 -0.00134 -2.90733 D26 1.13710 -0.00003 0.00000 -0.00142 -0.00142 1.13568 D27 -3.11336 -0.00001 0.00000 -0.00029 -0.00029 -3.11365 D28 -0.86931 -0.00001 0.00000 -0.00149 -0.00149 -0.87080 D29 -0.00002 0.00000 0.00000 0.00024 0.00024 0.00022 D30 2.15937 -0.00001 0.00000 0.00029 0.00029 2.15966 D31 -2.08974 0.00001 0.00000 0.00044 0.00044 -2.08931 D32 -2.15940 0.00001 0.00000 0.00018 0.00017 -2.15923 D33 -0.00001 0.00000 0.00000 0.00023 0.00023 0.00021 D34 2.03406 0.00002 0.00000 0.00038 0.00038 2.03443 D35 2.08971 -0.00001 0.00000 0.00006 0.00006 2.08977 D36 -2.03409 -0.00002 0.00000 0.00011 0.00011 -2.03398 D37 -0.00002 0.00000 0.00000 0.00026 0.00026 0.00024 D38 -1.77943 0.00005 0.00000 0.00524 0.00524 -1.77419 D39 0.41225 0.00004 0.00000 0.00490 0.00490 0.41715 D40 2.48429 0.00004 0.00000 0.00498 0.00498 2.48927 D41 -0.56714 0.00000 0.00000 -0.00152 -0.00152 -0.56866 D42 3.01194 -0.00001 0.00000 0.00065 0.00065 3.01259 D43 1.22287 0.00005 0.00000 -0.00032 -0.00032 1.22256 D44 -2.74849 0.00001 0.00000 -0.00080 -0.00080 -2.74928 D45 0.83059 0.00001 0.00000 0.00137 0.00137 0.83196 D46 -0.95848 0.00006 0.00000 0.00041 0.00041 -0.95807 D47 1.53826 -0.00002 0.00000 -0.00144 -0.00144 1.53682 D48 -1.16585 -0.00002 0.00000 0.00073 0.00073 -1.16511 D49 -2.95491 0.00003 0.00000 -0.00023 -0.00023 -2.95515 D50 -0.41226 -0.00004 0.00000 -0.00521 -0.00521 -0.41747 D51 1.77943 -0.00005 0.00000 -0.00556 -0.00556 1.77387 D52 -2.48429 -0.00004 0.00000 -0.00532 -0.00532 -2.48962 D53 0.59873 -0.00001 0.00000 0.00156 0.00156 0.60028 D54 -2.78649 0.00000 0.00000 0.00224 0.00224 -2.78425 D55 -2.99617 0.00000 0.00000 -0.00079 -0.00079 -2.99696 D56 -0.09821 0.00001 0.00000 -0.00010 -0.00010 -0.09831 D57 -1.13896 0.00002 0.00000 0.00015 0.00015 -1.13881 D58 1.75900 0.00003 0.00000 0.00084 0.00084 1.75984 D59 -1.13303 -0.00002 0.00000 0.00010 0.00010 -1.13293 D60 0.89966 0.00000 0.00000 0.00126 0.00126 0.90092 D61 2.90608 -0.00002 0.00000 0.00132 0.00132 2.90740 D62 0.98638 0.00000 0.00000 0.00002 0.00002 0.98640 D63 3.01907 0.00002 0.00000 0.00118 0.00118 3.02025 D64 -1.25769 0.00000 0.00000 0.00124 0.00124 -1.25645 D65 3.11345 0.00001 0.00000 0.00026 0.00026 3.11372 D66 -1.13704 0.00003 0.00000 0.00142 0.00142 -1.13562 D67 0.86938 0.00001 0.00000 0.00149 0.00149 0.87087 D68 -0.44625 -0.00004 0.00000 -0.00505 -0.00505 -0.45129 D69 1.27612 0.00002 0.00000 -0.00510 -0.00510 1.27103 D70 0.44625 0.00004 0.00000 0.00518 0.00518 0.45143 D71 -1.27599 -0.00002 0.00000 0.00516 0.00516 -1.27082 D72 1.90754 0.00008 0.00000 0.00181 0.00181 1.90935 D73 -0.09961 0.00005 0.00000 0.00060 0.00060 -0.09901 D74 -2.69888 0.00004 0.00000 0.00259 0.00259 -2.69629 D75 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D76 -2.00547 -0.00011 0.00000 -0.00343 -0.00343 -2.00890 D77 1.76723 -0.00010 0.00000 -0.00053 -0.00053 1.76670 D78 2.00548 0.00011 0.00000 0.00329 0.00329 2.00877 D79 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00012 D80 -2.51042 0.00001 0.00000 0.00271 0.00271 -2.50770 D81 -1.76755 0.00010 0.00000 0.00135 0.00135 -1.76620 D82 2.51023 -0.00001 0.00000 -0.00213 -0.00213 2.50810 D83 -0.00026 0.00000 0.00000 0.00077 0.00077 0.00051 D84 2.24084 0.00002 0.00000 0.00037 0.00037 2.24121 D85 -1.92799 0.00007 0.00000 0.00084 0.00085 -1.92714 D86 0.15934 -0.00006 0.00000 -0.00070 -0.00070 0.15864 D87 0.47983 0.00003 0.00000 0.00173 0.00172 0.48155 D88 1.57951 0.00001 0.00000 -0.00214 -0.00214 1.57738 D89 2.59173 0.00001 0.00000 0.00194 0.00194 2.59367 D90 -2.59177 -0.00001 0.00000 -0.00192 -0.00192 -2.59369 D91 -1.57959 -0.00002 0.00000 0.00224 0.00224 -1.57735 D92 -0.47990 -0.00003 0.00000 -0.00162 -0.00162 -0.48152 D93 -0.15930 0.00006 0.00000 0.00059 0.00059 -0.15872 D94 -2.24080 -0.00002 0.00000 -0.00046 -0.00046 -2.24126 D95 1.92804 -0.00007 0.00000 -0.00100 -0.00100 1.92705 D96 -1.90752 -0.00008 0.00000 -0.00186 -0.00186 -1.90938 D97 0.09950 -0.00005 0.00000 -0.00030 -0.00030 0.09920 D98 2.69906 -0.00004 0.00000 -0.00315 -0.00315 2.69591 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009810 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-2.790382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118966 -0.702954 -0.657414 2 6 0 1.176875 -1.364577 0.115331 3 6 0 0.728600 -0.780202 1.439410 4 6 0 0.728297 0.777991 1.440672 5 6 0 1.176060 1.364701 0.117428 6 6 0 2.118621 0.704835 -0.656300 7 1 0 2.684770 -1.242645 -1.414384 8 1 0 1.075372 -2.444764 0.020569 9 1 0 -0.254622 -1.185171 1.702952 10 1 0 -0.255022 1.182143 1.705076 11 1 0 1.074120 2.445008 0.024496 12 1 0 2.684153 1.246010 -1.412408 13 6 0 -0.739989 -0.693903 -0.999383 14 8 0 -1.822580 -1.147976 -0.249791 15 6 0 -2.430333 -0.000711 0.336050 16 6 0 -0.740122 0.695287 -0.998167 17 1 0 -3.507374 -0.000724 0.122505 18 1 0 -2.261641 -0.001618 1.421672 19 8 0 -1.822966 1.147725 -0.247858 20 1 0 1.416668 1.140428 2.216761 21 1 0 1.416927 -1.143621 2.215085 22 1 0 -0.460268 -1.343187 -1.812226 23 1 0 -0.460904 1.345920 -1.810121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386512 0.000000 3 C 2.517093 1.515134 0.000000 4 C 2.920466 2.558974 1.558194 0.000000 5 C 2.400969 2.729279 2.558997 1.515155 0.000000 6 C 1.407789 2.400993 2.920530 2.517070 1.386542 7 H 1.088303 2.151428 3.490644 4.007755 3.379483 8 H 2.140713 1.089076 2.214526 3.538828 3.812026 9 H 3.381979 2.145206 1.095527 2.211091 3.326046 10 H 3.843276 3.326169 2.211083 1.095520 2.145215 11 H 3.386203 3.812053 3.538834 2.214518 1.089078 12 H 2.165159 3.379503 4.007816 3.490627 2.151472 13 C 2.879349 2.316627 2.848142 3.205651 3.025948 14 O 3.987479 3.029350 3.081749 3.615797 3.929407 15 C 4.709166 3.862745 3.435675 3.435623 3.862410 16 C 3.200871 3.026185 3.205619 2.847987 2.316122 17 H 5.723382 4.878763 4.503920 4.503873 4.878418 18 H 4.899407 3.922700 3.089991 3.089964 3.922456 19 O 4.373966 3.929709 3.615835 3.081684 3.028972 20 H 3.485996 3.278500 2.183239 1.098877 2.124945 21 H 2.989699 2.124951 1.098881 2.183236 3.278698 22 H 2.897575 2.529065 3.507634 4.061210 3.705913 23 H 3.490322 3.706276 4.061375 3.507762 2.528922 6 7 8 9 10 6 C 0.000000 7 H 2.165154 0.000000 8 H 3.386221 2.468673 0.000000 9 H 3.843237 4.284987 2.487141 0.000000 10 H 3.382026 4.924734 4.214495 2.367315 0.000000 11 H 2.140717 4.273564 4.889773 4.214376 2.487125 12 H 1.088300 2.488656 4.273572 4.924683 4.285036 13 C 3.200910 3.493182 2.720543 2.789182 3.326986 14 O 4.373926 4.656334 3.186358 2.504612 3.421725 15 C 4.709091 5.547135 4.285194 2.829325 2.829374 16 C 2.879127 3.957108 3.767461 3.326842 2.789243 17 H 5.723301 6.499773 5.194736 3.805406 3.805457 18 H 4.899361 5.835267 4.366658 2.346921 2.346940 19 O 3.987366 5.233960 4.623677 3.421661 2.504713 20 H 2.989475 4.524637 4.218216 2.909574 1.748745 21 H 3.486261 3.845814 2.574011 1.748738 2.909416 22 H 3.490162 3.171696 2.632641 3.524732 4.334839 23 H 2.897627 4.092987 4.481167 4.334819 3.525027 11 12 13 14 15 11 H 0.000000 12 H 2.468703 0.000000 13 C 3.767237 3.957096 0.000000 14 O 4.623379 5.233880 1.392865 0.000000 15 C 4.284833 5.547016 2.262997 1.424357 0.000000 16 C 2.720080 3.492929 1.389190 2.264819 2.263043 17 H 5.194352 6.499640 3.065542 2.072033 1.098007 18 H 4.366391 5.835192 2.942140 2.073813 1.098650 19 O 3.185942 4.656175 2.264778 2.295702 1.424342 20 H 2.573964 3.845586 4.284801 4.670482 4.431556 21 H 4.218347 4.524921 3.897094 4.070632 4.431526 22 H 4.480883 4.092821 1.077278 2.082115 3.209125 23 H 2.632510 3.171679 2.212705 3.241652 3.209068 16 17 18 19 20 16 C 0.000000 17 H 3.065620 0.000000 18 H 2.942163 1.799913 0.000000 19 O 1.392917 2.072036 2.073826 0.000000 20 H 3.896878 5.471227 3.932733 4.070581 0.000000 21 H 4.284791 5.471183 3.932625 4.670467 2.284050 22 H 2.212778 3.851005 3.937365 3.241733 5.091559 23 H 1.077290 3.850905 3.937384 2.082105 4.447840 21 22 23 21 H 0.000000 22 H 4.447800 0.000000 23 H 5.091792 2.689108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110271 -0.703656 -0.725863 2 6 0 1.194494 -1.364650 0.078410 3 6 0 0.790858 -0.779363 1.416373 4 6 0 0.790782 0.778831 1.416637 5 6 0 1.194072 1.364628 0.078768 6 6 0 2.110130 0.704134 -0.725647 7 1 0 2.650358 -1.243911 -1.500998 8 1 0 1.089749 -2.444884 -0.012203 9 1 0 -0.183040 -1.184025 1.712938 10 1 0 -0.183088 1.183290 1.713544 11 1 0 1.089207 2.444889 -0.011397 12 1 0 2.650102 1.244745 -1.500610 13 6 0 -0.758527 -0.694424 -0.971953 14 8 0 -1.815476 -1.147865 -0.186253 15 6 0 -2.403143 -0.000139 0.418861 16 6 0 -0.758455 0.694766 -0.971632 17 1 0 -3.486728 -0.000139 0.241485 18 1 0 -2.198209 -0.000372 1.498228 19 8 0 -1.815525 1.147837 -0.185792 20 1 0 1.504786 1.141670 2.169017 21 1 0 1.504719 -1.142380 2.168810 22 1 0 -0.506247 -1.344269 -1.793284 23 1 0 -0.506494 1.344839 -1.792897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100694 1.0129570 0.9488524 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 650.5603481506 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= 1.05D-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\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000347 -0.000024 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027414 -0.000052430 0.000002692 2 6 0.000096044 0.000009090 0.000021738 3 6 -0.000006044 -0.000002136 -0.000032583 4 6 -0.000006595 0.000002561 -0.000038925 5 6 0.000112136 -0.000011496 0.000024728 6 6 -0.000039131 0.000053530 0.000007240 7 1 0.000004997 -0.000004189 0.000008280 8 1 -0.000026079 0.000005461 -0.000013071 9 1 0.000004667 0.000010240 0.000045874 10 1 0.000001845 -0.000010078 0.000047996 11 1 -0.000030581 -0.000006225 -0.000015317 12 1 0.000004623 0.000004620 0.000007756 13 6 -0.000042705 0.000129884 -0.000031258 14 8 0.000010919 -0.000069845 -0.000021772 15 6 -0.000095739 0.000001089 -0.000003036 16 6 -0.000065138 -0.000132273 -0.000037890 17 1 0.000003115 0.000000756 -0.000014796 18 1 0.000016879 0.000000538 0.000010639 19 8 0.000013607 0.000070609 -0.000019154 20 1 0.000012454 0.000000532 -0.000006303 21 1 0.000011764 -0.000000080 -0.000006435 22 1 0.000020359 -0.000017907 0.000029379 23 1 0.000026019 0.000017752 0.000034216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132273 RMS 0.000039647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049895 RMS 0.000012949 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00053 0.00104 0.00209 0.00370 Eigenvalues --- 0.00461 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04104 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09331 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15477 0.16191 Eigenvalues --- 0.16905 0.18891 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28224 0.29800 0.30384 Eigenvalues --- 0.30980 0.32063 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36146 0.38803 0.38925 Eigenvalues --- 0.40703 0.40975 0.43194 Eigenvectors required to have negative eigenvalues: R6 R15 D82 D80 D74 1 0.56857 0.56483 0.17025 -0.16814 -0.14693 D98 R20 D81 D77 D1 1 0.14500 -0.13203 0.11921 -0.11641 0.10524 RFO step: Lambda0=2.266748324D-07 Lambda=-1.03407536D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124771 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 -0.00004 0.00000 0.00034 0.00034 2.62047 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R4 2.86319 -0.00001 0.00000 0.00006 0.00006 2.86325 R5 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R6 4.37779 0.00004 0.00000 -0.00433 -0.00433 4.37346 R7 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R8 2.07025 0.00002 0.00000 0.00000 0.00000 2.07024 R9 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.86323 -0.00001 0.00000 -0.00018 -0.00018 2.86305 R11 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R12 2.07658 0.00000 0.00000 0.00005 0.00005 2.07662 R13 2.62019 -0.00004 0.00000 0.00001 0.00001 2.62020 R14 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R15 4.37684 0.00004 0.00000 0.00103 0.00103 4.37787 R16 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R17 4.43504 0.00002 0.00000 0.00895 0.00895 4.44399 R18 4.43507 0.00001 0.00000 0.00875 0.00875 4.44383 R19 2.63213 0.00002 0.00000 0.00033 0.00033 2.63247 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R22 2.69164 0.00004 0.00000 0.00024 0.00024 2.69189 R23 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07493 R24 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R25 2.69162 0.00003 0.00000 0.00042 0.00042 2.69204 R26 2.63223 0.00002 0.00000 -0.00024 -0.00024 2.63200 R27 2.03578 -0.00001 0.00000 -0.00009 -0.00009 2.03569 A1 2.06755 -0.00001 0.00000 -0.00031 -0.00031 2.06724 A2 2.09933 0.00000 0.00000 0.00013 0.00013 2.09946 A3 2.09045 0.00001 0.00000 0.00011 0.00012 2.09056 A4 2.09906 0.00000 0.00000 -0.00062 -0.00062 2.09844 A5 2.08073 0.00000 0.00000 0.00004 0.00004 2.08078 A6 1.72733 0.00000 0.00000 0.00047 0.00047 1.72780 A7 2.01641 0.00000 0.00000 -0.00010 -0.00010 2.01631 A8 1.63487 0.00000 0.00000 0.00152 0.00152 1.63639 A9 1.73975 -0.00001 0.00000 -0.00047 -0.00047 1.73928 A10 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96756 A11 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A12 1.87967 -0.00001 0.00000 -0.00036 -0.00036 1.87931 A13 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A14 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A15 1.84431 0.00000 0.00000 -0.00001 -0.00001 1.84430 A16 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A17 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A18 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A19 1.91047 0.00001 0.00000 0.00063 0.00063 1.91111 A20 1.87964 -0.00001 0.00000 -0.00015 -0.00015 1.87949 A21 1.84434 0.00000 0.00000 -0.00014 -0.00014 1.84419 A22 2.09897 0.00000 0.00000 -0.00005 -0.00005 2.09892 A23 2.01636 0.00000 0.00000 0.00016 0.00016 2.01652 A24 1.63509 0.00000 0.00000 0.00032 0.00032 1.63540 A25 2.08069 0.00000 0.00000 0.00024 0.00024 2.08094 A26 1.72751 0.00000 0.00000 -0.00059 -0.00059 1.72692 A27 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73925 A28 2.06748 0.00000 0.00000 0.00008 0.00008 2.06757 A29 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A30 2.09936 0.00000 0.00000 -0.00005 -0.00005 2.09931 A31 2.15586 0.00001 0.00000 -0.00012 -0.00012 2.15574 A32 2.15581 0.00001 0.00000 0.00023 0.00022 2.15603 A33 1.86480 0.00000 0.00000 0.00087 0.00087 1.86567 A34 1.86415 0.00000 0.00000 0.00066 0.00066 1.86480 A35 1.54452 -0.00002 0.00000 0.00037 0.00037 1.54490 A36 1.90229 0.00002 0.00000 -0.00019 -0.00019 1.90210 A37 1.99478 -0.00002 0.00000 -0.00048 -0.00049 1.99430 A38 2.21854 0.00001 0.00000 -0.00047 -0.00047 2.21807 A39 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86551 A40 1.91616 0.00000 0.00000 0.00005 0.00005 1.91621 A41 1.91797 -0.00001 0.00000 0.00000 0.00000 1.91797 A42 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A43 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A44 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A45 1.91801 -0.00001 0.00000 -0.00019 -0.00019 1.91782 A46 1.86436 0.00000 0.00000 -0.00054 -0.00054 1.86382 A47 1.86484 0.00000 0.00000 0.00059 0.00059 1.86543 A48 1.54484 -0.00002 0.00000 -0.00140 -0.00140 1.54344 A49 1.90219 0.00002 0.00000 0.00038 0.00038 1.90257 A50 2.21839 0.00001 0.00000 0.00042 0.00042 2.21881 A51 1.99468 -0.00002 0.00000 0.00009 0.00009 1.99477 A52 1.05724 -0.00001 0.00000 -0.00249 -0.00249 1.05475 A53 1.82363 0.00001 0.00000 -0.00005 -0.00006 1.82358 A54 1.82367 0.00001 0.00000 -0.00034 -0.00035 1.82332 A55 1.86547 -0.00002 0.00000 -0.00004 -0.00004 1.86542 D1 -0.60000 0.00000 0.00000 -0.00177 -0.00177 -0.60177 D2 2.99680 -0.00001 0.00000 -0.00009 -0.00009 2.99671 D3 1.13875 0.00000 0.00000 0.00016 0.00016 1.13890 D4 2.78441 0.00000 0.00000 -0.00147 -0.00147 2.78294 D5 0.09802 -0.00001 0.00000 0.00021 0.00021 0.09823 D6 -1.76003 0.00000 0.00000 0.00046 0.00046 -1.75957 D7 -0.00012 0.00000 0.00000 0.00071 0.00071 0.00059 D8 -2.90004 0.00000 0.00000 0.00030 0.00030 -2.89974 D9 2.89992 0.00000 0.00000 0.00042 0.00042 2.90034 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.56826 0.00000 0.00000 0.00207 0.00207 0.57033 D12 2.74889 0.00000 0.00000 0.00233 0.00232 2.75121 D13 -1.53723 0.00000 0.00000 0.00245 0.00245 -1.53478 D14 -3.01256 0.00001 0.00000 0.00049 0.00049 -3.01207 D15 -0.83193 0.00001 0.00000 0.00074 0.00074 -0.83119 D16 1.16513 0.00001 0.00000 0.00087 0.00087 1.16600 D17 -1.22263 0.00000 0.00000 0.00071 0.00071 -1.22192 D18 0.95800 0.00000 0.00000 0.00096 0.00096 0.95896 D19 2.95507 0.00000 0.00000 0.00109 0.00109 2.95615 D20 -3.02020 -0.00002 0.00000 -0.00079 -0.00079 -3.02099 D21 -0.98635 0.00000 0.00000 -0.00027 -0.00027 -0.98662 D22 1.25651 0.00000 0.00000 -0.00050 -0.00050 1.25601 D23 -0.90085 -0.00002 0.00000 -0.00100 -0.00100 -0.90185 D24 1.13300 0.00000 0.00000 -0.00048 -0.00048 1.13252 D25 -2.90733 0.00000 0.00000 -0.00071 -0.00071 -2.90804 D26 1.13568 -0.00002 0.00000 -0.00084 -0.00084 1.13484 D27 -3.11365 0.00000 0.00000 -0.00032 -0.00032 -3.11397 D28 -0.87080 0.00001 0.00000 -0.00055 -0.00055 -0.87135 D29 0.00022 0.00000 0.00000 -0.00126 -0.00126 -0.00104 D30 2.15966 0.00001 0.00000 -0.00059 -0.00059 2.15906 D31 -2.08931 0.00001 0.00000 -0.00092 -0.00092 -2.09023 D32 -2.15923 -0.00001 0.00000 -0.00196 -0.00196 -2.16119 D33 0.00021 0.00000 0.00000 -0.00129 -0.00129 -0.00108 D34 2.03443 0.00000 0.00000 -0.00162 -0.00162 2.03281 D35 2.08977 -0.00001 0.00000 -0.00179 -0.00179 2.08798 D36 -2.03398 0.00000 0.00000 -0.00113 -0.00112 -2.03510 D37 0.00024 0.00000 0.00000 -0.00145 -0.00145 -0.00121 D38 -1.77419 0.00001 0.00000 0.00432 0.00432 -1.76988 D39 0.41715 0.00001 0.00000 0.00464 0.00464 0.42179 D40 2.48927 0.00001 0.00000 0.00443 0.00443 2.49371 D41 -0.56866 0.00000 0.00000 0.00026 0.00026 -0.56840 D42 3.01259 -0.00001 0.00000 -0.00063 -0.00063 3.01195 D43 1.22256 0.00000 0.00000 -0.00025 -0.00025 1.22231 D44 -2.74928 0.00000 0.00000 0.00002 0.00002 -2.74927 D45 0.83196 -0.00001 0.00000 -0.00088 -0.00088 0.83109 D46 -0.95807 0.00000 0.00000 -0.00049 -0.00049 -0.95856 D47 1.53682 0.00000 0.00000 -0.00006 -0.00006 1.53677 D48 -1.16511 -0.00001 0.00000 -0.00095 -0.00095 -1.16607 D49 -2.95515 0.00000 0.00000 -0.00057 -0.00057 -2.95571 D50 -0.41747 -0.00001 0.00000 -0.00268 -0.00268 -0.42015 D51 1.77387 -0.00001 0.00000 -0.00242 -0.00242 1.77145 D52 -2.48962 -0.00001 0.00000 -0.00237 -0.00237 -2.49199 D53 0.60028 0.00000 0.00000 0.00012 0.00012 0.60040 D54 -2.78425 0.00000 0.00000 0.00055 0.00055 -2.78370 D55 -2.99696 0.00001 0.00000 0.00102 0.00102 -2.99594 D56 -0.09831 0.00001 0.00000 0.00145 0.00145 -0.09686 D57 -1.13881 0.00000 0.00000 0.00012 0.00012 -1.13868 D58 1.75984 0.00000 0.00000 0.00055 0.00055 1.76040 D59 -1.13293 0.00000 0.00000 0.00008 0.00008 -1.13285 D60 0.90092 0.00002 0.00000 0.00055 0.00055 0.90147 D61 2.90740 -0.00001 0.00000 0.00026 0.00026 2.90766 D62 0.98640 0.00000 0.00000 0.00000 0.00000 0.98640 D63 3.02025 0.00002 0.00000 0.00047 0.00047 3.02071 D64 -1.25645 0.00000 0.00000 0.00017 0.00017 -1.25628 D65 3.11372 0.00000 0.00000 -0.00007 -0.00007 3.11365 D66 -1.13562 0.00002 0.00000 0.00040 0.00040 -1.13522 D67 0.87087 -0.00001 0.00000 0.00010 0.00010 0.87097 D68 -0.45129 -0.00001 0.00000 -0.00411 -0.00411 -0.45540 D69 1.27103 -0.00001 0.00000 -0.00492 -0.00492 1.26611 D70 0.45143 0.00001 0.00000 0.00324 0.00324 0.45467 D71 -1.27082 0.00001 0.00000 0.00356 0.00356 -1.26727 D72 1.90935 0.00001 0.00000 0.00124 0.00124 1.91059 D73 -0.09901 0.00000 0.00000 0.00011 0.00011 -0.09889 D74 -2.69629 -0.00002 0.00000 0.00192 0.00192 -2.69437 D75 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D76 -2.00890 -0.00001 0.00000 -0.00053 -0.00053 -2.00943 D77 1.76670 -0.00002 0.00000 -0.00205 -0.00205 1.76465 D78 2.00877 0.00001 0.00000 0.00133 0.00133 2.01010 D79 -0.00012 0.00000 0.00000 0.00073 0.00073 0.00061 D80 -2.50770 -0.00002 0.00000 -0.00079 -0.00079 -2.50850 D81 -1.76620 0.00002 0.00000 -0.00075 -0.00075 -1.76695 D82 2.50810 0.00001 0.00000 -0.00136 -0.00136 2.50674 D83 