Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4300. 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 04-Jun-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_mini misation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02353 0.82437 -0.40294 H -1.74376 1.21966 0.34262 H -1.09126 1.49435 -1.28615 C 0.3805 0.81451 0.17505 C 0.98321 2.12796 0.70431 H 0.72229 2.32952 1.7644 C 2.48777 1.94028 0.47714 H 3.00368 2.88712 0.22699 H 2.97811 1.58167 1.4029 C 2.59662 0.9247 -0.67748 H 2.8781 1.42097 -1.63526 O 1.25989 0.42164 -0.92531 C 3.49162 -0.30725 -0.43938 H 3.66825 -0.81761 -1.41798 Br 5.28517 0.34173 0.11244 C 2.97161 -1.31658 0.57825 H 2.73495 -0.81957 1.54063 H 3.76374 -2.06216 0.83132 C 1.77171 -2.07589 0.04333 H 1.59978 -2.00004 -1.0366 C 0.62179 -2.43935 0.95041 H 0.67426 -2.17145 2.01242 O 1.62031 -3.43722 0.56419 C -1.40697 -0.60825 -0.81901 H -0.63691 -1.03404 -1.50517 C -0.80848 -2.66564 0.45359 O -1.46864 -1.38333 0.40504 C -2.77081 -0.63112 -1.46701 H -2.77118 -0.56586 -2.55904 C -3.88769 -0.71221 -0.79722 C -5.0029 -0.77909 -0.13491 H -5.51696 -1.69151 0.15447 Br -5.89913 0.80029 0.43793 H 0.46732 0.03147 0.96746 Cl 0.38814 3.52519 -0.24162 C -0.90016 -3.4745 -0.82667 H -1.94162 -3.71192 -1.07475 H -0.46609 -2.95629 -1.69078 H -0.34769 -4.42187 -0.72084 H -1.40307 -3.15178 1.27184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1094 estimate D2E/DX2 ! ! R2 R(1,3) 1.1106 estimate D2E/DX2 ! ! R3 R(1,4) 1.5184 estimate D2E/DX2 ! ! R4 R(1,24) 1.5403 estimate D2E/DX2 ! ! R5 R(4,5) 1.539 estimate D2E/DX2 ! ! R6 R(4,12) 1.4623 estimate D2E/DX2 ! ! R7 R(4,34) 1.1174 estimate D2E/DX2 ! ! R8 R(5,6) 1.1102 estimate D2E/DX2 ! ! R9 R(5,7) 1.5331 estimate D2E/DX2 ! ! R10 R(5,35) 1.7892 estimate D2E/DX2 ! ! R11 R(7,8) 1.1069 estimate D2E/DX2 ! ! R12 R(7,9) 1.1073 estimate D2E/DX2 ! ! R13 R(7,10) 1.5416 estimate D2E/DX2 ! ! R14 R(10,11) 1.1148 estimate D2E/DX2 ! ! R15 R(10,12) 1.4496 estimate D2E/DX2 ! ! R16 R(10,13) 1.5412 estimate D2E/DX2 ! ! R17 R(13,14) 1.1177 estimate D2E/DX2 ! ! R18 R(13,15) 1.9856 estimate D2E/DX2 ! ! R19 R(13,16) 1.5247 estimate D2E/DX2 ! ! R20 R(16,17) 1.1087 estimate D2E/DX2 ! ! R21 R(16,18) 1.1169 estimate D2E/DX2 ! ! R22 R(16,19) 1.5174 estimate D2E/DX2 ! ! R23 R(19,20) 1.0962 estimate D2E/DX2 ! ! R24 R(19,21) 1.509 estimate D2E/DX2 ! ! R25 R(19,23) 1.4654 estimate D2E/DX2 ! ! R26 R(21,22) 1.0965 estimate D2E/DX2 ! ! R27 R(21,23) 1.4635 estimate D2E/DX2 ! ! R28 R(21,26) 1.5309 estimate D2E/DX2 ! ! R29 R(24,25) 1.1158 estimate D2E/DX2 ! ! R30 R(24,27) 1.4501 estimate D2E/DX2 ! ! R31 R(24,28) 1.5101 estimate D2E/DX2 ! ! R32 R(26,27) 1.4431 estimate D2E/DX2 ! ! R33 R(26,36) 1.5171 estimate D2E/DX2 ! ! R34 R(26,40) 1.1222 estimate D2E/DX2 ! ! R35 R(28,29) 1.094 estimate D2E/DX2 ! ! R36 R(28,30) 1.3048 estimate D2E/DX2 ! ! R37 R(30,31) 1.2988 estimate D2E/DX2 ! ! R38 R(31,32) 1.0865 estimate D2E/DX2 ! ! R39 R(31,33) 1.9042 estimate D2E/DX2 ! ! R40 R(36,37) 1.0966 estimate D2E/DX2 ! ! R41 R(36,38) 1.0971 estimate D2E/DX2 ! ! R42 R(36,39) 1.1018 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.2531 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2915 estimate D2E/DX2 ! ! A3 A(2,1,24) 110.5675 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.286 estimate D2E/DX2 ! ! A5 A(3,1,24) 109.3339 estimate D2E/DX2 ! ! A6 A(4,1,24) 109.0856 estimate D2E/DX2 ! ! A7 A(1,4,5) 119.1766 estimate D2E/DX2 ! ! A8 A(1,4,12) 105.7467 estimate D2E/DX2 ! ! A9 A(1,4,34) 110.2637 estimate D2E/DX2 ! ! A10 A(5,4,12) 104.628 estimate D2E/DX2 ! ! A11 A(5,4,34) 108.8901 estimate D2E/DX2 ! ! A12 A(12,4,34) 107.3747 estimate D2E/DX2 ! ! A13 A(4,5,6) 113.0348 estimate D2E/DX2 ! ! A14 A(4,5,7) 103.2321 estimate D2E/DX2 ! ! A15 A(4,5,35) 110.7572 estimate D2E/DX2 ! ! A16 A(6,5,7) 113.226 estimate D2E/DX2 ! ! A17 A(6,5,35) 106.5522 estimate D2E/DX2 ! ! A18 A(7,5,35) 110.0996 estimate D2E/DX2 ! ! A19 A(5,7,8) 112.7161 estimate D2E/DX2 ! ! A20 A(5,7,9) 110.5078 estimate D2E/DX2 ! ! A21 A(5,7,10) 105.1248 estimate D2E/DX2 ! ! A22 A(8,7,9) 105.0454 estimate D2E/DX2 ! ! A23 A(8,7,10) 111.1837 estimate D2E/DX2 ! ! A24 A(9,7,10) 112.4313 estimate D2E/DX2 ! ! A25 A(7,10,11) 111.5949 estimate D2E/DX2 ! ! A26 A(7,10,12) 106.9515 estimate D2E/DX2 ! ! A27 A(7,10,13) 116.8649 estimate D2E/DX2 ! ! A28 A(11,10,12) 103.9121 estimate D2E/DX2 ! ! A29 A(11,10,13) 109.9944 estimate D2E/DX2 ! ! A30 A(12,10,13) 106.5292 estimate D2E/DX2 ! ! A31 A(4,12,10) 109.4306 estimate D2E/DX2 ! ! A32 A(10,13,14) 108.7524 estimate D2E/DX2 ! ! A33 A(10,13,15) 107.8314 estimate D2E/DX2 ! ! A34 A(10,13,16) 115.7344 estimate D2E/DX2 ! ! A35 A(14,13,15) 104.4665 estimate D2E/DX2 ! ! A36 A(14,13,16) 109.6323 estimate D2E/DX2 ! ! A37 A(15,13,16) 109.8132 estimate D2E/DX2 ! ! A38 A(13,16,17) 110.8174 estimate D2E/DX2 ! ! A39 A(13,16,18) 110.564 estimate D2E/DX2 ! ! A40 A(13,16,19) 111.449 estimate D2E/DX2 ! ! A41 A(17,16,18) 104.7122 estimate D2E/DX2 ! ! A42 A(17,16,19) 111.1947 estimate D2E/DX2 ! ! A43 A(18,16,19) 107.8586 estimate D2E/DX2 ! ! A44 A(16,19,20) 115.8943 estimate D2E/DX2 ! ! A45 A(16,19,21) 120.7436 estimate D2E/DX2 ! ! A46 A(16,19,23) 114.9145 estimate D2E/DX2 ! ! A47 A(20,19,21) 119.2976 estimate D2E/DX2 ! ! A48 A(20,19,23) 113.469 estimate D2E/DX2 ! ! A49 A(19,21,22) 119.1348 estimate D2E/DX2 ! ! A50 A(19,21,26) 123.5354 estimate D2E/DX2 ! ! A51 A(22,21,23) 112.9245 estimate D2E/DX2 ! ! A52 A(22,21,26) 113.2737 estimate D2E/DX2 ! ! A53 A(23,21,26) 116.8068 estimate D2E/DX2 ! ! A54 A(1,24,25) 110.4397 estimate D2E/DX2 ! ! A55 A(1,24,27) 106.2422 estimate D2E/DX2 ! ! A56 A(1,24,28) 110.7826 estimate D2E/DX2 ! ! A57 A(25,24,27) 110.1485 estimate D2E/DX2 ! ! A58 A(25,24,28) 110.7086 estimate D2E/DX2 ! ! A59 A(27,24,28) 108.4032 estimate D2E/DX2 ! ! A60 A(21,26,27) 107.8763 estimate D2E/DX2 ! ! A61 A(21,26,36) 114.1493 estimate D2E/DX2 ! ! A62 A(21,26,40) 108.8085 estimate D2E/DX2 ! ! A63 A(27,26,36) 114.6903 estimate D2E/DX2 ! ! A64 A(27,26,40) 99.6187 estimate D2E/DX2 ! ! A65 A(36,26,40) 110.6284 estimate D2E/DX2 ! ! A66 A(24,27,26) 118.9397 estimate D2E/DX2 ! ! A67 A(24,28,29) 115.324 estimate D2E/DX2 ! ! A68 A(24,28,30) 123.6222 estimate D2E/DX2 ! ! A69 A(29,28,30) 121.052 estimate D2E/DX2 ! ! A70 A(30,31,32) 125.826 estimate D2E/DX2 ! ! A71 A(30,31,33) 120.9871 estimate D2E/DX2 ! ! A72 A(32,31,33) 113.1862 estimate D2E/DX2 ! ! A73 A(26,36,37) 111.3288 estimate D2E/DX2 ! ! A74 A(26,36,38) 112.8866 estimate D2E/DX2 ! ! A75 A(26,36,39) 110.308 estimate D2E/DX2 ! ! A76 A(37,36,38) 107.4479 estimate D2E/DX2 ! ! A77 A(37,36,39) 108.1672 estimate D2E/DX2 ! ! A78 A(38,36,39) 106.4634 estimate D2E/DX2 ! ! A79 L(28,30,31,40,-1) 180.5767 estimate D2E/DX2 ! ! A80 L(28,30,31,40,-2) 179.6736 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -56.6666 estimate D2E/DX2 ! ! D2 D(2,1,4,12) -173.9217 estimate D2E/DX2 ! ! D3 D(2,1,4,34) 70.3037 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.9983 estimate D2E/DX2 ! ! D5 D(3,1,4,12) -56.2569 estimate D2E/DX2 ! ! D6 D(3,1,4,34) -172.0314 estimate D2E/DX2 ! ! D7 D(24,1,4,5) -178.2859 estimate D2E/DX2 ! ! D8 D(24,1,4,12) 64.459 estimate D2E/DX2 ! ! D9 D(24,1,4,34) -51.3156 estimate D2E/DX2 ! ! D10 D(2,1,24,25) -175.4338 estimate D2E/DX2 ! ! D11 D(2,1,24,27) -55.9977 estimate D2E/DX2 ! ! D12 D(2,1,24,28) 61.5362 estimate D2E/DX2 ! ! D13 D(3,1,24,25) 67.9217 estimate D2E/DX2 ! ! D14 D(3,1,24,27) -172.6422 estimate D2E/DX2 ! ! D15 D(3,1,24,28) -55.1083 estimate D2E/DX2 ! ! D16 D(4,1,24,25) -53.982 estimate D2E/DX2 ! ! D17 D(4,1,24,27) 65.4541 estimate D2E/DX2 ! ! D18 D(4,1,24,28) -177.012 estimate D2E/DX2 ! ! D19 D(1,4,5,6) 86.7342 estimate D2E/DX2 ! ! D20 D(1,4,5,7) -150.569 estimate D2E/DX2 ! ! D21 D(1,4,5,35) -32.7518 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -155.4284 estimate D2E/DX2 ! ! D23 D(12,4,5,7) -32.7316 estimate D2E/DX2 ! ! D24 D(12,4,5,35) 85.0855 estimate D2E/DX2 ! ! D25 D(34,4,5,6) -40.8775 estimate D2E/DX2 ! ! D26 D(34,4,5,7) 81.8192 estimate D2E/DX2 ! ! D27 D(34,4,5,35) -160.3636 estimate D2E/DX2 ! ! D28 D(1,4,12,10) 155.3951 estimate D2E/DX2 ! ! D29 D(5,4,12,10) 28.7345 estimate D2E/DX2 ! ! D30 D(34,4,12,10) -86.8768 estimate D2E/DX2 ! ! D31 D(4,5,7,8) 146.2314 estimate D2E/DX2 ! ! D32 D(4,5,7,9) -96.5721 estimate D2E/DX2 ! ! D33 D(4,5,7,10) 24.9691 estimate D2E/DX2 ! ! D34 D(6,5,7,8) -91.1994 estimate D2E/DX2 ! ! D35 D(6,5,7,9) 25.9971 estimate D2E/DX2 ! ! D36 D(6,5,7,10) 147.5383 estimate D2E/DX2 ! ! D37 D(35,5,7,8) 27.9545 estimate D2E/DX2 ! ! D38 D(35,5,7,9) 145.151 estimate D2E/DX2 ! ! D39 D(35,5,7,10) -93.3078 estimate D2E/DX2 ! ! D40 D(5,7,10,11) 104.4878 estimate D2E/DX2 ! ! D41 D(5,7,10,12) -8.5275 estimate D2E/DX2 ! ! D42 D(5,7,10,13) -127.7244 estimate D2E/DX2 ! ! D43 D(8,7,10,11) -17.7721 estimate D2E/DX2 ! ! D44 D(8,7,10,12) -130.7874 estimate D2E/DX2 ! ! D45 D(8,7,10,13) 110.0157 estimate D2E/DX2 ! ! D46 D(9,7,10,11) -135.2346 estimate D2E/DX2 ! ! D47 D(9,7,10,12) 111.7501 estimate D2E/DX2 ! ! D48 D(9,7,10,13) -7.4468 estimate D2E/DX2 ! ! D49 D(7,10,12,4) -12.6915 estimate D2E/DX2 ! ! D50 D(11,10,12,4) -130.8483 estimate D2E/DX2 ! ! D51 D(13,10,12,4) 112.9868 estimate D2E/DX2 ! ! D52 D(7,10,13,14) -166.8169 estimate D2E/DX2 ! ! D53 D(7,10,13,15) -54.0902 estimate D2E/DX2 ! ! D54 D(7,10,13,16) 69.2981 estimate D2E/DX2 ! ! D55 D(11,10,13,14) -38.256 estimate D2E/DX2 ! ! D56 D(11,10,13,15) 74.4708 estimate D2E/DX2 ! ! D57 D(11,10,13,16) -162.141 estimate D2E/DX2 ! ! D58 D(12,10,13,14) 73.76 estimate D2E/DX2 ! ! D59 D(12,10,13,15) -173.5132 estimate D2E/DX2 ! ! D60 D(12,10,13,16) -50.125 estimate D2E/DX2 ! ! D61 D(10,13,16,17) -53.3609 estimate D2E/DX2 ! ! D62 D(10,13,16,18) -169.0082 estimate D2E/DX2 ! ! D63 D(10,13,16,19) 71.0378 estimate D2E/DX2 ! ! D64 D(14,13,16,17) -176.7858 estimate D2E/DX2 ! ! D65 D(14,13,16,18) 67.5669 estimate D2E/DX2 ! ! D66 D(14,13,16,19) -52.3871 estimate D2E/DX2 ! ! D67 D(15,13,16,17) 68.9817 estimate D2E/DX2 ! ! D68 D(15,13,16,18) -46.6656 estimate D2E/DX2 ! ! D69 D(15,13,16,19) -166.6196 estimate D2E/DX2 ! ! D70 D(13,16,19,20) 14.7905 estimate D2E/DX2 ! ! D71 D(13,16,19,21) -142.3771 estimate D2E/DX2 ! ! D72 D(13,16,19,23) 150.3202 estimate D2E/DX2 ! ! D73 D(17,16,19,20) 138.9768 estimate D2E/DX2 ! ! D74 D(17,16,19,21) -18.1908 estimate D2E/DX2 ! ! D75 D(17,16,19,23) -85.4935 estimate D2E/DX2 ! ! D76 D(18,16,19,20) -106.7484 estimate D2E/DX2 ! ! D77 D(18,16,19,21) 96.084 estimate D2E/DX2 ! ! D78 D(18,16,19,23) 28.7813 estimate D2E/DX2 ! ! D79 D(16,19,21,22) -1.6453 estimate D2E/DX2 ! ! D80 D(16,19,21,26) 154.1539 estimate D2E/DX2 ! ! D81 D(20,19,21,22) -158.0497 estimate D2E/DX2 ! ! D82 D(20,19,21,26) -2.2506 estimate D2E/DX2 ! ! D83 D(19,21,26,27) -86.0081 estimate D2E/DX2 ! ! D84 D(19,21,26,36) 42.7189 estimate D2E/DX2 ! ! D85 D(19,21,26,40) 166.815 estimate D2E/DX2 ! ! D86 D(22,21,26,27) 71.0506 estimate D2E/DX2 ! ! D87 D(22,21,26,36) -160.2224 estimate D2E/DX2 ! ! D88 D(22,21,26,40) -36.1263 estimate D2E/DX2 ! ! D89 D(23,21,26,27) -155.1279 estimate D2E/DX2 ! ! D90 D(23,21,26,36) -26.401 estimate D2E/DX2 ! ! D91 D(23,21,26,40) 97.6951 estimate D2E/DX2 ! ! D92 D(1,24,27,26) -132.5484 estimate D2E/DX2 ! ! D93 D(25,24,27,26) -12.9222 estimate D2E/DX2 ! ! D94 D(28,24,27,26) 108.346 estimate D2E/DX2 ! ! D95 D(1,24,28,29) 94.2394 estimate D2E/DX2 ! ! D96 D(1,24,28,30) -85.2662 estimate D2E/DX2 ! ! D97 D(25,24,28,29) -28.6349 estimate D2E/DX2 ! ! D98 D(25,24,28,30) 151.8595 estimate D2E/DX2 ! ! D99 D(27,24,28,29) -149.5572 estimate D2E/DX2 ! ! D100 D(27,24,28,30) 30.9372 estimate D2E/DX2 ! ! D101 D(21,26,27,24) 90.458 estimate D2E/DX2 ! ! D102 D(36,26,27,24) -37.961 estimate D2E/DX2 ! ! D103 D(40,26,27,24) -156.073 estimate D2E/DX2 ! ! D104 D(21,26,36,37) 173.1324 estimate D2E/DX2 ! ! D105 D(21,26,36,38) -65.9222 estimate D2E/DX2 ! ! D106 D(21,26,36,39) 53.0399 estimate D2E/DX2 ! ! D107 D(27,26,36,37) -61.6711 estimate D2E/DX2 ! ! D108 D(27,26,36,38) 59.2743 estimate D2E/DX2 ! ! D109 D(27,26,36,39) 178.2363 estimate D2E/DX2 ! ! D110 D(40,26,36,37) 50.0179 estimate D2E/DX2 ! ! D111 D(40,26,36,38) 170.9633 estimate D2E/DX2 ! ! D112 D(40,26,36,39) -70.0747 estimate D2E/DX2 ! ! D113 D(24,28,31,32) -89.8418 estimate D2E/DX2 ! ! D114 D(24,28,31,33) 89.9929 estimate D2E/DX2 ! ! D115 D(29,28,31,32) 91.0617 estimate D2E/DX2 ! ! D116 D(29,28,31,33) -89.1036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023529 0.824366 -0.402940 2 1 0 -1.743755 1.219655 0.342619 3 1 0 -1.091265 1.494351 -1.286153 4 6 0 0.380497 0.814509 0.175046 5 6 0 0.983214 2.127960 0.704310 6 1 0 0.722294 2.329521 1.764396 7 6 0 2.487773 1.940283 0.477136 8 1 0 3.003681 2.887123 0.226986 9 1 0 2.978114 1.581666 1.402904 10 6 0 2.596623 0.924701 -0.677483 11 1 0 2.878101 1.420966 -1.635257 12 8 0 1.259892 0.421643 -0.925306 13 6 0 3.491616 -0.307249 -0.439376 14 1 0 3.668249 -0.817605 -1.417975 15 35 0 5.285172 0.341733 0.112443 16 6 0 2.971606 -1.316575 0.578250 17 1 0 2.734947 -0.819566 1.540628 18 1 0 3.763743 -2.062159 0.831323 19 6 0 1.771710 -2.075891 0.043327 20 1 0 1.599780 -2.000036 -1.036603 21 6 0 0.621790 -2.439345 0.950412 22 1 0 0.674262 -2.171449 2.012417 23 8 0 1.620312 -3.437223 0.564185 24 6 0 -1.406970 -0.608247 -0.819013 25 1 0 -0.636914 -1.034039 -1.505174 26 6 0 -0.808482 -2.665635 0.453594 27 8 0 -1.468641 -1.383328 0.405042 28 6 0 -2.770808 -0.631120 -1.467009 29 1 0 -2.771175 -0.565858 -2.559044 30 6 0 -3.887692 -0.712209 -0.797219 31 6 0 -5.002901 -0.779091 -0.134913 32 1 0 -5.516963 -1.691507 0.154471 33 35 0 -5.899129 0.800285 0.437928 34 1 0 0.467317 0.031465 0.967464 35 17 0 0.388138 3.525189 -0.241621 36 6 0 -0.900164 -3.474500 -0.826670 37 1 0 -1.941619 -3.711916 -1.074746 38 1 0 -0.466092 -2.956291 -1.690779 39 1 0 -0.347685 -4.421874 -0.720838 40 1 0 -1.403069 -3.151784 1.271844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109431 0.000000 3 H 1.110645 1.775978 0.000000 4 C 1.518372 2.169025 2.182515 0.000000 5 C 2.636736 2.896929 2.943954 1.539007 0.000000 6 H 3.163975 3.055266 3.645868 2.222188 1.110175 7 C 3.788013 4.294558 4.014668 2.408161 1.533143 8 H 4.568391 5.033087 4.582356 3.343579 2.210532 9 H 4.455078 4.852968 4.878370 2.973849 2.183139 10 C 3.631934 4.468388 3.780939 2.377007 2.441367 11 H 4.134883 5.031309 3.985364 3.143726 3.092574 12 O 2.376776 3.356539 2.609378 1.462345 2.375651 13 C 4.654934 5.509271 4.996558 3.363765 3.678361 14 H 5.073376 6.044825 5.292966 4.001353 4.515513 15 Br 6.348091 7.087280 6.628993 4.927806 4.695504 16 C 4.637614 5.359348 5.280552 3.379044 3.979248 17 H 4.539395 5.064822 5.290066 3.174657 3.529293 18 H 5.724806 6.429749 6.379935 4.489128 5.030365 19 C 4.052654 4.827908 4.765582 3.210488 4.327931 20 H 3.906472 4.842302 4.417549 3.297940 4.522309 21 C 3.897492 4.399261 4.838465 3.353652 4.588188 22 H 4.206109 4.487161 5.237914 3.518263 4.504610 23 O 5.107481 5.749135 5.924257 4.445874 5.603284 24 C 1.540300 2.191812 2.176880 2.491471 3.939584 25 H 2.195008 3.117463 2.578209 2.697294 4.183882 26 C 3.600000 3.997816 4.517983 3.688179 5.123630 27 O 2.392671 2.618226 3.359105 2.881440 4.293052 28 C 2.510710 2.784773 2.714995 3.836263 5.140022 29 H 3.104154 3.558553 2.947340 4.394735 5.656993 30 C 3.274133 3.102869 3.595548 4.636120 5.834970 31 C 4.298641 3.852928 4.668489 5.622865 6.707370 32 H 5.179891 4.769420 5.640203 6.407853 7.559296 33 Br 4.947637 4.177570 5.154584 6.285142 7.014294 34 H 2.174700 2.586710 3.106123 1.117418 2.175015 35 Cl 3.051765 3.194024 2.721026 2.742527 1.789176 36 C 4.321460 4.910598 4.993708 4.586843 6.105618 37 H 4.676758 5.135023 5.279490 5.238581 6.769331 38 H 4.032695 4.817225 4.512513 4.291497 5.804011 39 H 5.299138 5.908198 5.989508 5.362142 6.833935 40 H 4.331134 4.482076 5.312922 4.485037 5.821695 6 7 8 9 10 6 H 0.000000 7 C 2.219338 0.000000 8 H 2.807005 1.106907 0.000000 9 H 2.403890 1.107288 1.757172 0.000000 10 C 3.383696 1.541558 2.198832 2.214757 0.000000 11 H 4.126817 2.210034 2.373465 3.044051 1.114827 12 O 3.341183 2.404330 3.232208 3.117451 1.449598 13 C 4.413424 2.626613 3.299414 2.688062 1.541236 14 H 5.358222 3.548368 4.107622 3.766981 2.175394 15 Br 5.244054 3.242500 3.420136 2.919801 2.862190 16 C 4.445263 3.294153 4.218470 3.013287 2.596304 17 H 3.744008 2.967975 3.941753 2.417439 2.825176 18 H 5.422904 4.215814 5.043641 3.771124 3.544009 19 C 4.844689 4.102510 5.116932 4.084309 3.194308 20 H 5.230740 4.313473 5.239458 4.547482 3.110747 21 C 4.838879 4.784038 5.879457 4.682472 4.226915 22 H 4.508054 4.748921 5.848342 4.445797 4.529589 23 O 5.958379 5.447719 6.482651 5.266529 4.639106 24 C 4.454015 4.831566 5.724122 5.381598 4.289373 25 H 4.883756 4.747611 5.624040 5.326092 3.870077 26 C 5.386377 5.663950 6.739218 5.768801 5.075883 27 O 4.520319 5.167669 6.186285 5.436961 4.798461 28 C 5.604385 6.168021 