0.00051 0.00000 0.00000 -0.00288 -0.00288 -0.00237 D84 2.24121 0.00000 0.00000 -0.00098 -0.00098 2.24022 D85 -1.92714 0.00002 0.00000 -0.00069 -0.00069 -1.92783 D86 0.15864 0.00000 0.00000 -0.00091 -0.00091 0.15774 D87 0.48155 -0.00001 0.00000 0.00125 0.00125 0.48280 D88 1.57738 -0.00001 0.00000 -0.00141 -0.00141 1.57597 D89 2.59367 0.00000 0.00000 0.00145 0.00145 2.59512 D90 -2.59369 0.00000 0.00000 -0.00121 -0.00121 -2.59490 D91 -1.57735 0.00001 0.00000 0.00135 0.00135 -1.57599 D92 -0.48152 0.00001 0.00000 -0.00131 -0.00131 -0.48283 D93 -0.15872 0.00000 0.00000 0.00135 0.00135 -0.15736 D94 -2.24126 0.00000 0.00000 0.00134 0.00134 -2.23992 D95 1.92705 -0.00002 0.00000 0.00125 0.00125 1.92830 D96 -1.90938 -0.00001 0.00000 -0.00115 -0.00115 -1.91053 D97 0.09920 0.00000 0.00000 -0.00128 -0.00128 0.09792 D98 2.69591 0.00002 0.00000 0.00014 0.00014 2.69606 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006702 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-4.036962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118342 -0.703004 -0.657768 2 6 0 1.175672 -1.364198 0.114960 3 6 0 0.729741 -0.779937 1.439917 4 6 0 0.729399 0.778220 1.441273 5 6 0 1.176435 1.364856 0.117858 6 6 0 2.118363 0.704753 -0.656450 7 1 0 2.683863 -1.242835 -1.414834 8 1 0 1.073551 -2.444325 0.020212 9 1 0 -0.252875 -1.184778 1.705901 10 1 0 -0.253693 1.182210 1.706902 11 1 0 1.073941 2.445066 0.024565 12 1 0 2.683919 1.245945 -1.412536 13 6 0 -0.739366 -0.694156 -0.998513 14 8 0 -1.822808 -1.148417 -0.249935 15 6 0 -2.431935 -0.001091 0.334671 16 6 0 -0.740284 0.695059 -0.997719 17 1 0 -3.508542 -0.001190 0.118967 18 1 0 -2.265187 -0.001772 1.420599 19 8 0 -1.823495 1.147574 -0.248216 20 1 0 1.418481 1.140505 2.216838 21 1 0 1.419901 -1.143288 2.213995 22 1 0 -0.459896 -1.343136 -1.811714 23 1 0 -0.459920 1.345939 -1.809016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386692 0.000000 3 C 2.516827 1.515166 0.000000 4 C 2.920473 2.558949 1.558158 0.000000 5 C 2.401006 2.729055 2.558811 1.515061 0.000000 6 C 1.407757 2.400894 2.920159 2.516954 1.386549 7 H 1.088292 2.151660 3.490340 4.007735 3.379577 8 H 2.140898 1.089073 2.214487 3.538736 3.811821 9 H 3.382560 2.145700 1.095526 2.210939 3.326476 10 H 3.843468 3.325891 2.210982 1.095552 2.145620 11 H 3.386251 3.811694 3.538692 2.214531 1.089065 12 H 2.165168 3.379482 4.007431 3.490436 2.151454 13 C 2.877965 2.314336 2.848083 3.205888 3.025906 14 O 3.987152 3.028298 3.083323 3.617440 3.930301 15 C 4.709845 3.862792 3.438657 3.438884 3.864343 16 C 3.200295 3.024811 3.206034 2.848783 2.316668 17 H 5.723433 4.878490 4.507149 4.507340 4.880070 18 H 4.901701 3.924336 3.094432 3.094570 3.925503 19 O 4.373837 3.928855 3.617196 3.083515 3.029983 20 H 3.485928 3.278777 2.183132 1.098902 2.124768 21 H 2.988093 2.124711 1.098882 2.183137 3.277782 22 H 2.896320 2.527370 3.507924 4.061588 3.705947 23 H 3.488693 3.704280 4.060814 3.507302 2.528015 6 7 8 9 10 6 C 0.000000 7 H 2.165187 0.000000 8 H 3.386177 2.469016 0.000000 9 H 3.843669 4.285649 2.487450 0.000000 10 H 3.382313 4.924968 4.214054 2.366988 0.000000 11 H 2.140861 4.273679 4.889393 4.214629 2.487503 12 H 1.088306 2.488781 4.273657 4.925223 4.285384 13 C 3.200089 3.491830 2.718007 2.791279 3.328047 14 O 4.374050 4.655748 3.184533 2.508247 3.423909 15 C 4.710174 5.547440 4.284473 2.833670 2.833365 16 C 2.878962 3.956539 3.765888 3.328801 2.790889 17 H 5.723782 6.499239 5.193672 3.810329 3.809989 18 H 4.901920 5.837210 4.367416 2.351659 2.351573 19 O 3.987604 5.233673 4.622409 3.424221 2.507581 20 H 2.989230 4.524438 4.218429 2.908853 1.748696 21 H 3.484617 3.843945 2.573974 1.748731 2.909639 22 H 3.489398 3.170299 2.630595 3.527258 4.335960 23 H 2.896044 4.091516 4.479253 4.336132 3.525765 11 12 13 14 15 11 H 0.000000 12 H 2.468842 0.000000 13 C 3.766893 3.956551 0.000000 14 O 4.623810 5.234042 1.393042 0.000000 15 C 4.286142 5.547954 2.263296 1.424486 0.000000 16 C 2.720110 3.492953 1.389215 2.264827 2.263089 17 H 5.195404 6.499801 3.065501 2.072177 1.098003 18 H 4.368719 5.837560 2.942725 2.073929 1.098656 19 O 3.186381 4.656404 2.265006 2.295993 1.424566 20 H 2.574228 3.845102 4.284946 4.672267 4.435255 21 H 4.217769 4.523041 3.896712 4.072609 4.435438 22 H 4.480518 4.092219 1.077300 2.081970 3.208893 23 H 2.631127 3.170319 2.212915 3.241914 3.209163 16 17 18 19 20 16 C 0.000000 17 H 3.065126 0.000000 18 H 2.942646 1.800049 0.000000 19 O 1.392792 2.072165 2.073894 0.000000 20 H 3.897700 5.475407 3.938046 4.072707 0.000000 21 H 4.284977 5.475681 3.938580 4.672275 2.283795 22 H 2.212565 3.850011 3.937789 3.241537 5.091758 23 H 1.077243 3.850450 3.937732 2.082013 4.447257 21 22 23 21 H 0.000000 22 H 4.447461 0.000000 23 H 5.090639 2.689076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109249 -0.705020 -0.726292 2 6 0 1.193024 -1.364480 0.079039 3 6 0 0.792458 -0.777788 1.417346 4 6 0 0.792790 0.780369 1.416071 5 6 0 1.194983 1.364574 0.077282 6 6 0 2.109880 0.702737 -0.727362 7 1 0 2.648587 -1.246383 -1.501160 8 1 0 1.087318 -2.444718 -0.010364 9 1 0 -0.180748 -1.181730 1.717142 10 1 0 -0.180579 1.185257 1.714157 11 1 0 1.089823 2.444672 -0.014318 12 1 0 2.649723 1.242397 -1.503085 13 6 0 -0.758357 -0.695431 -0.970072 14 8 0 -1.816007 -1.147935 -0.184461 15 6 0 -2.404523 0.000653 0.418494 16 6 0 -0.758688 0.693783 -0.971603 17 1 0 -3.487818 0.000686 0.239376 18 1 0 -2.201093 0.001720 1.498151 19 8 0 -1.815711 1.148056 -0.186612 20 1 0 1.507889 1.143640 2.167238 21 1 0 1.508293 -1.140155 2.168221 22 1 0 -0.506850 -1.345905 -1.791170 23 1 0 -0.505701 1.343170 -1.793032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100574 1.0126825 0.9486162 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 650.5211298159 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= 1.05D-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\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 -0.000194 0.000124 Ang= 0.07 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) = -500.488668897 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028072 0.000006936 0.000003124 2 6 0.000025009 0.000018193 0.000008650 3 6 0.000005964 -0.000008370 0.000000279 4 6 0.000007534 0.000003191 0.000023605 5 6 -0.000047697 0.000000443 -0.000010602 6 6 0.000031327 -0.000015717 -0.000011109 7 1 -0.000001356 -0.000000166 -0.000002342 8 1 -0.000007816 0.000001587 -0.000010408 9 1 -0.000015206 -0.000006452 -0.000006593 10 1 -0.000004512 0.000004727 -0.000013239 11 1 0.000012280 0.000002143 0.000001897 12 1 0.000001173 -0.000001861 0.000000449 13 6 -0.000051386 -0.000025241 -0.000003621 14 8 -0.000002861 0.000050231 0.000020975 15 6 0.000044749 -0.000003822 -0.000039392 16 6 0.000055044 0.000033280 0.000031561 17 1 0.000001015 -0.000003938 -0.000003695 18 1 0.000011403 0.000000106 -0.000002300 19 8 -0.000024920 -0.000053624 0.000012655 20 1 -0.000004104 -0.000002354 0.000000020 21 1 -0.000002820 0.000000810 0.000002438 22 1 0.000010535 -0.000002572 0.000010120 23 1 -0.000015282 0.000002470 -0.000012473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055044 RMS 0.000019658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047153 RMS 0.000007082 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03923 0.00063 0.00119 0.00211 0.00368 Eigenvalues --- 0.00512 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02511 Eigenvalues --- 0.02901 0.03108 0.03312 0.03321 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11770 0.12150 0.12714 0.15479 0.16201 Eigenvalues --- 0.16906 0.18892 0.23009 0.23906 0.25518 Eigenvalues --- 0.26021 0.27565 0.28225 0.29802 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33981 0.35163 Eigenvalues --- 0.35184 0.36041 0.36146 0.38804 0.38925 Eigenvalues --- 0.40706 0.40974 0.43196 Eigenvectors required to have negative eigenvalues: R6 R15 D82 D80 D74 1 0.56884 0.56123 0.17326 -0.16994 -0.14984 D98 R20 D81 D77 D1 1 0.14672 -0.13147 0.11778 -0.11377 0.10682 RFO step: Lambda0=9.983296037D-09 Lambda=-3.28612951D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070127 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62047 -0.00001 0.00000 -0.00034 -0.00034 2.62013 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R4 2.86325 -0.00001 0.00000 -0.00022 -0.00022 2.86303 R5 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 4.37346 -0.00001 0.00000 0.00508 0.00508 4.37854 R7 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R8 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R9 2.07659 0.00000 0.00000 0.00004 0.00004 2.07663 R10 2.86305 0.00001 0.00000 0.00023 0.00023 2.86328 R11 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R12 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R13 2.62020 0.00002 0.00000 0.00029 0.00029 2.62049 R14 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R15 4.37787 -0.00001 0.00000 -0.00486 -0.00486 4.37301 R16 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R17 4.44399 -0.00001 0.00000 0.00058 0.00059 4.44458 R18 4.44383 0.00000 0.00000 0.00082 0.00082 4.44465 R19 2.63247 -0.00002 0.00000 -0.00058 -0.00058 2.63189 R20 2.62524 0.00000 0.00000 -0.00001 -0.00001 2.62523 R21 2.03580 0.00000 0.00000 -0.00013 -0.00013 2.03567 R22 2.69189 -0.00005 0.00000 0.00005 0.00005 2.69193 R23 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R24 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 R25 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69174 R26 2.63200 -0.00001 0.00000 0.00051 0.00051 2.63251 R27 2.03569 0.00001 0.00000 0.00012 0.00012 2.03582 A1 2.06724 0.00001 0.00000 0.00037 0.00037 2.06761 A2 2.09946 0.00000 0.00000 -0.00016 -0.00016 2.09930 A3 2.09056 0.00000 0.00000 -0.00006 -0.00006 2.09051 A4 2.09844 0.00001 0.00000 0.00058 0.00058 2.09902 A5 2.08078 0.00000 0.00000 0.00017 0.00017 2.08094 A6 1.72780 0.00000 0.00000 -0.00104 -0.00104 1.72676 A7 2.01631 0.00000 0.00000 0.00027 0.00027 2.01657 A8 1.63639 0.00000 0.00000 -0.00110 -0.00110 1.63529 A9 1.73928 -0.00001 0.00000 -0.00013 -0.00013 1.73916 A10 1.96756 0.00000 0.00000 -0.00007 -0.00007 1.96748 A11 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A12 1.87931 0.00000 0.00000 0.00020 0.00020 1.87951 A13 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A14 1.90729 0.00000 0.00000 -0.00004 -0.00004 1.90725 A15 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A16 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A17 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A18 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A19 1.91111 -0.00001 0.00000 -0.00001 -0.00001 1.91110 A20 1.87949 0.00000 0.00000 -0.00017 -0.00017 1.87932 A21 1.84419 0.00000 0.00000 0.00012 0.00012 1.84432 A22 2.09892 0.00000 0.00000 -0.00047 -0.00047 2.09844 A23 2.01652 0.00000 0.00000 -0.00022 -0.00022 2.01630 A24 1.63540 0.00000 0.00000 0.00106 0.00106 1.63646 A25 2.08094 0.00000 0.00000 -0.00021 -0.00021 2.08072 A26 1.72692 0.00000 0.00000 0.00096 0.00096 1.72789 A27 1.73925 0.00000 0.00000 0.00002 0.00002 1.73927 A28 2.06757 -0.00001 0.00000 -0.00037 -0.00037 2.06720 A29 2.09051 0.00000 0.00000 0.00006 0.00006 2.09057 A30 2.09931 0.00001 0.00000 0.00016 0.00016 2.09948 A31 2.15574 -0.00001 0.00000 0.00035 0.00035 2.15609 A32 2.15603 -0.00001 0.00000 -0.00022 -0.00022 2.15581 A33 1.86567 0.00001 0.00000 -0.00030 -0.00030 1.86537 A34 1.86480 0.00000 0.00000 -0.00113 -0.00113 1.86367 A35 1.54490 -0.00001 0.00000 -0.00174 -0.00174 1.54316 A36 1.90210 0.00000 0.00000 0.00053 0.00053 1.90262 A37 1.99430 0.00000 0.00000 0.00055 0.00055 1.99485 A38 2.21807 0.00000 0.00000 0.00092 0.00091 2.21899 A39 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A40 1.91621 0.00000 0.00000 -0.00013 -0.00013 1.91608 A41 1.91797 0.00000 0.00000 -0.00019 -0.00019 1.91779 A42 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A43 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A44 1.91609 0.00000 0.00000 0.00014 0.00014 1.91623 A45 1.91782 0.00000 0.00000 0.00016 0.00016 1.91798 A46 1.86382 0.00000 0.00000 0.00111 0.00111 1.86493 A47 1.86543 0.00001 0.00000 0.00028 0.00028 1.86571 A48 1.54344 0.00000 0.00000 0.00160 0.00160 1.54504 A49 1.90257 -0.00002 0.00000 -0.00057 -0.00057 1.90199 A50 2.21881 0.00000 0.00000 -0.00077 -0.00077 2.21804 A51 1.99477 0.00001 0.00000 -0.00053 -0.00053 1.99423 A52 1.05475 0.00001 0.00000 -0.00016 -0.00016 1.05459 A53 1.82358 0.00000 0.00000 -0.00043 -0.00043 1.82315 A54 1.82332 0.00000 0.00000 0.00004 0.00004 1.82336 A55 1.86542 0.00001 0.00000 0.00014 0.00014 1.86556 D1 -0.60177 0.00000 0.00000 0.00162 0.00162 -0.60015 D2 2.99671 0.00000 0.00000 -0.00093 -0.00093 2.99578 D3 1.13890 0.00001 0.00000 -0.00017 -0.00017 1.13873 D4 2.78294 0.00000 0.00000 0.00094 0.00094 2.78388 D5 0.09823 0.00000 0.00000 -0.00161 -0.00161 0.09662 D6 -1.75957 0.00000 0.00000 -0.00086 -0.00086 -1.76043 D7 0.00059 -0.00001 0.00000 -0.00138 -0.00138 -0.00079 D8 -2.89974 0.00000 0.00000 -0.00069 -0.00069 -2.90044 D9 2.90034 0.00000 0.00000 -0.00071 -0.00071 2.89963 D10 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 0.57033 0.00000 0.00000 -0.00218 -0.00218 0.56816 D12 2.75121 0.00000 0.00000 -0.00218 -0.00218 2.74903 D13 -1.53478 0.00000 0.00000 -0.00222 -0.00222 -1.53700 D14 -3.01207 0.00000 0.00000 0.00026 0.00026 -3.01181 D15 -0.83119 0.00000 0.00000 0.00025 0.00025 -0.83094 D16 1.16600 0.00000 0.00000 0.00021 0.00021 1.16621 D17 -1.22192 0.00000 0.00000 -0.00040 -0.00040 -1.22231 D18 0.95896 0.00000 0.00000 -0.00040 -0.00040 0.95856 D19 2.95615 0.00000 0.00000 -0.00044 -0.00044 2.95571 D20 -3.02099 0.00000 0.00000 0.00028 0.00028 -3.02070 D21 -0.98662 0.00000 0.00000 0.00019 0.00019 -0.98643 D22 1.25601 0.00000 0.00000 0.00029 0.00029 1.25631 D23 -0.90185 0.00001 0.00000 0.00045 0.00045 -0.90140 D24 1.13252 0.00001 0.00000 0.00035 0.00035 1.13287 D25 -2.90804 0.00001 0.00000 0.00046 0.00046 -2.90758 D26 1.13484 0.00001 0.00000 0.00045 0.00045 1.13530 D27 -3.11397 0.00000 0.00000 0.00036 0.00036 -3.11361 D28 -0.87135 0.00000 0.00000 0.00047 0.00047 -0.87088 D29 -0.00104 0.00000 0.00000 0.00225 0.00225 0.00121 D30 2.15906 -0.00001 0.00000 0.00226 0.00226 2.16132 D31 -2.09023 0.00000 0.00000 0.00241 0.00241 -2.08782 D32 -2.16119 0.00001 0.00000 0.00228 0.00228 -2.15891 D33 -0.00108 0.00000 0.00000 0.00229 0.00229 0.00120 D34 2.03281 0.00000 0.00000 0.00244 0.00244 2.03525 D35 2.08798 0.00000 0.00000 0.00243 0.00243 2.09041 D36 -2.03510 0.00000 0.00000 0.00244 0.00244 -2.03266 D37 -0.00121 0.00000 0.00000 0.00259 0.00259 0.00138 D38 -1.76988 0.00000 0.00000 -0.00164 -0.00164 -1.77151 D39 0.42179 0.00000 0.00000 -0.00171 -0.00171 0.42008 D40 2.49371 0.00000 0.00000 -0.00181 -0.00181 2.49190 D41 -0.56840 0.00000 0.00000 -0.00204 -0.00204 -0.57044 D42 3.01195 0.00000 0.00000 0.00017 0.00017 3.01212 D43 1.22231 0.00000 0.00000 -0.00035 -0.00035 1.22196 D44 -2.74927 0.00000 0.00000 -0.00204 -0.00204 -2.75130 D45 0.83109 0.00001 0.00000 0.00017 0.00017 0.83126 D46 -0.95856 0.00000 0.00000 -0.00035 -0.00035 -0.95891 D47 1.53677 0.00000 0.00000 -0.00208 -0.00208 1.53468 D48 -1.16607 0.00000 0.00000 0.00013 0.00013 -1.16594 D49 -2.95571 0.00000 0.00000 -0.00040 -0.00040 -2.95611 D50 -0.42015 0.00000 0.00000 -0.00179 -0.00179 -0.42193 D51 1.77145 0.00000 0.00000 -0.00174 -0.00174 1.76971 D52 -2.49199 0.00000 0.00000 -0.00188 -0.00188 -2.49387 D53 0.60040 0.00000 0.00000 0.00148 0.00148 0.60189 D54 -2.78370 0.00000 0.00000 0.00078 0.00078 -2.78292 D55 -2.99594 0.00000 0.00000 -0.00081 -0.00081 -2.99675 D56 -0.09686 0.00000 0.00000 -0.00152 -0.00152 -0.09838 D57 -1.13868 0.00000 0.00000 -0.00025 -0.00025 -1.13893 D58 1.76040 0.00000 0.00000 -0.00095 -0.00095 1.75944 D59 -1.13285 0.00000 0.00000 0.00031 0.00031 -1.13254 D60 0.90147 -0.00001 0.00000 0.00033 0.00033 0.90180 D61 2.90766 0.00000 0.00000 0.00032 0.00032 2.90798 D62 0.98640 0.00000 0.00000 0.00023 0.00023 0.98663 D63 3.02071 -0.00001 0.00000 0.00025 0.00025 3.02097 D64 -1.25628 0.00000 0.00000 0.00024 0.00024 -1.25604 D65 3.11365 0.00000 0.00000 0.00030 0.00030 3.11395 D66 -1.13522 -0.00001 0.00000 0.00032 0.00032 -1.13490 D67 0.87097 0.00000 0.00000 0.00031 0.00031 0.87128 D68 -0.45540 0.00000 0.00000 0.00076 0.00076 -0.45464 D69 1.26611 0.00000 0.00000 0.00100 0.00101 1.26712 D70 0.45467 0.00000 0.00000 0.00079 0.00079 0.45547 D71 -1.26727 0.00000 0.00000 0.00134 0.00134 -1.26593 D72 1.91059 0.00000 0.00000 0.00010 0.00010 1.91069 D73 -0.09889 0.00001 0.00000 0.00132 0.00132 -0.09758 D74 -2.69437 0.00000 0.00000 -0.00185 -0.00185 -2.69622 D75 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D76 -2.00943 -0.00001 0.00000 -0.00073 -0.00073 -2.01016 D77 1.76465 0.00000 0.00000 0.00261 0.00261 1.76725 D78 2.01010 0.00000 0.00000 -0.00078 -0.00078 2.00932 D79 0.00061 -0.00001 0.00000 -0.00140 -0.00140 -0.00079 D80 -2.50850 0.00001 0.00000 0.00193 0.00193 -2.50657 D81 -1.76695 0.00001 0.00000 0.00274 0.00274 -1.76421 D82 2.50674 0.00000 0.00000 0.00211 0.00212 2.50886 D83 -0.00237 0.00001 0.00000 0.00545 0.00545 0.00308 D84 2.24022 0.00000 0.00000 -0.00063 -0.00063 2.23959 D85 -1.92783 -0.00001 0.00000 -0.00085 -0.00085 -1.92868 D86 0.15774 0.00000 0.00000 -0.00074 -0.00074 0.15700 D87 0.48280 0.00000 0.00000 0.00018 0.00018 0.48298 D88 1.57597 0.00001 0.00000 -0.00005 -0.00005 1.57592 D89 2.59512 -0.00001 0.00000 -0.00011 -0.00011 2.59501 D90 -2.59490 0.00000 0.00000 -0.00034 -0.00034 -2.59525 D91 -1.57599 -0.00001 0.00000 0.00015 0.00015 -1.57584 D92 -0.48283 0.00000 0.00000 -0.00008 -0.00008 -0.48291 D93 -0.15736 0.00000 0.00000 -0.00012 -0.00012 -0.15748 D94 -2.23992 0.00000 0.00000 -0.00006 -0.00006 -2.23998 D95 1.92830 0.00000 0.00000 -0.00023 -0.00023 1.92807 D96 -1.91053 0.00000 0.00000 -0.00024 -0.00024 -1.91077 D97 0.09792 0.00000 0.00000 0.00092 0.00092 0.09884 D98 2.69606 -0.00001 0.00000 -0.00203 -0.00203 2.69402 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002855 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.593164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118651 -0.702898 -0.657637 2 6 0 1.177183 -1.364682 0.115732 3 6 0 0.729792 -0.780394 1.440051 4 6 0 0.729483 0.777780 1.441209 5 6 0 1.175067 1.364359 0.117140 6 6 0 2.118050 0.704857 -0.656673 7 1 0 2.684356 -1.242624 -1.414663 8 1 0 1.075046 -2.444762 0.020571 9 1 0 -0.253159 -1.185236 1.704957 10 1 0 -0.253289 1.181790 1.707895 11 1 0 1.072535 2.444603 0.024164 12 1 0 2.683281 1.246154 -1.412905 13 6 0 -0.740120 -0.693690 -0.998865 14 8 0 -1.823038 -1.147839 -0.250031 15 6 0 -2.432013 -0.000406 0.334584 16 6 0 -0.739567 0.695522 -0.997256 17 1 0 -3.508579 -0.000364 0.118620 18 1 0 -2.265539 -0.001514 1.420548 19 8 0 -1.823206 1.148077 -0.247891 20 1 0 1.419544 1.140172 2.215817 21 1 0 1.418955 -1.143630 2.215100 22 1 0 -0.459306 -1.343235 -1.811062 23 1 0 -0.460519 1.345957 -1.809448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386514 0.000000 3 C 2.516988 1.515048 0.000000 4 C 2.920163 2.558802 1.558174 0.000000 5 C 2.400871 2.729042 2.558970 1.515182 0.000000 6 C 1.407756 2.401007 2.920527 2.516852 1.386703 7 H 1.088308 2.151413 3.490468 4.007439 3.379458 8 H 2.140834 1.089064 2.214553 3.538701 3.811658 9 H 3.382304 2.145627 1.095566 2.211013 3.325872 10 H 3.843683 3.326523 2.210963 1.095530 2.145701 11 H 3.386145 3.811823 3.538759 2.214498 1.089076 12 H 2.165189 3.379576 4.007789 3.490368 2.151678 13 C 2.879079 2.317026 2.848942 3.206075 3.024727 14 O 3.987609 3.030203 3.083559 3.617135 3.928688 15 C 4.710260 3.864640 3.439106 3.438786 3.862758 16 C 3.200052 3.026072 3.205902 2.847979 2.314098 17 H 5.723797 4.880342 4.507595 4.507318 4.878423 18 H 4.902236 3.925953 3.095003 3.094816 3.924571 19 O 4.374041 3.930460 3.617450 3.083245 3.028146 20 H 3.484595 3.277712 2.183150 1.098877 2.124729 21 H 2.989387 2.124774 1.098903 2.183139 3.278860 22 H 2.895908 2.528061 3.507204 4.060689 3.704080 23 H 3.489498 3.706205 4.061706 3.507948 2.527296 6 7 8 9 10 6 C 0.000000 7 H 2.165164 0.000000 8 H 3.386240 