6.970823 6.795802 5.643868 29 H 6.267350 6.569297 7.282445 7.305013 5.880076 30 C 6.088182 7.021841 7.841888 7.565824 6.688808 31 C 6.785919 7.992484 8.813481 8.463726 7.807052 32 H 7.595318 8.796011 9.673184 9.189047 8.565452 33 Br 6.923967 8.464116 9.146552 8.963659 8.569564 34 H 2.445644 2.822455 3.890531 2.982756 2.835078 35 Cl 2.359107 2.727087 2.732725 3.631765 3.439465 36 C 6.559928 6.519042 7.537934 6.751063 5.621632 37 H 7.187219 7.346782 8.348522 7.639668 6.500129 38 H 6.425753 6.115686 7.061348 6.482784 5.046691 39 H 7.273416 7.067673 8.096386 7.184268 6.103826 40 H 5.899532 6.457504 7.548481 6.451162 6.034496 11 12 13 14 15 11 H 0.000000 12 O 2.030093 0.000000 13 C 2.189351 2.397499 0.000000 14 H 2.383851 2.752933 1.117729 0.000000 15 Br 3.164362 4.157666 1.985579 2.510116 0.000000 16 C 3.521717 2.865667 1.524701 2.172371 2.884363 17 H 3.889309 3.130051 2.180695 3.102320 3.145151 18 H 4.358961 3.940087 2.183675 2.572426 2.934320 19 C 4.033578 2.727248 2.513797 2.704727 4.265454 20 H 3.700776 2.447946 2.607921 2.412914 4.515119 21 C 5.165135 3.480049 3.835785 4.185715 5.493971 22 H 5.573857 3.961982 4.174208 4.750204 5.584485 23 O 5.479195 4.152028 3.782281 3.871098 5.283538 24 C 4.811007 2.860791 4.922486 5.114727 6.823110 25 H 4.289441 2.460311 4.325380 4.311482 6.291306 26 C 5.886807 3.963688 4.985000 5.192216 6.803915 27 O 5.560670 3.531662 5.145400 5.480061 6.976779 28 C 6.012449 4.200987 6.354438 6.441943 8.266797 29 H 6.059305 4.460242 6.616829 6.544585 8.536117 30 C 7.143437 5.272537 7.399070 7.582130 9.277915 31 C 8.318742 6.425656 8.513058 8.765647 10.351902 32 H 9.130592 7.180326 9.133637 9.359723 10.991904 33 Br 9.040083 7.297490 9.496441 9.879102 11.198428 34 H 3.810085 2.088778 3.352657 4.081324 4.902964 35 Cl 3.545404 3.295357 4.935409 5.568016 5.851555 36 C 6.236560 4.455951 5.428555 5.317813 7.328298 37 H 7.063310 5.230518 6.443252 6.321824 8.370663 38 H 5.508819 3.869807 4.924113 4.662743 6.870634 39 H 6.736515 5.107423 5.634678 5.441000 7.423974 40 H 6.905773 4.968723 5.914186 6.196917 7.634228 16 17 18 19 20 16 C 0.000000 17 H 1.108692 0.000000 18 H 1.116881 1.762263 0.000000 19 C 1.517384 2.179011 2.142270 0.000000 20 H 2.226382 3.053561 2.859326 1.096158 0.000000 21 C 2.630732 2.727173 3.166752 1.509045 2.257805 22 H 2.839971 2.509302 3.309353 2.256289 3.191001 23 O 2.514625 3.007986 2.560559 1.465414 2.151383 24 C 4.650376 4.771587 5.619052 3.605775 3.320387 25 H 4.176350 4.548885 5.087439 3.047094 2.481030 26 C 4.015541 4.140713 4.627321 2.678340 2.909198 27 O 4.444125 4.390619 5.293427 3.333220 3.445849 28 C 6.134187 6.276522 7.073228 5.000295 4.600133 29 H 6.586784 6.869429 7.512567 5.448884 4.845610 30 C 7.021904 7.023988 7.938449 5.881749 5.641644 31 C 8.024354 7.917283 8.912571 6.899914 6.774891 32 H 8.507407 8.412831 9.312734 7.299648 7.222318 33 Br 9.120895 8.853651 10.085606 8.201821 8.139390 34 H 2.870568 2.488959 3.907457 2.645075 3.070139 35 Cl 5.548799 5.249840 6.615465 5.776466 5.712109 36 C 4.649843 5.085942 5.147395 3.138776 2.909955 37 H 5.710502 6.089018 6.237464 4.208976 3.933636 38 H 4.433388 5.025359 5.005195 2.964791 2.368585 39 H 4.727389 5.252949 4.988116 3.252602 3.123720 40 H 4.794460 4.757590 5.298801 3.570157 3.958858 21 22 23 24 25 21 C 0.000000 22 H 1.096529 0.000000 23 O 1.463550 2.143495 0.000000 24 C 3.255711 3.846053 4.368155 0.000000 25 H 3.096631 3.922541 3.892635 1.115841 0.000000 26 C 1.530919 2.207414 2.550807 2.492100 2.555056 27 O 2.404683 2.792279 3.712875 1.450126 2.112510 28 C 4.541291 5.132984 5.593022 1.510125 2.171936 29 H 5.228618 5.945352 6.106100 2.211461 2.425882 30 C 5.135430 5.552915 6.294222 2.482995 3.342504 31 C 5.964187 6.227348 7.170868 3.664410 4.583062 32 H 6.235148 6.481788 7.359082 4.360409 5.196303 33 Br 7.299331 7.383745 8.632173 4.872715 5.901805 34 H 2.475693 2.446954 3.677476 2.667149 2.910080 35 Cl 6.086970 6.133045 7.116372 4.543246 4.840853 36 C 2.558498 3.498167 2.879004 2.910725 2.546668 37 H 3.505962 4.329717 3.930509 3.159748 3.009742 38 H 2.902862 3.953485 3.109540 2.675544 1.938732 39 H 2.768281 3.685033 2.548300 3.959226 3.489450 40 H 2.170470 2.413464 3.118187 3.292610 3.575425 26 27 28 29 30 26 C 0.000000 27 O 1.443080 0.000000 28 C 3.417410 2.401256 0.000000 29 H 4.163798 3.339260 1.093983 0.000000 30 C 3.855119 2.783458 1.304846 2.090946 0.000000 31 C 4.636652 3.625968 2.603577 3.301890 1.298774 32 H 4.817488 4.067760 3.360801 4.021144 2.125856 33 Br 6.158533 4.939481 3.932442 4.542277 2.803410 34 H 3.027552 2.462903 4.105013 4.825027 4.757443 35 Cl 6.343621 5.287659 5.362408 5.664660 6.045408 36 C 1.517150 2.492645 3.463258 3.868074 4.068961 37 H 2.171296 2.799250 3.214456 3.576169 3.586428 38 H 2.190901 2.805670 3.281495 3.432413 4.188281 39 H 2.162406 3.428835 4.560495 4.911330 5.128265 40 H 1.122233 1.970554 3.965573 4.820211 4.050420 31 32 33 34 35 31 C 0.000000 32 H 1.086511 0.000000 33 Br 1.904153 2.536814 0.000000 34 H 5.638752 6.280223 6.434526 0.000000 35 Cl 6.899385 7.889298 6.885972 3.697873 0.000000 36 C 4.957440 5.045447 6.697958 4.169018 7.141264 37 H 4.342372 4.286737 6.189509 4.897601 7.648369 38 H 5.267215 5.524122 6.939823 4.106604 6.696219 39 H 5.940052 5.911219 7.709229 4.831855 7.995430 40 H 4.535133 4.506113 6.043908 3.704601 7.076791 36 37 38 39 40 36 C 0.000000 37 H 1.096602 0.000000 38 H 1.097107 1.768515 0.000000 39 H 1.101794 1.780426 1.761459 0.000000 40 H 2.181930 2.471896 3.113403 2.588000 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023529 -0.824366 0.402940 2 1 0 -1.743755 -1.219655 -0.342619 3 1 0 -1.091265 -1.494351 1.286153 4 6 0 0.380497 -0.814509 -0.175046 5 6 0 0.983214 -2.127960 -0.704310 6 1 0 0.722294 -2.329521 -1.764396 7 6 0 2.487773 -1.940283 -0.477136 8 1 0 3.003681 -2.887123 -0.226986 9 1 0 2.978114 -1.581666 -1.402904 10 6 0 2.596623 -0.924701 0.677483 11 1 0 2.878101 -1.420966 1.635257 12 8 0 1.259892 -0.421643 0.925306 13 6 0 3.491616 0.307249 0.439376 14 1 0 3.668249 0.817605 1.417975 15 35 0 5.285172 -0.341733 -0.112443 16 6 0 2.971606 1.316575 -0.578250 17 1 0 2.734947 0.819566 -1.540628 18 1 0 3.763743 2.062159 -0.831323 19 6 0 1.771710 2.075891 -0.043327 20 1 0 1.599780 2.000036 1.036603 21 6 0 0.621790 2.439345 -0.950412 22 1 0 0.674262 2.171449 -2.012417 23 8 0 1.620312 3.437223 -0.564185 24 6 0 -1.406970 0.608247 0.819013 25 1 0 -0.636914 1.034039 1.505174 26 6 0 -0.808482 2.665635 -0.453594 27 8 0 -1.468641 1.383328 -0.405042 28 6 0 -2.770808 0.631120 1.467009 29 1 0 -2.771175 0.565858 2.559044 30 6 0 -3.887692 0.712209 0.797219 31 6 0 -5.002901 0.779091 0.134913 32 1 0 -5.516963 1.691507 -0.154471 33 35 0 -5.899129 -0.800285 -0.437928 34 1 0 0.467317 -0.031465 -0.967464 35 17 0 0.388138 -3.525189 0.241621 36 6 0 -0.900164 3.474500 0.826670 37 1 0 -1.941619 3.711916 1.074746 38 1 0 -0.466092 2.956291 1.690779 39 1 0 -0.347685 4.421874 0.720838 40 1 0 -1.403069 3.151784 -1.271844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3385326 0.0786566 0.0665383 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2791.9637458832 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.41D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.20944317 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0064 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.90794-482.90728-101.53946 -61.86981 -61.86979 Alpha occ. eigenvalues -- -56.39090 -56.39028 -56.38693 -56.38686 -56.38644 Alpha occ. eigenvalues -- -56.38640 -19.16821 -19.16321 -19.15370 -10.26708 Alpha occ. eigenvalues -- -10.26585 -10.26484 -10.25950 -10.25816 -10.25733 Alpha occ. eigenvalues -- -10.25414 -10.25160 -10.24559 -10.21588 -10.21547 Alpha occ. eigenvalues -- -10.21414 -10.21273 -10.20041 -10.18802 -9.45657 Alpha occ. eigenvalues -- -8.58191 -8.58047 -7.22035 -7.21067 -7.21065 Alpha occ. eigenvalues -- -6.53615 -6.53388 -6.52305 -6.52273 -6.52156 Alpha occ. eigenvalues -- -6.52148 -2.65184 -2.64955 -2.64811 -2.64787 Alpha occ. eigenvalues -- -2.64611 -2.64604 -2.63742 -2.63742 -2.63622 Alpha occ. eigenvalues -- -2.63622 -1.06032 -1.05047 -1.02996 -0.87508 Alpha occ. eigenvalues -- -0.84705 -0.83544 -0.81182 -0.77642 -0.77017 Alpha occ. eigenvalues -- -0.76495 -0.75606 -0.72455 -0.69118 -0.68339 Alpha occ. eigenvalues -- -0.66100 -0.62570 -0.61647 -0.59348 -0.58611 Alpha occ. eigenvalues -- -0.56701 -0.52821 -0.52331 -0.51781 -0.50781 Alpha occ. eigenvalues -- -0.50294 -0.48992 -0.47355 -0.46523 -0.45936 Alpha occ. eigenvalues -- -0.45192 -0.44321 -0.43484 -0.42503 -0.42109 Alpha occ. eigenvalues -- -0.41784 -0.41011 -0.39061 -0.38858 -0.38766 Alpha occ. eigenvalues -- -0.38451 -0.37701 -0.37459 -0.37223 -0.35793 Alpha occ. eigenvalues -- -0.35472 -0.34632 -0.33294 -0.31446 -0.30822 Alpha occ. eigenvalues -- -0.30317 -0.29924 -0.28975 -0.28554 -0.28517 Alpha occ. eigenvalues -- -0.27968 -0.27158 -0.26727 -0.25415 -0.24464 Alpha virt. eigenvalues -- -0.03371 -0.01349 0.00230 0.02048 0.05212 Alpha virt. eigenvalues -- 0.05648 0.06718 0.07532 0.08031 0.09000 Alpha virt. eigenvalues -- 0.09594 0.10234 0.11237 0.11530 0.12283 Alpha virt. eigenvalues -- 0.13690 0.14054 0.14359 0.14892 0.15230 Alpha virt. eigenvalues -- 0.15782 0.16657 0.17123 0.17508 0.18010 Alpha virt. eigenvalues -- 0.19055 0.19334 0.19515 0.20432 0.20865 Alpha virt. eigenvalues -- 0.22090 0.22968 0.23225 0.24138 0.24765 Alpha virt. eigenvalues -- 0.25150 0.26072 0.26961 0.28355 0.28588 Alpha virt. eigenvalues -- 0.30619 0.31514 0.31785 0.32630 0.34465 Alpha virt. eigenvalues -- 0.36695 0.40070 0.42068 0.42844 0.43058 Alpha virt. eigenvalues -- 0.43856 0.44665 0.45065 0.45692 0.46277 Alpha virt. eigenvalues -- 0.46774 0.46914 0.47200 0.47665 0.48401 Alpha virt. eigenvalues -- 0.48997 0.49580 0.50028 0.50434 0.50859 Alpha virt. eigenvalues -- 0.51220 0.51899 0.52987 0.53053 0.53978 Alpha virt. eigenvalues -- 0.54270 0.55678 0.56483 0.56776 0.57527 Alpha virt. eigenvalues -- 0.57913 0.58529 0.59893 0.60785 0.61252 Alpha virt. eigenvalues -- 0.61947 0.62304 0.63747 0.64828 0.66224 Alpha virt. eigenvalues -- 0.67135 0.68260 0.68685 0.69360 0.70701 Alpha virt. eigenvalues -- 0.71998 0.72663 0.73657 0.73932 0.75551 Alpha virt. eigenvalues -- 0.76645 0.78205 0.78888 0.79374 0.79603 Alpha virt. eigenvalues -- 0.80440 0.81200 0.81802 0.81939 0.82471 Alpha virt. eigenvalues -- 0.83513 0.83807 0.83999 0.84120 0.84827 Alpha virt. eigenvalues -- 0.85743 0.85855 0.86779 0.87392 0.88260 Alpha virt. eigenvalues -- 0.88986 0.89421 0.89833 0.90864 0.91989 Alpha virt. eigenvalues -- 0.92371 0.93144 0.94143 0.94505 0.95238 Alpha virt. eigenvalues -- 0.96193 0.97086 0.98228 0.98657 0.99290 Alpha virt. eigenvalues -- 1.01465 1.02290 1.04465 1.05640 1.05782 Alpha virt. eigenvalues -- 1.07954 1.08825 1.09105 1.11166 1.12254 Alpha virt. eigenvalues -- 1.14844 1.17741 1.17956 1.20479 1.20760 Alpha virt. eigenvalues -- 1.21574 1.23951 1.26859 1.29408 1.32344 Alpha virt. eigenvalues -- 1.33487 1.36779 1.37090 1.39245 1.40317 Alpha virt. eigenvalues -- 1.43361 1.45296 1.46445 1.47730 1.48406 Alpha virt. eigenvalues -- 1.51175 1.51415 1.51967 1.53277 1.55294 Alpha virt. eigenvalues -- 1.56471 1.57432 1.58424 1.58965 1.60463 Alpha virt. eigenvalues -- 1.61204 1.63381 1.65909 1.66841 1.67829 Alpha virt. eigenvalues -- 1.69388 1.70566 1.71280 1.74186 1.74551 Alpha virt. eigenvalues -- 1.76146 1.77035 1.77829 1.78305 1.78521 Alpha virt. eigenvalues -- 1.80358 1.81415 1.82646 1.83182 1.84421 Alpha virt. eigenvalues -- 1.86410 1.86931 1.87573 1.88187 1.89713 Alpha virt. eigenvalues -- 1.90056 1.91018 1.92198 1.92347 1.93424 Alpha virt. eigenvalues -- 1.96640 1.97469 1.98251 1.98933 2.00724 Alpha virt. eigenvalues -- 2.01590 2.02989 2.03395 2.04068 2.05317 Alpha virt. eigenvalues -- 2.05787 2.07114 2.08657 2.09558 2.10174 Alpha virt. eigenvalues -- 2.11461 2.12280 2.12971 2.14833 2.15391 Alpha virt. eigenvalues -- 2.15776 2.16625 2.18865 2.20900 2.22255 Alpha virt. eigenvalues -- 2.23006 2.24140 2.25109 2.25808 2.26943 Alpha virt. eigenvalues -- 2.28575 2.28718 2.31832 2.33039 2.33896 Alpha virt. eigenvalues -- 2.35180 2.36013 2.37119 2.39040 2.39333 Alpha virt. eigenvalues -- 2.40266 2.43560 2.44748 2.45705 2.46649 Alpha virt. eigenvalues -- 2.48344 2.48948 2.49744 2.51859 2.52207 Alpha virt. eigenvalues -- 2.53452 2.55314 2.55960 2.56525 2.58359 Alpha virt. eigenvalues -- 2.59389 2.59514 2.62122 2.63341 2.66091 Alpha virt. eigenvalues -- 2.67675 2.68787 2.69545 2.70103 2.71243 Alpha virt. eigenvalues -- 2.72634 2.74137 2.74500 2.75967 2.77225 Alpha virt. eigenvalues -- 2.78299 2.78967 2.79832 2.80628 2.81778 Alpha virt. eigenvalues -- 2.83021 2.83260 2.84553 2.85749 2.86615 Alpha virt. eigenvalues -- 2.87149 2.89477 2.92167 2.94031 2.96982 Alpha virt. eigenvalues -- 2.99360 3.00694 3.01515 3.03624 3.06645 Alpha virt. eigenvalues -- 3.09220 3.19795 3.22241 3.25175 3.26532 Alpha virt. eigenvalues -- 3.27143 3.29287 3.30616 3.32426 3.34118 Alpha virt. eigenvalues -- 3.35892 3.37573 3.38133 3.39032 3.42836 Alpha virt. eigenvalues -- 3.44726 3.45407 3.46909 3.48006 3.48682 Alpha virt. eigenvalues -- 3.53848 3.92613 4.06899 4.14856 4.18523 Alpha virt. eigenvalues -- 4.24178 4.27457 4.31685 4.36224 4.39798 Alpha virt. eigenvalues -- 4.47343 4.48188 4.57156 4.61526 4.66173 Alpha virt. eigenvalues -- 4.69865 4.71146 4.74842 4.76638 4.84207 Alpha virt. eigenvalues -- 8.59955 8.65064 72.63016 73.57072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010885 0.362817 0.366090 0.363891 -0.030515 -0.000040 2 H 0.362817 0.594566 -0.028659 -0.030843 -0.003201 0.000824 3 H 0.366090 -0.028659 0.587044 -0.024901 -0.008582 0.000112 4 C 0.363891 -0.030843 -0.024901 4.867701 0.299435 -0.031494 5 C -0.030515 -0.003201 -0.008582 0.299435 5.248629 0.374878 6 H -0.000040 0.000824 0.000112 -0.031494 0.374878 0.579303 7 C 0.004396 0.000052 -0.000044 -0.058422 0.325618 -0.035197 8 H -0.000092 0.000000 0.000002 0.003941 -0.028862 0.001478 9 H -0.000052 -0.000006 -0.000007 0.001381 -0.027144 -0.005114 10 C 0.004059 -0.000120 0.000282 -0.039551 -0.066516 0.005227 11 H -0.000251 -0.000001 -0.000095 0.005619 0.001426 -0.000149 12 O -0.048349 0.003208 0.000148 0.199981 -0.047273 0.002826 13 C -0.000092 0.000006 0.000009 -0.003222 0.003950 0.000031 14 H 0.000011 0.000000 0.000001 -0.000163 -0.000116 0.000003 15 Br 0.000005 0.000000 0.000000 0.000017 0.000824 -0.000005 16 C 0.000082 0.000001 -0.000003 0.001070 -0.000403 -0.000018 17 H 0.000035 0.000000 0.000000 0.000657 -0.000749 0.000075 18 H -0.000002 0.000000 0.000000 0.000030 0.000003 0.000000 19 C -0.001268 -0.000015 -0.000002 -0.003349 0.000473 -0.000022 20 H 0.000036 -0.000001 0.000003 -0.000450 0.000044 -0.000001 21 C 0.000663 0.000000 -0.000017 -0.003823 0.000079 0.000000 22 H 0.000163 0.000002 0.000000 -0.001371 0.000023 0.000002 23 O -0.000001 0.000000 0.000000 0.000122 -0.000001 0.000000 24 C 0.356532 -0.028483 -0.036180 -0.021508 0.005003 -0.000080 25 H -0.040216 0.005415 -0.000577 -0.011875 0.000281 -0.000005 26 C 0.003231 0.000004 -0.000180 0.000307 0.000021 0.000001 27 O -0.052734 -0.000950 0.003116 -0.003279 0.000081 0.000009 28 C -0.056191 -0.007373 0.001696 0.005165 -0.000119 0.000000 29 H 0.003580 0.000050 0.000369 -0.000135 0.000003 0.000000 30 C -0.011577 0.004455 0.000540 0.000297 -0.000012 0.000000 31 C 0.000095 0.000044 0.000011 0.000000 0.000000 0.000000 32 H -0.000012 0.000012 0.000000 0.000000 0.000000 0.000000 33 Br -0.000010 0.000605 -0.000010 0.000000 0.000000 0.000000 34 H -0.045171 0.001290 0.005606 0.355022 -0.049096 -0.000494 35 Cl -0.013198 0.000695 0.005220 -0.063734 0.228048 -0.048303 36 C 0.000504 -0.000008 0.000014 -0.000220 0.000000 0.000000 37 H 0.000061 0.000002 -0.000001 -0.000003 0.000000 0.000000 38 H -0.000084 -0.000008 0.000018 0.000066 -0.000001 0.000000 39 H -0.000006 0.000000 0.000000 0.000002 0.000000 0.000000 40 H -0.000385 -0.000021 0.000006 -0.000002 0.000001 0.000000 7 8 9 10 11 12 1 C 0.004396 -0.000092 -0.000052 0.004059 -0.000251 -0.048349 2 H 0.000052 0.000000 -0.000006 -0.000120 -0.000001 0.003208 3 H -0.000044 0.000002 -0.000007 0.000282 -0.000095 0.000148 4 C -0.058422 0.003941 0.001381 -0.039551 0.005619 0.199981 5 C 0.325618 -0.028862 -0.027144 -0.066516 0.001426 -0.047273 6 H -0.035197 0.001478 -0.005114 0.005227 -0.000149 0.002826 7 C 5.100145 0.379759 0.367903 0.341353 -0.039021 -0.048201 8 H 0.379759 0.552697 -0.029236 -0.021824 -0.006374 0.002242 9 H 0.367903 -0.029236 0.584960 -0.033825 0.004478 0.001273 10 C 0.341353 -0.021824 -0.033825 4.788920 0.389370 0.221719 11 H -0.039021 -0.006374 0.004478 0.389370 0.619608 -0.041811 12 O -0.048201 0.002242 0.001273 0.221719 -0.041811 8.377484 13 C -0.040756 0.001719 -0.010242 0.317696 -0.054245 -0.050433 14 H 0.004791 -0.000132 0.000302 -0.037542 -0.007290 0.000495 15 Br -0.007481 0.000776 