2.468787 0.000000 9 H 3.843485 4.285361 2.487507 0.000000 10 H 3.382587 4.925233 4.214668 2.367028 0.000000 11 H 2.140877 4.273621 4.889368 4.214055 2.487460 12 H 1.088290 2.488780 4.273656 4.924977 4.285671 13 C 3.200338 3.493029 2.720355 2.790950 3.328810 14 O 4.373787 4.656388 3.186554 2.507568 3.424144 15 C 4.709890 5.547991 4.286368 2.833575 2.833798 16 C 2.877857 3.956500 3.766985 3.328031 2.791194 17 H 5.723405 6.499739 5.195605 3.810268 3.810537 18 H 4.902006 5.837828 4.369085 2.351969 2.352005 19 O 3.987109 5.234016 4.623898 3.423888 2.508161 20 H 2.988078 4.523036 4.217765 2.909714 1.748740 21 H 3.486075 3.845285 2.574330 1.748697 2.908821 22 H 3.488561 3.170152 2.631061 3.525599 4.336041 23 H 2.896363 4.092291 4.480679 4.336009 3.527265 11 12 13 14 15 11 H 0.000000 12 H 2.468998 0.000000 13 C 3.765792 3.956526 0.000000 14 O 4.622247 5.233583 1.392736 0.000000 15 C 4.284425 5.547420 2.263014 1.424510 0.000000 16 C 2.717775 3.491683 1.389212 2.265001 2.263291 17 H 5.193592 6.499116 3.064937 2.072113 1.098014 18 H 4.367622 5.837461 2.942714 2.073814 1.098650 19 O 3.184386 4.655674 2.264760 2.295917 1.424408 20 H 2.573965 3.843941 4.285018 4.672231 4.435589 21 H 4.218486 4.524600 3.897900 4.072764 4.435455 22 H 4.479098 4.091371 1.077233 2.082009 3.209137 23 H 2.630478 3.170282 2.212551 3.241490 3.208794 16 17 18 19 20 16 C 0.000000 17 H 3.065430 0.000000 18 H 2.942826 1.800046 0.000000 19 O 1.393063 2.072132 2.073863 0.000000 20 H 3.896577 5.475898 3.939003 4.072512 0.000000 21 H 4.284965 5.475662 3.938431 4.672243 2.283803 22 H 2.212997 3.850330 3.937765 3.241968 5.090496 23 H 1.077307 3.849766 3.937848 2.081954 4.447443 21 22 23 21 H 0.000000 22 H 4.447211 0.000000 23 H 5.091901 2.689193 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109920 -0.702511 -0.727523 2 6 0 1.195258 -1.364578 0.077140 3 6 0 0.792896 -0.780625 1.415973 4 6 0 0.792438 0.777548 1.417476 5 6 0 1.192862 1.364462 0.079205 6 6 0 2.109181 0.705244 -0.726237 7 1 0 2.649731 -1.242005 -1.503386 8 1 0 1.090088 -2.444651 -0.014741 9 1 0 -0.180473 -1.185649 1.713924 10 1 0 -0.180789 1.181377 1.717373 11 1 0 1.087111 2.444714 -0.010014 12 1 0 2.648417 1.246773 -1.501058 13 6 0 -0.758768 -0.693596 -0.971753 14 8 0 -1.815653 -1.148041 -0.186778 15 6 0 -2.404623 -0.000809 0.418369 16 6 0 -0.758328 0.695615 -0.969865 17 1 0 -3.487884 -0.000859 0.238982 18 1 0 -2.201472 -0.002124 1.498073 19 8 0 -1.816026 1.147874 -0.184140 20 1 0 1.508289 1.139865 2.168352 21 1 0 1.507951 -1.143937 2.167164 22 1 0 -0.505538 -1.342934 -1.793133 23 1 0 -0.507020 1.346258 -1.790901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100811 1.0126645 0.9486041 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 650.5219323948 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= 1.05D-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\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000975 -0.000003 -0.000228 Ang= -0.11 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) = -500.488668852 A.U. after 8 cycles NFock= 8 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 0.000043563 0.000012064 -0.000011507 2 6 -0.000057493 -0.000012791 -0.000011963 3 6 0.000003302 0.000002968 0.000024290 4 6 0.000000726 0.000004650 -0.000008342 5 6 0.000040963 -0.000014136 0.000012554 6 6 -0.000037971 0.000000964 0.000009264 7 1 0.000001394 0.000001885 0.000001384 8 1 0.000016372 -0.000002941 0.000007596 9 1 0.000001538 -0.000001023 -0.000016993 10 1 -0.000012501 0.000003031 -0.000005659 11 1 -0.000011256 -0.000002214 -0.000008653 12 1 -0.000002057 0.000000854 -0.000002439 13 6 0.000076449 -0.000018510 0.000028014 14 8 -0.000019272 0.000015754 -0.000002252 15 6 0.000011427 0.000005065 -0.000007428 16 6 -0.000068572 0.000007816 -0.000020109 17 1 0.000000016 0.000005403 -0.000000549 18 1 0.000008966 0.000000185 0.000005078 19 8 0.000011023 -0.000010342 0.000009339 20 1 -0.000000715 0.000000106 0.000002231 21 1 -0.000003679 0.000001821 -0.000000139 22 1 -0.000018345 -0.000000272 -0.000016999 23 1 0.000016122 -0.000000337 0.000013285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076449 RMS 0.000019267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029025 RMS 0.000005360 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00079 0.00120 0.00218 0.00466 Eigenvalues --- 0.00516 0.01369 0.01409 0.01470 0.01492 Eigenvalues --- 0.01791 0.01985 0.02298 0.02351 0.02522 Eigenvalues --- 0.02900 0.03113 0.03311 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05459 0.06147 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11185 Eigenvalues --- 0.11770 0.12152 0.12716 0.15482 0.16205 Eigenvalues --- 0.16907 0.18907 0.23039 0.23909 0.25523 Eigenvalues --- 0.26021 0.27570 0.28226 0.29802 0.30384 Eigenvalues --- 0.30980 0.32065 0.33293 0.33990 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38806 0.38925 Eigenvalues --- 0.40717 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R15 R6 D82 D80 D74 1 0.56536 0.56470 0.17161 -0.17108 -0.14985 D98 R20 D81 D77 D1 1 0.14949 -0.13129 0.11594 -0.11506 0.10623 RFO step: Lambda0=1.920778880D-09 Lambda=-2.92955634D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059907 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R5 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R6 4.37854 -0.00001 0.00000 -0.00287 -0.00287 4.37568 R7 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R8 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R9 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R10 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R11 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R12 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R13 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R14 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R15 4.37301 0.00000 0.00000 0.00307 0.00307 4.37608 R16 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R17 4.44458 0.00000 0.00000 -0.00332 -0.00332 4.44126 R18 4.44465 -0.00001 0.00000 -0.00385 -0.00385 4.44079 R19 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R20 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R21 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R22 2.69193 0.00000 0.00000 -0.00016 -0.00016 2.69178 R23 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07491 R24 2.07615 0.00000 0.00000 0.00004 0.00004 2.07618 R25 2.69174 -0.00001 0.00000 0.00006 0.00006 2.69180 R26 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63219 R27 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 A1 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A2 2.09930 0.00001 0.00000 0.00010 0.00010 2.09939 A3 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A4 2.09902 0.00000 0.00000 -0.00028 -0.00029 2.09873 A5 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A6 1.72676 0.00000 0.00000 0.00062 0.00063 1.72739 A7 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A8 1.63529 0.00000 0.00000 0.00056 0.00056 1.63585 A9 1.73916 0.00001 0.00000 0.00005 0.00005 1.73921 A10 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A11 1.91112 0.00000 0.00000 -0.00009 -0.00009 1.91103 A12 1.87951 0.00000 0.00000 -0.00008 -0.00008 1.87943 A13 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A14 1.90725 0.00000 0.00000 0.00002 0.00002 1.90728 A15 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A16 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A17 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A18 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A19 1.91110 0.00000 0.00000 -0.00014 -0.00014 1.91096 A20 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A21 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A22 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A23 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A24 1.63646 0.00000 0.00000 -0.00080 -0.00080 1.63566 A25 2.08072 0.00000 0.00000 0.00008 0.00008 2.08081 A26 1.72789 0.00000 0.00000 -0.00056 -0.00056 1.72733 A27 1.73927 -0.00001 0.00000 0.00005 0.00005 1.73932 A28 2.06720 0.00001 0.00000 0.00022 0.00022 2.06742 A29 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A30 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A31 2.15609 0.00000 0.00000 -0.00052 -0.00052 2.15558 A32 2.15581 0.00000 0.00000 0.00001 0.00001 2.15582 A33 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A34 1.86367 0.00001 0.00000 0.00065 0.00065 1.86432 A35 1.54316 0.00001 0.00000 0.00103 0.00103 1.54419 A36 1.90262 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A37 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A38 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A39 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A40 1.91608 0.00000 0.00000 0.00008 0.00008 1.91615 A41 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A42 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A43 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A44 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A45 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A46 1.86493 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A47 1.86571 0.00000 0.00000 -0.00015 -0.00015 1.86556 A48 1.54504 0.00000 0.00000 -0.00089 -0.00089 1.54415 A49 1.90199 0.00001 0.00000 0.00027 0.00027 1.90227 A50 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A51 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A52 1.05459 0.00000 0.00000 0.00097 0.00097 1.05556 A53 1.82315 0.00000 0.00000 0.00087 0.00086 1.82401 A54 1.82336 0.00000 0.00000 0.00049 0.00049 1.82386 A55 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 D1 -0.60015 0.00000 0.00000 -0.00083 -0.00083 -0.60098 D2 2.99578 0.00000 0.00000 0.00057 0.00057 2.99635 D3 1.13873 -0.00001 0.00000 0.00015 0.00015 1.13888 D4 2.78388 0.00000 0.00000 -0.00047 -0.00047 2.78341 D5 0.09662 0.00001 0.00000 0.00093 0.00093 0.09755 D6 -1.76043 0.00000 0.00000 0.00052 0.00052 -1.75991 D7 -0.00079 0.00001 0.00000 0.00077 0.00077 -0.00002 D8 -2.90044 0.00000 0.00000 0.00034 0.00034 -2.90010 D9 2.89963 0.00000 0.00000 0.00041 0.00041 2.90004 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D11 0.56816 0.00000 0.00000 0.00127 0.00127 0.56942 D12 2.74903 0.00000 0.00000 0.00123 0.00123 2.75027 D13 -1.53700 0.00000 0.00000 0.00127 0.00127 -1.53574 D14 -3.01181 -0.00001 0.00000 -0.00007 -0.00007 -3.01188 D15 -0.83094 -0.00001 0.00000 -0.00010 -0.00010 -0.83104 D16 1.16621 -0.00001 0.00000 -0.00007 -0.00007 1.16615 D17 -1.22231 0.00000 0.00000 0.00024 0.00024 -1.22207 D18 0.95856 0.00000 0.00000 0.00021 0.00021 0.95877 D19 2.95571 0.00000 0.00000 0.00024 0.00024 2.95596 D20 -3.02070 0.00001 0.00000 -0.00011 -0.00011 -3.02082 D21 -0.98643 0.00000 0.00000 -0.00011 -0.00011 -0.98654 D22 1.25631 0.00000 0.00000 -0.00011 -0.00011 1.25619 D23 -0.90140 0.00000 0.00000 -0.00017 -0.00017 -0.90158 D24 1.13287 -0.00001 0.00000 -0.00017 -0.00017 1.13270 D25 -2.90758 0.00000 0.00000 -0.00017 -0.00017 -2.90775 D26 1.13530 0.00001 0.00000 -0.00019 -0.00019 1.13510 D27 -3.11361 0.00000 0.00000 -0.00019 -0.00019 -3.11381 D28 -0.87088 0.00000 0.00000 -0.00019 -0.00019 -0.87107 D29 0.00121 0.00000 0.00000 -0.00148 -0.00148 -0.00027 D30 2.16132 0.00000 0.00000 -0.00165 -0.00165 2.15967 D31 -2.08782 0.00000 0.00000 -0.00168 -0.00168 -2.08950 D32 -2.15891 0.00000 0.00000 -0.00140 -0.00140 -2.16031 D33 0.00120 0.00000 0.00000 -0.00157 -0.00157 -0.00037 D34 2.03525 0.00000 0.00000 -0.00160 -0.00160 2.03364 D35 2.09041 0.00000 0.00000 -0.00154 -0.00154 2.08887 D36 -2.03266 0.00000 0.00000 -0.00171 -0.00171 -2.03438 D37 0.00138 0.00000 0.00000 -0.00174 -0.00174 -0.00036 D38 -1.77151 0.00000 0.00000 0.00041 0.00041 -1.77111 D39 0.42008 0.00000 0.00000 0.00040 0.00040 0.42048 D40 2.49190 0.00000 0.00000 0.00049 0.00049 2.49239 D41 -0.57044 0.00000 0.00000 0.00144 0.00144 -0.56900 D42 3.01212 -0.00001 0.00000 0.00005 0.00005 3.01217 D43 1.22196 0.00000 0.00000 0.00037 0.00037 1.22232 D44 -2.75130 0.00000 0.00000 0.00151 0.00151 -2.74979 D45 0.83126 -0.00001 0.00000 0.00011 0.00011 0.83137 D46 -0.95891 0.00000 0.00000 0.00043 0.00043 -0.95848 D47 1.53468 0.00000 0.00000 0.00153 0.00153 1.53622 D48 -1.16594 0.00000 0.00000 0.00014 0.00014 -1.16580 D49 -2.95611 0.00000 0.00000 0.00046 0.00046 -2.95565 D50 -0.42193 0.00000 0.00000 0.00192 0.00192 -0.42001 D51 1.76971 0.00000 0.00000 0.00181 0.00180 1.77151 D52 -2.49387 0.00000 0.00000 0.00193 0.00193 -2.49193 D53 0.60189 0.00000 0.00000 -0.00101 -0.00101 0.60087 D54 -2.78292 0.00000 0.00000 -0.00057 -0.00057 -2.78350 D55 -2.99675 0.00000 0.00000 0.00045 0.00045 -2.99630 D56 -0.09838 0.00001 0.00000 0.00089 0.00089 -0.09749 D57 -1.13893 -0.00001 0.00000 0.00019 0.00019 -1.13874 D58 1.75944 0.00000 0.00000 0.00063 0.00063 1.76007 D59 -1.13254 -0.00001 0.00000 -0.00026 -0.00026 -1.13280 D60 0.90180 0.00000 0.00000 -0.00034 -0.00034 0.90146 D61 2.90798 0.00000 0.00000 -0.00034 -0.00034 2.90764 D62 0.98663 0.00000 0.00000 -0.00016 -0.00016 0.98647 D63 3.02097 0.00000 0.00000 -0.00024 -0.00024 3.02073 D64 -1.25604 0.00000 0.00000 -0.00024 -0.00024 -1.25628 D65 3.11395 0.00000 0.00000 -0.00022 -0.00022 3.11373 D66 -1.13490 0.00000 0.00000 -0.00030 -0.00030 -1.13520 D67 0.87128 0.00000 0.00000 -0.00030 -0.00030 0.87098 D68 -0.45464 0.00000 0.00000 0.00019 0.00019 -0.45446 D69 1.26712 0.00000 0.00000 0.00046 0.00047 1.26758 D70 0.45547 0.00000 0.00000 -0.00121 -0.00121 0.45426 D71 -1.26593 0.00000 0.00000 -0.00212 -0.00212 -1.26805 D72 1.91069 0.00000 0.00000 -0.00065 -0.00065 1.91004 D73 -0.09758 -0.00001 0.00000 -0.00131 -0.00131 -0.09889 D74 -2.69622 0.00001 0.00000 0.00049 0.00049 -2.69573 D75 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D76 -2.01016 0.00001 0.00000 0.00045 0.00045 -2.00971 D77 1.76725 -0.00001 0.00000 -0.00144 -0.00144 1.76582 D78 2.00932 0.00001 0.00000 0.00040 0.00040 2.00972 D79 -0.00079 0.00001 0.00000 0.00078 0.00078 -0.00001 D80 -2.50657 0.00000 0.00000 -0.00110 -0.00110 -2.50767 D81 -1.76421 -0.00001 0.00000 -0.00163 -0.00163 -1.76585 D82 2.50886 -0.00001 0.00000 -0.00125 -0.00125 2.50761 D83 0.00308 -0.00002 0.00000 -0.00313 -0.00313 -0.00005 D84 2.23959 0.00000 0.00000 0.00127 0.00127 2.24086 D85 -1.92868 0.00000 0.00000 0.00142 0.00142 -1.92726 D86 0.15700 0.00000 0.00000 0.00134 0.00134 0.15834 D87 0.48298 0.00000 0.00000 -0.00067 -0.00067 0.48231 D88 1.57592 0.00001 0.00000 0.00055 0.00055 1.57647 D89 2.59501 0.00000 0.00000 -0.00049 -0.00049 2.59452 D90 -2.59525 0.00001 0.00000 0.00073 0.00073 -2.59451 D91 -1.57584 0.00000 0.00000 -0.00063 -0.00063 -1.57646 D92 -0.48291 0.00000 0.00000 0.00060 0.00060 -0.48231 D93 -0.15748 0.00000 0.00000 -0.00086 -0.00086 -0.15834 D94 -2.23998 0.00000 0.00000 -0.00089 -0.00089 -2.24087 D95 1.92807 0.00000 0.00000 -0.00082 -0.00082 1.92725 D96 -1.91077 0.00000 0.00000 0.00077 0.00077 -1.91000 D97 0.09884 -0.00001 0.00000 0.00006 0.00006 0.09890 D98 2.69402 0.00000 0.00000 0.00176 0.00176 2.69579 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003206 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-1.455159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118481 -0.702977 -0.657652 2 6 0 1.176248 -1.364397 0.115254 3 6 0 0.729482 -0.780127 1.439877 4 6 0 0.729074 0.778050 1.441134 5 6 0 1.175896 1.364659 0.117568 6 6 0 2.118305 0.704777 -0.656447 7 1 0 2.684133 -1.242770 -1.414657 8 1 0 1.074117 -2.444501 0.020300 9 1 0 -0.253314 -1.185042 1.705174 10 1 0 -0.254021 1.182039 1.706721 11 1 0 1.073496 2.444895 0.024404 12 1 0 2.683847 1.246008 -1.412506 13 6 0 -0.739696 -0.693954 -0.998858 14 8 0 -1.822935 -1.148120 -0.250195 15 6 0 -2.431468 -0.000817 0.334933 16 6 0 -0.739991 0.695266 -0.997718 17 1 0 -3.508238 -0.000873 0.120078 18 1 0 -2.263842 -0.001673 1.420739 19 8 0 -1.823432 1.147719 -0.248316 20 1 0 1.418211 1.140431 2.216583 21 1 0 1.419095 -1.143387 2.214493 22 1 0 -0.459653 -1.343216 -1.811598 23 1 0 -0.460188 1.346010 -1.809355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.516922 1.515123 0.000000 4 C 2.920410 2.558906 1.558178 0.000000 5 C 2.400948 2.729056 2.558885 1.515120 0.000000 6 C 1.407755 2.400932 2.920332 2.516978 1.386606 7 H 1.088299 2.151542 3.490424 4.007681 3.379523 8 H 2.140846 1.089070 2.214523 3.538737 3.811761 9 H 3.382417 2.145615 1.095548 2.211003 3.326275 10 H 3.843477 3.326075 2.211014 1.095546 2.145559 11 H 3.386191 3.811760 3.538739 2.214525 1.089071 12 H 2.165176 3.379514 4.007599 3.490470 2.151539 13 C 2.878486 2.315509 2.848392 3.205877 3.025523 14 O 3.987347 3.029097 3.083276 3.617108 3.929668 15 C 4.709596 3.863059 3.437998 3.437927 3.863269 16 C 3.200249 3.025374 3.205933 2.848334 2.315723 17 H 5.723442 4.878897 4.506371 4.506298 4.879118 18 H 4.900643 3.923714 3.092952 3.092884 3.923890 19 O 4.373936 3.929503 3.617175 3.083210 3.029340 20 H 3.485650 3.278459 2.183155 1.098886 2.124820 21 H 2.988698 2.124765 1.098888 2.183148 3.278191 22 H 2.896252 2.527722 3.507591 4.061170 3.705305 23 H 3.489170 3.705179 4.061192 3.507507 2.527875 6 7 8 9 10 6 C 0.000000 7 H 2.165175 0.000000 8 H 3.386188 2.468888 0.000000 9 H 3.843598 4.285472 2.487390 0.000000 10 H 3.382348 4.924982 4.214233 2.367082 0.000000 11 H 2.140839 4.273631 4.889398 4.214481 2.487428 12 H 1.088299 2.488779 4.273643 4.925124 4.285410 13 C 3.200292 3.492376 2.719010 2.790972 3.327971 14 O 4.373973 4.656027 3.185385 2.507697 3.423544 15 C 4.709685 5.547331 4.284824 2.832721 2.832353 16 C 2.878613 3.956569 3.766362 3.328369 2.790539 17 H 5.723541 6.499475 5.194156 3.809110 3.808759 18 H 4.900713 5.836287 4.366991 2.350211 2.349966 19 O 3.987488 5.233826 4.622985 3.423912 2.507269 20 H 2.989018 4.524170 4.218270 2.909185 1.748728 21 H 3.485240 3.844597 2.574177 1.748740 2.909426 22 H 3.489200 3.170337 2.630804 3.526369 4.335639 23 H 2.896378 4.091983 4.479923 4.336005 3.525930 11 12 13 14 15 11 H 0.000000 12 H 2.468860 0.000000 13 C 3.766578 3.956666 0.000000 14 O 4.623253 5.233917 1.392899 0.000000 15 C 4.285173 5.547482 2.263080 1.424427 0.000000 16 C 2.719314 3.492567 1.389221 2.264869 2.263092 17 H 5.194538 6.499649 3.065486 2.072082 1.097997 18 H 4.367296 5.836404 2.942231 2.073828 1.098669 19 O 3.185786 4.656239 2.264853 2.295840 1.424437 20 H 2.574122 3.844902 4.284927 4.671989 4.434307 21 H 4.218020 4.523708 3.897178 4.072525 4.434529 22 H 4.480092 4.092059 1.077270 2.081965 3.209001 23 H 2.631047 3.170559 2.212801 3.241719 3.209028 16 17 18 19 20 16 C 0.000000 17 H 3.065497 0.000000 18 H 2.942241 1.800067 0.000000 19 O 1.392898 2.072088 2.073838 0.000000 20 H 3.897145 5.474286 3.936405 4.072349 0.000000 21 H 4.284927 5.474534 3.936697 4.672106 2.283820 22 H 2.212780 3.850601 3.937365 3.241682 5.091279 23 H 1.077271 3.850639 3.937376 2.081970 4.447339 21 22 23 21 H 0.000000 22 H 4.447362 0.000000 23 H 5.091184 2.689227 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109575 -0.704030 -0.726604 2 6 0 1.193908 -1.364520 0.078362 3 6 0 0.792327 -0.778915 1.416792 4 6 0 0.792256 0.779263 1.416597 5 6 0 1.194149 1.364537 0.078119 6 6 0 2.109705 0.703725 -0.726718 7 1 0 2.649187 -1.244655 -1.501806 8 1 0 1.088418 -2.444690 -0.012065 9 1 0 -0.181006 -1.183365 1.715572 10 1 0 -0.181214 1.183717 1.714915 11 1 0 1.088860 2.444708 -0.012544 12 1 0 2.649444 1.244124 -1.501989 13 6 0 -0.758510 -0.694696 -0.970916 14 8 0 -1.815882 -1.147923 -0.185603 15 6 0 -2.404052 0.000061 0.418700 16 6 0 -0.758503 0.694525 -0.971074 17 1 0 -3.487475 0.000041 0.240401 18 1 0 -2.199784 0.000182 1.498213 19 8 0 -1.815882 1.147917 -0.185868 20 1 0 1.507304 1.142216 2.167943 21 1 0 1.507686 -1.141603 2.167973 22 1 0 -0.506248 -1.344778 -1.792055 23 1 0 -0.506199 1.344450 -1.792326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100590 1.0127513 0.9486920 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 650.5347310005 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= 1.05D-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\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000589 