0.004762 -0.044313 0.004094 0.002836 16 C -0.008321 0.000151 0.000925 -0.030652 0.004954 -0.000161 17 H 0.003449 -0.000051 0.004165 -0.008404 -0.000020 -0.000814 18 H -0.000008 0.000001 -0.000170 0.004328 -0.000099 0.000114 19 C 0.000283 -0.000009 0.000046 -0.006415 0.000145 0.003016 20 H 0.000212 0.000000 -0.000005 -0.002254 -0.000134 0.004318 21 C -0.000032 0.000000 -0.000020 0.000535 -0.000010 -0.001078 22 H -0.000004 0.000000 -0.000009 0.000020 0.000000 0.000086 23 O 0.000002 0.000000 0.000001 -0.000021 0.000001 0.000169 24 C -0.000105 0.000002 0.000000 0.000099 0.000032 -0.006213 25 H 0.000043 0.000000 -0.000001 -0.000167 -0.000009 0.011354 26 C 0.000002 0.000000 0.000001 -0.000039 0.000001 -0.000078 27 O 0.000001 0.000000 0.000000 -0.000019 0.000000 -0.000022 28 C 0.000003 0.000000 0.000000 -0.000004 0.000000 -0.000032 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000010 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.003429 -0.000140 0.000124 0.002839 -0.000496 -0.048080 35 Cl -0.067810 -0.005400 0.005046 0.002125 0.001008 0.003508 36 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000043 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000247 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 13 14 15 16 17 18 1 C -0.000092 0.000011 0.000005 0.000082 0.000035 -0.000002 2 H 0.000006 0.000000 0.000000 0.000001 0.000000 0.000000 3 H 0.000009 0.000001 0.000000 -0.000003 0.000000 0.000000 4 C -0.003222 -0.000163 0.000017 0.001070 0.000657 0.000030 5 C 0.003950 -0.000116 0.000824 -0.000403 -0.000749 0.000003 6 H 0.000031 0.000003 -0.000005 -0.000018 0.000075 0.000000 7 C -0.040756 0.004791 -0.007481 -0.008321 0.003449 -0.000008 8 H 0.001719 -0.000132 0.000776 0.000151 -0.000051 0.000001 9 H -0.010242 0.000302 0.004762 0.000925 0.004165 -0.000170 10 C 0.317696 -0.037542 -0.044313 -0.030652 -0.008404 0.004328 11 H -0.054245 -0.007290 0.004094 0.004954 -0.000020 -0.000099 12 O -0.050433 0.000495 0.002836 -0.000161 -0.000814 0.000114 13 C 5.130079 0.380563 0.230044 0.298403 -0.034106 -0.028010 14 H 0.380563 0.598136 -0.039812 -0.051120 0.005345 -0.003147 15 Br 0.230044 -0.039812 35.041438 -0.045140 0.000411 -0.002434 16 C 0.298403 -0.051120 -0.045140 5.058170 0.373392 0.377013 17 H -0.034106 0.005345 0.000411 0.373392 0.611654 -0.032008 18 H -0.028010 -0.003147 -0.002434 0.377013 -0.032008 0.564726 19 C -0.024203 -0.003446 0.004594 0.327949 -0.035979 -0.033197 20 H 0.000378 0.005417 0.000015 -0.060008 0.004170 0.001640 21 C 0.001444 0.000084 -0.000093 -0.024984 -0.009430 0.003088 22 H -0.000142 -0.000002 -0.000001 -0.003308 0.003469 -0.000030 23 O 0.001807 0.000162 -0.000041 -0.025373 0.002437 -0.002910 24 C -0.000069 -0.000005 0.000000 -0.000001 -0.000012 0.000001 25 H 0.000039 0.000010 -0.000001 -0.000114 -0.000003 0.000002 26 C 0.000081 0.000013 0.000000 0.000319 0.000387 -0.000116 27 O 0.000002 0.000000 0.000000 0.000034 -0.000022 -0.000002 28 C 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.001920 0.000033 -0.000144 -0.000906 0.001598 0.000039 35 Cl 0.000057 0.000008 -0.000050 -0.000008 0.000016 0.000000 36 C -0.000010 -0.000003 0.000000 0.000251 -0.000005 -0.000005 37 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 38 H 0.000001 -0.000005 0.000000 -0.000016 -0.000002 0.000003 39 H -0.000002 -0.000001 0.000000 0.000033 -0.000002 0.000005 40 H 0.000000 0.000000 0.000000 -0.000082 -0.000018 0.000005 19 20 21 22 23 24 1 C -0.001268 0.000036 0.000663 0.000163 -0.000001 0.356532 2 H -0.000015 -0.000001 0.000000 0.000002 0.000000 -0.028483 3 H -0.000002 0.000003 -0.000017 0.000000 0.000000 -0.036180 4 C -0.003349 -0.000450 -0.003823 -0.001371 0.000122 -0.021508 5 C 0.000473 0.000044 0.000079 0.000023 -0.000001 0.005003 6 H -0.000022 -0.000001 0.000000 0.000002 0.000000 -0.000080 7 C 0.000283 0.000212 -0.000032 -0.000004 0.000002 -0.000105 8 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000002 9 H 0.000046 -0.000005 -0.000020 -0.000009 0.000001 0.000000 10 C -0.006415 -0.002254 0.000535 0.000020 -0.000021 0.000099 11 H 0.000145 -0.000134 -0.000010 0.000000 0.000001 0.000032 12 O 0.003016 0.004318 -0.001078 0.000086 0.000169 -0.006213 13 C -0.024203 0.000378 0.001444 -0.000142 0.001807 -0.000069 14 H -0.003446 0.005417 0.000084 -0.000002 0.000162 -0.000005 15 Br 0.004594 0.000015 -0.000093 -0.000001 -0.000041 0.000000 16 C 0.327949 -0.060008 -0.024984 -0.003308 -0.025373 -0.000001 17 H -0.035979 0.004170 -0.009430 0.003469 0.002437 -0.000012 18 H -0.033197 0.001640 0.003088 -0.000030 -0.002910 0.000001 19 C 4.884196 0.386802 0.288831 -0.028650 0.123111 0.002702 20 H 0.386802 0.591873 -0.023000 0.001717 -0.027939 -0.000973 21 C 0.288831 -0.023000 4.979282 0.376126 0.133216 -0.005549 22 H -0.028650 0.001717 0.376126 0.623031 -0.029732 -0.000453 23 O 0.123111 -0.027939 0.133216 -0.029732 8.336858 0.000080 24 C 0.002702 -0.000973 -0.005549 -0.000453 0.000080 4.780563 25 H -0.000913 0.001186 0.002195 -0.000038 -0.000258 0.368456 26 C -0.023736 0.000527 0.323837 -0.049979 -0.027968 -0.021114 27 O -0.000942 0.000041 -0.051948 0.003834 0.001364 0.205834 28 C 0.000050 0.000017 -0.000251 -0.000002 0.000002 0.335189 29 H 0.000000 0.000000 0.000014 0.000000 0.000000 -0.042692 30 C -0.000005 -0.000002 0.000035 0.000002 0.000000 -0.025839 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000209 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000029 33 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000115 34 H -0.002217 -0.000225 0.004896 0.002754 -0.000456 -0.014380 35 Cl -0.000013 -0.000002 -0.000005 0.000000 0.000000 0.000465 36 C -0.007306 -0.000760 -0.048003 0.005888 0.000945 -0.014809 37 H -0.000040 -0.000170 0.005482 -0.000096 0.000314 -0.000444 38 H 0.003613 0.002449 -0.009743 -0.000122 -0.000527 -0.000862 39 H 0.000210 -0.000291 -0.004335 0.000135 0.008845 0.000439 40 H 0.005021 0.000028 -0.050139 -0.007582 0.001240 0.005618 25 26 27 28 29 30 1 C -0.040216 0.003231 -0.052734 -0.056191 0.003580 -0.011577 2 H 0.005415 0.000004 -0.000950 -0.007373 0.000050 0.004455 3 H -0.000577 -0.000180 0.003116 0.001696 0.000369 0.000540 4 C -0.011875 0.000307 -0.003279 0.005165 -0.000135 0.000297 5 C 0.000281 0.000021 0.000081 -0.000119 0.000003 -0.000012 6 H -0.000005 0.000001 0.000009 0.000000 0.000000 0.000000 7 C 0.000043 0.000002 0.000001 0.000003 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 10 C -0.000167 -0.000039 -0.000019 -0.000004 0.000000 0.000000 11 H -0.000009 0.000001 0.000000 0.000000 0.000000 0.000000 12 O 0.011354 -0.000078 -0.000022 -0.000032 0.000010 -0.000010 13 C 0.000039 0.000081 0.000002 0.000000 0.000000 0.000000 14 H 0.000010 0.000013 0.000000 0.000000 0.000000 0.000000 15 Br -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000114 0.000319 0.000034 -0.000002 0.000000 0.000000 17 H -0.000003 0.000387 -0.000022 0.000000 0.000000 0.000000 18 H 0.000002 -0.000116 -0.000002 0.000000 0.000000 0.000000 19 C -0.000913 -0.023736 -0.000942 0.000050 0.000000 -0.000005 20 H 0.001186 0.000527 0.000041 0.000017 0.000000 -0.000002 21 C 0.002195 0.323837 -0.051948 -0.000251 0.000014 0.000035 22 H -0.000038 -0.049979 0.003834 -0.000002 0.000000 0.000002 23 O -0.000258 -0.027968 0.001364 0.000002 0.000000 0.000000 24 C 0.368456 -0.021114 0.205834 0.335189 -0.042692 -0.025839 25 H 0.643976 -0.005531 -0.034496 -0.049389 -0.003691 0.004017 26 C -0.005531 4.753553 0.230286 0.000687 0.000096 -0.000342 27 O -0.034496 0.230286 8.344571 -0.045669 0.003086 -0.007502 28 C -0.049389 0.000687 -0.045669 5.478557 0.344694 0.536114 29 H -0.003691 0.000096 0.003086 0.344694 0.586654 -0.018413 30 C 0.004017 -0.000342 -0.007502 0.536114 -0.018413 4.690316 31 C -0.000145 -0.000028 -0.001625 -0.251229 0.001740 0.505797 32 H 0.000006 -0.000005 0.000080 0.002765 -0.000015 -0.015668 33 Br -0.000003 0.000001 -0.000019 -0.001452 0.000073 -0.054960 34 H 0.001182 -0.004526 0.013084 0.000218 -0.000013 0.000055 35 Cl -0.000021 0.000000 -0.000017 -0.000034 -0.000001 -0.000002 36 C -0.000959 0.342608 -0.034569 0.000246 -0.000159 0.000610 37 H 0.000203 -0.026448 0.001154 0.001542 0.000168 0.000744 38 H 0.002333 -0.026853 -0.003904 0.000153 0.000099 0.000002 39 H -0.000443 -0.022224 0.002547 0.000058 0.000004 -0.000003 40 H -0.000109 0.389571 -0.048337 0.000080 0.000007 -0.000258 31 32 33 34 35 36 1 C 0.000095 -0.000012 -0.000010 -0.045171 -0.013198 0.000504 2 H 0.000044 0.000012 0.000605 0.001290 0.000695 -0.000008 3 H 0.000011 0.000000 -0.000010 0.005606 0.005220 0.000014 4 C 0.000000 0.000000 0.000000 0.355022 -0.063734 -0.000220 5 C 0.000000 0.000000 0.000000 -0.049096 0.228048 0.000000 6 H 0.000000 0.000000 0.000000 -0.000494 -0.048303 0.000000 7 C 0.000000 0.000000 0.000000 -0.003429 -0.067810 0.000000 8 H 0.000000 0.000000 0.000000 -0.000140 -0.005400 0.000000 9 H 0.000000 0.000000 0.000000 0.000124 0.005046 0.000000 10 C 0.000000 0.000000 0.000000 0.002839 0.002125 0.000001 11 H 0.000000 0.000000 0.000000 -0.000496 0.001008 0.000000 12 O 0.000000 0.000000 0.000000 -0.048080 0.003508 0.000043 13 C 0.000000 0.000000 0.000000 0.001920 0.000057 -0.000010 14 H 0.000000 0.000000 0.000000 0.000033 0.000008 -0.000003 15 Br 0.000000 0.000000 0.000000 -0.000144 -0.000050 0.000000 16 C 0.000000 0.000000 0.000000 -0.000906 -0.000008 0.000251 17 H 0.000000 0.000000 0.000000 0.001598 0.000016 -0.000005 18 H 0.000000 0.000000 0.000000 0.000039 0.000000 -0.000005 19 C 0.000000 0.000000 0.000000 -0.002217 -0.000013 -0.007306 20 H 0.000000 0.000000 0.000000 -0.000225 -0.000002 -0.000760 21 C 0.000000 0.000000 0.000000 0.004896 -0.000005 -0.048003 22 H 0.000000 0.000000 0.000000 0.002754 0.000000 0.005888 23 O 0.000000 0.000000 0.000000 -0.000456 0.000000 0.000945 24 C -0.000209 -0.000029 0.000115 -0.014380 0.000465 -0.014809 25 H -0.000145 0.000006 -0.000003 0.001182 -0.000021 -0.000959 26 C -0.000028 -0.000005 0.000001 -0.004526 0.000000 0.342608 27 O -0.001625 0.000080 -0.000019 0.013084 -0.000017 -0.034569 28 C -0.251229 0.002765 -0.001452 0.000218 -0.000034 0.000246 29 H 0.001740 -0.000015 0.000073 -0.000013 -0.000001 -0.000159 30 C 0.505797 -0.015668 -0.054960 0.000055 -0.000002 0.000610 31 C 5.450385 0.361046 0.259417 0.000001 0.000000 0.000033 32 H 0.361046 0.547169 -0.050665 0.000000 0.000000 0.000001 33 Br 0.259417 -0.050665 34.940881 0.000000 0.000000 0.000000 34 H 0.000001 0.000000 0.000000 0.664069 0.005656 0.000409 35 Cl 0.000000 0.000000 0.000000 0.005656 17.012536 0.000000 36 C 0.000033 0.000001 0.000000 0.000409 0.000000 5.026828 37 H -0.000002 -0.000001 0.000001 -0.000004 0.000000 0.374934 38 H 0.000004 0.000000 0.000000 0.000016 0.000000 0.375808 39 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.366298 40 H 0.000061 0.000007 -0.000001 0.000151 0.000000 -0.045991 37 38 39 40 1 C 0.000061 -0.000084 -0.000006 -0.000385 2 H 0.000002 -0.000008 0.000000 -0.000021 3 H -0.000001 0.000018 0.000000 0.000006 4 C -0.000003 0.000066 0.000002 -0.000002 5 C 0.000000 -0.000001 0.000000 0.000001 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000003 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 -0.000247 -0.000001 -0.000002 13 C 0.000000 0.000001 -0.000002 0.000000 14 H 0.000000 -0.000005 -0.000001 0.000000 15 Br 0.000000 0.000000 0.000000 0.000000 16 C 0.000001 -0.000016 0.000033 -0.000082 17 H 0.000000 -0.000002 -0.000002 -0.000018 18 H 0.000000 0.000003 0.000005 0.000005 19 C -0.000040 0.003613 0.000210 0.005021 20 H -0.000170 0.002449 -0.000291 0.000028 21 C 0.005482 -0.009743 -0.004335 -0.050139 22 H -0.000096 -0.000122 0.000135 -0.007582 23 O 0.000314 -0.000527 0.008845 0.001240 24 C -0.000444 -0.000862 0.000439 0.005618 25 H 0.000203 0.002333 -0.000443 -0.000109 26 C -0.026448 -0.026853 -0.022224 0.389571 27 O 0.001154 -0.003904 0.002547 -0.048337 28 C 0.001542 0.000153 0.000058 0.000080 29 H 0.000168 0.000099 0.000004 0.000007 30 C 0.000744 0.000002 -0.000003 -0.000258 31 C -0.000002 0.000004 0.000000 0.000061 32 H -0.000001 0.000000 0.000000 0.000007 33 Br 0.000001 0.000000 0.000000 -0.000001 34 H -0.000004 0.000016 -0.000005 0.000151 35 Cl 0.000000 0.000000 0.000000 0.000000 36 C 0.374934 0.375808 0.366298 -0.045991 37 H 0.590198 -0.033685 -0.025495 -0.006580 38 H -0.033685 0.609409 -0.027404 0.005256 39 H -0.025495 -0.027404 0.565042 -0.000366 40 H -0.006580 0.005256 -0.000366 0.650368 Mulliken charges: 1 1 C -0.176888 2 H 0.125640 3 H 0.128974 4 C 0.193639 5 C -0.226230 6 H 0.156152 7 C -0.219180 8 H 0.149352 9 H 0.130462 10 C 0.213088 11 H 0.119267 12 O -0.542022 13 C -0.122697 14 H 0.147411 15 Br -0.150302 16 C -0.192130 17 H 0.110362 18 H 0.151141 19 C 0.140685 20 H 0.115342 21 C 0.112653 22 H 0.104270 23 O -0.495450 24 C 0.158879 25 H 0.108265 26 C 0.163633 27 O -0.523069 28 C -0.295492 29 H 0.124470 30 C 0.391611 31 C -0.325393 32 H 0.155309 33 Br -0.093973 34 H 0.108820 35 Cl -0.065792 36 C -0.342615 37 H 0.118166 38 H 0.104233 39 H 0.136958 40 H 0.102451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077726 4 C 0.302459 5 C -0.070077 7 C 0.060633 10 C 0.332355 12 O -0.542022 13 C 0.024715 15 Br -0.150302 16 C 0.069373 19 C 0.256028 21 C 0.216924 23 O -0.495450 24 C 0.267144 26 C 0.266084 27 O -0.523069 28 C -0.171022 30 C 0.391611 31 C -0.170084 33 Br -0.093973 35 Cl -0.065792 36 C 0.016742 Electronic spatial extent (au): = 13607.4026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5627 Y= 1.1082 Z= 0.2077 Tot= 1.2601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -172.2897 YY= -163.4371 ZZ= -149.4480 XY= -9.8050 XZ= -1.8454 YZ= 4.4313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5647 YY= -1.7122 ZZ= 12.2769 XY= -9.8050 XZ= -1.8454 YZ= 4.4313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8423 YYY= -36.1535 ZZZ= -15.2695 XYY= -35.2122 XXY= 7.0511 XXZ= -1.0765 XZZ= 1.3559 YZZ= -9.9435 YYZ= -5.1408 XYZ= 6.1092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11126.8916 YYYY= -3559.2128 ZZZZ= -567.7693 XXXY= -46.2322 XXXZ= 88.5256 YYYX= -8.8883 YYYZ= 20.4815 ZZZX= 56.2011 ZZZY= 0.0381 XXYY= -2232.4737 XXZZ= -1850.7876 YYZZ= -641.0863 XXYZ= 22.4112 YYXZ= 49.6067 ZZXY= 32.9837 N-N= 2.791963745883D+03 E-N=-2.082550640409D+04 KE= 6.371684047116D+03 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 -0.005014236 0.004201583 -0.002221390 2 1 0.004065651 -0.007410423 -0.005446406 3 1 0.004633665 -0.006243322 0.009156066 4 6 0.010526792 -0.006619850 -0.006122844 5 6 -0.000118235 -0.008003530 0.009677823 6 1 0.002111581 -0.002920505 -0.011876294 7 6 0.012190993 0.005961844 0.007869590 8 1 -0.006639659 -0.008042325 0.002440795 9 1 -0.004870294 -0.001129829 -0.007011079 10 6 -0.008053327 -0.002693937 -0.016165496 11 1 0.003684059 -0.004750998 0.013227797 12 8 0.000414731 0.011837319 0.012376133 13 6 0.004626940 -0.001992289 -0.013437298 14 1 -0.001382419 0.007140996 0.013986887 15 35 0.003606341 0.000010478 -0.000692000 16 6 0.008678750 -0.004676216 0.011310806 17 1 0.001275907 -0.002457227 -0.007327228 18 1 -0.008033042 0.009861609 -0.006743140 19 6 -0.017164735 -0.022177832 0.015664813 20 1 -0.000722798 -0.001727814 0.007177720 21 6 0.015844505 -0.014832831 -0.017130503 22 1 0.002488169 0.003372723 -0.004618822 23 8 -0.004887074 0.019611657 0.001447154 24 6 0.003200415 -0.007750557 0.015528876 25 1 -0.011245068 0.011142180 0.007249390 26 6 -0.009512646 0.005424319 0.012038908 27 8 0.001933845 0.004506710 -0.007980330 28 6 0.005029081 -0.001963426 -0.011099792 29 1 -0.003992041 0.001067865 0.001860920 30 6 -0.003532116 -0.001006912 -0.001655660 31 6 0.001263204 -0.007218659 -0.000950838 32 1 0.001588775 0.001872459 -0.001492889 33 35 -0.004716772 0.006733551 0.003599733 34 1 -0.004636764 0.013388289 -0.006077148 35 17 -0.004212782 0.015628203 -0.005394983 36 6 0.000163449 -0.012863013 -0.005167266 37 1 0.001526241 0.002126074 0.001754266 38 1 -0.000179610 -0.002003137 0.002897395 39 1 -0.002846374 0.005473336 0.001214674 40 1 0.012906899 -0.000876564 -0.011868339 ------------------------------------------------------------------- Cartesian Forces: Max 0.022177832 RMS 0.008022573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019646733 RMS 0.004554217 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00361 0.00391 0.00408 Eigenvalues --- 0.00458 0.00459 0.00539 0.00632 0.00853 Eigenvalues --- 0.01211 0.01735 0.01945 0.02214 0.02351 Eigenvalues --- 0.02499 0.02882 0.02909 0.03382 0.03428 Eigenvalues --- 0.03680 0.03763 0.03801 0.04027 0.04241 Eigenvalues --- 0.04399 0.04715 0.04813 0.04863 0.05108 Eigenvalues --- 0.05172 0.05395 0.05432 0.05659 0.05861 Eigenvalues --- 0.06659 0.06990 0.07164 0.07507 0.07555 Eigenvalues --- 0.07789 0.08139 0.08258 0.08297 0.08565 Eigenvalues --- 0.09068 0.09492 0.10120 0.10307 0.11056 Eigenvalues --- 0.12321 0.13499 0.13730 0.14636 0.14837 Eigenvalues --- 0.15107 0.15610 