0.000031 0.000136 Ang= 0.07 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) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004150 0.000000583 -0.000001750 2 6 -0.000004744 -0.000000516 0.000000958 3 6 0.000000475 0.000000005 0.000004021 4 6 -0.000000309 0.000001208 -0.000001323 5 6 0.000003127 -0.000004044 -0.000001526 6 6 -0.000004065 0.000001871 0.000005059 7 1 -0.000000549 0.000000338 -0.000000239 8 1 0.000001459 -0.000000164 -0.000001244 9 1 0.000000840 -0.000000970 -0.000002297 10 1 -0.000000210 0.000000824 0.000002584 11 1 -0.000001411 -0.000000333 -0.000001634 12 1 -0.000000760 -0.000000056 -0.000000677 13 6 0.000008822 -0.000002984 0.000000884 14 8 -0.000002186 -0.000002603 -0.000002273 15 6 -0.000003284 0.000001413 0.000000363 16 6 -0.000002466 0.000001531 -0.000002339 17 1 0.000000333 0.000000607 -0.000000188 18 1 -0.000000274 0.000000548 -0.000001462 19 8 -0.000000830 0.000003964 0.000001925 20 1 0.000001374 0.000000484 -0.000000295 21 1 -0.000001472 -0.000000295 0.000001298 22 1 0.000000561 -0.000000713 -0.000000754 23 1 0.000001418 -0.000000698 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008822 RMS 0.000002178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004846 RMS 0.000000901 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00093 0.00100 0.00219 0.00473 Eigenvalues --- 0.00513 0.01369 0.01410 0.01473 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02523 Eigenvalues --- 0.02898 0.03113 0.03308 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08226 0.08330 0.08880 0.09351 0.11185 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16209 Eigenvalues --- 0.16907 0.18917 0.23064 0.23909 0.25523 Eigenvalues --- 0.26021 0.27573 0.28225 0.29802 0.30384 Eigenvalues --- 0.30980 0.32067 0.33297 0.33998 0.35164 Eigenvalues --- 0.35185 0.36042 0.36146 0.38806 0.38925 Eigenvalues --- 0.40720 0.40982 0.43196 Eigenvectors required to have negative eigenvalues: R15 R6 D82 D80 D74 1 0.56552 0.56474 0.17116 -0.17097 -0.14943 D98 R20 D81 D77 D53 1 0.14935 -0.13087 0.11602 -0.11591 -0.10668 RFO step: Lambda0=6.460661173D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010152 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 4.37568 0.00000 0.00000 0.00021 0.00021 4.37588 R7 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R8 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R11 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R14 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R15 4.37608 0.00000 0.00000 -0.00019 -0.00019 4.37590 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 4.44126 0.00000 0.00000 -0.00016 -0.00016 4.44110 R18 4.44079 0.00000 0.00000 0.00047 0.00047 4.44126 R19 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R23 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R27 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A7 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A8 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A9 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A10 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A11 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A12 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A13 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A14 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A15 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A16 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A17 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A18 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A19 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A20 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A21 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A22 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A23 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A24 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A25 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A26 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A27 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A28 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A29 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A30 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A31 2.15558 0.00000 0.00000 0.00015 0.00015 2.15572 A32 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A33 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A34 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A36 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 2.21851 0.00000 0.00000 0.00002 0.00002 2.21854 A39 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A40 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A41 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A42 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A43 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A44 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A45 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A46 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A47 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A48 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A49 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A50 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A51 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A52 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05552 A53 1.82401 0.00000 0.00000 -0.00006 -0.00006 1.82395 A54 1.82386 0.00000 0.00000 0.00011 0.00011 1.82396 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D2 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D3 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D4 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D5 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D6 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75994 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.90010 0.00000 0.00000 0.00006 0.00006 -2.90003 D9 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 0.56942 0.00000 0.00000 -0.00024 -0.00024 0.56918 D12 2.75027 0.00000 0.00000 -0.00026 -0.00026 2.75000 D13 -1.53574 0.00000 0.00000 -0.00027 -0.00027 -1.53601 D14 -3.01188 0.00000 0.00000 -0.00014 -0.00014 -3.01202 D15 -0.83104 0.00000 0.00000 -0.00017 -0.00017 -0.83121 D16 1.16615 0.00000 0.00000 -0.00018 -0.00018 1.16597 D17 -1.22207 0.00000 0.00000 -0.00014 -0.00014 -1.22221 D18 0.95877 0.00000 0.00000 -0.00017 -0.00017 0.95861 D19 2.95596 0.00000 0.00000 -0.00018 -0.00018 2.95578 D20 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D21 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D22 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D23 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D24 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D25 -2.90775 0.00000 0.00000 0.00005 0.00005 -2.90771 D26 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D27 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D28 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D29 -0.00027 0.00000 0.00000 0.00031 0.00031 0.00003 D30 2.15967 0.00000 0.00000 0.00037 0.00037 2.16004 D31 -2.08950 0.00000 0.00000 0.00037 0.00037 -2.08913 D32 -2.16031 0.00000 0.00000 0.00036 0.00036 -2.15995 D33 -0.00037 0.00000 0.00000 0.00042 0.00042 0.00006 D34 2.03364 0.00000 0.00000 0.00043 0.00043 2.03407 D35 2.08887 0.00000 0.00000 0.00036 0.00036 2.08923 D36 -2.03438 0.00000 0.00000 0.00042 0.00042 -2.03395 D37 -0.00036 0.00000 0.00000 0.00043 0.00043 0.00006 D38 -1.77111 0.00000 0.00000 -0.00016 -0.00016 -1.77127 D39 0.42048 0.00000 0.00000 -0.00021 -0.00021 0.42028 D40 2.49239 0.00000 0.00000 -0.00020 -0.00020 2.49220 D41 -0.56900 0.00000 0.00000 -0.00024 -0.00024 -0.56924 D42 3.01217 0.00000 0.00000 -0.00018 -0.00018 3.01199 D43 1.22232 0.00000 0.00000 -0.00016 -0.00016 1.22217 D44 -2.74979 0.00000 0.00000 -0.00028 -0.00028 -2.75007 D45 0.83137 0.00000 0.00000 -0.00021 -0.00021 0.83116 D46 -0.95848 0.00000 0.00000 -0.00019 -0.00019 -0.95866 D47 1.53622 0.00000 0.00000 -0.00028 -0.00028 1.53594 D48 -1.16580 0.00000 0.00000 -0.00022 -0.00022 -1.16602 D49 -2.95565 0.00000 0.00000 -0.00019 -0.00019 -2.95584 D50 -0.42001 0.00000 0.00000 -0.00032 -0.00032 -0.42033 D51 1.77151 0.00000 0.00000 -0.00028 -0.00028 1.77123 D52 -2.49193 0.00000 0.00000 -0.00031 -0.00031 -2.49225 D53 0.60087 0.00000 0.00000 0.00007 0.00007 0.60094 D54 -2.78350 0.00000 0.00000 0.00002 0.00002 -2.78348 D55 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D56 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D57 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D58 1.76007 0.00000 0.00000 -0.00013 -0.00013 1.75994 D59 -1.13280 0.00000 0.00000 0.00005 0.00005 -1.13275 D60 0.90146 0.00000 0.00000 0.00007 0.00007 0.90154 D61 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D62 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D63 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D64 -1.25628 0.00000 0.00000 0.00005 0.00005 -1.25623 D65 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D66 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13515 D67 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D68 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45441 D69 1.26758 0.00000 0.00000 0.00020 0.00020 1.26779 D70 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D71 -1.26805 0.00000 0.00000 0.00031 0.00031 -1.26774 D72 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 D73 -0.09889 0.00000 0.00000 -0.00003 -0.00003 -0.09892 D74 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D75 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D76 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D77 1.76582 0.00000 0.00000 -0.00001 -0.00001 1.76580 D78 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D79 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D80 -2.50767 0.00000 0.00000 0.00004 0.00004 -2.50763 D81 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D82 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D83 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D84 2.24086 0.00000 0.00000 0.00003 0.00003 2.24089 D85 -1.92726 0.00000 0.00000 0.00003 0.00003 -1.92723 D86 0.15834 0.00000 0.00000 0.00002 0.00002 0.15836 D87 0.48231 0.00000 0.00000 0.00002 0.00002 0.48233 D88 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D89 2.59452 0.00000 0.00000 0.00002 0.00002 2.59453 D90 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59453 D91 -1.57646 0.00000 0.00000 0.00002 0.00002 -1.57644 D92 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D93 -0.15834 0.00000 0.00000 -0.00001 -0.00001 -0.15835 D94 -2.24087 0.00000 0.00000 0.00000 0.00000 -2.24087 D95 1.92725 0.00000 0.00000 -0.00001 -0.00001 1.92724 D96 -1.91000 0.00000 0.00000 -0.00003 -0.00003 -1.91003 D97 0.09890 0.00000 0.00000 -0.00001 -0.00001 0.09889 D98 2.69579 0.00000 0.00000 -0.00003 -0.00003 2.69576 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.677478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3155 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5582 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0989 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0989 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3157 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R17 R(9,18) 2.3502 -DE/DX = 0.0 ! ! R18 R(10,18) 2.35 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3929 -DE/DX = 0.0 ! ! R20 R(13,16) 1.3892 -DE/DX = 0.0 ! ! R21 R(13,22) 1.0773 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4244 -DE/DX = 0.0 ! ! R23 R(15,17) 1.098 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,19) 1.4244 -DE/DX = 0.0 ! ! R26 R(16,19) 1.3929 -DE/DX = 0.0 ! ! R27 R(16,23) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2863 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2486 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.2228 -DE/DX = 0.0 ! ! A6 A(1,2,13) 98.9721 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5325 -DE/DX = 0.0 ! ! A8 A(3,2,13) 93.7275 -DE/DX = 0.0 ! ! A9 A(8,2,13) 99.6491 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7312 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.494 -DE/DX = 0.0 ! ! A12 A(2,3,21) 107.6833 -DE/DX = 0.0 ! ! A13 A(4,3,9) 111.6644 -DE/DX = 0.0 ! ! A14 A(4,3,21) 109.2789 -DE/DX = 0.0 ! ! A15 A(9,3,21) 105.6695 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.7299 -DE/DX = 0.0 ! ! A17 A(3,4,10) 111.6655 -DE/DX = 0.0 ! ! A18 A(3,4,20) 109.2795 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.49 -DE/DX = 0.0 ! ! A20 A(5,4,20) 107.6878 -DE/DX = 0.0 ! ! A21 A(10,4,20) 105.6688 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.2529 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5329 -DE/DX = 0.0 ! ! A24 A(4,5,16) 93.7165 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.2216 -DE/DX = 0.0 ! ! A26 A(6,5,16) 98.9688 -DE/DX = 0.0 ! ! A27 A(11,5,16) 99.6558 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.4544 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7792 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.2855 -DE/DX = 0.0 ! ! A31 A(3,9,18) 123.5054 -DE/DX = 0.0 ! ! A32 A(4,10,18) 123.5194 -DE/DX = 0.0 ! ! A33 A(2,13,14) 106.886 -DE/DX = 0.0 ! ! A34 A(2,13,16) 106.8175 -DE/DX = 0.0 ! ! A35 A(2,13,22) 88.4756 -DE/DX = 0.0 ! ! A36 A(14,13,16) 108.993 -DE/DX = 0.0 ! ! A37 A(14,13,22) 114.2774 -DE/DX = 0.0 ! ! A38 A(16,13,22) 127.1113 -DE/DX = 0.0 ! ! A39 A(13,14,15) 106.8821 -DE/DX = 0.0 ! ! A40 A(14,15,17) 109.7874 -DE/DX = 0.0 ! ! A41 A(14,15,18) 109.8869 -DE/DX = 0.0 ! ! A42 A(14,15,19) 107.3905 -DE/DX = 0.0 ! ! A43 A(17,15,18) 110.0604 -DE/DX = 0.0 ! ! A44 A(17,15,19) 109.7872 -DE/DX = 0.0 ! ! A45 A(18,15,19) 109.887 -DE/DX = 0.0 ! ! A46 A(5,16,13) 106.8151 -DE/DX = 0.0 ! ! A47 A(5,16,19) 106.889 -DE/DX = 0.0 ! ! A48 A(5,16,23) 88.4733 -DE/DX = 0.0 ! ! A49 A(13,16,19) 108.9919 -DE/DX = 0.0 ! ! A50 A(13,16,23) 127.1134 -DE/DX = 0.0 ! ! A51 A(19,16,23) 114.2779 -DE/DX = 0.0 ! ! A52 A(9,18,10) 60.479 -DE/DX = 0.0 ! ! A53 A(9,18,15) 104.5083 -DE/DX = 0.0 ! ! A54 A(10,18,15) 104.4992 -DE/DX = 0.0 ! ! A55 A(15,19,16) 106.8825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.4336 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.6781 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 65.2532 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 159.4776 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 5.5893 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -100.8356 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -166.1632 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 166.1601 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 32.6255 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 157.5786 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -87.9912 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -172.5681 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -47.615 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 66.8152 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -70.0195 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 54.9337 -DE/DX = 0.0 ! ! D19 D(13,2,3,21) 169.3638 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -173.08 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -56.5246 -DE/DX = 0.0 ! ! D22 D(1,2,13,22) 71.9745 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) -51.6565 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 64.8989 -DE/DX = 0.0 ! ! D25 D(3,2,13,22) -166.6019 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) 65.0367 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -178.4079 -DE/DX = 0.0 ! ! D28 D(8,2,13,22) -49.9088 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0155 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 123.74 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -119.7197 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -123.7766 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.021 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 116.5193 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 119.6833 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -116.5612 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) -0.0209 -DE/DX = 0.0 ! ! D38 D(2,3,9,18) -101.4769 -DE/DX = 0.0 ! ! D39 D(4,3,9,18) 24.0919 -DE/DX = 0.0 ! ! D40 D(21,3,9,18) 142.8035 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) -32.6011 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) 172.5846 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) 70.034 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -157.5516 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 47.6341 -DE/DX = 0.0 ! ! D46 D(10,4,5,16) -54.9166 -DE/DX = 0.0 ! ! D47 D(20,4,5,6) 88.0187 -DE/DX = 0.0 ! ! D48 D(20,4,5,11) -66.7956 -DE/DX = 0.0 ! ! D49 D(20,4,5,16) -169.3463 -DE/DX = 0.0 ! ! D50 D(3,4,10,18) -24.0648 -DE/DX = 0.0 ! ! D51 D(5,4,10,18) 101.5002 -DE/DX = 0.0 ! ! D52 D(20,4,10,18) -142.7773 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 34.4275 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -159.4827 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) -171.6755 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) -5.5857 -DE/DX = 0.0 ! ! D57 D(16,5,6,1) -65.2451 -DE/DX = 0.0 ! ! D58 D(16,5,6,12) 100.8447 -DE/DX = 0.0 ! ! D59 D(4,5,16,13) -64.9044 -DE/DX = 0.0 ! ! D60 D(4,5,16,19) 51.6501 -DE/DX = 0.0 ! ! D61 D(4,5,16,23) 166.5956 -DE/DX = 0.0 ! ! D62 D(6,5,16,13) 56.5204 -DE/DX = 0.0 ! ! D63 D(6,5,16,19) 173.0749 -DE/DX = 0.0 ! ! D64 D(6,5,16,23) -71.9796 -DE/DX = 0.0 ! ! D65 D(11,5,16,13) 178.4034 -DE/DX = 0.0 ! ! D66 D(11,5,16,19) -65.0421 -DE/DX = 0.0 ! ! D67 D(11,5,16,23) 49.9034 -DE/DX = 0.0 ! ! D68 D(3,9,18,10) -26.0384 -DE/DX = 0.0 ! ! D69 D(3,9,18,15) 72.6271 -DE/DX = 0.0 ! ! D70 D(4,10,18,9) 26.027 -DE/DX = 0.0 ! ! D71 D(4,10,18,15) -72.6539 -DE/DX = 0.0 ! ! D72 D(2,13,14,15) 109.4373 -DE/DX = 0.0 ! ! D73 D(16,13,14,15) -5.6659 -DE/DX = 0.0 ! ! D74 D(22,13,14,15) -154.4538 -DE/DX = 0.0 ! ! D75 D(2,13,16,5) 0.0013 -DE/DX = 0.0 ! ! D76 D(2,13,16,19) -115.1479 -DE/DX = 0.0 ! ! D77 D(2,13,16,23) 101.1738 -DE/DX = 0.0 ! ! D78 D(14,13,16,5) 115.1487 -DE/DX = 0.0 ! ! D79 D(14,13,16,19) -0.0005 -DE/DX = 0.0 ! ! D80 D(14,13,16,23) -143.6788 -DE/DX = 0.0 ! ! D81 D(22,13,16,5) -101.1755 -DE/DX = 0.0 ! ! D82 D(22,13,16,19) 143.6754 -DE/DX = 0.0 ! ! D83 D(22,13,16,23) -0.003 -DE/DX = 0.0 ! ! D84 D(13,14,15,17) 128.3918 -DE/DX = 0.0 ! ! D85 D(13,14,15,18) -110.4238 -DE/DX = 0.0 ! ! D86 D(13,14,15,19) 9.0721 -DE/DX = 0.0 ! ! D87 D(14,15,18,9) 27.6346 -DE/DX = 0.0 ! ! D88 D(14,15,18,10) 90.3251 -DE/DX = 0.0 ! ! D89 D(17,15,18,9) 148.655 -DE/DX = 0.0 ! ! D90 D(17,15,18,10) -148.6546 -DE/DX = 0.0 ! ! D91 D(19,15,18,9) -90.3248 -DE/DX = 0.0 ! ! D92 D(19,15,18,10) -27.6343 -DE/DX = 0.0 ! ! D93 D(14,15,19,16) -9.0724 -DE/DX = 0.0 ! ! D94 D(17,15,19,16) -128.3923 -DE/DX = 0.0 ! ! D95 D(18,15,19,16) 110.4233 -DE/DX = 0.0 ! ! D96 D(5,16,19,15) -109.4348 -DE/DX = 0.0 ! ! D97 D(13,16,19,15) 5.6666 -DE/DX = 0.0 ! ! D98 D(23,16,19,15) 154.4573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118481 -0.702977 -0.657652 2 6 0 1.176248 -1.364397 0.115254 3 6 0 0.729482 -0.780127 1.439877 4 6 0 0.729074 0.778050 1.441134 5 6 0 1.175896 1.364659 0.117568 6 6 0 2.118305 0.704777 -0.656447 7 1 0 2.684133 -1.242770 -1.414657 8 1 0 1.074117 -2.444501 0.020300 9 1 0 -0.253314 -1.185042 1.705174 10 1 0 -0.254021 1.182039 1.706721 11 1 0 1.073496 2.444895 0.024404 12 1 0 2.683847 1.246008 -1.412506 13 6 0 -0.739696 -0.693954 -0.998858 14 8 0 -1.822935 -1.148120 -0.250195 15 6 0 -2.431468 -0.000817 0.334933 16 6 0 -0.739991 0.695266 -0.997718 17 1 0 -3.508238 -0.000873 0.120078 18 1 0 -2.263842 -0.001673 1.420739 19 8 0 -1.823432 1.147719 -0.248316 20 1 0 1.418211 1.140431 2.216583 21 1 0 1.419095 -1.143387 2.214493 22 1 0 -0.459653 -1.343216 -1.811598 23 1 0 -0.460188 1.346010 -1.809355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.516922 1.515123 0.000000 4 C 2.920410 2.558906 1.558178 0.000000 5 C 2.400948 2.729056 2.558885 1.515120 0.000000 6 C 1.407755 2.400932 2.920332 2.516978 1.386606 7 H 1.088299 2.151542 3.490424 4.007681 3.379523 8 H 2.140846 1.089070 2.214523 3.538737 3.811761 9 H 3.382417 2.145615 1.095548 2.211003 3.326275 10 H 3.843477 3.326075 2.211014 1.095546 2.145559 11 H 3.386191 3.811760 3.538739 2.214525 1.089071 12 H 2.165176 3.379514 4.007599 3.490470 2.151539 13 C 2.878486 2.315509 2.848392 3.205877 3.025523 14 O 3.987347 3.029097 3.083276 3.617108 3.929668 15 C 4.709596 3.863059 3.437998 3.437927 3.863269 16 C 3.200249 3.025374 3.205933 2.848334 2.315723 17 H 5.723442 4.878897 4.506371 4.506298 4.879118 18 H 4.900643 3.923714 3.092952 3.092884 3.923890 19 O 4.373936 3.929503 3.617175 3.083210 3.029340 20 H 3.485650 3.278459 2.183155 1.098886 2.124820 21 H 2.988698 2.124765 1.098888 2.183148 3.278191 22 H 2.896252 2.527722 3.507591 4.061170 3.705305 23 H 3.489170 3.705179 4.061192 3.507507 2.527875 6 7 8 9 10 6 C 0.000000 7 H 2.165175 0.000000 8 H 3.386188 2.468888 0.000000 9 H 3.843598 4.285472 2.487390 0.000000 10 H 3.382348 4.924982 4.214233 2.367082 0.000000 11 H 2.140839 4.273631 4.889398 4.214481 2.487428 12 H 1.088299 2.488779 4.273643 4.925124 4.285410 13 C 3.200292 3.492376 2.719010 2.790972 3.327971 14 O 4.373973 4.656027 3.185385 2.507697 3.423544 15 C 4.709685 5.547331 4.284824 2.832721 2.832353 16 C 2.878613 3.956569 3.766362 3.328369 2.790539 17 H 5.723541 6.499475 5.194156 3.809110 3.808759 18 H 4.900713 5.836287 4.366991 2.350211 2.349966 19 O 3.987488 5.233826 4.622985 3.423912 2.507269 20 H 2.989018 4.524170 4.218270 2.909185 1.748728 21 H 3.485240 3.844597 2.574177 1.748740 2.909426 22 H 3.489200 3.170337 2.630804 3.526369 4.335639 23 H 2.896378 4.091983 4.479923 4.336005 3.525930 11 12 13 14 15 11 H 0.000000 12 H 2.468860 0.000000 13 C 3.766578 3.956666 0.000000 14 O 4.623253 5.233917 1.392899 0.000000 15 C 4.285173 5.547482 2.263080 1.424427 0.000000 16 C 2.719314 3.492567 1.389221 2.264869 2.263092 17 H 5.194538 6.499649 3.065486 2.072082 1.097997 18 H 4.367296 5.836404 2.942231 2.073828 1.098669 19 O 3.185786 4.656239 2.264853 2.295840 1.424437 20 H 2.574122 3.844902 4.284927 4.671989 4.434307 21 H 4.218020 4.523708 3.897178 4.072525 4.434529 22 H 4.480092 4.092059 1.077270 2.081965 3.209001 23 H 2.631047 3.170559 2.212801 3.241719 3.209028 16 17 18 19 20 16 C 0.000000 17 H 3.065497 0.000000 18 H 2.942241 1.800067 0.000000 19 O 1.392898 2.072088 2.073838 0.000000 20 H 3.897145 5.474286 3.936405 4.072349 0.000000 21 H 4.284927 5.474534 3.936697 4.672106 2.283820 22 H 2.212780 3.850601 3.937365 3.241682 5.091279 23 H 1.077271 3.850639 3.937376 2.081970 4.447339 21 22 23 21 H 0.000000 22 H 4.447362 0.000000 23 H 5.091184 2.689227 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109575 -0.704030 -0.726604 2 6 0 1.193908 -1.364520 0.078362 3 6 0 0.792327 -0.778915 1.416792 4 6 0 0.792256 0.779263 1.416597 5 6 0 1.194149 1.364537 0.078119 6 6 0 2.109705 0.703725 -0.726718 7 1 0 2.649187 -1.244655 -1.501806 8 1 0 1.088418 -2.444690 -0.012065 9 1 0 -0.181006 -1.183365 1.715572 10 1 0 -0.181214 1.183717 1.714915 11 1 0 1.088860 2.444708 -0.012544 12 1 0 2.649444 1.244124 -1.501989 13 6 0 -0.758510 -0.694696 -0.970916 14 8 0 -1.815882 -1.147923 -0.185603 15 6 0 -2.404052 0.000061 0.418700 16 6 0 -0.758503 0.694525 -0.971074 17 1 0 -3.487475 0.000041 0.240401 18 1 0 -2.199784 0.000182 1.498213 19 8 0 -1.815882 1.147917 -0.185868 20 1 0 1.507304 1.142216 2.167943 21 1 0 1.507686 -1.141603 2.167973 22 1 0 -0.506248 -1.344778 -1.792055 23 1 0 -0.506199 1.344450 -1.792326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100590 1.0127513 0.9486920 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906265 0.553401 -0.023518 -0.031232 -0.043943 0.509928 2 C 0.553401 4.999289 0.374473 -0.033020 -0.022711 -0.043944 3 C -0.023518 0.374473 5.060580 0.333679 -0.033027 -0.031229 4 C -0.031232 -0.033020 0.333679 5.060601 0.374478 -0.023519 5 C -0.043943 -0.022711 -0.033027 0.374478 4.999247 0.553435 6 C 0.509928 -0.043944 -0.031229 -0.023519 0.553435 4.906197 7 H 0.367131 -0.052128 0.005698 -0.000156 0.006077 -0.051750 8 H -0.042416 0.361915 -0.051199 0.005215 0.000137 0.007379 9 H 0.003494 -0.033811 0.352751 -0.027677 0.001390 0.001073 10 H 0.001074 0.001387 -0.027675 0.352741 -0.033822 0.003492 11 H 0.007379 0.000137 0.005215 -0.051200 0.361913 -0.042415 12 H -0.051752 0.006077 -0.000156 0.005698 -0.052126 0.367130 13 C -0.016904 0.109667 -0.004126 -0.014419 -0.006325 -0.022830 14 O 0.000580 -0.010799 -0.004492 0.000320 -0.000388 0.000474 15 C -0.000126 0.000260 -0.000448 -0.000449 0.000260 -0.000126 16 C -0.022839 -0.006325 -0.014423 -0.004115 0.109650 -0.016884 17 H 0.000006 -0.000074 0.000066 0.000065 -0.000074 0.000006 18 H -0.000062 0.000715 0.000521 0.000523 0.000715 -0.000062 19 O 0.000474 -0.000389 0.000321 -0.004502 -0.010793 0.000580 20 H 0.001687 0.002385 -0.034061 0.375818 -0.039430 -0.005860 21 H -0.005866 -0.039438 0.375820 -0.034060 0.002383 0.001689 22 H -0.004215 -0.018631 0.000462 0.000286 0.001041 0.002106 23 H 0.002107 0.001041 0.000286 0.000460 -0.018621 -0.004214 7 8 9 10 11 12 1 C 0.367131 -0.042416 0.003494 0.001074 0.007379 -0.051752 2 C -0.052128 0.361915 -0.033811 0.001387 0.000137 0.006077 3 C 0.005698 -0.051199 0.352751 -0.027675 0.005215 -0.000156 4 C -0.000156 0.005215 -0.027677 0.352741 -0.051200 0.005698 5 C 0.006077 0.000137 0.001390 -0.033822 0.361913 -0.052126 6 C -0.051750 0.007379 0.001073 0.003492 -0.042415 0.367130 7 H 0.624218 -0.007994 -0.000199 0.000017 -0.000145 -0.007408 8 H -0.007994 0.613631 -0.000667 -0.000156 -0.000004 -0.000145 9 H -0.000199 -0.000667 0.605942 -0.012412 -0.000156 0.000017 10 H 0.000017 -0.000156 -0.012412 0.605954 -0.000665 -0.000199 11 H -0.000145 -0.000004 -0.000156 -0.000665 0.613634 -0.007995 12 H -0.007408 -0.000145 0.000017 -0.000199 -0.007995 0.624219 13 C 0.000631 -0.008905 -0.010500 0.000553 0.001099 -0.000074 14 O -0.000014 0.000524 0.013072 0.000124 -0.000011 0.000001 15 C 0.000000 -0.000038 -0.000291 -0.000292 -0.000038 0.000000 16 C -0.000074 0.001100 0.000554 -0.010515 -0.008900 0.000631 17 H 0.000000 0.000000 0.000259 0.000259 0.000000 0.000000 18 H 0.000000 0.000009 -0.001802 -0.001806 0.000009 0.000000 19 O 0.000001 -0.000011 0.000123 0.013086 0.000523 -0.000014 20 H -0.000001 -0.000112 0.004404 -0.042571 -0.000657 -0.000050 21 H -0.000050 -0.000655 -0.042566 0.004406 -0.000112 -0.000001 22 H 0.000298 -0.000381 0.000522 -0.000050 -0.000034 0.000020 23 H 0.000020 -0.000034 -0.000050 0.000523 -0.000379 0.000298 13 14 15 16 17 18 1 C -0.016904 0.000580 -0.000126 -0.022839 0.000006 -0.000062 2 C 0.109667 -0.010799 0.000260 -0.006325 -0.000074 0.000715 3 C -0.004126 -0.004492 -0.000448 -0.014423 0.000066 0.000521 4 C -0.014419 0.000320 -0.000449 -0.004115 0.000065 0.000523 5 C -0.006325 -0.000388 0.000260 0.109650 -0.000074 0.000715 6 C -0.022830 0.000474 -0.000126 -0.016884 0.000006 -0.000062 7 H 0.000631 -0.000014 0.000000 -0.000074 0.000000 0.000000 8 H -0.008905 0.000524 -0.000038 0.001100 0.000000 0.000009 9 H -0.010500 0.013072 -0.000291 0.000554 0.000259 -0.001802 10 H 0.000553 0.000124 -0.000292 -0.010515 0.000259 -0.001806 11 H 0.001099 -0.000011 -0.000038 -0.008900 0.000000 0.000009 12 H -0.000074 0.000001 0.000000 0.000631 0.000000 0.000000 13 C 4.923714 0.230647 -0.058176 0.490222 0.003982 0.004888 14 O 0.230647 8.190573 0.255656 -0.039176 -0.035470 -0.050949 15 C -0.058176 0.255656 4.669071 -0.058174 0.366229 0.360619 16 C 0.490222 -0.039176 -0.058174 4.923717 0.003983 0.004888 17 H 0.003982 -0.035470 0.366229 0.003983 0.618287 -0.072752 18 H 0.004888 -0.050949 0.360619 0.004888 -0.072752 0.665552 19 O -0.039178 -0.042486 0.255653 0.230651 -0.035468 -0.050948 20 H 0.000341 -0.000028 -0.000014 0.002064 -0.000002 0.000088 21 H 0.002065 0.000029 -0.000014 0.000341 -0.000002 0.000088 22 H 0.381034 -0.036732 0.005649 -0.042178 0.000081 -0.000394 23 H -0.042178 0.002500 0.005649 0.381031 0.000081 -0.000394 19 20 21 22 23 1 C 0.000474 0.001687 -0.005866 -0.004215 0.002107 2 C -0.000389 0.002385 -0.039438 -0.018631 0.001041 3 C 0.000321 -0.034061 0.375820 0.000462 0.000286 4 C -0.004502 0.375818 -0.034060 0.000286 0.000460 5 C -0.010793 -0.039430 0.002383 0.001041 -0.018621 6 C 0.000580 -0.005860 0.001689 0.002106 -0.004214 7 H 0.000001 -0.000001 -0.000050 0.000298 0.000020 8 H -0.000011 -0.000112 -0.000655 -0.000381 -0.000034 9 H 0.000123 0.004404 -0.042566 0.000522 -0.000050 10 H 0.013086 -0.042571 0.004406 -0.000050 0.000523 11 H 0.000523 -0.000657 -0.000112 -0.000034 -0.000379 12 H -0.000014 -0.000050 -0.000001 0.000020 0.000298 13 C -0.039178 0.000341 0.002065 0.381034 -0.042178 14 O -0.042486 -0.000028 0.000029 -0.036732 0.002500 15 C 0.255653 -0.000014 -0.000014 0.005649 0.005649 16 C 0.230651 0.002064 0.000341 -0.042178 0.381031 17 H -0.035468 -0.000002 -0.000002 0.000081 0.000081 18 H -0.050948 0.000088 0.000088 -0.000394 -0.000394 19 O 8.190558 0.000029 -0.000028 0.002500 -0.036732 20 H 0.000029 0.602096 -0.012447 0.000003 -0.000059 21 H -0.000028 -0.012447 0.602092 -0.000059 0.000003 22 H 0.002500 0.000003 -0.000059 0.540700 -0.000192 23 H -0.036732 -0.000059 0.000003 -0.000192 0.540690 Mulliken charges: 1 1 C -0.110652 2 C -0.149478 3 C -0.285516 4 C -0.285535 5 C -0.149465 6 C -0.110655 7 H 0.115826 8 H 0.122809 9 H 0.146531 10 H 0.146546 11 H 0.122802 12 H 0.115828 13 C 0.074772 14 O -0.473953 15 C 0.199143 16 C 0.074773 17 H 0.150537 18 H 0.140552 19 O -0.473951 20 H 0.146374 21 H 0.146382 22 H 0.168165 23 H 0.168164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C 0.007397 4 C 0.007386 5 C -0.026663 6 C 0.005173 13 C 0.242937 14 O -0.473953 15 C 0.490232 16 C 0.242937 19 O -0.473951 Electronic spatial extent (au): = 1462.8664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3307 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3237 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3317 YYYY= -454.0202 ZZZZ= -400.8116 XXXY= -0.0009 XXXZ= -25.2473 YYYX= 0.0022 YYYZ= 0.0012 ZZZX= 1.4230 ZZZY= -0.0020 XXYY= -270.3034 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0021 YYXZ= -2.4754 ZZXY= 0.0008 N-N= 6.505347310005D+02 E-N=-2.466037966676D+03 KE= 4.958567392701D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|KK3015|20-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,2.1184814494, -0.7029770208,-0.6576515106|C,1.1762484422,-1.364396654,0.1152537212|C ,0.7294821307,-0.7801274423,1.4398765507|C,0.7290740697,0.7780497065,1 .4411342211|C,1.1758959737,1.3646585665,0.1175679759|C,2.1183051526,0. 7047770991,-0.6564465717|H,2.684132634,-1.2427703767,-1.4146569221|H,1 .0741170281,-2.4445013569,0.0203001952|H,-0.2533136777,-1.1850422596,1 .7051742518|H,-0.2540213975,1.1820390524,1.7067213134|H,1.073496244,2. 444894504,0.0244041428|H,2.6838466353,1.2460079927,-1.4125061381|C,-0. 7396964645,-0.6939544744,-0.998858193|O,-1.8229345231,-1.1481199879,-0 .2501952051|C,-2.4314679751,-0.0008166287,0.3349330711|C,-0.7399905496 ,0.695265917,-0.9977181833|H,-3.5082380755,-0.0008733444,0.1200778392| H,-2.26384239,-0.0016725182,1.420738989|O,-1.8234322254,1.147719001,-0 .2483157867|H,1.4182105251,1.1404309781,2.2165834519|H,1.4190946943,-1 .1433874996,2.2144929401|H,-0.4596529629,-1.3432156557,-1.8115979045|H ,-0.4601877378,1.3460104019,-1.8093552482||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.488669|RMSD=4.592e-009|RMSF=2.178e-006|Dipole=-0.11108 72,0.0000467,-0.1023041|Quadrupole=-1.047256,-1.3270164,2.3742724,0.00 19977,-2.0478555,-0.0034265|PG=C01 [X(C9H12O2)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 17 minutes 13.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:19:47 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=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1184814494,-0.7029770208,-0.6576515106 C,0,1.1762484422,-1.364396654,0.1152537212 C,0,0.7294821307,-0.7801274423,1.4398765507 C,0,0.7290740697,0.7780497065,1.4411342211 C,0,1.1758959737,1.3646585665,0.1175679759 C,0,2.1183051526,0.7047770991,-0.6564465717 H,0,2.684132634,-1.2427703767,-1.4146569221 H,0,1.0741170281,-2.4445013569,0.0203001952 H,0,-0.2533136777,-1.1850422596,1.7051742518 H,0,-0.2540213975,1.1820390524,1.7067213134 H,0,1.073496244,2.444894504,0.0244041428 H,0,2.6838466353,1.2460079927,-1.4125061381 C,0,-0.7396964645,-0.6939544744,-0.998858193 O,0,-1.8229345231,-1.1481199879,-0.2501952051 C,0,-2.4314679751,-0.0008166287,0.3349330711 C,0,-0.7399905496,0.695265917,-0.9977181833 H,0,-3.5082380755,-0.0008733444,0.1200778392 H,0,-2.26384239,-0.0016725182,1.420738989 O,0,-1.8234322254,1.147719001,-0.2483157867 H,0,1.4182105251,1.1404309781,2.2165834519 H,0,1.4190946943,-1.1433874996,2.2144929401 H,0,-0.4596529629,-1.3432156557,-1.8115979045 H,0,-0.4601877378,1.3460104019,-1.8093552482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.3155 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5582 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3157 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(9,18) 2.3502 calculate D2E/DX2 analytically ! ! R18 R(10,18) 2.35 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(13,22) 1.0773 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.098 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(16,19) 1.3929 calculate D2E/DX2 analytically ! ! R27 R(16,23) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4535 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2486 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.2228 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 98.9721 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5325 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 93.7275 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 99.6491 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.7312 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.494 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.6833 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 111.6644 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.2789 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.6695 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.7299 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 111.6655 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.2795 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.49 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.6878 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.6688 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.2529 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5329 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 93.7165 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.2216 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 98.9688 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 99.6558 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.4544 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7792 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.2855 calculate D2E/DX2 analytically ! ! A31 A(3,9,18) 123.5054 calculate D2E/DX2 analytically ! ! A32 A(4,10,18) 123.5194 calculate D2E/DX2 analytically ! ! A33 A(2,13,14) 106.886 calculate D2E/DX2 analytically ! ! A34 A(2,13,16) 106.8175 calculate D2E/DX2 analytically ! ! A35 A(2,13,22) 88.4756 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 108.993 calculate D2E/DX2 analytically ! ! A37 A(14,13,22) 114.2774 calculate D2E/DX2 analytically ! ! A38 A(16,13,22) 127.1113 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 106.8821 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 109.7874 calculate D2E/DX2 analytically ! ! A41 A(14,15,18) 109.8869 calculate D2E/DX2 analytically ! ! A42 A(14,15,19) 107.3905 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 110.0604 calculate D2E/DX2 analytically ! ! A44 A(17,15,19) 109.7872 calculate D2E/DX2 analytically ! ! A45 A(18,15,19) 109.887 calculate D2E/DX2 analytically ! ! A46 A(5,16,13) 106.8151 calculate D2E/DX2 analytically ! ! A47 A(5,16,19) 106.889 calculate D2E/DX2 analytically ! ! A48 A(5,16,23) 88.4733 calculate D2E/DX2 analytically ! ! A49 A(13,16,19) 108.9919 calculate D2E/DX2 analytically ! ! A50 A(13,16,23) 127.1134 calculate D2E/DX2 analytically ! ! A51 A(19,16,23) 114.2779 calculate D2E/DX2 analytically ! ! A52 A(9,18,10) 60.479 calculate D2E/DX2 analytically ! ! A53 A(9,18,15) 104.5083 calculate D2E/DX2 analytically ! ! A54 A(10,18,15) 104.4992 calculate D2E/DX2 analytically ! ! A55 A(15,19,16) 106.8825 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -34.4336 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.6781 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 65.2532 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 159.4776 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 5.5893 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -100.8356 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -166.1632 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 166.1601 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.002 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 32.6255 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 157.5786 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -87.9912 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -172.5681 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -47.615 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 66.8152 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -70.0195 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 54.9337 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,21) 169.3638 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -173.08 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -56.5246 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,22) 71.9745 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) -51.6565 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 64.8989 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,22) -166.6019 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) 65.0367 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) -178.4079 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,22) -49.9088 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0155 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 123.74 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -119.7197 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -123.7766 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.021 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 116.5193 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 119.6833 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -116.5612 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) -0.0209 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,18) -101.4769 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,18) 24.0919 calculate D2E/DX2 analytically ! ! D40 D(21,3,9,18) 142.8035 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -32.6011 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) 172.5846 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,16) 70.034 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -157.5516 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 47.6341 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,16) -54.9166 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,6) 88.0187 calculate D2E/DX2 analytically ! ! D48 D(20,4,5,11) -66.7956 calculate D2E/DX2 analytically ! ! D49 D(20,4,5,16) -169.3463 calculate D2E/DX2 analytically ! ! D50 D(3,4,10,18) -24.0648 calculate D2E/DX2 analytically ! ! D51 D(5,4,10,18) 101.5002 calculate D2E/DX2 analytically ! ! D52 D(20,4,10,18) -142.7773 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 