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16467 0.17485 0.18031 Eigenvalues --- 0.18049 0.18525 0.18624 0.19777 0.20098 Eigenvalues --- 0.20480 0.21981 0.22000 0.22000 0.26154 Eigenvalues --- 0.26807 0.26988 0.27559 0.28214 0.28314 Eigenvalues --- 0.28371 0.28529 0.29103 0.29659 0.30144 Eigenvalues --- 0.30548 0.30643 0.31338 0.31338 0.31795 Eigenvalues --- 0.31827 0.31882 0.31989 0.32094 0.32532 Eigenvalues --- 0.32582 0.32660 0.32739 0.32889 0.32930 Eigenvalues --- 0.33484 0.33989 0.34004 0.34061 0.34069 Eigenvalues --- 0.34111 0.34356 0.35219 0.35343 0.36455 Eigenvalues --- 0.37774 0.38778 0.65865 0.67535 RFO step: Lambda=-2.46682840D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07964152 RMS(Int)= 0.00199266 Iteration 2 RMS(Cart)= 0.00292233 RMS(Int)= 0.00035962 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00035961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09652 -0.00894 0.00000 -0.02545 -0.02545 2.07107 R2 2.09882 -0.01133 0.00000 -0.03237 -0.03237 2.06644 R3 2.86931 0.00050 0.00000 0.00240 0.00248 2.87178 R4 2.91074 0.00192 0.00000 0.00723 0.00745 2.91820 R5 2.90830 -0.00019 0.00000 -0.00520 -0.00470 2.90360 R6 2.76343 -0.00637 0.00000 -0.02034 -0.02063 2.74280 R7 2.11161 -0.01405 0.00000 -0.04098 -0.04098 2.07064 R8 2.09793 -0.01237 0.00000 -0.03529 -0.03529 2.06264 R9 2.89722 0.00112 0.00000 0.00712 0.00722 2.90444 R10 3.38105 0.01646 0.00000 0.05588 0.05588 3.43693 R11 2.09175 -0.01053 0.00000 -0.02974 -0.02974 2.06201 R12 2.09247 -0.00765 0.00000 -0.02164 -0.02164 2.07083 R13 2.91312 -0.00110 0.00000 0.00269 0.00246 2.91558 R14 2.10672 -0.01255 0.00000 -0.03631 -0.03631 2.07041 R15 2.73934 -0.00532 0.00000 -0.01205 -0.01228 2.72706 R16 2.91251 0.00290 0.00000 0.00932 0.00920 2.92172 R17 2.11220 -0.01573 0.00000 -0.04590 -0.04590 2.06631 R18 3.75220 0.00307 0.00000 0.01794 0.01794 3.77014 R19 2.88127 0.00460 0.00000 0.01326 0.01329 2.89456 R20 2.09512 -0.00773 0.00000 -0.02197 -0.02197 2.07316 R21 2.11060 -0.01381 0.00000 -0.04020 -0.04020 2.07040 R22 2.86744 0.00804 0.00000 0.02313 0.02297 2.89041 R23 2.07144 -0.00708 0.00000 -0.01935 -0.01935 2.05209 R24 2.85168 -0.01965 0.00000 -0.06420 -0.06405 2.78764 R25 2.76923 -0.01263 0.00000 -0.02900 -0.02914 2.74010 R26 2.07214 -0.00353 0.00000 -0.00966 -0.00966 2.06248 R27 2.76571 -0.01100 0.00000 -0.02702 -0.02694 2.73877 R28 2.89302 -0.00005 0.00000 -0.00121 -0.00130 2.89172 R29 2.10863 -0.01647 0.00000 -0.04780 -0.04780 2.06084 R30 2.74034 -0.00287 0.00000 -0.00662 -0.00670 2.73364 R31 2.85372 0.00813 0.00000 0.02404 0.02404 2.87776 R32 2.72703 0.00963 0.00000 0.02334 0.02350 2.75052 R33 2.86700 0.00336 0.00000 0.01016 0.01016 2.87716 R34 2.12071 -0.01511 0.00000 -0.04470 -0.04470 2.07601 R35 2.06733 -0.00179 0.00000 -0.00487 -0.00487 2.06246 R36 2.46580 0.00434 0.00000 0.00635 0.00635 2.47215 R37 2.45433 0.00212 0.00000 0.00303 0.00302 2.45735 R38 2.05321 -0.00272 0.00000 -0.00722 -0.00722 2.04598 R39 3.59833 0.00889 0.00000 0.04332 0.04332 3.64165 R40 2.07228 -0.00231 0.00000 -0.00631 -0.00631 2.06596 R41 2.07323 -0.00330 0.00000 -0.00905 -0.00905 2.06418 R42 2.08209 -0.00602 0.00000 -0.01674 -0.01674 2.06535 A1 1.85447 0.00250 0.00000 0.01622 0.01626 1.87073 A2 1.92495 -0.00048 0.00000 0.00971 0.00988 1.93483 A3 1.92977 -0.00426 0.00000 -0.02832 -0.02839 1.90137 A4 1.94231 -0.00389 0.00000 -0.03329 -0.03328 1.90903 A5 1.90824 -0.00046 0.00000 0.00232 0.00242 1.91066 A6 1.90390 0.00632 0.00000 0.03186 0.03207 1.93597 A7 2.08002 0.00708 0.00000 0.04660 0.04621 2.12623 A8 1.84563 0.00249 0.00000 0.02938 0.02862 1.87425 A9 1.92446 -0.00680 0.00000 -0.04997 -0.04940 1.87507 A10 1.82610 -0.00291 0.00000 -0.01205 -0.01302 1.81308 A11 1.90049 -0.00163 0.00000 -0.03236 -0.03192 1.86857 A12 1.87404 0.00197 0.00000 0.02359 0.02367 1.89771 A13 1.97283 -0.00203 0.00000 -0.02484 -0.02557 1.94726 A14 1.80174 -0.00167 0.00000 -0.01643 -0.01674 1.78500 A15 1.93308 0.00577 0.00000 0.05307 0.05315 1.98622 A16 1.97617 -0.00041 0.00000 -0.01610 -0.01666 1.95950 A17 1.85969 -0.00190 0.00000 -0.01099 -0.01045 1.84924 A18 1.92160 0.00061 0.00000 0.01889 0.01833 1.93993 A19 1.96727 -0.00238 0.00000 -0.01555 -0.01528 1.95199 A20 1.92873 0.00081 0.00000 0.00376 0.00389 1.93261 A21 1.83477 0.00097 0.00000 0.00031 -0.00033 1.83444 A22 1.83339 0.00149 0.00000 0.01665 0.01659 1.84998 A23 1.94052 0.00127 0.00000 0.00714 0.00717 1.94769 A24 1.96230 -0.00230 0.00000 -0.01323 -0.01288 1.94942 A25 1.94770 0.00010 0.00000 -0.01227 -0.01245 1.93525 A26 1.86666 -0.00425 0.00000 -0.01922 -0.01936 1.84729 A27 2.03968 0.00126 0.00000 0.00709 0.00720 2.04688 A28 1.81361 0.00423 0.00000 0.04106 0.04127 1.85488 A29 1.91976 -0.00310 0.00000 -0.03391 -0.03432 1.88545 A30 1.85929 0.00228 0.00000 0.02490 0.02485 1.88414 A31 1.90992 0.00643 0.00000 0.01529 0.01558 1.92551 A32 1.89809 0.00077 0.00000 0.00088 0.00060 1.89868 A33 1.88201 -0.00032 0.00000 -0.00122 -0.00084 1.88117 A34 2.01995 0.00089 0.00000 0.02182 0.02143 2.04138 A35 1.82328 -0.00112 0.00000 -0.01848 -0.01856 1.80472 A36 1.91345 -0.00066 0.00000 -0.00325 -0.00298 1.91046 A37 1.91660 0.00024 0.00000 -0.00385 -0.00413 1.91247 A38 1.93413 -0.00472 0.00000 -0.02167 -0.02197 1.91216 A39 1.92971 -0.00303 0.00000 -0.02476 -0.02501 1.90470 A40 1.94515 0.00905 0.00000 0.04599 0.04650 1.99165 A41 1.82757 0.00270 0.00000 0.01226 0.01198 1.83955 A42 1.94071 -0.00138 0.00000 -0.00280 -0.00309 1.93762 A43 1.88249 -0.00312 0.00000 -0.01179 -0.01123 1.87126 A44 2.02274 0.00009 0.00000 0.00556 0.00563 2.02837 A45 2.10737 0.00502 0.00000 0.00770 0.00681 2.11418 A46 2.00564 -0.00103 0.00000 0.00658 0.00647 2.01211 A47 2.08214 -0.00557 0.00000 -0.02273 -0.02229 2.05984 A48 1.98041 0.00024 0.00000 0.00128 0.00130 1.98171 A49 2.07929 -0.00360 0.00000 -0.03563 -0.03612 2.04317 A50 2.15610 0.00032 0.00000 0.00917 0.00904 2.16514 A51 1.97090 -0.00323 0.00000 -0.00025 -0.00033 1.97057 A52 1.97700 0.00190 0.00000 0.00354 0.00239 1.97939 A53 2.03866 0.00375 0.00000 0.03475 0.03442 2.07308 A54 1.92754 -0.00466 0.00000 -0.05035 -0.05093 1.87660 A55 1.85428 0.00426 0.00000 0.04207 0.04181 1.89609 A56 1.93352 -0.00018 0.00000 0.00254 0.00090 1.93442 A57 1.92245 -0.00072 0.00000 0.00971 0.01063 1.93308 A58 1.93223 -0.00130 0.00000 -0.03062 -0.03149 1.90074 A59 1.89199 0.00296 0.00000 0.03135 0.03059 1.92258 A60 1.88280 -0.00244 0.00000 0.00643 0.00538 1.88817 A61 1.99228 0.00158 0.00000 0.01114 0.01018 2.00246 A62 1.89907 -0.00078 0.00000 -0.03221 -0.03280 1.86626 A63 2.00172 0.00343 0.00000 0.03579 0.03578 2.03750 A64 1.73867 0.00271 0.00000 0.02444 0.02511 1.76378 A65 1.93083 -0.00456 0.00000 -0.04717 -0.04759 1.88324 A66 2.07589 0.00860 0.00000 0.05099 0.05129 2.12718 A67 2.01278 0.00290 0.00000 0.01718 0.01705 2.02984 A68 2.15761 0.00231 0.00000 0.00938 0.00926 2.16687 A69 2.11276 -0.00521 0.00000 -0.02678 -0.02691 2.08585 A70 2.19608 -0.00241 0.00000 -0.01094 -0.01095 2.18513 A71 2.11162 0.00323 0.00000 0.01318 0.01316 2.12479 A72 1.97547 -0.00082 0.00000 -0.00230 -0.00231 1.97316 A73 1.94305 -0.00237 0.00000 -0.01264 -0.01268 1.93037 A74 1.97024 0.00084 0.00000 0.00537 0.00539 1.97563 A75 1.92524 -0.00222 0.00000 -0.01306 -0.01311 1.91213 A76 1.87532 0.00120 0.00000 0.00835 0.00837 1.88369 A77 1.88787 0.00213 0.00000 0.00996 0.00984 1.89772 A78 1.85814 0.00071 0.00000 0.00351 0.00353 1.86167 A79 3.15166 -0.00138 0.00000 -0.02542 -0.02539 3.12627 A80 3.13590 0.00136 0.00000 0.02561 0.02556 3.16146 D1 -0.98902 0.00020 0.00000 0.00738 0.00798 -0.98104 D2 -3.03551 -0.00223 0.00000 -0.02791 -0.02866 -3.06417 D3 1.22703 -0.00256 0.00000 -0.04709 -0.04672 1.18031 D4 1.06462 0.00058 0.00000 0.01295 0.01351 1.07813 D5 -0.98187 -0.00186 0.00000 -0.02234 -0.02313 -1.00500 D6 -3.00252 -0.00218 0.00000 -0.04152 -0.04120 -3.04371 D7 -3.11168 0.00170 0.00000 0.01573 0.01586 -3.09581 D8 1.12502 -0.00073 0.00000 -0.01956 -0.02078 1.10425 D9 -0.89563 -0.00106 0.00000 -0.03874 -0.03884 -0.93447 D10 -3.06190 -0.00233 0.00000 -0.02872 -0.02819 -3.09009 D11 -0.97734 -0.00322 0.00000 -0.01960 -0.01984 -0.99719 D12 1.07401 0.00268 0.00000 0.04351 0.04345 1.11746 D13 1.18546 -0.00263 0.00000 -0.03337 -0.03290 1.15256 D14 -3.01317 -0.00351 0.00000 -0.02425 -0.02455 -3.03772 D15 -0.96182 0.00239 0.00000 0.03885 0.03875 -0.92308 D16 -0.94216 -0.00153 0.00000 -0.01388 -0.01356 -0.95573 D17 1.14239 -0.00241 0.00000 -0.00476 -0.00521 1.13718 D18 -3.08944 0.00349 0.00000 0.05834 0.05808 -3.03136 D19 1.51380 -0.00348 0.00000 -0.05753 -0.05769 1.45611 D20 -2.62792 -0.00621 0.00000 -0.10165 -0.10122 -2.72915 D21 -0.57163 -0.00373 0.00000 -0.06398 -0.06367 -0.63529 D22 -2.71274 0.00166 0.00000 -0.00146 -0.00179 -2.71453 D23 -0.57128 -0.00107 0.00000 -0.04558 -0.04533 -0.61660 D24 1.48502 0.00141 0.00000 -0.00791 -0.00777 1.47726 D25 -0.71345 0.00175 0.00000 0.00526 0.00521 -0.70824 D26 1.42802 -0.00097 0.00000 -0.03886 -0.03832 1.38969 D27 -2.79887 0.00150 0.00000 -0.00119 -0.00076 -2.79964 D28 2.71216 0.01006 0.00000 0.10017 0.10008 2.81224 D29 0.50151 0.00205 0.00000 0.03656 0.03686 0.53837 D30 -1.51629 0.00441 0.00000 0.06865 0.06915 -1.44714 D31 2.55222 0.00337 0.00000 0.04672 0.04670 2.59892 D32 -1.68550 0.00426 0.00000 0.06026 0.06033 -1.62517 D33 0.43579 0.00254 0.00000 0.04664 0.04680 0.48259 D34 -1.59173 -0.00044 0.00000 -0.00334 -0.00316 -1.59489 D35 0.45373 0.00045 0.00000 0.01020 0.01047 0.46421 D36 2.57503 -0.00128 0.00000 -0.00342 -0.00306 2.57197 D37 0.48790 -0.00271 0.00000 -0.01477 -0.01486 0.47304 D38 2.53336 -0.00182 0.00000 -0.00123 -0.00123 2.53213 D39 -1.62853 -0.00354 0.00000 -0.01485 -0.01476 -1.64328 D40 1.82366 0.00056 0.00000 0.00231 0.00228 1.82594 D41 -0.14883 -0.00213 0.00000 -0.02950 -0.02956 -0.17839 D42 -2.22921 -0.00267 0.00000 -0.05160 -0.05146 -2.28067 D43 -0.31018 0.00212 0.00000 0.01693 0.01698 -0.29320 D44 -2.28267 -0.00057 0.00000 -0.01488 -0.01486 -2.29753 D45 1.92014 -0.00111 0.00000 -0.03699 -0.03676 1.88337 D46 -2.36029 0.00088 0.00000 -0.00024 -0.00029 -2.36058 D47 1.95041 -0.00180 0.00000 -0.03205 -0.03212 1.91828 D48 -0.12997 -0.00234 0.00000 -0.05416 -0.05403 -0.18400 D49 -0.22151 -0.00032 0.00000 -0.00422 -0.00447 -0.22598 D50 -2.28373 -0.00057 0.00000 -0.00139 -0.00101 -2.28474 D51 1.97199 0.00005 0.00000 0.00769 0.00726 1.97925 D52 -2.91150 -0.00001 0.00000 0.00751 0.00716 -2.90435 D53 -0.94405 -0.00110 0.00000 -0.01419 -0.01454 -0.95860 D54 1.20948 -0.00041 0.00000 -0.00487 -0.00537 1.20411 D55 -0.66769 -0.00168 0.00000 -0.03554 -0.03534 -0.70303 D56 1.29976 -0.00276 0.00000 -0.05724 -0.05704 1.24272 D57 -2.82989 -0.00208 0.00000 -0.04792 -0.04787 -2.87776 D58 1.28735 0.00295 0.00000 0.00910 0.00867 1.29602 D59 -3.02838 0.00187 0.00000 -0.01260 -0.01303 -3.04141 D60 -0.87485 0.00255 0.00000 -0.00328 -0.00386 -0.87870 D61 -0.93132 0.00029 0.00000 0.01120 0.01108 -0.92024 D62 -2.94975 0.00164 0.00000 0.02405 0.02361 -2.92614 D63 1.23984 0.00162 0.00000 0.02516 0.02456 1.26441 D64 -3.08549 -0.00087 0.00000 -0.00361 -0.00352 -3.08901 D65 1.17926 0.00048 0.00000 0.00924 0.00902 1.18828 D66 -0.91433 0.00047 0.00000 0.01035 0.00997 -0.90436 D67 1.20396 0.00071 0.00000 0.02246 0.02249 1.22645 D68 -0.81447 0.00205 0.00000 0.03531 0.03502 -0.77945 D69 -2.90806 0.00204 0.00000 0.03643 0.03597 -2.87209 D70 0.25814 0.00108 0.00000 0.01460 0.01431 0.27246 D71 -2.48495 0.00363 0.00000 0.04523 0.04520 -2.43975 D72 2.62358 0.00037 0.00000 0.03076 0.03077 2.65436 D73 2.42560 0.00056 0.00000 0.01815 0.01795 2.44355 D74 -0.31749 0.00312 0.00000 0.04877 0.04884 -0.26865 D75 -1.49214 -0.00015 0.00000 0.03430 0.03441 -1.45773 D76 -1.86311 0.00128 0.00000 0.02460 0.02424 -1.83887 D77 1.67698 0.00383 0.00000 0.05522 0.05513 1.73211 D78 0.50233 0.00057 0.00000 0.04075 0.04070 0.54303 D79 -0.02872 0.00103 0.00000 0.01243 0.01176 -0.01695 D80 2.69049 -0.00249 0.00000 -0.05250 -0.05257 2.63792 D81 -2.75849 0.00230 0.00000 0.03745 0.03678 -2.72171 D82 -0.03928 -0.00123 0.00000 -0.02748 -0.02755 -0.06683 D83 -1.50112 0.00193 0.00000 0.00471 0.00476 -1.49636 D84 0.74558 0.00572 0.00000 0.06668 0.06676 0.81234 D85 2.91147 0.00029 0.00000 -0.01195 -0.01169 2.89978 D86 1.24007 -0.00258 0.00000 -0.06549 -0.06594 1.17413 D87 -2.79641 0.00120 0.00000 -0.00352 -0.00394 -2.80035 D88 -0.63052 -0.00422 0.00000 -0.08215 -0.08239 -0.71291 D89 -2.70749 -0.00145 0.00000 -0.02437 -0.02450 -2.73199 D90 -0.46078 0.00234 0.00000 0.03759 0.03750 -0.42328 D91 1.70510 -0.00309 0.00000 -0.04104 -0.04095 1.66415 D92 -2.31341 0.00150 0.00000 0.00122 0.00165 -2.31176 D93 -0.22553 -0.00197 0.00000 -0.02899 -0.02884 -0.25437 D94 1.89099 -0.00214 0.00000 -0.04087 -0.04147 1.84953 D95 1.64479 -0.00587 0.00000 -0.08973 -0.08978 1.55501 D96 -1.48818 -0.00474 0.00000 -0.06000 -0.05997 -1.54815 D97 -0.49977 0.00110 0.00000 -0.00595 -0.00623 -0.50600 D98 2.65045 0.00223 0.00000 0.02378 0.02358 2.67403 D99 -2.61027 0.00090 0.00000 -0.01918 -0.01897 -2.62923 D100 0.53996 0.00203 0.00000 0.01055 0.01084 0.55079 D101 1.57879 -0.00131 0.00000 -0.00494 -0.00469 1.57410 D102 -0.66254 -0.00404 0.00000 -0.05315 -0.05313 -0.71567 D103 -2.72399 -0.00180 0.00000 -0.02789 -0.02830 -2.75229 D104 3.02173 -0.00122 0.00000 -0.02703 -0.02698 2.99475 D105 -1.15056 -0.00078 0.00000 -0.02159 -0.02158 -1.17213 D106 0.92572 -0.00086 0.00000 -0.02259 -0.02261 0.90311 D107 -1.07636 -0.00026 0.00000 0.02303 0.02343 -1.05293 D108 1.03453 0.00017 0.00000 0.02847 0.02883 1.06336 D109 3.11081 0.00009 0.00000 0.02747 0.02780 3.13861 D110 0.87298 0.00219 0.00000 0.04416 0.04381 0.91679 D111 2.98387 0.00262 0.00000 0.04960 0.04922 3.03309 D112 -1.22303 0.00255 0.00000 0.04861 0.04819 -1.17485 D113 -1.56803 -0.00038 0.00000 -0.01973 -0.01968 -1.58771 D114 1.57067 -0.00079 0.00000 -0.03500 -0.03495 1.53573 D115 1.58933 -0.00045 0.00000 -0.01109 -0.01114 1.57818 D116 -1.55515 -0.00086 0.00000 -0.02636 -0.02641 -1.58156 Item Value Threshold Converged? Maximum Force 0.019647 0.000450 NO RMS Force 0.004554 0.000300 NO Maximum Displacement 0.341933 0.001800 NO RMS Displacement 0.079561 0.001200 NO Predicted change in Energy=-1.514944D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031225 0.875985 -0.391914 2 1 0 -1.741984 1.244004 0.356764 3 1 0 -1.112446 1.530857 -1.263878 4 6 0 0.390484 0.922395 0.142901 5 6 0 1.016371 2.223534 0.668446 6 1 0 0.740000 2.410577 1.707682 7 6 0 2.520310 1.951714 0.505529 8 1 0 3.078804 2.867200 0.303978 9 1 0 2.941889 1.537789 1.428453 10 6 0 2.623866 0.953719 -0.666517 11 1 0 2.974737 1.454230 -1.575772 12 8 0 1.273528 0.522768 -0.937455 13 6 0 3.491911 -0.307088 -0.449006 14 1 0 3.668789 -0.784103 -1.416883 15 35 0 5.310428 0.294076 0.109492 16 6 0 2.967780 -1.348139 0.544830 17 1 0 2.738841 -0.860769 1.500662 18 1 0 3.765494 -2.065319 0.767681 19 6 0 1.768059 -2.149066 0.036230 20 1 0 1.576613 -2.100370 -1.031569 21 6 0 0.641551 -2.484292 0.927678 22 1 0 0.712091 -2.150070 1.964264 23 8 0 1.635165 -3.483275 0.588239 24 6 0 -1.423681 -0.563323 -0.790741 25 1 0 -0.673320 -0.925167 -1.494531 26 6 0 -0.798350 -2.685494 0.450380 27 8 0 -1.446609 -1.383257 0.400800 28 6 0 -2.787073 -0.584787 -1.468794 29 1 0 -2.790505 -0.452698 -2.552174 30 6 0 -3.922654 -0.707548 -0.830992 31 6 0 -5.048817 -0.861461 -0.199295 32 1 0 -5.529589 -1.811522 -0.003192 33 35 0 -6.023410 0.639318 0.515873 34 1 0 0.462612 0.182803 0.948155 35 17 0 0.513432 3.706132 -0.257179 36 6 0 -0.943816 -3.570440 -0.779985 37 1 0 -1.997163 -3.789983 -0.973582 38 1 0 -0.521848 -3.124141 -1.683269 39 1 0 -0.413022 -4.512037 -0.618221 40 1 0 -1.345266 -3.161833 1.275519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095963 0.000000 3 H 1.093515 1.762124 0.000000 4 C 1.519683 2.167161 2.146637 0.000000 5 C 2.670750 2.943662 2.957287 1.536521 0.000000 6 H 3.146509 3.057142 3.610490 2.187553 1.091502 7 C 3.817852 4.323208 4.062615 2.393148 1.536965 8 H 4.619691 5.086998 4.670179 3.321939 2.191067 9 H 4.420108 4.813885 4.866861 2.922503 2.180705 10 C 3.666216 4.493553 3.827527 2.375739 2.445117 11 H 4.217063 5.101602 4.099783 3.148817 3.076287 12 O 2.394632 3.359836 2.610684 1.451426 2.353222 13 C 4.675648 5.518044 5.024158 3.388338 3.712283 14 H 5.088869 6.044460 5.314382 4.011527 4.519933 15 Br 6.388003 7.120394 6.683494 4.960015 4.740692 16 C 4.670788 5.379261 5.311148 3.458226 4.071870 17 H 4.561968 5.080981 5.309894 3.246224 3.629381 18 H 5.744949 6.438383 6.391714 4.550547 5.095270 19 C 4.143698 4.892450 4.850714 3.367932 4.481558 20 H 4.008574 4.911760 4.524468 3.453026 4.679751 21 C 3.978814 4.461768 4.899066 3.504914 4.729832 22 H 4.212806 4.486232 5.224850 3.586200 4.571667 23 O 5.203218 5.814283 6.010093 4.599726 5.740819 24 C 1.544245 2.164374 2.169404 2.523933 3.981162 25 H 2.141964 3.045430 2.505611 2.688186 4.177062 26 C 3.667127 4.042297 4.562341 3.811132 5.238255 27 O 2.430044 2.644180 3.372666 