34.4275 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -159.4827 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) -171.6755 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) -5.5857 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,1) -65.2451 calculate D2E/DX2 analytically ! ! D58 D(16,5,6,12) 100.8447 calculate D2E/DX2 analytically ! ! D59 D(4,5,16,13) -64.9044 calculate D2E/DX2 analytically ! ! D60 D(4,5,16,19) 51.6501 calculate D2E/DX2 analytically ! ! D61 D(4,5,16,23) 166.5956 calculate D2E/DX2 analytically ! ! D62 D(6,5,16,13) 56.5204 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,19) 173.0749 calculate D2E/DX2 analytically ! ! D64 D(6,5,16,23) -71.9796 calculate D2E/DX2 analytically ! ! D65 D(11,5,16,13) 178.4034 calculate D2E/DX2 analytically ! ! D66 D(11,5,16,19) -65.0421 calculate D2E/DX2 analytically ! ! D67 D(11,5,16,23) 49.9034 calculate D2E/DX2 analytically ! ! D68 D(3,9,18,10) -26.0384 calculate D2E/DX2 analytically ! ! D69 D(3,9,18,15) 72.6271 calculate D2E/DX2 analytically ! ! D70 D(4,10,18,9) 26.027 calculate D2E/DX2 analytically ! ! D71 D(4,10,18,15) -72.6539 calculate D2E/DX2 analytically ! ! D72 D(2,13,14,15) 109.4373 calculate D2E/DX2 analytically ! ! D73 D(16,13,14,15) -5.6659 calculate D2E/DX2 analytically ! ! D74 D(22,13,14,15) -154.4538 calculate D2E/DX2 analytically ! ! D75 D(2,13,16,5) 0.0013 calculate D2E/DX2 analytically ! ! D76 D(2,13,16,19) -115.1479 calculate D2E/DX2 analytically ! ! D77 D(2,13,16,23) 101.1738 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,5) 115.1487 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,19) -0.0005 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,23) -143.6788 calculate D2E/DX2 analytically ! ! D81 D(22,13,16,5) -101.1755 calculate D2E/DX2 analytically ! ! D82 D(22,13,16,19) 143.6754 calculate D2E/DX2 analytically ! ! D83 D(22,13,16,23) -0.003 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,17) 128.3918 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,18) -110.4238 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,19) 9.0721 calculate D2E/DX2 analytically ! ! D87 D(14,15,18,9) 27.6346 calculate D2E/DX2 analytically ! ! D88 D(14,15,18,10) 90.3251 calculate D2E/DX2 analytically ! ! D89 D(17,15,18,9) 148.655 calculate D2E/DX2 analytically ! ! D90 D(17,15,18,10) -148.6546 calculate D2E/DX2 analytically ! ! D91 D(19,15,18,9) -90.3248 calculate D2E/DX2 analytically ! ! D92 D(19,15,18,10) -27.6343 calculate D2E/DX2 analytically ! ! D93 D(14,15,19,16) -9.0724 calculate D2E/DX2 analytically ! ! D94 D(17,15,19,16) -128.3923 calculate D2E/DX2 analytically ! ! D95 D(18,15,19,16) 110.4233 calculate D2E/DX2 analytically ! ! D96 D(5,16,19,15) -109.4348 calculate D2E/DX2 analytically ! ! D97 D(13,16,19,15) 5.6666 calculate D2E/DX2 analytically ! ! D98 D(23,16,19,15) 154.4573 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 2.118481 -0.702977 -0.657652 2 6 0 1.176248 -1.364397 0.115254 3 6 0 0.729482 -0.780127 1.439877 4 6 0 0.729074 0.778050 1.441134 5 6 0 1.175896 1.364659 0.117568 6 6 0 2.118305 0.704777 -0.656447 7 1 0 2.684133 -1.242770 -1.414657 8 1 0 1.074117 -2.444501 0.020300 9 1 0 -0.253314 -1.185042 1.705174 10 1 0 -0.254021 1.182039 1.706721 11 1 0 1.073496 2.444895 0.024404 12 1 0 2.683847 1.246008 -1.412506 13 6 0 -0.739696 -0.693954 -0.998858 14 8 0 -1.822935 -1.148120 -0.250195 15 6 0 -2.431468 -0.000817 0.334933 16 6 0 -0.739991 0.695266 -0.997718 17 1 0 -3.508238 -0.000873 0.120078 18 1 0 -2.263842 -0.001673 1.420739 19 8 0 -1.823432 1.147719 -0.248316 20 1 0 1.418211 1.140431 2.216583 21 1 0 1.419095 -1.143387 2.214493 22 1 0 -0.459653 -1.343216 -1.811598 23 1 0 -0.460188 1.346010 -1.809355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.516922 1.515123 0.000000 4 C 2.920410 2.558906 1.558178 0.000000 5 C 2.400948 2.729056 2.558885 1.515120 0.000000 6 C 1.407755 2.400932 2.920332 2.516978 1.386606 7 H 1.088299 2.151542 3.490424 4.007681 3.379523 8 H 2.140846 1.089070 2.214523 3.538737 3.811761 9 H 3.382417 2.145615 1.095548 2.211003 3.326275 10 H 3.843477 3.326075 2.211014 1.095546 2.145559 11 H 3.386191 3.811760 3.538739 2.214525 1.089071 12 H 2.165176 3.379514 4.007599 3.490470 2.151539 13 C 2.878486 2.315509 2.848392 3.205877 3.025523 14 O 3.987347 3.029097 3.083276 3.617108 3.929668 15 C 4.709596 3.863059 3.437998 3.437927 3.863269 16 C 3.200249 3.025374 3.205933 2.848334 2.315723 17 H 5.723442 4.878897 4.506371 4.506298 4.879118 18 H 4.900643 3.923714 3.092952 3.092884 3.923890 19 O 4.373936 3.929503 3.617175 3.083210 3.029340 20 H 3.485650 3.278459 2.183155 1.098886 2.124820 21 H 2.988698 2.124765 1.098888 2.183148 3.278191 22 H 2.896252 2.527722 3.507591 4.061170 3.705305 23 H 3.489170 3.705179 4.061192 3.507507 2.527875 6 7 8 9 10 6 C 0.000000 7 H 2.165175 0.000000 8 H 3.386188 2.468888 0.000000 9 H 3.843598 4.285472 2.487390 0.000000 10 H 3.382348 4.924982 4.214233 2.367082 0.000000 11 H 2.140839 4.273631 4.889398 4.214481 2.487428 12 H 1.088299 2.488779 4.273643 4.925124 4.285410 13 C 3.200292 3.492376 2.719010 2.790972 3.327971 14 O 4.373973 4.656027 3.185385 2.507697 3.423544 15 C 4.709685 5.547331 4.284824 2.832721 2.832353 16 C 2.878613 3.956569 3.766362 3.328369 2.790539 17 H 5.723541 6.499475 5.194156 3.809110 3.808759 18 H 4.900713 5.836287 4.366991 2.350211 2.349966 19 O 3.987488 5.233826 4.622985 3.423912 2.507269 20 H 2.989018 4.524170 4.218270 2.909185 1.748728 21 H 3.485240 3.844597 2.574177 1.748740 2.909426 22 H 3.489200 3.170337 2.630804 3.526369 4.335639 23 H 2.896378 4.091983 4.479923 4.336005 3.525930 11 12 13 14 15 11 H 0.000000 12 H 2.468860 0.000000 13 C 3.766578 3.956666 0.000000 14 O 4.623253 5.233917 1.392899 0.000000 15 C 4.285173 5.547482 2.263080 1.424427 0.000000 16 C 2.719314 3.492567 1.389221 2.264869 2.263092 17 H 5.194538 6.499649 3.065486 2.072082 1.097997 18 H 4.367296 5.836404 2.942231 2.073828 1.098669 19 O 3.185786 4.656239 2.264853 2.295840 1.424437 20 H 2.574122 3.844902 4.284927 4.671989 4.434307 21 H 4.218020 4.523708 3.897178 4.072525 4.434529 22 H 4.480092 4.092059 1.077270 2.081965 3.209001 23 H 2.631047 3.170559 2.212801 3.241719 3.209028 16 17 18 19 20 16 C 0.000000 17 H 3.065497 0.000000 18 H 2.942241 1.800067 0.000000 19 O 1.392898 2.072088 2.073838 0.000000 20 H 3.897145 5.474286 3.936405 4.072349 0.000000 21 H 4.284927 5.474534 3.936697 4.672106 2.283820 22 H 2.212780 3.850601 3.937365 3.241682 5.091279 23 H 1.077271 3.850639 3.937376 2.081970 4.447339 21 22 23 21 H 0.000000 22 H 4.447362 0.000000 23 H 5.091184 2.689227 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109575 -0.704030 -0.726604 2 6 0 1.193908 -1.364520 0.078362 3 6 0 0.792327 -0.778915 1.416792 4 6 0 0.792256 0.779263 1.416597 5 6 0 1.194149 1.364537 0.078119 6 6 0 2.109705 0.703725 -0.726718 7 1 0 2.649187 -1.244655 -1.501806 8 1 0 1.088418 -2.444690 -0.012065 9 1 0 -0.181006 -1.183365 1.715572 10 1 0 -0.181214 1.183717 1.714915 11 1 0 1.088860 2.444708 -0.012544 12 1 0 2.649444 1.244124 -1.501989 13 6 0 -0.758510 -0.694696 -0.970916 14 8 0 -1.815882 -1.147923 -0.185603 15 6 0 -2.404052 0.000061 0.418700 16 6 0 -0.758503 0.694525 -0.971074 17 1 0 -3.487475 0.000041 0.240401 18 1 0 -2.199784 0.000182 1.498213 19 8 0 -1.815882 1.147917 -0.185868 20 1 0 1.507304 1.142216 2.167943 21 1 0 1.507686 -1.141603 2.167973 22 1 0 -0.506248 -1.344778 -1.792055 23 1 0 -0.506199 1.344450 -1.792326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100590 1.0127513 0.9486920 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 650.5347310005 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= 1.05D-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\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.29D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.87D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.553401 -0.023518 -0.031232 -0.043943 0.509928 2 C 0.553401 4.999289 0.374473 -0.033020 -0.022711 -0.043944 3 C -0.023518 0.374473 5.060580 0.333679 -0.033027 -0.031229 4 C -0.031232 -0.033020 0.333679 5.060601 0.374478 -0.023519 5 C -0.043943 -0.022711 -0.033027 0.374478 4.999248 0.553435 6 C 0.509928 -0.043944 -0.031229 -0.023519 0.553435 4.906197 7 H 0.367131 -0.052128 0.005698 -0.000156 0.006077 -0.051750 8 H -0.042416 0.361915 -0.051199 0.005215 0.000137 0.007379 9 H 0.003494 -0.033811 0.352751 -0.027677 0.001390 0.001073 10 H 0.001074 0.001387 -0.027675 0.352741 -0.033822 0.003492 11 H 0.007379 0.000137 0.005215 -0.051200 0.361913 -0.042415 12 H -0.051752 0.006077 -0.000156 0.005698 -0.052126 0.367130 13 C -0.016904 0.109667 -0.004126 -0.014419 -0.006325 -0.022830 14 O 0.000580 -0.010799 -0.004492 0.000320 -0.000388 0.000474 15 C -0.000126 0.000260 -0.000448 -0.000449 0.000260 -0.000126 16 C -0.022839 -0.006325 -0.014423 -0.004115 0.109650 -0.016884 17 H 0.000006 -0.000074 0.000066 0.000065 -0.000074 0.000006 18 H -0.000062 0.000715 0.000521 0.000523 0.000715 -0.000062 19 O 0.000474 -0.000389 0.000321 -0.004502 -0.010793 0.000580 20 H 0.001687 0.002385 -0.034061 0.375818 -0.039430 -0.005860 21 H -0.005866 -0.039438 0.375820 -0.034060 0.002383 0.001689 22 H -0.004215 -0.018631 0.000462 0.000286 0.001041 0.002106 23 H 0.002107 0.001041 0.000286 0.000460 -0.018621 -0.004214 7 8 9 10 11 12 1 C 0.367131 -0.042416 0.003494 0.001074 0.007379 -0.051752 2 C -0.052128 0.361915 -0.033811 0.001387 0.000137 0.006077 3 C 0.005698 -0.051199 0.352751 -0.027675 0.005215 -0.000156 4 C -0.000156 0.005215 -0.027677 0.352741 -0.051200 0.005698 5 C 0.006077 0.000137 0.001390 -0.033822 0.361913 -0.052126 6 C -0.051750 0.007379 0.001073 0.003492 -0.042415 0.367130 7 H 0.624218 -0.007994 -0.000199 0.000017 -0.000145 -0.007408 8 H -0.007994 0.613631 -0.000667 -0.000156 -0.000004 -0.000145 9 H -0.000199 -0.000667 0.605942 -0.012412 -0.000156 0.000017 10 H 0.000017 -0.000156 -0.012412 0.605954 -0.000665 -0.000199 11 H -0.000145 -0.000004 -0.000156 -0.000665 0.613634 -0.007995 12 H -0.007408 -0.000145 0.000017 -0.000199 -0.007995 0.624219 13 C 0.000631 -0.008905 -0.010500 0.000553 0.001099 -0.000074 14 O -0.000014 0.000524 0.013072 0.000124 -0.000011 0.000001 15 C 0.000000 -0.000038 -0.000291 -0.000292 -0.000038 0.000000 16 C -0.000074 0.001100 0.000554 -0.010515 -0.008900 0.000631 17 H 0.000000 0.000000 0.000259 0.000259 0.000000 0.000000 18 H 0.000000 0.000009 -0.001802 -0.001806 0.000009 0.000000 19 O 0.000001 -0.000011 0.000123 0.013086 0.000523 -0.000014 20 H -0.000001 -0.000112 0.004404 -0.042571 -0.000657 -0.000050 21 H -0.000050 -0.000655 -0.042566 0.004406 -0.000112 -0.000001 22 H 0.000298 -0.000381 0.000522 -0.000050 -0.000034 0.000020 23 H 0.000020 -0.000034 -0.000050 0.000523 -0.000379 0.000298 13 14 15 16 17 18 1 C -0.016904 0.000580 -0.000126 -0.022839 0.000006 -0.000062 2 C 0.109667 -0.010799 0.000260 -0.006325 -0.000074 0.000715 3 C -0.004126 -0.004492 -0.000448 -0.014423 0.000066 0.000521 4 C -0.014419 0.000320 -0.000449 -0.004115 0.000065 0.000523 5 C -0.006325 -0.000388 0.000260 0.109650 -0.000074 0.000715 6 C -0.022830 0.000474 -0.000126 -0.016884 0.000006 -0.000062 7 H 0.000631 -0.000014 0.000000 -0.000074 0.000000 0.000000 8 H -0.008905 0.000524 -0.000038 0.001100 0.000000 0.000009 9 H -0.010500 0.013072 -0.000291 0.000554 0.000259 -0.001802 10 H 0.000553 0.000124 -0.000292 -0.010515 0.000259 -0.001806 11 H 0.001099 -0.000011 -0.000038 -0.008900 0.000000 0.000009 12 H -0.000074 0.000001 0.000000 0.000631 0.000000 0.000000 13 C 4.923714 0.230647 -0.058176 0.490222 0.003982 0.004888 14 O 0.230647 8.190573 0.255656 -0.039176 -0.035470 -0.050949 15 C -0.058176 0.255656 4.669070 -0.058174 0.366228 0.360619 16 C 0.490222 -0.039176 -0.058174 4.923717 0.003983 0.004888 17 H 0.003982 -0.035470 0.366228 0.003983 0.618288 -0.072752 18 H 0.004888 -0.050949 0.360619 0.004888 -0.072752 0.665552 19 O -0.039178 -0.042486 0.255653 0.230651 -0.035468 -0.050948 20 H 0.000341 -0.000028 -0.000014 0.002064 -0.000002 0.000088 21 H 0.002065 0.000029 -0.000014 0.000341 -0.000002 0.000088 22 H 0.381034 -0.036732 0.005649 -0.042178 0.000081 -0.000394 23 H -0.042178 0.002500 0.005649 0.381031 0.000081 -0.000394 19 20 21 22 23 1 C 0.000474 0.001687 -0.005866 -0.004215 0.002107 2 C -0.000389 0.002385 -0.039438 -0.018631 0.001041 3 C 0.000321 -0.034061 0.375820 0.000462 0.000286 4 C -0.004502 0.375818 -0.034060 0.000286 0.000460 5 C -0.010793 -0.039430 0.002383 0.001041 -0.018621 6 C 0.000580 -0.005860 0.001689 0.002106 -0.004214 7 H 0.000001 -0.000001 -0.000050 0.000298 0.000020 8 H -0.000011 -0.000112 -0.000655 -0.000381 -0.000034 9 H 0.000123 0.004404 -0.042566 0.000522 -0.000050 10 H 0.013086 -0.042571 0.004406 -0.000050 0.000523 11 H 0.000523 -0.000657 -0.000112 -0.000034 -0.000379 12 H -0.000014 -0.000050 -0.000001 0.000020 0.000298 13 C -0.039178 0.000341 0.002065 0.381034 -0.042178 14 O -0.042486 -0.000028 0.000029 -0.036732 0.002500 15 C 0.255653 -0.000014 -0.000014 0.005649 0.005649 16 C 0.230651 0.002064 0.000341 -0.042178 0.381031 17 H -0.035468 -0.000002 -0.000002 0.000081 0.000081 18 H -0.050948 0.000088 0.000088 -0.000394 -0.000394 19 O 8.190558 0.000029 -0.000028 0.002500 -0.036732 20 H 0.000029 0.602097 -0.012447 0.000003 -0.000059 21 H -0.000028 -0.012447 0.602093 -0.000059 0.000003 22 H 0.002500 0.000003 -0.000059 0.540700 -0.000192 23 H -0.036732 -0.000059 0.000003 -0.000192 0.540690 Mulliken charges: 1 1 C -0.110652 2 C -0.149478 3 C -0.285516 4 C -0.285535 5 C -0.149465 6 C -0.110655 7 H 0.115826 8 H 0.122809 9 H 0.146531 10 H 0.146546 11 H 0.122802 12 H 0.115828 13 C 0.074772 14 O -0.473953 15 C 0.199143 16 C 0.074774 17 H 0.150537 18 H 0.140551 19 O -0.473950 20 H 0.146374 21 H 0.146382 22 H 0.168165 23 H 0.168163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C 0.007397 4 C 0.007385 5 C -0.026664 6 C 0.005173 13 C 0.242937 14 O -0.473953 15 C 0.490232 16 C 0.242937 19 O -0.473950 APT charges: 1 1 C -0.099233 2 C 0.123539 3 C 0.068950 4 C 0.068938 5 C 0.123489 6 C -0.099143 7 H 0.001912 8 H -0.027086 9 H -0.021304 10 H -0.021292 11 H -0.027094 12 H 0.001912 13 C 0.345729 14 O -0.678473 15 C 0.788418 16 C 0.345744 17 H -0.078334 18 H -0.070689 19 O -0.678531 20 H -0.041896 21 H -0.041897 22 H 0.008168 23 H 0.008173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097321 2 C 0.096453 3 C 0.005748 4 C 0.005750 5 C 0.096395 6 C -0.097231 13 C 0.353897 14 O -0.678473 15 C 0.639395 16 C 0.353917 19 O -0.678531 Electronic spatial extent (au): = 1462.8664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3308 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3237 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3319 YYYY= -454.0202 ZZZZ= -400.8117 XXXY= -0.0009 XXXZ= -25.2473 YYYX= 0.0022 YYYZ= 0.0012 ZZZX= 1.4230 ZZZY= -0.0020 XXYY= -270.3034 XXZZ= -230.4582 YYZZ= -137.0172 XXYZ= 0.0021 YYXZ= -2.4754 ZZXY= 0.0008 N-N= 6.505347310005D+02 E-N=-2.466037958467D+03 KE= 4.958567369752D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.004 180.117 -8.211 -0.002 127.240 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 --- -528.8186 -6.6204 -0.0010 -0.0007 -0.0004 1.1371 Low frequencies --- 12.4711 98.5336 123.3603 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5950108 5.1133311 9.0032801 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 -- -528.8186 98.5288 123.3568 Red. masses -- 6.9481 4.2689 2.4726 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1088 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 4 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 5 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 6 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 7 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 8 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.01 0.00 0.03 9 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 10 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 11 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 12 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 13 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 14 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 15 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 16 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 17 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 18 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 19 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 20 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 21 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 22 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 23 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 4 5 6 A A A Frequencies -- 135.1429 173.0642 200.1022 Red. masses -- 4.5152 4.0358 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4419 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 2 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 3 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 4 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 5 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 6 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 7 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 8 1 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 9 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 10 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 11 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 12 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 13 6 -0.06 0.07 -0.09 0.02 0.00 0.09 -0.01 0.02 0.00 14 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 15 6 0.00 -0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 16 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 17 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 18 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 19 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 21 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 22 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 23 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 7 8 9 A A A Frequencies -- 244.2578 278.3723 369.6631 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 3 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 6 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 7 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 8 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 9 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 10 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 11 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 12 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 13 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 14 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 17 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 21 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 22 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 23 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 10 11 12 A A A Frequencies -- 507.8233 539.4782 592.9145 Red. masses -- 4.7175 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 -0.16 2 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.11 -0.03 -0.01 3 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 4 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 5 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.10 -0.04 0.01 6 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 7 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 8 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 9 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 10 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 11 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 12 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 13 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 14 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 17 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 19 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 20 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 21 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 22 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 23 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 13 14 15 A A A Frequencies -- 595.6406 707.3963 745.7555 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5966 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 2 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 3 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 4 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 5 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 6 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 7 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 8 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 9 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 10 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 11 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 12 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 13 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 14 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 15 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 16 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 17 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 18 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 19 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 20 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 21 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 22 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 23 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 16 17 18 A A A Frequencies -- 782.8980 811.9929 834.9240 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.10 -0.04 0.03 0.06 -0.01 0.00 2 6 0.02 -0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 3 6 0.03 -0.03 0.02 0.03 -0.02 0.03 0.02 -0.01 0.06 4 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.06 5 6 0.02 0.05 0.00 -0.02 0.06 -0.01 -0.02 0.02 -0.01 6 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 -0.06 -0.01 0.00 7 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 -0.14 0.04 -0.18 8 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 -0.17 0.05 -0.10 9 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 0.02 -0.05 10 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 0.01 0.05 11 1 -0.06 0.03 -0.08 0.47 0.14 0.25 0.17 0.05 0.10 12 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 0.14 0.04 0.18 13 6 0.01 -0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 14 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 16 6 0.01 0.02 0.00 0.08 0.07 -0.02 -0.08 -0.06 0.05 17 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 18 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 19 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 20 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 0.07 0.02 -0.15 21 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 22 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 -0.36 0.21 -0.42 23 1 -0.37 -0.21 -0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 19 20 21 A A A Frequencies -- 840.1800 855.6480 875.8251 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 2 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 0.11 0.14 -0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 4 6 0.11 -0.14 -0.10 0.05 0.06 0.08 0.02 0.01 -0.01 5 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 6 6 -0.05 -0.01 0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 7 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.13 0.01 0.10 8 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 9 1 -0.08 0.41 -0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 10 1 -0.08 -0.41 -0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 11 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 12 1 -0.03 0.02 0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 13 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 17 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 21 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 22 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 23 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 22 23 24 A A A Frequencies -- 924.8032 948.6788 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6121 48.4221 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 2 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 3 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 4 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 5 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 6 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 7 1 -0.22 -0.24 0.07 0.22 0.03 0.11 -0.24 0.10 -0.19 8 1 0.05 0.11 0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 9 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 10 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 11 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 12 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 -0.25 -0.10 -0.20 13 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 14 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 17 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 18 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 21 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 22 1 -0.01 0.10 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 23 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 25 26 27 A A A Frequencies -- 962.4946 1007.0778 1012.0947 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9704 19.6783 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 -0.08 0.06 0.05 2 6 0.01 0.10 0.02 -0.02 0.03 -0.04 0.05 -0.09 0.04 3 6 0.02 -0.04 0.06 0.01 -0.02 0.01 0.02 0.03 -0.08 4 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 -0.02 0.03 0.08 5 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 6 6 0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 0.06 -0.05 7 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 0.15 -0.02 0.27 8 1 -0.13 0.11 0.01 0.23 0.00 0.02 -0.49 0.00 -0.33 9 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 -0.05 10 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 0.05 11 1 0.13 0.11 -0.01 0.23 0.00 0.02 0.49 0.00 0.34 12 1 -0.51 -0.13 -0.33 -0.09 -0.01 -0.04 -0.15 -0.02 -0.27 13 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 0.02 -0.02 0.01 14 8 0.00 0.02 0.00 0.05 0.17 -0.02 -0.01 0.01 0.00 15 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 16 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 -0.02 -0.02 -0.01 17 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 -0.02 0.00 18 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 8 0.00 0.02 0.00 0.05 -0.16 -0.02 0.01 0.01 0.00 20 1 0.06 -0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 0.06 21 1 -0.06 -0.07 0.12 -0.04 -0.12 0.00 0.01 0.05 -0.06 22 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 -0.08 0.01 -0.05 23 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 0.08 0.01 0.05 28 29 30 A A A Frequencies -- 1022.2364 1053.6334 1071.1438 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1914 5.9461 96.9414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 2 6 0.05 0.13 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 3 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 4 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 5 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 6 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 7 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 8 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 9 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 10 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 11 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 12 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 13 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 14 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 15 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 16 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 17 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 18 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 19 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 20 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 21 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 22 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 23 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 31 32 33 A A A Frequencies -- 1095.3070 1111.4543 1158.1969 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6397 0.6254 6.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 3 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 4 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 5 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 6 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 8 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 9 1 0.01 -0.05 0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 10 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 11 1 0.04 0.03 0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 12 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 13 6 -0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 14 8 0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 15 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 16 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 17 1 0.00 -0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 18 1 0.00 -0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 19 8 -0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 20 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 21 1 0.05 0.01 -0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 22 1 -0.58 0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 23 1 0.58 0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 1184.5434 1184.7837 1206.1946 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0208 0.0018 208.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 2 6 -0.02 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 3 6 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 4 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 5 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 6 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.00 7 1 0.17 0.38 -0.15 -0.16 -0.36 0.15 0.10 0.23 -0.09 8 1 -0.18 -0.02 0.37 0.29 0.05 -0.46 -0.10 0.00 0.18 9 1 0.06 -0.28 -0.19 -0.01 0.06 0.04 -0.02 0.01 0.02 10 1 0.06 0.28 -0.19 0.01 0.06 -0.04 -0.02 -0.01 0.02 11 1 -0.18 0.02 0.37 -0.29 0.05 0.46 -0.10 0.00 0.18 12 1 0.17 -0.38 -0.15 0.16 -0.36 -0.15 0.10 -0.23 -0.09 13 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 14 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 17 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 18 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 20 1 -0.02 -0.03 0.05 0.01 0.10 -0.05 0.07 0.27 -0.20 21 1 -0.02 0.03 0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 22 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 0.31 -0.18 23 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 -0.31 -0.18 37 38 39 A A A Frequencies -- 1208.1325 1236.3044 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3003 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.02 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.02 5 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 7 1 0.00 -0.01 0.00 0.05 0.14 -0.05 -0.02 -0.02 0.00 8 1 0.01 0.00 -0.01 -0.10 0.02 0.03 0.01 0.01 -0.04 9 1 0.00 -0.01 0.00 -0.06 0.22 0.21 -0.07 0.40 0.14 10 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 11 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 -0.01 0.01 0.04 12 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 0.02 -0.02 0.00 13 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 14 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 15 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 17 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 19 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.10 0.41 -0.33 -0.04 -0.51 0.21 21 1 0.00 0.01 0.00 0.10 -0.41 -0.33 0.04 -0.51 -0.21 22 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 23 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 40 41 42 A A A Frequencies -- 1307.2836 1318.7116 1371.3559 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 2 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 3 6 0.00 0.00 0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 4 6 0.00 0.00 -0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 5 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 6 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 7 1 -0.01 -0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 8 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 9 1 -0.01 0.04 0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 10 1 0.01 0.04 -0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 11 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 12 1 0.01 -0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 13 6 0.06 0.06 -0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 14 8 0.01 -0.03 -0.03 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 -0.01 0.00 0.00 0.00 17 1 0.00 0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 18 1 0.00 0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 8 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.01 -0.05 0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.18 21 1 0.01 -0.05 -0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 22 1 -0.38 -0.46 0.23 0.16 0.08 -0.04 0.00 0.00 0.00 23 1 0.38 -0.46 -0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4386 1453.8211 1464.5507 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0476 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 4 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 6 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 7 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 8 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 9 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 10 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 11 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 12 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 13 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 14 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 15 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 17 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 18 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 20 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 21 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 22 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 23 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 46 47 48 A A A Frequencies -- 1482.8111 1521.1473 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0266 1.3330 6.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 2 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 3 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 4 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 5 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 6 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 7 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 8 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 10 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 11 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 12 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 13 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 17 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 18 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 21 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 22 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 23 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 49 50 51 A A A Frequencies -- 1559.5853 1583.0468 1601.7118 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2860 1.6183 5.5133 IR Inten -- 8.0770 7.1230 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 2 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.14 0.08 -0.17 3 6 -0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 4 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 5 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 6 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 7 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 8 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 9 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 0.04 -0.01 0.23 10 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 11 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 12 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.45 0.04 13 6 0.00 0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 0.11 -0.07 -0.09 21 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 -0.11 -0.06 0.09 22 1 -0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 23 1 -0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 52 53 54 A A A Frequencies -- 3017.4177 3020.9051 3036.3405 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5769 106.6211 72.4743 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 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 4 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 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 0.00 0.00 0.00 0.02 0.00 9 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 10 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.03 0.00 -0.06 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 -0.52 0.00 -0.11 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 21 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2203 3069.1130 3087.3808 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5366 7.6583 35.9174 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 -0.06 -0.02 0.01 -0.06 -0.02 0.00 4 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 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 -0.02 0.00 0.00 -0.03 0.00 9 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 10 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 11 1 0.00 0.01 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 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 18 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 21 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4892 3159.2505 3171.8837 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7972 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 2 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 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 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 6 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 7 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 8 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 9 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 10 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 11 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 12 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 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 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8077 3290.9068 3307.6454 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7684 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 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 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 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 -0.05 0.02 0.04 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 23 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 ------------------- - 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 -- 944.861491782.018181902.34687 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00003 Z 0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.0 (Joules/Mol) 121.69933 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.48 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429100D-73 -73.367442 -168.934778 Total V=0 0.689731D+16 15.838680 36.469909 Vib (Bot) 0.908547D-87 -87.041653 -200.420812 Vib (Bot) 1 0.208351D+01 0.318795 0.734053 Vib (Bot) 2 0.165533D+01 0.218885 0.504002 Vib (Bot) 3 0.150654D+01 0.177979 0.409813 Vib (Bot) 4 0.116328D+01 0.065686 0.151247 Vib (Bot) 5 0.996428D+00 -0.001554 -0.003578 Vib (Bot) 6 0.801193D+00 -0.096263 -0.221654 Vib (Bot) 7 0.691256D+00 -0.160361 -0.369245 Vib (Bot) 8 0.492613D+00 -0.307494 -0.708031 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135105 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146039D+03 2.164469 4.983875 Vib (V=0) 1 0.264266D+01 0.422042 0.971787 Vib (V=0) 2 0.222920D+01 0.348149 0.801642 Vib (V=0) 3 0.208734D+01 0.319593 0.735891 Vib (V=0) 4 0.176619D+01 0.247037 0.568823 Vib (V=0) 5 0.161484D+01 0.208130 0.479236 Vib (V=0) 6 0.144441D+01 0.159690 0.367701 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640666D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004163 0.000000553 -0.000001735 2 6 -0.000004795 -0.000000495 0.000001006 3 6 0.000000457 0.000000011 0.000003977 4 6 -0.000000340 0.000001174 -0.000001315 5 6 0.000003087 -0.000004050 -0.000001526 6 6 -0.000004034 0.000001914 0.000005045 7 1 -0.000000533 0.000000326 -0.000000259 8 1 0.000001466 -0.000000171 -0.000001253 9 1 0.000000855 -0.000000966 -0.000002297 10 1 -0.000000192 0.000000826 0.000002580 11 1 -0.000001404 -0.000000325 -0.000001634 12 1 -0.000000756 -0.000000055 -0.000000680 13 6 0.000008805 -0.000002905 0.000000894 14 8 -0.000002164 -0.000002576 -0.000002277 15 6 -0.000003276 0.000001436 0.000000335 16 6 -0.000002534 0.000001475 -0.000002338 17 1 0.000000346 0.000000604 -0.000000177 18 1 -0.000000283 0.000000543 -0.000001464 19 8 -0.000000777 0.000003907 0.000001905 20 1 0.000001389 0.000000493 -0.000000284 21 1 -0.000001459 -0.000000298 0.000001308 22 1 0.000000560 -0.000000710 -0.000000745 23 1 0.000001420 -0.000000713 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008805 RMS 0.000002173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004827 RMS 0.000000896 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R6 R15 D82 D80 D74 1 0.56541 0.56534 0.16959 -0.16958 -0.14496 D98 D81 D77 R20 D1 1 0.14494 0.11839 -0.11836 -0.11436 0.11054 Angle between quadratic step and forces= 74.