2.959299 4.375711 28 C 2.525178 2.787355 2.705977 3.868594 5.188511 29 H 3.086613 3.527054 2.900013 4.390102 5.659233 30 C 3.325767 3.158266 3.618717 4.712572 5.935784 31 C 4.381423 3.959461 4.727741 5.734565 6.859787 32 H 5.254433 4.879729 5.680842 6.522492 7.718961 33 Br 5.079567 4.326843 5.299049 6.430962 7.217447 34 H 2.123167 2.517168 3.031691 1.095734 2.132948 35 Cl 3.227050 3.394982 2.896333 2.815027 1.818744 36 C 4.464183 5.010803 5.126970 4.776781 6.285731 37 H 4.800274 5.213057 5.401697 5.399434 6.923874 38 H 4.234155 4.973043 4.711019 4.532294 6.041052 39 H 5.428090 5.987382 6.117404 5.545987 7.004755 40 H 4.379832 4.518063 5.340794 4.580018 5.911687 6 7 8 9 10 6 H 0.000000 7 C 2.196641 0.000000 8 H 2.765663 1.091171 0.000000 9 H 2.384961 1.095834 1.746575 0.000000 10 C 3.362768 1.542857 2.193226 2.197994 0.000000 11 H 4.085306 2.187649 2.353886 3.005567 1.095613 12 O 3.293209 2.382971 3.208822 3.067771 1.443100 13 C 4.428320 2.637675 3.288426 2.689042 1.546107 14 H 5.342910 3.535444 4.079394 3.743729 2.162160 15 Br 5.284184 3.269460 3.411589 2.982693 2.873140 16 C 4.521413 3.330285 4.223673 3.018284 2.623773 17 H 3.839261 2.991338 3.930061 2.408220 2.828824 18 H 5.483690 4.213758 5.001630 3.754641 3.531971 19 C 4.963970 4.195535 5.191596 4.112063 3.294470 20 H 5.343413 4.435382 5.358826 4.599118 3.249225 21 C 4.957604 4.835917 5.913347 4.660414 4.276792 22 H 4.567944 4.714042 5.790585 4.342740 4.495486 23 O 6.065638 5.507216 6.518699 5.255908 4.715809 24 C 4.446090 4.853945 5.765351 5.328949 4.324290 25 H 4.835166 4.740881 5.629842 5.261153 3.884232 26 C 5.469668 5.702652 6.773933 5.725568 5.118876 27 O 4.569724 5.183574 6.209277 5.370986 4.813459 28 C 5.612704 6.204845 7.033310 6.761684 5.682333 29 H 6.229701 6.582970 7.323122 7.257256 5.903315 30 C 6.156940 7.097165 7.942758 7.567601 6.756018 31 C 6.917601 8.105702 8.956251 8.500432 7.898306 32 H 7.749900 8.900652 9.802511 9.221357 8.635125 33 Br 7.092354 8.643937 9.373295 9.056304 8.733400 34 H 2.369979 2.749379 3.803342 2.865918 2.805797 35 Cl 2.364419 2.772592 2.756781 3.666125 3.492459 36 C 6.693003 6.644313 7.668093 6.787481 5.762746 37 H 7.288908 7.454019 8.468511 7.651742 6.629548 38 H 6.612406 6.309505 7.267050 6.588921 5.249594 39 H 7.393366 7.186607 8.215622 7.214201 6.252960 40 H 5.965471 6.456309 7.540924 6.363139 6.038483 11 12 13 14 15 11 H 0.000000 12 O 2.041857 0.000000 13 C 2.153906 2.418360 0.000000 14 H 2.348848 2.770386 1.093442 0.000000 15 Br 3.105081 4.176716 1.995074 2.487422 0.000000 16 C 3.514295 2.927106 1.531735 2.158210 2.893853 17 H 3.857371 3.163183 2.162148 3.063127 3.143577 18 H 4.301661 3.976880 2.155586 2.534401 2.895993 19 C 4.127755 2.886403 2.569047 2.754530 4.303799 20 H 3.858249 2.642266 2.687677 2.501645 4.580040 21 C 5.217564 3.594513 3.841878 4.189485 5.494285 22 H 5.535558 3.984877 4.116777 4.694687 5.527995 23 O 5.554849 4.301965 3.822506 3.929590 5.291988 24 C 4.902333 2.911366 4.934114 5.135566 6.847903 25 H 4.356197 2.489391 4.338697 4.345093 6.313848 26 C 5.956407 4.063460 4.987188 5.201662 6.805234 27 O 5.613062 3.580922 5.125357 5.461708 6.968203 28 C 6.112895 4.242344 6.367317 6.459147 8.296560 29 H 6.150426 4.480537 6.626708 6.566673 8.559629 30 C 7.266497 5.340910 7.435190 7.614403 9.334750 31 C 8.463719 6.514063 8.562343 8.802565 10.428066 32 H 9.244550 7.252872 9.156939 9.362920 11.043197 33 Br 9.273927 7.441173 9.610828 9.985008 11.346375 34 H 3.781204 2.080549 3.371751 4.099742 4.921082 35 Cl 3.587168 3.342803 5.001407 5.609225 5.898114 36 C 6.421498 4.657871 5.516764 5.426365 7.405485 37 H 7.251495 5.412813 6.521937 6.429218 8.441177 38 H 5.761869 4.132742 5.056625 4.807097 6.993829 39 H 6.927492 5.319363 5.740970 5.585386 7.509072 40 H 6.935440 5.033053 5.875529 6.167932 7.589545 16 17 18 19 20 16 C 0.000000 17 H 1.097067 0.000000 18 H 1.095608 1.744195 0.000000 19 C 1.529539 2.178689 2.128798 0.000000 20 H 2.232988 3.049521 2.833678 1.085918 0.000000 21 C 2.617014 2.713441 3.155971 1.475153 2.204629 22 H 2.783167 2.446414 3.280589 2.198269 3.118475 23 O 2.517252 2.988002 2.565366 1.449996 2.130642 24 C 4.656674 4.760839 5.622473 3.658642 3.379685 25 H 4.194700 4.540723 5.110833 3.130733 2.580239 26 C 3.997646 4.116361 4.616705 2.654379 2.859893 27 O 4.416878 4.358977 5.269328 3.324675 3.421374 28 C 6.144569 6.279296 7.080249 5.045919 4.640034 29 H 6.599325 6.867726 7.523503 5.509810 4.909050 30 C 7.055589 7.059434 7.969122 5.934161 5.676453 31 C 8.065756 7.971040 8.948541 6.941412 6.791458 32 H 8.527622 8.457685 9.330446 7.305556 7.186034 33 Br 9.208275 8.944111 10.158794 8.289278 8.225619 34 H 2.963498 2.564278 3.999456 2.823723 3.220743 35 Cl 5.675624 5.375783 6.703424 5.995292 5.953613 36 C 4.689813 5.109366 5.180565 3.168718 2.928645 37 H 5.737494 6.093595 6.262162 4.229565 3.953483 38 H 4.505121 5.088453 5.050699 3.025082 2.424120 39 H 4.774177 5.268364 5.036581 3.281623 3.153671 40 H 4.735585 4.693135 5.251677 3.500618 3.871271 21 22 23 24 25 21 C 0.000000 22 H 1.091416 0.000000 23 O 1.449295 2.126722 0.000000 24 C 3.302767 3.830057 4.447948 0.000000 25 H 3.166521 3.922118 4.026282 1.090547 0.000000 26 C 1.530232 2.204531 2.564654 2.536736 2.626226 27 O 2.418737 2.773518 3.733970 1.446578 2.097642 28 C 4.594199 5.145886 5.673518 1.522845 2.141139 29 H 5.292991 5.962169 6.215556 2.232284 2.413360 30 C 5.204009 5.601356 6.372458 2.503455 3.323524 31 C 6.023615 6.287254 7.222862 3.685147 4.563625 32 H 6.277110 6.553172 7.380938 4.363108 5.156846 33 Br 7.372125 7.432731 8.697975 4.930628 5.925606 34 H 2.673169 2.556758 3.865818 2.671809 2.912843 35 Cl 6.304098 6.266528 7.325339 4.718617 4.938457 36 C 2.570840 3.505764 2.920749 3.045183 2.753400 37 H 3.504630 4.319758 3.965748 3.282323 3.198612 38 H 2.929155 3.971891 3.153003 2.857918 2.212250 39 H 2.759290 3.676139 2.590167 4.079649 3.701528 40 H 2.127792 2.393899 3.075491 3.320818 3.623170 26 27 28 29 30 26 C 0.000000 27 O 1.455513 0.000000 28 C 3.471487 2.435114 0.000000 29 H 4.239031 3.375211 1.091408 0.000000 30 C 3.913498 2.846875 1.308207 2.075855 0.000000 31 C 4.670723 3.688942 2.608383 3.286807 1.300374 32 H 4.832616 4.125209 3.342792 3.980740 2.118077 33 Br 6.193539 5.005114 3.988886 4.588800 2.835713 34 H 3.172528 2.529282 4.122049 4.820678 4.815460 35 Cl 6.563101 5.493321 5.547371 5.786092 6.284003 36 C 1.522526 2.535907 3.575777 4.033761 4.131856 37 H 2.164420 2.825662 3.338035 3.776085 3.637204 38 H 2.195750 2.868658 3.409628 3.610873 4.258142 39 H 2.150963 3.449053 4.667214 5.086338 5.180437 40 H 1.098577 1.984625 4.031281 4.907072 4.135678 31 32 33 34 35 31 C 0.000000 32 H 1.082688 0.000000 33 Br 1.927079 2.553410 0.000000 34 H 5.725643 6.386616 6.516422 0.000000 35 Cl 7.197560 8.187009 7.261767 3.724146 0.000000 36 C 4.952455 4.972576 6.723361 4.364784 7.439449 37 H 4.299809 4.163412 6.168294 5.052385 7.937762 38 H 5.274026 5.442710 7.019048 4.339289 7.053947 39 H 5.915471 5.818101 7.700589 5.026111 8.278102 40 H 4.602508 4.578973 6.075429 3.816042 7.278246 36 37 38 39 40 36 C 0.000000 37 H 1.093261 0.000000 38 H 1.092319 1.767358 0.000000 39 H 1.092938 1.776836 1.752833 0.000000 40 H 2.133827 2.424458 3.071460 2.505670 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009307 -0.911124 0.399331 2 1 0 -1.718246 -1.285316 -0.348011 3 1 0 -1.075396 -1.573048 1.267240 4 6 0 0.410010 -0.931410 -0.143406 5 6 0 1.053499 -2.218908 -0.681148 6 1 0 0.774437 -2.403315 -1.720135 7 6 0 2.553823 -1.924398 -0.524453 8 1 0 3.127811 -2.832257 -0.332139 9 1 0 2.963751 -1.497652 -1.446787 10 6 0 2.648004 -0.932790 0.653787 11 1 0 3.011711 -1.433780 1.557719 12 8 0 1.292526 -0.525116 0.934892 13 6 0 3.494810 0.343044 0.440212 14 1 0 3.669420 0.816284 1.410351 15 35 0 5.319518 -0.225468 -0.132114 16 6 0 2.948861 1.382318 -0.543688 17 1 0 2.722427 0.897819 -1.501574 18 1 0 3.733909 2.113527 -0.765927 19 6 0 1.739432 2.160702 -0.023218 20 1 0 1.554624 2.101802 1.045236 21 6 0 0.602906 2.484025 -0.906308 22 1 0 0.673046 2.157938 -1.945509 23 8 0 1.582449 3.496319 -0.565411 24 6 0 -1.422274 0.519072 0.810047 25 1 0 -0.673886 0.888019 1.512249 26 6 0 -0.837362 2.659179 -0.419934 27 8 0 -1.464677 1.346532 -0.375744 28 6 0 -2.782105 0.514376 1.495534 29 1 0 -2.777521 0.374970 2.577993 30 6 0 -3.922957 0.623417 0.864684 31 6 0 -5.054851 0.763713 0.240100 32 1 0 -5.551644 1.707336 0.053051 33 35 0 -6.009501 -0.747474 -0.480031 34 1 0 0.466034 -0.185371 -0.943982 35 17 0 0.579127 -3.715477 0.237047 36 6 0 -0.990062 3.533418 0.817190 37 1 0 -2.045673 3.734940 1.017925 38 1 0 -0.556158 3.087798 1.715138 39 1 0 -0.475110 4.484372 0.658995 40 1 0 -1.396245 3.132330 -1.238865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3242830 0.0767191 0.0646438 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2761.5733348810 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.41D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.006420 -0.000539 -0.004995 Ang= -0.93 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22149952 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0063 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 -0.001373008 0.000918059 0.000859163 2 1 0.001081837 -0.001091222 0.000820382 3 1 0.000165721 -0.000054026 -0.000562798 4 6 0.007509389 -0.001186563 -0.008913505 5 6 -0.000332436 -0.006012080 0.003707124 6 1 -0.000942865 0.001715752 -0.001243958 7 6 0.003845236 0.002494671 0.001995197 8 1 -0.000517529 -0.000379258 0.000300773 9 1 -0.002611657 -0.001454075 -0.000176806 10 6 -0.006969865 -0.004103742 -0.002504452 11 1 0.001453196 0.000021981 0.001511678 12 8 -0.000781293 0.001245040 0.002665702 13 6 -0.002242618 0.000099796 -0.001697681 14 1 0.000011850 0.000996661 0.000828609 15 35 0.000370567 0.000174761 -0.000360587 16 6 0.001762958 0.000674818 0.002693825 17 1 -0.000836264 -0.001087616 -0.000308633 18 1 0.000347506 0.001126819 -0.002452465 19 6 -0.000866918 -0.003759482 0.006596981 20 1 0.000625114 -0.000355567 -0.001713239 21 6 0.002907996 -0.005020579 -0.006701396 22 1 -0.000255276 0.001619833 -0.000323267 23 8 -0.003758335 0.009487125 0.000222295 24 6 0.000639800 -0.008727552 0.009118236 25 1 0.000836821 -0.001196490 -0.002053945 26 6 -0.002798194 0.007081311 0.003521142 27 8 0.001091799 0.002977445 -0.004006515 28 6 0.002698667 0.000671581 -0.001158001 29 1 -0.000700786 0.001146455 0.000518954 30 6 -0.002123963 -0.001423019 0.000506408 31 6 0.002027816 -0.000026525 -0.000641456 32 1 -0.000408402 0.000387490 0.000002698 33 35 -0.000444668 -0.000037673 0.000059303 34 1 0.000857483 0.000906310 0.003684054 35 17 -0.001345782 0.000506130 -0.001753467 36 6 -0.001060949 -0.000075678 -0.002770208 37 1 0.000071651 0.001035966 0.000350596 38 1 0.000669048 0.001361507 -0.000653920 39 1 -0.000261462 0.000488196 0.001495226 40 1 0.001657815 -0.001146558 -0.001462051 ------------------------------------------------------------------- Cartesian Forces: Max 0.009487125 RMS 0.002775015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011118076 RMS 0.001653867 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-1.51D-02 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 5.0454D-01 1.4364D+00 Trust test= 7.96D-01 RLast= 4.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00231 0.00370 0.00394 0.00412 Eigenvalues --- 0.00461 0.00466 0.00540 0.00631 0.00834 Eigenvalues --- 0.01218 0.01734 0.01913 0.02214 0.02300 Eigenvalues --- 0.02617 0.02850 0.02903 0.03428 0.03440 Eigenvalues --- 0.03596 0.03687 0.03833 0.04109 0.04221 Eigenvalues --- 0.04573 0.04728 0.04879 0.04935 0.05126 Eigenvalues --- 0.05157 0.05400 0.05455 0.05775 0.05785 Eigenvalues --- 0.06540 0.06809 0.07128 0.07279 0.07529 Eigenvalues --- 0.07945 0.08044 0.08155 0.08404 0.08673 Eigenvalues --- 0.08974 0.09621 0.10278 0.10645 0.11070 Eigenvalues --- 0.12368 0.13133 0.14041 0.14605 0.14656 Eigenvalues --- 0.15359 0.15728 0.15816 0.15999 0.16000 Eigenvalues --- 0.16000 0.16058 0.16613 0.17377 0.17962 Eigenvalues --- 0.18354 0.18678 0.18826 0.20112 0.20490 Eigenvalues --- 0.21099 0.21941 0.22001 0.22773 0.25854 Eigenvalues --- 0.26329 0.27252 0.27543 0.28120 0.28244 Eigenvalues --- 0.28313 0.28443 0.29116 0.29682 0.29836 Eigenvalues --- 0.30233 0.30614 0.30662 0.31353 0.31484 Eigenvalues --- 0.31840 0.31880 0.32003 0.32133 0.32403 Eigenvalues --- 0.32564 0.32643 0.32725 0.32857 0.32910 Eigenvalues --- 0.33460 0.33938 0.34034 0.34061 0.34076 Eigenvalues --- 0.34296 0.34357 0.35126 0.35261 0.36442 Eigenvalues --- 0.38187 0.41457 0.65828 0.67569 RFO step: Lambda=-4.61523895D-03 EMin= 2.30572878D-03 Quartic linear search produced a step of 0.00196. Iteration 1 RMS(Cart)= 0.05249429 RMS(Int)= 0.00077338 Iteration 2 RMS(Cart)= 0.00118070 RMS(Int)= 0.00014054 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00014054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07107 -0.00051 -0.00005 -0.00441 -0.00446 2.06661 R2 2.06644 0.00040 -0.00006 -0.00248 -0.00254 2.06390 R3 2.87178 -0.00117 0.00000 -0.00438 -0.00440 2.86739 R4 2.91820 -0.00222 0.00001 -0.00917 -0.00907 2.90913 R5 2.90360 -0.00424 -0.00001 -0.01677 -0.01679 2.88681 R6 2.74280 -0.00530 -0.00004 -0.01734 -0.01738 2.72542 R7 2.07064 0.00215 -0.00008 0.00189 0.00181 2.07245 R8 2.06264 -0.00065 -0.00007 -0.00596 -0.00603 2.05661 R9 2.90444 -0.00138 0.00001 -0.00495 -0.00491 2.89953 R10 3.43693 0.00168 0.00011 0.01238 0.01249 3.44942 R11 2.06201 -0.00064 -0.00006 -0.00527 -0.00533 2.05668 R12 2.07083 -0.00060 -0.00004 -0.00425 -0.00429 2.06653 R13 2.91558 0.00135 0.00000 0.00659 0.00650 2.92208 R14 2.07041 -0.00078 -0.00007 -0.00649 -0.00657 2.06384 R15 2.72706 -0.00376 -0.00002 -0.01081 -0.01086 2.71620 R16 2.92172 -0.00416 0.00002 -0.01170 -0.01177 2.90995 R17 2.06631 -0.00117 -0.00009 -0.00879 -0.00888 2.05743 R18 3.77014 0.00029 0.00004 0.00392 0.00396 3.77410 R19 2.89456 -0.00235 0.00003 -0.00357 -0.00354 2.89102 R20 2.07316 -0.00058 -0.00004 -0.00421 -0.00426 2.06890 R21 2.07040 -0.00098 -0.00008 -0.00757 -0.00765 2.06275 R22 2.89041 -0.00129 0.00005 0.00047 0.00049 2.89090 R23 2.05209 0.00156 -0.00004 0.00223 0.00219 2.05428 R24 2.78764 -0.00141 -0.00013 -0.01059 -0.01067 2.77697 R25 2.74010 -0.00632 -0.00006 -0.01849 -0.01863 2.72147 R26 2.06248 0.00017 -0.00002 -0.00061 -0.00063 2.06185 R27 2.73877 -0.00580 -0.00005 -0.01956 -0.01951 2.71926 R28 2.89172 -0.00191 0.00000 -0.00517 -0.00516 2.88656 R29 2.06084 0.00230 -0.00009 0.00153 0.00143 2.06227 R30 2.73364 -0.01112 -0.00001 -0.03061 -0.03064 2.70300 R31 2.87776 -0.00063 0.00005 0.00079 0.00083 2.87859 R32 2.75052 -0.00876 0.00005 -0.02033 -0.02018 2.73034 R33 2.87716 -0.00030 0.00002 0.00020 0.00022 2.87737 R34 2.07601 -0.00143 -0.00009 -0.00951 -0.00960 2.06641 R35 2.06246 -0.00037 -0.00001 -0.00161 -0.00162 2.06084 R36 2.47215 0.00089 0.00001 0.00204 0.00206 2.47421 R37 2.45735 -0.00134 0.00001 -0.00159 -0.00159 2.45576 R38 2.04598 -0.00016 -0.00001 -0.00126 -0.00128 2.04471 R39 3.64165 0.00022 0.00008 0.00608 0.00617 3.64782 R40 2.06596 -0.00034 -0.00001 -0.00169 -0.00170 2.06427 R41 2.06418 0.00135 -0.00002 0.00284 0.00282 2.06701 R42 2.06535 -0.00033 -0.00003 -0.00285 -0.00289 2.06247 A1 1.87073 0.00073 0.00003 0.01176 0.01180 1.88253 A2 1.93483 -0.00001 0.00002 -0.00556 -0.00560 1.92924 A3 1.90137 -0.00104 -0.00006 -0.00538 -0.00541 1.89597 A4 1.90903 -0.00109 -0.00007 -0.00154 -0.00155 1.90748 A5 1.91066 0.00029 0.00000 0.00240 0.00237 1.91303 A6 1.93597 0.00111 0.00006 -0.00117 -0.00116 1.93481 A7 2.12623 -0.00299 0.00009 -0.01326 -0.01299 2.11324 A8 1.87425 -0.00106 0.00006 0.01070 0.01078 1.88502 A9 1.87507 0.00245 -0.00010 0.00307 0.00232 1.87738 A10 1.81308 0.00257 -0.00003 0.00617 0.00588 1.81896 A11 1.86857 -0.00161 -0.00006 -0.02388 -0.02405 1.84452 A12 1.89771 0.00097 0.00005 0.02221 0.02242 1.92014 A13 1.94726 0.00058 -0.00005 0.00474 0.00516 1.95242 A14 1.78500 -0.00076 -0.00003 -0.01359 -0.01414 1.77086 A15 1.98622 -0.00124 0.00010 -0.00644 -0.00640 1.97983 A16 1.95950 0.00053 -0.00003 0.01118 0.01115 1.97065 A17 1.84924 -0.00036 -0.00002 -0.00372 -0.00391 1.84533 A18 1.93993 0.00131 0.00004 0.00854 0.00879 1.94873 A19 1.95199 0.00058 -0.00003 0.00190 0.00204 1.95404 A20 1.93261 -0.00041 0.00001 -0.01122 -0.01112 1.92149 A21 1.83444 -0.00195 0.00000 -0.01580 -0.01635 1.81809 A22 1.84998 0.00042 0.00003 0.01690 0.01683 1.86681 A23 1.94769 0.00042 0.00001 0.00658 0.00695 1.95463 A24 1.94942 0.00098 -0.00003 0.00121 0.00085 1.95027 A25 1.93525 -0.00036 -0.00002 -0.00532 -0.00539 1.92986 A26 1.84729 0.00084 -0.00004 0.00483 0.00465 1.85194 A27 2.04688 0.00067 0.00001 -0.00573 -0.00575 2.04112 A28 1.85488 0.00075 0.00008 0.02009 0.02030 1.87517 A29 1.88545 -0.00086 -0.00007 -0.01322 -0.01342 1.87203 A30 1.88414 -0.00097 0.00005 0.00317 0.00316 1.88730 A31 1.92551 -0.00114 0.00003 -0.01361 -0.01387 1.91164 A32 1.89868 -0.00068 0.00000 -0.00187 -0.00189 1.89679 A33 1.88117 0.00075 0.00000 -0.00027 -0.00007 1.88110 A34 2.04138 -0.00093 0.00004 -0.00155 -0.00179 2.03959 A35 1.80472 -0.00040 -0.00004 -0.00588 -0.00597 1.79876 A36 1.91046 0.00103 -0.00001 0.00739 0.00755 1.91802 A37 1.91247 0.00028 -0.00001 0.00146 0.00146 1.91392 A38 1.91216 0.00242 -0.00004 0.00777 0.00777 1.91993 A39 1.90470 -0.00069 -0.00005 -0.01327 -0.01335 1.89134 A40 1.99165 -0.00349 0.00009 -0.00723 -0.00718 1.98448 A41 1.83955 0.00005 0.00002 0.01312 0.01317 1.85272 A42 1.93762 -0.00043 -0.00001 -0.00420 -0.00430 1.93331 A43 1.87126 0.00239 -0.00002 0.00506 0.00506 1.87632 A44 2.02837 -0.00111 0.00001 -0.00600 -0.00603 2.02234 A45 2.11418 0.00113 0.00001 0.01478 0.01461 2.12880 A46 2.01211 0.00099 0.00001 -0.00378 -0.00369 2.00842 A47 2.05984 0.00014 -0.00004 -0.00308 -0.00304 2.05681 A48 1.98171 0.00000 0.00000 -0.00066 -0.00072 1.98100 A49 2.04317 -0.00114 -0.00007 -0.01185 -0.01192 2.03126 A50 2.16514 0.00278 0.00002 0.01090 0.01094 2.17608 A51 1.97057 0.00010 0.00000 0.00525 0.00528 1.97585 A52 1.97939 -0.00152 0.00000 -0.00441 -0.00449 1.97491 A53 2.07308 0.00139 0.00007 0.00638 0.00646 2.07955 A54 1.87660 0.00111 -0.00010 -0.00228 -0.00239 1.87421 A55 1.89609 -0.00233 0.00008 -0.00927 -0.00914 1.88695 A56 1.93442 -0.00006 0.00000 -0.00165 -0.00169 1.93273 A57 1.93308 0.00151 0.00002 0.01138 0.01137 1.94446 A58 1.90074 -0.00117 -0.00006 -0.01100 -0.01111 1.88963 A59 1.92258 0.00096 0.00006 0.01260 0.01268 1.93526 A60 1.88817 0.00136 0.00001 0.00232 0.00218 1.89036 A61 2.00246 0.00100 0.00002 -0.00111 -0.00122 2.00125 A62 1.86626 -0.00090 -0.00006 0.00151 0.00144 1.86770 A63 2.03750 -0.00273 0.00007 -0.01931 -0.01919 2.01831 A64 1.76378 0.00071 0.00005 0.01964 0.01966 1.78345 A65 1.88324 0.00057 -0.00009 0.00117 0.00115 1.88439 A66 2.12718 -0.00644 0.00010 -0.03952 -0.03930 2.08788 A67 2.02984 0.00028 0.00003 0.00411 0.00414 2.03397 A68 2.16687 0.00070 0.00002 0.00409 0.00410 2.17097 A69 2.08585 -0.00098 -0.00005 -0.00841 -0.00847 2.07738 A70 2.18513 0.00024 -0.00002 0.00090 0.00040 2.18553 A71 2.12479 0.00053 0.00003 0.00402 0.00357 2.12835 A72 1.97316 -0.00077 0.00000 -0.00412 -0.00460 1.96855 A73 1.93037 -0.00072 -0.00002 -0.00643 -0.00649 1.92388 A74 1.97563 -0.00081 0.00001 -0.00415 -0.00416 1.97147 A75 1.91213 -0.00160 -0.00003 -0.01047 -0.01052 1.90161 A76 1.88369 0.00072 0.00002 0.00420 0.00420 1.88789 A77 1.89772 0.00116 0.00002 0.00782 0.00780 1.90552 A78 1.86167 0.00144 0.00001 0.01031 0.01031 1.87197 A79 3.12627 0.00020 -0.00005 0.00266 0.00264 3.12891 A80 3.16146 0.00002 0.00005 0.00308 0.00311 3.16457 D1 -0.98104 0.00114 0.00002 0.00535 0.00520 -0.97584 D2 -3.06417 0.00067 -0.00006 -0.00324 -0.00312 -3.06729 D3 1.18031 -0.00117 -0.00009 -0.03615 -0.03630 1.14401 D4 1.07813 0.00135 0.00003 0.01550 0.01535 1.09348 D5 -1.00500 0.00088 -0.00005 0.00690 0.00703 -0.99797 D6 -3.04371 -0.00096 -0.00008 -0.02600 -0.02615 -3.06986 D7 -3.09581 0.00171 0.00003 0.01673 0.01654 -3.07927 D8 1.10425 0.00123 -0.00004 0.00813 0.00822 1.11247 D9 -0.93447 -0.00060 -0.00008 -0.02477 -0.02496 -0.95942 D10 -3.09009 0.00033 -0.00006 0.02793 0.02784 -3.06225 D11 -0.99719 0.00146 -0.00004 0.03504 0.03496 -0.96223 D12 1.11746 0.00111 0.00009 0.04360 0.04367 1.16113 D13 1.15256 -0.00012 -0.00006 0.01551 0.01542 1.16798 D14 -3.03772 0.00102 -0.00005 0.02262 0.02253 -3.01519 D15 -0.92308 0.00066 0.00008 0.03119 0.03125 -0.89183 D16 -0.95573 0.00035 -0.00003 0.01661 0.01655 -0.93918 D17 1.13718 0.00148 -0.00001 0.02372 0.02366 1.16084 D18 -3.03136 0.00112 0.00011 0.03229 0.03238 -2.99898 D19 1.45611 -0.00060 -0.00011 -0.06715 -0.06712 1.38898 D20 -2.72915 -0.00014 -0.00020 -0.05963 -0.05981 -2.78896 D21 -0.63529 0.00033 -0.00012 -0.06122 -0.06129 -0.69658 D22 -2.71453 -0.00177 0.00000 -0.05608 -0.05614 -2.77067 D23 -0.61660 -0.00130 -0.00009 -0.04856 -0.04883 -0.66543 D24 1.47726 -0.00084 -0.00002 -0.05016 -0.05030 1.42695 D25 -0.70824 -0.00018 0.00001 -0.03821 -0.03839 -0.74662 D26 1.38969 0.00028 -0.00008 -0.03069 -0.03108 1.35862 D27 -2.79964 0.00075 0.00000 -0.03228 -0.03255 -2.83219 D28 2.81224 -0.00201 0.00020 0.01471 0.01494 2.82718 D29 0.53837 0.00061 0.00007 0.02052 0.02051 0.55888 D30 -1.44714 0.00080 0.00014 0.03538 0.03558 -1.41156 D31 2.59892 -0.00037 0.00009 0.04831 0.04814 2.64705 D32 -1.62517 0.00027 0.00012 0.06337 0.06322 -1.56195 D33 0.48259 0.00004 0.00009 0.04927 0.04889 0.53148 D34 -1.59489 0.00012 -0.00001 0.05125 0.05112 -1.54377 D35 0.46421 0.00076 0.00002 0.06631 0.06621 0.53041 D36 2.57197 0.00053 -0.00001 0.05220 0.05187 2.62385 D37 0.47304 0.00090 -0.00003 0.05970 0.05972 0.53276 D38 2.53213 0.00154 0.00000 0.07476 0.07481 2.60694 D39 -1.64328 0.00131 -0.00003 0.06066 0.06047 -1.58281 D40 1.82594 0.00066 0.00000 -0.01785 -0.01782 1.80812 D41 -0.17839 -0.00051 -0.00006 -0.04155 -0.04165 -0.22004 D42 -2.28067 -0.00031 -0.00010 -0.04570 -0.04563 -2.32630 D43 -0.29320 0.00095 0.00003 -0.01388 -0.01385 -0.30705 D44 -2.29753 -0.00021 -0.00003 -0.03758 -0.03769 -2.33521 D45 1.88337 -0.00002 -0.00007 -0.04174 -0.04166 1.84171 D46 -2.36058 -0.00050 0.00000 -0.04046 -0.04059 -2.40116 D47 1.91828 -0.00167 -0.00006 -0.06416 -0.06442 1.85386 D48 -0.18400 -0.00148 -0.00011 -0.06832 -0.06840 -0.25240 D49 -0.22598 0.00056 -0.00001 0.01634 0.01657 -0.20941 D50 -2.28474 0.00021 0.00000 0.01054 0.01060 -2.27414 D51 1.97925 0.00130 0.00001 0.01424 0.01435 1.99361 D52 -2.90435 0.00031 0.00001 -0.02679 -0.02705 -2.93139 D53 -0.95860 -0.00012 -0.00003 -0.03464 -0.03489 -0.99349 D54 1.20411 0.00021 -0.00001 -0.03404 -0.03431 1.16980 D55 -0.70303 -0.00042 -0.00007 -0.05011 -0.05017 -0.75320 D56 1.24272 -0.00084 -0.00011 -0.05796 -0.05801 1.18471 D57 -2.87776 -0.00052 -0.00009 -0.05737 -0.05743 -2.93519 D58 1.29602 -0.00047 0.00002 -0.03175 -0.03173 1.26429 D59 -3.04141 -0.00090 -0.00003 -0.03960 -0.03958 -3.08099 D60 -0.87870 -0.00057 -0.00001 -0.03900 -0.03900 -0.91770 D61 -0.92024 -0.00021 0.00002 0.00029 0.00021 -0.92003 D62 -2.92614 -0.00121 0.00005 -0.01229 -0.01231 -2.93845 D63 1.26441 -0.00148 0.00005 -0.00450 -0.00472 1.25969 D64 -3.08901 0.00056 -0.00001 -0.00228 -0.00229 -3.09130 D65 1.18828 -0.00044 0.00002 -0.01487 -0.01481 1.17347 D66 -0.90436 -0.00070 0.00002 -0.00708 -0.00722 -0.91158 D67 1.22645 0.00034 0.00004 -0.00002 -0.00002 1.22642 D68 -0.77945 -0.00066 0.00007 -0.01260 -0.01254 -0.79199 D69 -2.87209 -0.00092 0.00007 -0.00482 -0.00495 -2.87704 D70 0.27246 -0.00018 0.00003 0.05071 0.05067 0.32313 D71 -2.43975 -0.00058 0.00009 0.03739 0.03743 -2.40232 D72 2.65436 -0.00032 0.00006 0.03782 0.03795 2.69231 D73 2.44355 0.00002 0.00004 0.05216 0.05211 2.49566 D74 -0.26865 -0.00038 0.00010 0.03884 0.03887 -0.22978 D75 -1.45773 -0.00012 0.00007 0.03927 0.03939 -1.41834 D76 -1.83887 0.00120 0.00005 0.06845 0.06842 -1.77045 D77 1.73211 0.00080 0.00011 0.05514 0.05519 1.78730 D78 0.54303 0.00106 0.00008 0.05556 0.05570 0.59873 D79 -0.01695 -0.00007 0.00002 0.02446 0.02437 0.00742 D80 2.63792 -0.00029 -0.00010 0.00999 0.00977 2.64769 D81 -2.72171 -0.00019 0.00007 0.01150 0.01148 -2.71023 D82 -0.06683 -0.00040 -0.00005 -0.00298 -0.00312 -0.06996 D83 -1.49636 0.00011 0.00001 -0.04279 -0.04282 -1.53918 D84 0.81234 -0.00159 0.00013 -0.06862 -0.06853 0.74381 D85 2.89978 -0.00089 -0.00002 -0.06677 -0.06681 2.83297 D86 1.17413 -0.00006 -0.00013 -0.05883 -0.05902 1.11511 D87 -2.80035 -0.00175 -0.00001 -0.08466 -0.08474 -2.88509 D88 -0.71291 -0.00105 -0.00016 -0.08281 -0.08302 -0.79593 D89 -2.73199 -0.00012 -0.00005 -0.04799 -0.04807 -2.78006 D90 -0.42328 -0.00181 0.00007 -0.07382 -0.07379 -0.49707 D91 1.66415 -0.00111 -0.00008 -0.07197 -0.07207 1.59208 D92 -2.31176 -0.00079 0.00000 0.00044 0.00038 -2.31137 D93 -0.25437 0.00002 -0.00006 -0.00134 -0.00153 -0.25590 D94 1.84953 0.00017 -0.00008 0.00056 0.00049 1.85002 D95 1.55501 0.00026 -0.00018 -0.07134 -0.07153 1.48349 D96 -1.54815 0.00027 -0.00012 -0.06483 -0.06492 -1.61307 D97 -0.50600 -0.00034 -0.00001 -0.06082 -0.06090 -0.56689 D98 2.67403 -0.00033 0.00005 -0.05430 -0.05429 2.61974 D99 -2.62923 -0.00206 -0.00004 -0.07575 -0.07576 -2.70499 D100 0.55079 -0.00205 0.00002 -0.06923 -0.06915 0.48164 D101 1.57410 0.00110 -0.00001 0.00816 0.00806 1.58216 D102 -0.71567 0.00076 -0.00010 0.02447 0.02421 -0.69146 D103 -2.75229 0.00088 -0.00006 0.01916 0.01913 -2.73316 D104 2.99475 0.00013 -0.00005 0.03199 0.03190 3.02666 D105 -1.17213 -0.00004 -0.00004 0.02982 0.02974 -1.14240 D106 0.90311 0.00017 -0.00004 0.03300 0.03291 0.93602 D107 -1.05293 0.00049 0.00005 0.01541 0.01551 -1.03742 D108 1.06336 0.00032 0.00006 0.01324 0.01335 1.07671 D109 3.13861 0.00052 0.00005 0.01642 0.01652 -3.12805 D110 0.91679 0.00023 0.00009 0.02994 0.03003 0.94682 D111 3.03309 0.00007 0.00010 0.02778 0.02786 3.06095 D112 -1.17485 0.00027 0.00009 0.03096 0.03103 -1.14381 D113 -1.58771 -0.00023 -0.00004 -0.03255 -0.03255 -1.62026 D114 1.53573 0.00023 -0.00007 0.03138 0.03133 1.56706 D115 1.57818 -0.00016 -0.00002 -0.02656 -0.02660 1.55159 D116 -1.58156 0.00030 -0.00005 0.03737 0.03729 -1.54428 Item Value Threshold Converged? Maximum Force 0.011118 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.238200 0.001800 NO RMS Displacement 0.052603 0.001200 NO Predicted change in Energy=-2.803846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020563 0.869222 -0.376753 2 1 0 -1.710035 1.238205 0.387739 3 1 0 -1.113645 1.515861 -1.251982 4 6 0 0.409105 0.913788 0.129640 5 6 0 1.023816 2.214797 0.642646 6 1 0 0.712071 2.436233 1.661566 7 6 0 2.523141 1.908884 0.529881 8 1 0 3.111689 2.810588 0.371615 9 1 0 2.883754 1.450876 1.455119 10 6 0 2.621815 0.935403 -0.667464 11 1 0 2.995520 1.453338 -1.553384 12 8 0 1.277197 0.513498 -0.950273 13 6 0 3.488314 -0.322808 -0.474306 14 1 0 3.639974 -0.793958 -1.444037 15 35 0 5.326314 0.274036 0.029897 16 6 0 2.988360 -1.358108 0.534991 17 1 0 2.786421 -0.876132 1.497040 18 1 0 3.790294 -2.075853 0.717321 19 6 0 1.767088 -2.144677 0.055324 20 1 0 1.581401 -2.125848 -1.015613 21 6 0 0.634209 -2.440531 0.943307 22 1 0 0.706741 -2.062362 1.964185 23 8 0 1.613473 -3.450914 0.641965 24 6 0 -1.424858 -0.568237 -0.751111 25 1 0 -0.678128 -0.944879 -1.452170 26 6 0 -0.806875 -2.638570 0.477134 27 8 0 -1.455797 -1.347999 0.447620 28 6 0 -2.781250 -0.583873 -1.444189 29 1 0 -2.780975 -0.403408 -2.519704 30 6 0 -3.924652 -0.748890 -0.828026 31 6 0 -5.058259 -0.945266 -0.223741 32 1 0 -5.540900 -1.905632 -0.099226 33 35 0 -6.098851 0.513268 0.494639 34 1 0 0.488774 0.200928 0.959231 35 17 0 0.558494 3.676950 -0.346038 36 6 0 -0.957128 -3.480571 -0.782585 37 1 0 -2.013254 -3.673241 -0.984407 38 1 0 -0.521834 -3.006540 -1.667027 39 1 0 -0.440649 -4.431017 -0.637395 40 1 0 -1.338333 -3.145640 1.287179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093602 0.000000 3 H 1.092169 1.766765 0.000000 4 C 1.517356 2.159308 2.142461 0.000000 5 C 2.651269 2.914215 2.940555 1.527635 0.000000 6 H 3.100368 2.987390 3.559365 2.180923 1.088309 7 C 3.802725 4.288332 4.068871 2.370561 1.534364 8 H 4.626495 5.071653 4.708060 3.310644 2.188067 9 H 4.351754 4.720955 4.828231 2.858189 2.168653 10 C 3.654560 4.468788 3.825213 2.352006 2.430399 11 H 4.225467 5.094750 4.120678 3.132607 3.047947 12 O 2.394820 3.352466 2.609958 1.442230 2.344357 13 C 4.664807 5.495700 5.016324 3.372752 3.709551 14 H 5.062200 6.008966 5.288576 3.978865 4.500125 15 Br 6.387680 7.111109 6.682695 4.959655 4.759569 16 C 4.675868 5.370050 5.317839 3.460979 4.078807 17 H 4.588081 5.091079 5.337534 3.274940 3.659318 18 H 5.745851 6.430024 6.389614 4.551457 5.105746 19 C 4.128108 4.862589 4.838100 3.347215 4.461212 20 H 4.018558 4.911191 4.536649 3.453298 4.679949 21 C 3.928777 4.397411 4.850497 3.458927 4.681267 22 H 4.130104 4.384031 5.144047 3.508790 4.487882 23 O 5.161347 5.753100 5.974367 4.556709 5.696312 24 C 1.539444 2.154422 2.165915 2.517050 3.960283 25 H 2.136527 3.035778 2.506988 2.671861 4.155529 26 C 3.616544 3.981591 4.510349 3.770756 5.189797 27 O 2.405222 2.599360 3.347747 2.948669 4.345116 28 C 2.520105 2.797040 2.688259 3.859830 5.163910 29 H 3.051373 3.506427 2.840898 4.350935 5.597489 30 C 3.354947 3.214212 3.634639 4.739522 5.952618 31 C 4.429308 4.043768 4.761765 5.785587 6.908564 32 H 5.311336 4.979596 5.712798 6.588176 7.786130 33 Br 5.164788 4.449569 5.376631 6.530476 7.324581 34 H 2.123574 2.497460 3.030884 1.096693 2.107644 35 Cl 3.221443 3.410591 2.878730 2.807784 1.825353 36 C 4.369145 4.919692 5.020873 4.691390 6.196180 37 H 4.689206 5.108525 5.273298 5.305634 6.822029 38 H 4.115225 4.863306 4.579805 4.411760 5.914895 39 H 5.338236 5.899348 6.016311 5.466018 6.924594 40 H 4.357610 4.490573 5.312948 4.568631 5.893170 6 7 8 9 10 6 H 0.000000 7 C 2.199724 0.000000 8 H 2.749961 1.088350 0.000000 9 H 2.393691 1.093563 1.753497 0.000000 10 C 3.365115 1.546298 2.199087 2.199928 0.000000 11 H 4.064004 2.184183 2.358229 3.010580 1.092138 12 O 3.292109 2.385442 3.223255 3.040660 1.437353 13 C 4.458900 2.630666 3.267354 2.689634 1.539879 14 H 5.352711 3.528317 4.070433 3.743829 2.151837 15 Br 5.350578 3.283366 3.384587 3.063056 2.870197 16 C 4.565927 3.299954 4.173719 2.957697 2.615425 17 H 3.911747 2.959904 3.868370 2.329420 2.827337 18 H 5.543101 4.185563 4.945434 3.715370 3.514346 19 C 4.967677 4.150684 5.144185 4.016761 3.277175 20 H 5.360560 4.422046 5.351130 4.538017 3.251911 21 C 4.929988 4.759873 5.834294 4.523875 4.235810 22 H 4.508765 4.596448 5.662657 4.164297 4.424893 23 O 6.042401 5.437600 6.443923 5.128584 4.687337 24 C 4.406168 4.833608 5.766909 5.244846 4.317811 25 H 4.802075 4.724470 5.638478 5.184494 3.878253 26 C 5.428047 5.636588 6.712645 5.594709 5.083238 27 O 4.527000 5.142568 6.177504 5.261222 4.804608 28 C 5.565074 6.184445 7.038910 6.681202 5.666094 29 H 6.143935 6.540665 7.308419 7.164268 5.866289 30 C 6.151607 7.105048 7.976159 7.510400 6.761572 31 C 6.948785 8.135831 9.011600 8.463783 7.919428 32 H 7.813567 8.942878 9.865685 9.200920 8.661657 33 Br 7.172737 8.734285 9.493517 9.082335 8.807877 34 H 2.353661 2.690744 3.746371 2.746671 2.781268 35 Cl 2.365045 2.784444 2.790056 3.688686 3.446257 36 C 6.615789 6.548364 7.580642 6.639192 5.685325 37 H 7.194042 7.350650 8.375194 7.495902 6.543998 38 H 6.498140 6.185440 7.155245 6.419843 5.140094 39 H 7.333014 7.095134 8.128840 7.072972 6.178839 40 H 5.958324 6.405677 7.491168 6.243571 6.013178 11 12 13 14 15 11 H 0.000000 12 O 2.049311 0.000000 13 C 2.135873 2.411430 0.000000 14 H 2.340431 2.745170 1.088743 0.000000 15 Br 3.054527 4.172940 1.997170 2.481297 0.000000 16 C 3.502227 2.938877 1.529864 2.158569 2.895694 17 H 3.843858 3.193458 2.164493 3.063534 3.150627 18 H 4.271177 3.975080 2.141105 2.517403 2.890309 19 C 4.128280 2.883941 2.561705 2.753221 4.303360 20 H 3.885808 2.657623 2.679606 2.489016 4.569126 21 C 5.193406 3.567263 3.826263 4.176749 5.497184 22 H 5.474664 3.931227 4.087718 4.672117 5.526362 23 O 5.548089 4.285425 3.813940 3.939229 5.294815 24 C 4.926474 2.917348 4.927080 5.116993 6.848191 25 H 4.388323 2.490393 4.324631 4.320746 6.303618 26 C 5.943477 4.039354 4.971584 5.183431 6.804359 27 O 5.627231 3.590061 5.132758 5.463718 6.985880 28 C 6.126437 4.233104 6.349509 6.424660 8.285019 29 H 6.144035 4.446637 6.595008 6.522129 8.525698 30 C 7.298269 5.354232 7.433622 7.589800 9.346806 31 C 8.507914 6.541700 8.572873 8.784718 10.458986 32 H 9.288042 7.284430 9.174570 9.345201 11.084402 33 Br 9.369402 7.516239 9.672208 10.015588 11.437115 34 H 3.763713 2.089382 3.365497 4.086019 4.926540 35 Cl 3.513008 3.299858 4.959674 5.539868 5.869690 36 C 6.368753 4.579620 5.461544 5.365516 7.364703 37 H 7.189809 5.325130 6.461645 6.360857 8.395181 38 H 5.681127 4.017576 4.970542 4.718674 6.916832 39 H 6.875458 5.243769 5.686891 5.525427 7.472661 40 H 6.928324 5.023592 5.862400 6.146014 7.595555 16 17 18 19 20 16 C 0.000000 17 H 1.094814 0.000000 18 H 1.091558 1.747871 0.000000 19 C 1.529796 2.174119 2.129868 0.000000 20 H 2.230097 3.054062 2.807983 1.087079 0.000000 21 C 2.623049 2.717716 3.185111 1.469509 2.198537 22 H 2.782867 2.439351 3.326131 2.185146 3.106165 23 O 2.506310 2.955751 2.575853 1.440139 2.122355 24 C 4.664167 4.783708 5.623789 3.650209 3.396131 25 H 4.190788 4.550349 5.094368 3.113059 2.586647 26 C 4.005838 4.130154 4.637704 2.654645 2.862698 27 O 4.445027 4.395493 5.303205 3.342990 3.459866 28 C 6.148577 6.303587 7.076957 5.037065 4.646944 29 H 6.597563 6.881395 7.513785 5.508871 4.925384 30 C 7.072389 7.103564 7.979305 5.926587 5.678716 31 C 8.092848 8.031493 8.969989 6.935548 6.790134 32 H 8.570315 8.541207 9.368399 7.313530 7.184388 33 Br 9.277988 9.048939 10.224886 8.314485 8.260270 34 H 2.976324 2.593932 4.017746 2.820106 3.241563 35 Cl 5.659706 5.393621 6.683562 5.959289 5.930189 36 C 4.669875 5.098427 5.173100 3.147707 2.886816 