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009193 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R7 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R8 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R14 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R15 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 4.44126 0.00000 0.00000 -0.00010 -0.00010 4.44116 R18 4.44079 0.00000 0.00000 0.00037 0.00037 4.44116 R19 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R23 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R27 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A7 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A8 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A9 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A10 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A11 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A12 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A13 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A14 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A15 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A16 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A17 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A18 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A19 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A20 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A21 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A22 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A23 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A24 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A25 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A26 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A27 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A28 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A29 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A30 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A31 2.15558 0.00000 0.00000 0.00010 0.00010 2.15568 A32 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A33 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A34 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A36 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A39 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A40 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A41 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A42 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A43 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A44 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A45 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A46 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A47 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A48 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A49 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A50 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A51 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A52 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A53 1.82401 0.00000 0.00000 -0.00003 -0.00003 1.82398 A54 1.82386 0.00000 0.00000 0.00013 0.00013 1.82398 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D2 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D3 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D4 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D5 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D6 -1.75991 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90002 D9 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 0.56942 0.00000 0.00000 -0.00021 -0.00021 0.56921 D12 2.75027 0.00000 0.00000 -0.00023 -0.00023 2.75004 D13 -1.53574 0.00000 0.00000 -0.00023 -0.00023 -1.53597 D14 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D15 -0.83104 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D16 1.16615 0.00000 0.00000 -0.00014 -0.00014 1.16600 D17 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D18 0.95877 0.00000 0.00000 -0.00013 -0.00013 0.95864 D19 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D20 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D21 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D22 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D23 -0.90158 0.00000 0.00000 0.00003 0.00003 -0.90154 D24 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D25 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D26 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D27 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D28 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87103 D29 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D30 2.15967 0.00000 0.00000 0.00032 0.00032 2.15999 D31 -2.08950 0.00000 0.00000 0.00032 0.00032 -2.08919 D32 -2.16031 0.00000 0.00000 0.00031 0.00031 -2.16000 D33 -0.00037 0.00000 0.00000 0.00036 0.00036 0.00000 D34 2.03364 0.00000 0.00000 0.00036 0.00036 2.03401 D35 2.08887 0.00000 0.00000 0.00031 0.00031 2.08918 D36 -2.03438 0.00000 0.00000 0.00036 0.00036 -2.03402 D37 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D38 -1.77111 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D39 0.42048 0.00000 0.00000 -0.00016 -0.00016 0.42032 D40 2.49239 0.00000 0.00000 -0.00015 -0.00015 2.49224 D41 -0.56900 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D42 3.01217 0.00000 0.00000 -0.00017 -0.00017 3.01200 D43 1.22232 0.00000 0.00000 -0.00014 -0.00014 1.22219 D44 -2.74979 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D45 0.83137 0.00000 0.00000 -0.00020 -0.00020 0.83118 D46 -0.95848 0.00000 0.00000 -0.00016 -0.00016 -0.95864 D47 1.53622 0.00000 0.00000 -0.00024 -0.00024 1.53598 D48 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D49 -2.95565 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D50 -0.42001 0.00000 0.00000 -0.00030 -0.00030 -0.42031 D51 1.77151 0.00000 0.00000 -0.00027 -0.00027 1.77124 D52 -2.49193 0.00000 0.00000 -0.00030 -0.00030 -2.49223 D53 0.60087 0.00000 0.00000 0.00005 0.00005 0.60092 D54 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D55 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D56 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D57 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D58 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D59 -1.13280 0.00000 0.00000 0.00005 0.00005 -1.13274 D60 0.90146 0.00000 0.00000 0.00008 0.00008 0.90154 D61 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D62 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D63 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D64 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D65 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D66 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D67 0.87098 0.00000 0.00000 0.00005 0.00005 0.87102 D68 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D69 1.26758 0.00000 0.00000 0.00019 0.00019 1.26777 D70 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D71 -1.26805 0.00000 0.00000 0.00028 0.00028 -1.26777 D72 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 D73 -0.09889 0.00000 0.00000 -0.00004 -0.00004 -0.09893 D74 -2.69573 0.00000 0.00000 -0.00007 -0.00007 -2.69579 D75 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D76 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D77 1.76582 0.00000 0.00000 -0.00003 -0.00003 1.76578 D78 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D81 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D82 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D83 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D84 2.24086 0.00000 0.00000 0.00006 0.00006 2.24092 D85 -1.92726 0.00000 0.00000 0.00006 0.00006 -1.92720 D86 0.15834 0.00000 0.00000 0.00005 0.00005 0.15839 D87 0.48231 0.00000 0.00000 0.00000 0.00000 0.48232 D88 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D89 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D90 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D91 -1.57646 0.00000 0.00000 0.00001 0.00001 -1.57646 D92 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D93 -0.15834 0.00000 0.00000 -0.00005 -0.00005 -0.15839 D94 -2.24087 0.00000 0.00000 -0.00005 -0.00005 -2.24092 D95 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D96 -1.91000 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D97 0.09890 0.00000 0.00000 0.00002 0.00002 0.09892 D98 2.69579 0.00000 0.00000 0.00001 0.00001 2.69580 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.480484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3155 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5582 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0989 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0989 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3157 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R17 R(9,18) 2.3502 -DE/DX = 0.0 ! ! R18 R(10,18) 2.35 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3929 -DE/DX = 0.0 ! ! R20 R(13,16) 1.3892 -DE/DX = 0.0 ! ! R21 R(13,22) 1.0773 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4244 -DE/DX = 0.0 ! ! R23 R(15,17) 1.098 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,19) 1.4244 -DE/DX = 0.0 ! ! R26 R(16,19) 1.3929 -DE/DX = 0.0 ! ! R27 R(16,23) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2863 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2486 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.2228 -DE/DX = 0.0 ! ! A6 A(1,2,13) 98.9721 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5325 -DE/DX = 0.0 ! ! A8 A(3,2,13) 93.7275 -DE/DX = 0.0 ! ! A9 A(8,2,13) 99.6491 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7312 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.494 -DE/DX = 0.0 ! ! A12 A(2,3,21) 107.6833 -DE/DX = 0.0 ! ! A13 A(4,3,9) 111.6644 -DE/DX = 0.0 ! ! A14 A(4,3,21) 109.2789 -DE/DX = 0.0 ! ! A15 A(9,3,21) 105.6695 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.7299 -DE/DX = 0.0 ! ! A17 A(3,4,10) 111.6655 -DE/DX = 0.0 ! ! A18 A(3,4,20) 109.2795 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.49 -DE/DX = 0.0 ! ! A20 A(5,4,20) 107.6878 -DE/DX = 0.0 ! ! A21 A(10,4,20) 105.6688 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.2529 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5329 -DE/DX = 0.0 ! ! A24 A(4,5,16) 93.7165 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.2216 -DE/DX = 0.0 ! ! A26 A(6,5,16) 98.9688 -DE/DX = 0.0 ! ! A27 A(11,5,16) 99.6558 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.4544 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7792 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.2855 -DE/DX = 0.0 ! ! A31 A(3,9,18) 123.5054 -DE/DX = 0.0 ! ! A32 A(4,10,18) 123.5194 -DE/DX = 0.0 ! ! A33 A(2,13,14) 106.886 -DE/DX = 0.0 ! ! A34 A(2,13,16) 106.8175 -DE/DX = 0.0 ! ! A35 A(2,13,22) 88.4756 -DE/DX = 0.0 ! ! A36 A(14,13,16) 108.993 -DE/DX = 0.0 ! ! A37 A(14,13,22) 114.2774 -DE/DX = 0.0 ! ! A38 A(16,13,22) 127.1113 -DE/DX = 0.0 ! ! A39 A(13,14,15) 106.8821 -DE/DX = 0.0 ! ! A40 A(14,15,17) 109.7874 -DE/DX = 0.0 ! ! A41 A(14,15,18) 109.8869 -DE/DX = 0.0 ! ! A42 A(14,15,19) 107.3905 -DE/DX = 0.0 ! ! A43 A(17,15,18) 110.0604 -DE/DX = 0.0 ! ! A44 A(17,15,19) 109.7872 -DE/DX = 0.0 ! ! A45 A(18,15,19) 109.887 -DE/DX = 0.0 ! ! A46 A(5,16,13) 106.8151 -DE/DX = 0.0 ! ! A47 A(5,16,19) 106.889 -DE/DX = 0.0 ! ! A48 A(5,16,23) 88.4733 -DE/DX = 0.0 ! ! A49 A(13,16,19) 108.9919 -DE/DX = 0.0 ! ! A50 A(13,16,23) 127.1134 -DE/DX = 0.0 ! ! A51 A(19,16,23) 114.2779 -DE/DX = 0.0 ! ! A52 A(9,18,10) 60.479 -DE/DX = 0.0 ! ! A53 A(9,18,15) 104.5083 -DE/DX = 0.0 ! ! A54 A(10,18,15) 104.4992 -DE/DX = 0.0 ! ! A55 A(15,19,16) 106.8825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.4336 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.6781 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 65.2532 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 159.4776 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 5.5893 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -100.8356 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -166.1632 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 166.1601 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 32.6255 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 157.5786 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -87.9912 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -172.5681 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -47.615 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 66.8152 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -70.0195 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 54.9337 -DE/DX = 0.0 ! ! D19 D(13,2,3,21) 169.3638 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -173.08 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -56.5246 -DE/DX = 0.0 ! ! D22 D(1,2,13,22) 71.9745 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) -51.6565 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 64.8989 -DE/DX = 0.0 ! ! D25 D(3,2,13,22) -166.6019 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) 65.0367 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -178.4079 -DE/DX = 0.0 ! ! D28 D(8,2,13,22) -49.9088 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0155 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 123.74 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -119.7197 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -123.7766 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.021 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 116.5193 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 119.6833 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -116.5612 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) -0.0209 -DE/DX = 0.0 ! ! D38 D(2,3,9,18) -101.4769 -DE/DX = 0.0 ! ! D39 D(4,3,9,18) 24.0919 -DE/DX = 0.0 ! ! D40 D(21,3,9,18) 142.8035 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) -32.6011 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) 172.5846 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) 70.034 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -157.5516 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 47.6341 -DE/DX = 0.0 ! ! D46 D(10,4,5,16) -54.9166 -DE/DX = 0.0 ! ! D47 D(20,4,5,6) 88.0187 -DE/DX = 0.0 ! ! D48 D(20,4,5,11) -66.7956 -DE/DX = 0.0 ! ! D49 D(20,4,5,16) -169.3463 -DE/DX = 0.0 ! ! D50 D(3,4,10,18) -24.0648 -DE/DX = 0.0 ! ! D51 D(5,4,10,18) 101.5002 -DE/DX = 0.0 ! ! D52 D(20,4,10,18) -142.7773 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 34.4275 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -159.4827 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) -171.6755 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) -5.5857 -DE/DX = 0.0 ! ! D57 D(16,5,6,1) -65.2451 -DE/DX = 0.0 ! ! D58 D(16,5,6,12) 100.8447 -DE/DX = 0.0 ! ! D59 D(4,5,16,13) -64.9044 -DE/DX = 0.0 ! ! D60 D(4,5,16,19) 51.6501 -DE/DX = 0.0 ! ! D61 D(4,5,16,23) 166.5956 -DE/DX = 0.0 ! ! D62 D(6,5,16,13) 56.5204 -DE/DX = 0.0 ! ! D63 D(6,5,16,19) 173.0749 -DE/DX = 0.0 ! ! D64 D(6,5,16,23) -71.9796 -DE/DX = 0.0 ! ! D65 D(11,5,16,13) 178.4034 -DE/DX = 0.0 ! ! D66 D(11,5,16,19) -65.0421 -DE/DX = 0.0 ! ! D67 D(11,5,16,23) 49.9034 -DE/DX = 0.0 ! ! D68 D(3,9,18,10) -26.0384 -DE/DX = 0.0 ! ! D69 D(3,9,18,15) 72.6271 -DE/DX = 0.0 ! ! D70 D(4,10,18,9) 26.027 -DE/DX = 0.0 ! ! D71 D(4,10,18,15) -72.6539 -DE/DX = 0.0 ! ! D72 D(2,13,14,15) 109.4373 -DE/DX = 0.0 ! ! D73 D(16,13,14,15) -5.6659 -DE/DX = 0.0 ! ! D74 D(22,13,14,15) -154.4538 -DE/DX = 0.0 ! ! D75 D(2,13,16,5) 0.0013 -DE/DX = 0.0 ! ! D76 D(2,13,16,19) -115.1479 -DE/DX = 0.0 ! ! D77 D(2,13,16,23) 101.1738 -DE/DX = 0.0 ! ! D78 D(14,13,16,5) 115.1487 -DE/DX = 0.0 ! ! D79 D(14,13,16,19) -0.0005 -DE/DX = 0.0 ! ! D80 D(14,13,16,23) -143.6788 -DE/DX = 0.0 ! ! D81 D(22,13,16,5) -101.1755 -DE/DX = 0.0 ! ! D82 D(22,13,16,19) 143.6754 -DE/DX = 0.0 ! ! D83 D(22,13,16,23) -0.003 -DE/DX = 0.0 ! ! D84 D(13,14,15,17) 128.3918 -DE/DX = 0.0 ! ! D85 D(13,14,15,18) -110.4238 -DE/DX = 0.0 ! ! D86 D(13,14,15,19) 9.0721 -DE/DX = 0.0 ! ! D87 D(14,15,18,9) 27.6346 -DE/DX = 0.0 ! ! D88 D(14,15,18,10) 90.3251 -DE/DX = 0.0 ! ! D89 D(17,15,18,9) 148.655 -DE/DX = 0.0 ! ! D90 D(17,15,18,10) -148.6546 -DE/DX = 0.0 ! ! D91 D(19,15,18,9) -90.3248 -DE/DX = 0.0 ! ! D92 D(19,15,18,10) -27.6343 -DE/DX = 0.0 ! ! D93 D(14,15,19,16) -9.0724 -DE/DX = 0.0 ! ! D94 D(17,15,19,16) -128.3923 -DE/DX = 0.0 ! ! D95 D(18,15,19,16) 110.4233 -DE/DX = 0.0 ! ! D96 D(5,16,19,15) -109.4348 -DE/DX = 0.0 ! ! D97 D(13,16,19,15) 5.6666 -DE/DX = 0.0 ! ! D98 D(23,16,19,15) 154.4573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C9H12O2|KK3015|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.1184814494,-0.7029770208,-0.6 576515106|C,1.1762484422,-1.364396654,0.1152537212|C,0.7294821307,-0.7 801274423,1.4398765507|C,0.7290740697,0.7780497065,1.4411342211|C,1.17 58959737,1.3646585665,0.1175679759|C,2.1183051526,0.7047770991,-0.6564 465717|H,2.684132634,-1.2427703767,-1.4146569221|H,1.0741170281,-2.444 5013569,0.0203001952|H,-0.2533136777,-1.1850422596,1.7051742518|H,-0.2 540213975,1.1820390524,1.7067213134|H,1.073496244,2.444894504,0.024404 1428|H,2.6838466353,1.2460079927,-1.4125061381|C,-0.7396964645,-0.6939 544744,-0.998858193|O,-1.8229345231,-1.1481199879,-0.2501952051|C,-2.4 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EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 10 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:30:11 2018.