37 H 5.717040 6.084265 6.255293 4.208150 3.913686 38 H 4.459559 5.049209 5.014552 2.991398 2.371403 39 H 4.751353 5.254237 5.028213 3.252893 3.089585 40 H 4.741448 4.712569 5.269914 3.487554 3.855862 21 22 23 24 25 21 C 0.000000 22 H 1.091085 0.000000 23 O 1.438971 2.120968 0.000000 24 C 3.258265 3.761511 4.413835 0.000000 25 H 3.114083 3.852028 3.989618 1.091306 0.000000 26 C 1.527501 2.198721 2.558350 2.485311 2.570483 27 O 2.409866 2.736212 3.725646 1.430365 2.092004 28 C 4.562091 5.095982 5.646729 1.523286 2.133896 29 H 5.273119 5.917901 6.212456 2.234757 2.419665 30 C 5.175179 5.565200 6.335032 2.507493 3.311779 31 C 6.000167 6.266590 7.179117 3.690782 4.549130 32 H 6.285298 6.581433 7.356787 4.376686 5.138099 33 Br 7.366160 7.423578 8.672737 4.956587 5.941422 34 H 2.645507 2.485945 3.834261 2.679342 2.913656 35 Cl 6.252336 6.188603 7.272934 4.703125 4.910607 36 C 2.567633 3.510631 2.939083 2.949823 2.637409 37 H 3.499245 4.322905 3.980912 3.168862 3.073324 38 H 2.910437 3.947983 3.176231 2.756751 2.078711 39 H 2.759705 3.700710 2.610897 3.987815 3.587954 40 H 2.122816 2.411257 3.036882 3.287114 3.575368 26 27 28 29 30 26 C 0.000000 27 O 1.444834 0.000000 28 C 3.436774 2.433034 0.000000 29 H 4.227771 3.384281 1.090550 0.000000 30 C 3.872320 2.842789 1.309295 2.071021 0.000000 31 C 4.629554 3.686550 2.608614 3.278884 1.299534 32 H 4.824975 4.159094 3.342400 3.966432 2.116946 33 Br 6.159496 5.002446 3.996154 4.575463 2.840709 34 H 3.158144 2.538164 4.133449 4.812428 4.855386 35 Cl 6.513650 5.471506 5.523988 5.703174 6.318146 36 C 1.522640 2.511959 3.486546 3.976548 4.033651 37 H 2.159165 2.787151 3.216428 3.693012 3.497102 38 H 2.194100 2.845133 3.320231 3.550644 4.168942 39 H 2.142233 3.422394 4.574914 5.024126 5.072738 40 H 1.093499 1.987503 4.013107 4.908503 4.111879 31 32 33 34 35 31 C 0.000000 32 H 1.082012 0.000000 33 Br 1.930342 2.552462 0.000000 34 H 5.786429 6.474172 6.611369 0.000000 35 Cl 7.275146 8.272168 7.418616 3.713666 0.000000 36 C 4.853798 4.894730 6.634709 4.321805 7.329243 37 H 4.158427 4.043795 6.033783 5.004704 7.813239 38 H 5.187589 5.372246 6.940098 4.266897 6.897910 39 H 5.800335 5.716621 7.598861 4.986778 8.174491 40 H 4.578469 4.595793 6.056257 3.826930 7.267261 36 37 38 39 40 36 C 0.000000 37 H 1.092362 0.000000 38 H 1.093812 1.770535 0.000000 39 H 1.091410 1.779811 1.759507 0.000000 40 H 2.131060 2.427753 3.068119 2.482341 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980082 -0.945461 0.353764 2 1 0 -1.666890 -1.314305 -0.413188 3 1 0 -1.046998 -1.615565 1.213599 4 6 0 0.445177 -0.938718 -0.166774 5 6 0 1.089660 -2.209601 -0.717381 6 1 0 0.773917 -2.414505 -1.738526 7 6 0 2.581227 -1.865831 -0.610974 8 1 0 3.195435 -2.754773 -0.480450 9 1 0 2.920158 -1.375728 -1.527928 10 6 0 2.665458 -0.919540 0.609057 11 1 0 3.061768 -1.448580 1.478437 12 8 0 1.312814 -0.541424 0.914611 13 6 0 3.495729 0.366133 0.438992 14 1 0 3.644224 0.817425 1.418606 15 35 0 5.344078 -0.167971 -0.096758 16 6 0 2.958036 1.411766 -0.539793 17 1 0 2.759651 0.948098 -1.511530 18 1 0 3.738461 2.155312 -0.711769 19 6 0 1.720797 2.152855 -0.029593 20 1 0 1.546311 2.102844 1.042225 21 6 0 0.571599 2.439346 -0.899493 22 1 0 0.644187 2.088323 -1.930017 23 8 0 1.526179 3.468356 -0.582387 24 6 0 -1.419292 0.470893 0.767193 25 1 0 -0.676085 0.850499 1.470394 26 6 0 -0.869612 2.586645 -0.415269 27 8 0 -1.483145 1.278552 -0.411601 28 6 0 -2.768674 0.432678 1.472959 29 1 0 -2.752866 0.226089 2.543646 30 6 0 -3.922165 0.581499 0.871656 31 6 0 -5.066593 0.761634 0.282908 32 1 0 -5.576187 1.711259 0.186591 33 35 0 -6.074515 -0.706717 -0.461580 34 1 0 0.497352 -0.203916 -0.979228 35 17 0 0.673790 -3.707576 0.239194 36 6 0 -1.030038 3.393245 0.866173 37 1 0 -2.088926 3.552109 1.082446 38 1 0 -0.573363 2.909792 1.734589 39 1 0 -0.540861 4.360658 0.739704 40 1 0 -1.422565 3.098681 -1.207609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3333907 0.0756863 0.0642309 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2765.5732803141 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.41D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004369 -0.000594 -0.002829 Ang= -0.60 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22436443 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0063 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 -0.000483752 0.001097361 -0.000953326 2 1 -0.000125040 0.000221638 0.001104495 3 1 -0.000231914 0.001029858 -0.000709065 4 6 0.000875231 0.000442302 -0.005217728 5 6 0.000018531 -0.002646979 0.001966702 6 1 -0.000889081 0.001841538 0.000811887 7 6 0.000724105 0.002461138 -0.001464180 8 1 0.001208083 0.000523235 0.000237345 9 1 -0.001209806 -0.001154812 0.000758290 10 6 -0.000536674 -0.001751025 0.000175854 11 1 -0.000072915 0.001701867 -0.001169973 12 8 -0.000546943 0.000010311 0.002253933 13 6 -0.001891434 0.001071601 0.001761628 14 1 0.000100174 -0.001059361 -0.001540354 15 35 -0.000344329 0.000324025 -0.000055004 16 6 -0.000387090 0.001091227 -0.000337534 17 1 -0.000032257 -0.000677916 0.000913531 18 1 0.001139115 -0.001265004 -0.000626764 19 6 0.002774918 -0.000682077 0.000166802 20 1 0.001016009 -0.000294496 -0.001341169 21 6 0.000121062 -0.000700798 -0.001360954 22 1 -0.000792558 0.000726090 0.000817846 23 8 -0.002162567 0.001548065 0.001005205 24 6 -0.001074482 -0.001690618 0.003463823 25 1 0.000870290 -0.000805139 -0.000948965 26 6 -0.000691995 0.003588319 -0.000017647 27 8 0.000416020 0.000625748 -0.001377209 28 6 0.000570924 0.000470992 0.001002280 29 1 0.000130316 0.000963805 -0.000083322 30 6 -0.000065779 -0.001069706 0.000348320 31 6 -0.000500539 0.000854542 -0.002227976 32 1 -0.000075914 -0.000200875 0.000987708 33 35 0.000598854 -0.000682015 0.000342925 34 1 0.001181561 -0.001162093 0.001635008 35 17 0.000496939 -0.000610506 -0.000592213 36 6 0.000123849 -0.000652808 -0.001255863 37 1 -0.000071019 0.000181242 -0.000142617 38 1 0.000079202 -0.000643520 0.000315383 39 1 -0.000097953 -0.000853765 0.000213479 40 1 -0.000161144 -0.002171390 0.001139421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005217728 RMS 0.001220237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077519 RMS 0.000654378 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.86D-03 DEPred=-2.80D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 8.4853D-01 1.3988D+00 Trust test= 1.02D+00 RLast= 4.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00231 0.00379 0.00394 0.00404 Eigenvalues --- 0.00458 0.00470 0.00531 0.00595 0.00813 Eigenvalues --- 0.01279 0.01751 0.01994 0.02215 0.02315 Eigenvalues --- 0.02719 0.02888 0.02947 0.03421 0.03457 Eigenvalues --- 0.03644 0.03751 0.03816 0.04179 0.04269 Eigenvalues --- 0.04538 0.04766 0.04851 0.04963 0.05162 Eigenvalues --- 0.05194 0.05403 0.05516 0.05827 0.05861 Eigenvalues --- 0.06590 0.06899 0.06958 0.07235 0.07510 Eigenvalues --- 0.07866 0.08004 0.08054 0.08315 0.08592 Eigenvalues --- 0.08953 0.09616 0.10197 0.10631 0.11047 Eigenvalues --- 0.12197 0.12933 0.14339 0.14564 0.14646 Eigenvalues --- 0.15339 0.15714 0.15870 0.15999 0.16000 Eigenvalues --- 0.16015 0.16110 0.16484 0.17384 0.18040 Eigenvalues --- 0.18319 0.18695 0.19308 0.20185 0.20729 Eigenvalues --- 0.21375 0.21893 0.22006 0.23017 0.26101 Eigenvalues --- 0.26188 0.27096 0.27488 0.28167 0.28262 Eigenvalues --- 0.28440 0.28714 0.29284 0.29817 0.30098 Eigenvalues --- 0.30220 0.30596 0.31314 0.31445 0.31673 Eigenvalues --- 0.31840 0.31869 0.32004 0.32250 0.32404 Eigenvalues --- 0.32583 0.32634 0.32709 0.32847 0.32908 Eigenvalues --- 0.33307 0.33522 0.34059 0.34061 0.34119 Eigenvalues --- 0.34163 0.34362 0.34706 0.35221 0.36397 Eigenvalues --- 0.37776 0.40440 0.65832 0.67538 RFO step: Lambda=-2.78439785D-03 EMin= 2.20685992D-03 Quartic linear search produced a step of 0.26114. Iteration 1 RMS(Cart)= 0.08233811 RMS(Int)= 0.00654932 Iteration 2 RMS(Cart)= 0.00867747 RMS(Int)= 0.00204526 Iteration 3 RMS(Cart)= 0.00011697 RMS(Int)= 0.00204347 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00204347 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00204347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06661 0.00092 -0.00116 0.00289 0.00173 2.06834 R2 2.06390 0.00120 -0.00066 0.00460 0.00394 2.06784 R3 2.86739 0.00046 -0.00115 0.00004 -0.00113 2.86626 R4 2.90913 0.00113 -0.00237 0.00136 -0.00090 2.90823 R5 2.88681 0.00013 -0.00438 -0.00419 -0.00849 2.87833 R6 2.72542 -0.00193 -0.00454 -0.01150 -0.01612 2.70930 R7 2.07245 0.00208 0.00047 0.00925 0.00972 2.08217 R8 2.05661 0.00139 -0.00158 0.00443 0.00285 2.05946 R9 2.89953 -0.00008 -0.00128 -0.00190 -0.00314 2.89639 R10 3.44942 -0.00029 0.00326 0.00013 0.00339 3.45281 R11 2.05668 0.00105 -0.00139 0.00322 0.00183 2.05851 R12 2.06653 0.00073 -0.00112 0.00210 0.00098 2.06752 R13 2.92208 0.00056 0.00170 0.00508 0.00657 2.92865 R14 2.06384 0.00173 -0.00171 0.00559 0.00388 2.06772 R15 2.71620 -0.00059 -0.00284 -0.00440 -0.00737 2.70883 R16 2.90995 0.00009 -0.00307 -0.00300 -0.00617 2.90378 R17 2.05743 0.00184 -0.00232 0.00577 0.00345 2.06088 R18 3.77410 -0.00023 0.00103 -0.00135 -0.00031 3.77379 R19 2.89102 0.00005 -0.00092 -0.00012 -0.00092 2.89011 R20 2.06890 0.00051 -0.00111 0.00140 0.00029 2.06919 R21 2.06275 0.00156 -0.00200 0.00489 0.00289 2.06564 R22 2.89090 -0.00070 0.00013 -0.00270 -0.00260 2.88830 R23 2.05428 0.00114 0.00057 0.00502 0.00559 2.05987 R24 2.77697 0.00174 -0.00279 0.00846 0.00587 2.78284 R25 2.72147 -0.00023 -0.00486 -0.00427 -0.00915 2.71232 R26 2.06185 0.00097 -0.00016 0.00336 0.00319 2.06505 R27 2.71926 -0.00144 -0.00509 -0.01055 -0.01562 2.70365 R28 2.88656 -0.00005 -0.00135 -0.00099 -0.00232 2.88424 R29 2.06227 0.00148 0.00037 0.00726 0.00764 2.06991 R30 2.70300 -0.00192 -0.00800 -0.01428 -0.02244 2.68056 R31 2.87859 -0.00076 0.00022 -0.00333 -0.00311 2.87549 R32 2.73034 -0.00034 -0.00527 -0.00723 -0.01239 2.71795 R33 2.87737 0.00180 0.00006 0.00630 0.00636 2.88373 R34 2.06641 0.00193 -0.00251 0.00594 0.00344 2.06985 R35 2.06084 0.00024 -0.00042 0.00054 0.00011 2.06095 R36 2.47421 -0.00009 0.00054 0.00017 0.00070 2.47491 R37 2.45576 -0.00044 -0.00041 -0.00126 -0.00167 2.45410 R38 2.04471 0.00032 -0.00033 0.00095 0.00062 2.04533 R39 3.64782 -0.00071 0.00161 -0.00425 -0.00264 3.64518 R40 2.06427 0.00006 -0.00044 -0.00002 -0.00046 2.06380 R41 2.06701 -0.00050 0.00074 -0.00060 0.00014 2.06714 R42 2.06247 0.00073 -0.00075 0.00226 0.00150 2.06397 A1 1.88253 -0.00009 0.00308 0.00424 0.00730 1.88983 A2 1.92924 -0.00021 -0.00146 -0.00486 -0.00649 1.92275 A3 1.89597 0.00058 -0.00141 0.00417 0.00283 1.89880 A4 1.90748 0.00028 -0.00041 0.00244 0.00225 1.90972 A5 1.91303 0.00023 0.00062 0.00448 0.00498 1.91801 A6 1.93481 -0.00076 -0.00030 -0.01001 -0.01042 1.92439 A7 2.11324 -0.00085 -0.00339 -0.00565 -0.00883 2.10441 A8 1.88502 0.00046 0.00281 0.00644 0.00928 1.89430 A9 1.87738 0.00057 0.00060 0.00726 0.00739 1.88478 A10 1.81896 0.00039 0.00153 0.00339 0.00468 1.82364 A11 1.84452 -0.00020 -0.00628 -0.01002 -0.01626 1.82826 A12 1.92014 -0.00042 0.00586 -0.00185 0.00406 1.92420 A13 1.95242 0.00069 0.00135 0.01408 0.01587 1.96829 A14 1.77086 0.00009 -0.00369 -0.00682 -0.01104 1.75982 A15 1.97983 -0.00060 -0.00167 -0.01063 -0.01258 1.96725 A16 1.97065 0.00020 0.00291 0.01418 0.01703 1.98768 A17 1.84533 -0.00002 -0.00102 -0.00257 -0.00359 1.84174 A18 1.94873 -0.00036 0.00230 -0.00787 -0.00548 1.94324 A19 1.95404 0.00071 0.00053 0.01116 0.01192 1.96596 A20 1.92149 -0.00060 -0.00290 -0.01411 -0.01696 1.90453 A21 1.81809 -0.00056 -0.00427 -0.01109 -0.01601 1.80208 A22 1.86681 0.00015 0.00439 0.00913 0.01346 1.88027 A23 1.95463 0.00014 0.00181 0.00435 0.00663 1.96127 A24 1.95027 0.00015 0.00022 -0.00017 -0.00047 1.94980 A25 1.92986 -0.00043 -0.00141 -0.00692 -0.00823 1.92162 A26 1.85194 0.00020 0.00121 0.00324 0.00428 1.85622 A27 2.04112 -0.00052 -0.00150 -0.00127 -0.00278 2.03834 A28 1.87517 -0.00005 0.00530 0.00106 0.00646 1.88163 A29 1.87203 0.00074 -0.00350 0.00295 -0.00061 1.87142 A30 1.88730 0.00008 0.00083 0.00127 0.00199 1.88929 A31 1.91164 0.00023 -0.00362 -0.00483 -0.00881 1.90283 A32 1.89679 0.00026 -0.00049 -0.00030 -0.00093 1.89586 A33 1.88110 -0.00100 -0.00002 -0.00765 -0.00743 1.87366 A34 2.03959 0.00066 -0.00047 0.00898 0.00830 2.04789 A35 1.79876 0.00024 -0.00156 -0.00040 -0.00200 1.79676 A36 1.91802 -0.00051 0.00197 -0.00069 0.00147 1.91949 A37 1.91392 0.00030 0.00038 -0.00119 -0.00087 1.91305 A38 1.91993 0.00029 0.00203 0.00699 0.00907 1.92900 A39 1.89134 0.00093 -0.00349 -0.00014 -0.00379 1.88755 A40 1.98448 -0.00135 -0.00187 -0.00700 -0.00877 1.97570 A41 1.85272 -0.00015 0.00344 0.00428 0.00775 1.86047 A42 1.93331 0.00047 -0.00112 -0.00183 -0.00315 1.93017 A43 1.87632 -0.00011 0.00132 -0.00173 -0.00032 1.87600 A44 2.02234 -0.00091 -0.00158 -0.00656 -0.00819 2.01415 A45 2.12880 0.00050 0.00382 0.00291 0.00655 2.13535 A46 2.00842 0.00103 -0.00096 0.00220 0.00133 2.00975 A47 2.05681 0.00044 -0.00079 0.00593 0.00526 2.06207 A48 1.98100 0.00011 -0.00019 0.00156 0.00137 1.98237 A49 2.03126 -0.00014 -0.00311 0.00010 -0.00288 2.02837 A50 2.17608 0.00130 0.00286 0.01374 0.01651 2.19259 A51 1.97585 0.00069 0.00138 0.00305 0.00443 1.98028 A52 1.97491 -0.00106 -0.00117 -0.01040 -0.01163 1.96328 A53 2.07955 -0.00009 0.00169 -0.00103 0.00073 2.08027 A54 1.87421 -0.00027 -0.00062 -0.00296 -0.00355 1.87066 A55 1.88695 0.00105 -0.00239 -0.00037 -0.00285 1.88411 A56 1.93273 -0.00073 -0.00044 -0.00292 -0.00344 1.92929 A57 1.94446 -0.00006 0.00297 0.00671 0.00956 1.95402 A58 1.88963 0.00011 -0.00290 -0.00484 -0.00781 1.88181 A59 1.93526 -0.00012 0.00331 0.00418 0.00771 1.94298 A60 1.89036 -0.00110 0.00057 -0.00230 -0.00179 1.88857 A61 2.00125 0.00010 -0.00032 0.00169 0.00115 2.00240 A62 1.86770 0.00017 0.00038 -0.00536 -0.00487 1.86283 A63 2.01831 0.00135 -0.00501 0.01006 0.00520 2.02351 A64 1.78345 0.00031 0.00513 0.00522 0.01028 1.79373 A65 1.88439 -0.00087 0.00030 -0.01031 -0.01001 1.87438 A66 2.08788 0.00128 -0.01026 0.00006 -0.01028 2.07760 A67 2.03397 -0.00053 0.00108 -0.00246 -0.00141 2.03256 A68 2.17097 0.00060 0.00107 0.00393 0.00499 2.17596 A69 2.07738 -0.00007 -0.00221 -0.00103 -0.00326 2.07413 A70 2.18553 0.00047 0.00010 0.00874 -0.00876 2.17676 A71 2.12835 0.00005 0.00093 0.00387 -0.01284 2.11551 A72 1.96855 -0.00045 -0.00120 0.00074 -0.01883 1.94973 A73 1.92388 -0.00011 -0.00169 -0.00235 -0.00406 1.91982 A74 1.97147 0.00049 -0.00109 0.00286 0.00178 1.97325 A75 1.90161 0.00000 -0.00275 -0.00268 -0.00544 1.89616 A76 1.88789 -0.00012 0.00110 0.00076 0.00186 1.88975 A77 1.90552 -0.00011 0.00204 -0.00054 0.00146 1.90698 A78 1.87197 -0.00017 0.00269 0.00199 0.00468 1.87666 A79 3.12891 0.00064 0.00069 0.02015 0.01845 3.14736 A80 3.16457 0.00039 0.00081 0.01208 0.01126 3.17583 D1 -0.97584 0.00009 0.00136 -0.01886 -0.01767 -0.99351 D2 -3.06729 -0.00024 -0.00082 -0.02511 -0.02586 -3.09315 D3 1.14401 -0.00030 -0.00948 -0.03035 -0.03991 1.10409 D4 1.09348 0.00002 0.00401 -0.01508 -0.01126 1.08222 D5 -0.99797 -0.00030 0.00184 -0.02133 -0.01944 -1.01741 D6 -3.06986 -0.00037 -0.00683 -0.02657 -0.03350 -3.10336 D7 -3.07927 0.00001 0.00432 -0.01428 -0.01022 -3.08949 D8 1.11247 -0.00032 0.00215 -0.02054 -0.01841 1.09406 D9 -0.95942 -0.00039 -0.00652 -0.02577 -0.03246 -0.99189 D10 -3.06225 0.00004 0.00727 0.02195 0.02920 -3.03305 D11 -0.96223 0.00040 0.00913 0.02805 0.03700 -0.92523 D12 1.16113 0.00048 0.01140 0.03117 0.04256 1.20369 D13 1.16798 -0.00032 0.00403 0.01189 0.01586 1.18384 D14 -3.01519 0.00004 0.00588 0.01799 0.02366 -2.99153 D15 -0.89183 0.00012 0.00816 0.02111 0.02922 -0.86261 D16 -0.93918 -0.00032 0.00432 0.01233 0.01650 -0.92268 D17 1.16084 0.00004 0.00618 0.01844 0.02430 1.18514 D18 -2.99898 0.00012 0.00846 0.02156 0.02986 -2.96913 D19 1.38898 -0.00073 -0.01753 -0.04990 -0.06741 1.32157 D20 -2.78896 -0.00012 -0.01562 -0.03055 -0.04628 -2.83524 D21 -0.69658 -0.00077 -0.01600 -0.04927 -0.06524 -0.76182 D22 -2.77067 -0.00034 -0.01466 -0.04209 -0.05683 -2.82751 D23 -0.66543 0.00027 -0.01275 -0.02273 -0.03570 -0.70113 D24 1.42695 -0.00039 -0.01314 -0.04145 -0.05466 1.37229 D25 -0.74662 -0.00072 -0.01002 -0.04688 -0.05708 -0.80370 D26 1.35862 -0.00011 -0.00812 -0.02752 -0.03594 1.32267 D27 -2.83219 -0.00077 -0.00850 -0.04624 -0.05490 -2.88709 D28 2.82718 -0.00069 0.00390 -0.00139 0.00267 2.82985 D29 0.55888 -0.00018 0.00536 -0.00058 0.00473 0.56361 D30 -1.41156 0.00003 0.00929 0.01000 0.01931 -1.39225 D31 2.64705 -0.00047 0.01257 0.03442 0.04670 2.69375 D32 -1.56195 -0.00023 0.01651 0.04367 0.05985 -1.50210 D33 0.53148 -0.00068 0.01277 0.03008 0.04238 0.57387 D34 -1.54377 0.00049 0.01335 0.05377 0.06703 -1.47674 D35 0.53041 0.00074 0.01729 0.06301 0.08018 0.61059 D36 2.62385 0.00029 0.01355 0.04943 0.06271 2.68656 D37 0.53276 0.00035 0.01560 0.05469 0.07025 0.60301 D38 2.60694 0.00059 0.01954 0.06393 0.08340 2.69034 D39 -1.58281 0.00015 0.01579 0.05035 0.06593 -1.51688 D40 1.80812 0.00014 -0.00465 -0.03397 -0.03863 1.76949 D41 -0.22004 0.00031 -0.01088 -0.03354 -0.04446 -0.26451 D42 -2.32630 0.00038 -0.01192 -0.03683 -0.04853 -2.37483 D43 -0.30705 -0.00045 -0.00362 -0.04285 -0.04651 -0.35356 D44 -2.33521 -0.00028 -0.00984 -0.04241 -0.05234 -2.38756 D45 1.84171 -0.00021 -0.01088 -0.04571 -0.05641 1.78530 D46 -2.40116 -0.00083 -0.01060 -0.05745 -0.06820 -2.46937 D47 1.85386 -0.00066 -0.01682 -0.05701 -0.07404 1.77982 D48 -0.25240 -0.00059 -0.01786 -0.06031 -0.07810 -0.33050 D49 -0.20941 -0.00009 0.00433 0.02259 0.02707 -0.18234 D50 -2.27414 0.00033 0.00277 0.02843 0.03120 -2.24295 D51 1.99361 -0.00054 0.00375 0.02381 0.02756 2.02117 D52 -2.93139 0.00016 -0.00706 -0.01097 -0.01835 -2.94974 D53 -0.99349 0.00007 -0.00911 -0.01528 -0.02467 -1.01816 D54 1.16980 0.00012 -0.00896 -0.01667 -0.02598 1.14382 D55 -0.75320 -0.00018 -0.01310 -0.01871 -0.03185 -0.78505 D56 1.18471 -0.00026 -0.01515 -0.02302 -0.03817 1.14654 D57 -2.93519 -0.00021 -0.01500 -0.02441 -0.03948 -2.97467 D58 1.26429 0.00018 -0.00829 -0.01533 -0.02362 1.24067 D59 -3.08099 0.00010 -0.01034 -0.01964 -0.02994 -3.11093 D60 -0.91770 0.00015 -0.01018 -0.02103 -0.03125 -0.94895 D61 -0.92003 0.00072 0.00005 0.00630 0.00620 -0.91383 D62 -2.93845 0.00022 -0.00321 -0.00253 -0.00587 -2.94432 D63 1.25969 0.00057 -0.00123 0.00414 0.00256 1.26225 D64 -3.09130 0.00029 -0.00060 0.00025 -0.00039 -3.09169 D65 1.17347 -0.00021 -0.00387 -0.00858 -0.01246 1.16101 D66 -0.91158 0.00013 -0.00189 -0.00191 -0.00403 -0.91561 D67 1.22642 0.00011 -0.00001 0.00174 0.00167 1.22809 D68 -0.79199 -0.00039 -0.00328 -0.00709 -0.01040 -0.80239 D69 -2.87704 -0.00004 -0.00129 -0.00042 -0.00197 -2.87901 D70 0.32313 0.00095 0.01323 0.07823 0.09132 0.41445 D71 -2.40232 0.00078 0.00978 0.07099 0.08067 -2.32165 D72 2.69231 0.00127 0.00991 0.07566 0.08558 2.77789 D73 2.49566 0.00069 0.01361 0.08075 0.09424 2.58990 D74 -0.22978 0.00052 0.01015 0.07351 0.08358 -0.14620 D75 -1.41834 0.00101 0.01029 0.07818 0.08850 -1.32985 D76 -1.77045 0.00070 0.01787 0.08391 0.10163 -1.66882 D77 1.78730 0.00053 0.01441 0.07667 0.09097 1.87827 D78 0.59873 0.00102 0.01455 0.08134 0.09589 0.69462 D79 0.00742 0.00025 0.00636 0.00444 0.01062 0.01804 D80 2.64769 0.00017 0.00255 0.00919 0.01157 2.65926 D81 -2.71023 0.00038 0.00300 -0.00010 0.00270 -2.70753 D82 -0.06996 0.00030 -0.00082 0.00465 0.00365 -0.06631 D83 -1.53918 -0.00037 -0.01118 -0.05521 -0.06655 -1.60573 D84 0.74381 0.00060 -0.01790 -0.04197 -0.05999 0.68382 D85 2.83297 -0.00032 -0.01745 -0.05769 -0.07526 2.75770 D86 1.11511 -0.00025 -0.01541 -0.04824 -0.06380 1.05130 D87 -2.88509 0.00072 -0.02213 -0.03500 -0.05725 -2.94234 D88 -0.79593 -0.00020 -0.02168 -0.05072 -0.07252 -0.86845 D89 -2.78006 -0.00055 -0.01255 -0.05762 -0.07021 -2.85027 D90 -0.49707 0.00042 -0.01927 -0.04438 -0.06365 -0.56072 D91 1.59208 -0.00050 -0.01882 -0.06010 -0.07892 1.51316 D92 -2.31137 -0.00028 0.00010 0.00435 0.00431 -2.30706 D93 -0.25590 0.00000 -0.00040 0.00438 0.00373 -0.25217 D94 1.85002 0.00002 0.00013 0.00561 0.00565 1.85567 D95 1.48349 -0.00116 -0.01868 -0.09248 -0.11133 1.37216 D96 -1.61307 -0.00125 -0.01695 -0.10398 -0.12069 -1.73376 D97 -0.56689 -0.00048 -0.01590 -0.08434 -0.10051 -0.66740 D98 2.61974 -0.00057 -0.01418 -0.09584 -0.10988 2.50986 D99 -2.70499 -0.00040 -0.01978 -0.09213 -0.11211 -2.81710 D100 0.48164 -0.00049 -0.01806 -0.10363 -0.12148 0.36016 D101 1.58216 -0.00005 0.00211 -0.01261 -0.01093 1.57123 D102 -0.69146 -0.00033 0.00632 -0.02133 -0.01529 -0.70675 D103 -2.73316 -0.00013 0.00500 -0.01712 -0.01243 -2.74559 D104 3.02666 0.00011 0.00833 0.02723 0.03561 3.06226 D105 -1.14240 0.00022 0.00777 0.02850 0.03630 -1.10610 D106 0.93602 0.00031 0.00859 0.03099 0.03960 0.97563 D107 -1.03742 -0.00012 0.00405 0.03494 0.03902 -0.99840 D108 1.07671 -0.00002 0.00349 0.03621 0.03971 1.11642 D109 -3.12805 0.00008 0.00431 0.03870 0.04302 -3.08504 D110 0.94682 0.00045 0.00784 0.04025 0.04805 0.99487 D111 3.06095 0.00055 0.00728 0.04151 0.04874 3.10969 D112 -1.14381 0.00065 0.00810 0.04400 0.05205 -1.09177 D113 -1.62026 0.00075 -0.00850 0.16452 0.15404 -1.46622 D114 1.56706 -0.00096 0.00818 -0.21908 -0.20837 1.35869 D115 1.55159 0.00068 -0.00695 0.15352 0.14401 1.69560 D116 -1.54428 -0.00103 0.00974 -0.23008 -0.21840 -1.76268 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.650694 0.001800 NO RMS Displacement 0.087266 0.001200 NO Predicted change in Energy=-2.070856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017045 0.913668 -0.370529 2 1 0 -1.688864 1.282433 0.410904 3 1 0 -1.113601 1.567360 -1.242739 4 6 0 0.417965 0.936217 0.120175 5 6 0 1.046815 2.231719 0.616355 6 1 0 0.703336 2.513288 1.611566 7 6 0 2.535402 1.872316 0.552187 8 1 0 3.173304 2.747294 0.433400 9 1 0 2.824020 1.373304 1.482081 10 6 0 2.617284 0.913337 -0.662495 11 1 0 3.000396 1.446822 -1.537636 12 8 0 1.272120 0.509556 -0.949345 13 6 0 3.472869 -0.351333 -0.489979 14 1 0 3.599381 -0.822014 -1.465579 15 35 0 5.325200 0.240184 -0.035009 16 6 0 2.998908 -1.385893 0.531807 17 1 0 2.820284 -0.912493 1.502856 18 1 0 3.803595 -2.110504 0.681017 19 6 0 1.762505 -2.160047 0.075665 20 1 0 1.608726 -2.202267 -1.002645 21 6 0 0.598568 -2.373202 0.952258 22 1 0 0.657694 -1.930250 1.949482 23 8 0 1.552317 -3.417338 0.735305 24 6 0 -1.430340 -0.521171 -0.743151 25 1 0 -0.677714 -0.903778 -1.440970 26 6 0 -0.841149 -2.571407 0.485954 27 8 0 -1.483348 -1.284938 0.450989 28 6 0 -2.772579 -0.521031 -1.459943 29 1 0 -2.760659 -0.240146 -2.513695 30 6 0 -3.920655 -0.793779 -0.891825 31 6 0 -5.067804 -1.092399 -0.361380 32 1 0 -5.445462 -2.098870 -0.235491 33 35 0 -6.013831 0.168936 0.749880 34 1 0 0.497337 0.241649 0.971832 35 17 0 0.660708 3.659530 -0.456369 36 6 0 -0.993933 -3.428009 -0.767676 37 1 0 -2.052409 -3.586090 -0.985294 38 1 0 -0.524988 -2.983300 -1.650235 39 1 0 -0.514226 -4.393293 -0.591550 40 1 0 -1.368150 -3.083142 1.298430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094516 0.000000 3 H 1.094251 1.773879 0.000000 4 C 1.516757 2.154790 2.145127 0.000000 5 C 2.640211 2.902980 2.926602 1.523145 0.000000 6 H 3.073629 2.946051 3.513274 2.189255 1.089818 7 C 3.793454 4.267593 4.077987 2.355092 1.532704 8 H 4.644083 5.078091 4.751762 3.312100 2.195734 9 H 4.289197 4.639160 4.792406 2.799095 2.155183 10 C 3.646037 4.453238 3.831961 2.334545 2.416601 11 H 4.217371 5.080649 4.126314 3.110949 3.012013 12 O 2.395540 3.348887 2.626156 1.433699 2.338380 13 C 4.666243 5.488558 5.028294 3.370833 3.712394 14 H 5.052040 5.992947 5.288758 3.965778 4.491695 15 Br 6.386723 7.105084 6.684173 4.958780 4.763934 16 C 4.714878 5.395349 5.365021 3.496127 4.111561 17 H 4.644301 5.132493 5.400317 3.331767 3.717142 18 H 5.787049 6.461586 6.434776 4.589068 5.143823 19 C 4.168059 4.886205 4.889145 3.375888 4.482428 20 H 4.123505 5.001535 4.656050 3.539593 4.753644 21 C 3.894033 4.346157 4.824683 3.417197 4.638863 22 H 4.034238 4.265547 5.055793 3.408881 4.387554 23 O 5.155784 5.718246 5.988906 4.540768 5.672876 24 C 1.538968 2.156771 2.170685 2.507098 3.944990 25 H 2.136375 3.038318 2.517105 2.650144 4.127702 26 C 3.593084 3.946687 4.493552 3.744675 5.162502 27 O 2.392948 2.575895 3.337819 2.942441 4.335429 28 C 2.515370 2.815491 2.675961 3.847066 5.145524 29 H 2.994100 3.467025 2.755940 4.292406 5.513998 30 C 3.408529 3.314912 3.684789 4.779189 6.008659 31 C 4.520292 4.201605 4.846322 5.868632 7.028107 32 H 5.357659 5.095397 5.763751 6.611961 7.850433 33 Br 5.174729 4.478852 5.471597 6.507937 7.357012 34 H 2.132345 2.485426 3.042525 1.101837 2.094914 35 Cl 3.219003 3.453005 2.853721 2.794238 1.827146 36 C 4.359864 4.905123 5.019334 4.672066 6.173549 37 H 4.658083 5.077799 5.244586 5.270300 6.783610 38 H 4.131117 4.878461 4.606629 4.402968 5.899526 39 H 5.335309 5.882054 6.026001 5.457033 6.912790 40 H 4.345479 4.466408 5.305611 4.553431 5.877501 6 7 8 9 10 6 H 0.000000 7 C 2.211243 0.000000 8 H 2.746557 1.089319 0.000000 9 H 2.411147 1.094082 1.763400 0.000000 10 C 3.375558 1.549773 2.207611 2.203070 0.000000 11 H 4.041202 2.182802 2.367723 3.025757 1.094190 12 O 3.301018 2.389057 3.245606 3.011027 1.433453 13 C 4.504760 2.628606 3.247132 2.698963 1.536613 14 H 5.383320 3.530275 4.065418 3.756235 2.149628 15 Br 5.407388 3.285061 3.337015 3.137104 2.860015 16 C 4.651789 3.291076 4.138035 2.923487 2.618865 17 H 4.028556 2.956365 3.829152 2.285895 2.839651 18 H 5.644199 4.181838 4.904772 3.706507 3.515107 19 C 5.031987 4.133328 5.118626 3.948340 3.274327 20 H 5.467201 4.458527 5.385934 4.520565 3.292397 21 C 4.931881 4.683569 5.754821 4.389722 4.181385 22 H 4.456602 4.465169 5.523244 3.978053 4.329943 23 O 6.054827 5.383348 6.381335 5.012500 4.673622 24 C 4.393769 4.809760 5.767207 5.161421 4.295064 25 H 4.785563 4.690788 5.627960 5.098183 3.842517 26 C 5.431995 5.581413 6.663872 5.475992 5.042136 27 O 4.533768 5.111639 6.159839 5.165542 4.784082 28 C 5.542856 6.160474 7.044163 6.600449 5.634177 29 H 6.049664 6.473823 7.267880 7.053941 5.803424 30 C 6.211678 7.132594 8.038636 7.471433 6.761026 31 C 7.085164 8.211753 9.126378 8.471064 7.948221 32 H 7.905147 8.949020 9.910392 9.131834 8.617633 33 Br 7.166507 8.719517 9.547332 8.949538 8.777533 34 H 2.368974 2.643651 3.705262 2.637130 2.759777 35 Cl 2.364751 2.779532 2.817269 3.696530 3.378203 36 C 6.621217 6.503206 7.546046 6.533818 5.647940 37 H 7.179152 7.294248 8.332618 7.379911 6.492694 38 H 6.508503 6.147655 7.131522 6.325129 5.102282 39 H 7.350989 7.061603 8.101629 6.978358 6.162119 40 H 5.975712 6.352257 7.440905 6.121105 5.975011 11 12 13 14 15 11 H 0.000000 12 O 2.052192 0.000000 13 C 2.134052 2.407373 0.000000 14 H 2.347677 2.730516 1.090569 0.000000 15 Br 3.019699 4.163656 1.997003 2.480574 0.000000 16 C 3.508115 2.961138 1.529379 2.160574 2.894312 17 H 3.852714 3.229912 2.170751 3.070307 3.157262 18 H 4.268737 3.991386 2.138994 2.511929 2.890279 19 C 4.140606 2.901363 2.552791 2.745884 4.297227 20 H 3.941929 2.733154 2.676530 2.466194 4.551271 21 C 5.153730 3.518531 3.798632 4.154154 5.490495 22 H 5.390070 3.838407 4.045881 4.641589 5.516757 23 O 5.560867 4.282178 3.819715 3.971154 5.310885 24 C 4.912802 2.899690 4.912677 5.090236 6.835090 25 H 4.366137 2.457857 4.293823 4.277947 6.270595 26 C 5.915957 4.002290 4.948932 5.156274 6.797082 27 O 5.614366 3.574038 5.130412 5.451758 6.994178 28 C 6.099649 4.205046 6.322598 6.379067 8.257355 29 H 6.081801 4.390051 6.554744 6.472034 8.470875 30 C 7.303308 5.354148 7.417643 7.541944 9.342861 31 C 8.539735 6.565562 8.573728 8.741422 10.483169 32 H 9.252029 7.241505 9.091495 9.216977 11.023545 33 Br 9.387332 7.489224 9.581514 9.914841 11.366387 34 H 3.743685 2.088776 3.367835 4.085955 4.931734 35 Cl 3.396963 3.246411 4.898613 5.453305 5.798876 36 C 6.349131 4.546693 5.430964 5.326989 7.343289 37 H 7.153049 5.275235 6.421658 6.309795 8.364959 38 H 5.662772 3.990099 4.925069 4.660008 6.872009 39 H 6.881467 5.230390 5.678440 5.517221 7.475142 40 H 6.902756 4.993095 5.839234 6.117909 7.591014 16 17 18 19 20 16 C 0.000000 17 H 1.094966 0.000000 18 H 1.093090 1.754295 0.000000 19 C 1.528422 2.170751 2.129543 0.000000 20 H 2.225672 3.067397 2.767777 1.090039 0.000000 21 C 2.629295 2.715299 3.227194 1.472617 2.207099 22 H 2.790593 2.431481 3.396790 2.187373 3.113440 23 O 2.502160 2.910519 2.603654 1.435299 2.121332 24 C 4.689510 4.823431 5.652284 3.681119 3.482721 25 H 4.200218 4.571890 5.103053 3.135771 2.665710 26 C 4.019153 4.146346 4.671631 2.667690 2.890343 27 O 4.484121 4.445941 5.355954 3.382639 3.537721 28 C 6.166451 6.341257 7.096210 5.060776 4.715030 29 H 6.615167 6.908810 7.536170 5.554262 5.022421 30 C 7.089265 7.154638 7.991973 5.924612 5.707028 31 C 8.121316 8.107384 8.990264 6.927049 6.798462 32 H 8.509082 8.529473 9.294363 7.214940 7.096534 33 Br 9.148471 8.931856 10.078812 8.145559 8.172963 34 H 3.016683 2.647663 4.067990 2.858656 3.332638 35 Cl 5.648006 5.422706 6.668185 5.946806 5.963038 36 C 4.669226 5.102096 5.181776 3.149111 2.886432 37 H 5.714741 6.089512 6.264721 4.208658 3.913972 38 H 4.441943 5.041931 4.993310 2.981460 2.362651 39 H 4.759044 5.255613 5.047191 3.258231 3.078396 40 H 4.747585 4.721915 5.298506 3.485435 3.864283 21 22 23 24 25 21 C 0.000000 22 H 1.092775 0.000000 23 O 1.430708 2.118019 0.000000 24 C 3.228142 3.687229 4.412466 0.000000 25 H 3.084744 3.785779 4.003398 1.095347 0.000000 26 C 1.526274 2.190783 2.550776 2.461973 2.553573 27 O 2.402075 2.691834 3.720649 1.418492 2.091372 28 C 4.540252 5.037544 5.649109 1.521643 2.129628 29 H 5.277041 5.870395 6.265167 2.232387 2.435120 30 C 5.130165 5.506893 6.283632 2.509599 3.290946 31 C 5.955995 6.230843 7.101694 3.701783 4.524819 32 H 6.165737 6.484679 7.186774 4.343738 5.060914 33 Br 7.087118 7.096117 8.373062 4.869680 5.867255 34 H 2.616884 2.387187 3.815379 2.690538 2.917938 35 Cl 6.195317 6.085538 7.231675 4.683267 4.856397 36 C 2.570379 3.514839 2.956764 2.939517 2.631551 37 H 3.500412 4.324277 3.997873 3.136771 3.048315 38 H 2.899580 3.932634 3.192865 2.775706 2.095598 39 H 2.775324 3.727844 2.642657 3.981907 3.595130 40 H 2.119394 2.420139 2.992979 3.276525 3.568002 26 27 28 29 30 26 C 0.000000 27 O 1.438278 0.000000 28 C 3.423591 2.428442 0.000000 29 H 4.256429 3.393002 1.090610 0.000000 30 C 3.813344 2.825747 1.309667 2.069435 0.000000 31 C 4.557417 3.680399 2.607942 3.268289 1.298652 32 H 4.684386 4.102693 3.336640 3.981612 2.111653 33 Br 5.859673 4.767427 3.983101 4.626164 2.829028 34 H 3.152921 2.554380 4.145788 4.795368 4.905504 35 Cl 6.478282 5.465167 5.501974 5.580843 6.403941 36 C 1.526006 2.513448 3.477547 4.041333 3.939579 37 H 2.159005 2.771649 3.184104 3.746060 3.360964 38 H 2.198389 2.866711 3.339258 3.642621 4.110930 39 H 2.141766 3.418766 4.566035 5.098013 4.964920 40 H 1.095317 1.991222 4.018141 4.955200 4.068621 31 32 33 34 35 31 C 0.000000 32 H 1.082340 0.000000 33 Br 1.928946 2.537113 0.000000 34 H 5.876047 6.500194 6.515355 0.000000 35 Cl 7.443501 8.396028 7.628156 3.707878 0.000000 36 C 4.713446 4.676103 6.359274 4.326218 7.284776 37 H 3.962369 3.779793 5.727470 4.998313 7.754984 38 H 5.086633 5.195651 6.769383 4.280267 6.852619 39 H 5.628851 5.450527 7.270421 4.995009 8.139208 40 H 4.517241 4.466115 5.697303 3.826348 7.256667 36 37 38 39 40 36 C 0.000000 37 H 1.092117 0.000000 38 H 1.093886 1.771586 0.000000 39 H 1.092206 1.781185 1.763239 0.000000 40 H 2.127855 2.436507 3.068472 2.453102 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944387 -1.086575 0.366296 2 1 0 -1.616004 -1.464487 -0.410930 3 1 0 -0.973443 -1.780308 1.212036 4 6 0 0.473433 -0.998611 -0.165306 5 6 0 1.165363 -2.230506 -0.734198 6 1 0 0.809322 -2.492030 -1.730463 7 6 0 2.630218 -1.781082 -0.696787 8 1 0 3.324241 -2.618323 -0.633738 9 1 0 2.858637 -1.227137 -1.612203 10 6 0 2.690283 -0.869536 0.555121 11 1 0 3.132428 -1.413338 1.395382 12 8 0 1.332281 -0.563322 0.896954 13 6 0 3.460491 0.452482 0.412902 14 1 0 3.587812 0.889734 1.403831 15 35 0 5.330838 -0.002121 -0.119227 16 6 0 2.892274 1.496247 -0.549743 17 1 0 2.713274 1.052817 -1.534770 18 1 0 3.645738 2.275573 -0.690419 19 6 0 1.625159 2.171681 -0.026024 20 1 0 1.502459 2.159828 1.057021 21 6 0 0.423763 2.346983 -0.859400 22 1 0 0.479259 1.949950 -1.875984 23 8 0 1.317538 3.439276 -0.624903 24 6 0 -1.433689 0.302900 0.811676 25 1 0 -0.684896 0.703134 1.503707 26 6 0 -1.010343 2.434885 -0.344496 27 8 0 -1.570578 1.110205 -0.346616 28 6 0 -2.750575 0.188867 1.565471 29 1 0 -2.688799 -0.133742 2.605441 30 6 0 -3.930292 0.411925 1.042270 31 6 0 -5.109518 0.659295 0.557778 32 1 0 -5.552248 1.644326 0.485919 33 35 0 -6.009823 -0.612376 -0.579383 34 1 0 0.483458 -0.266043 -0.988281 35 17 0 0.901392 -3.722624 0.286764 36 6 0 -1.176866 3.227976 0.948551 37 1 0 -2.235847 3.310068 1.202596 38 1 0 -0.654338 2.777795 1.797603 39 1 0 -0.763285 4.227950 0.800511 40 1 0 -1.592757 2.945370 -1.119040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3393790 0.0760949 0.0651357 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2775.6720054839 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.41D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.010267 -0.000531 -0.010082 Ang= -1.65 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22395784 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0063 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 0.000153677 0.001145063 -0.001862061 2 1 -0.000341216 0.000033381 0.000016025 3 1 -0.000053285 0.000242079 0.000603497 4 6 -0.003197988 0.000002310 0.000906608 5 6 0.000493201 0.000640912 0.000719855 6 1 0.000084058 0.000323127 0.000131390 7 6 -0.000635285 0.001685036 -0.002295441 8 1 0.000722184 -0.000412759 0.000439967 9 1 0.000042694 -0.000475278 0.000255202 10 6 0.003926933 0.000683774 0.000328695 11 1 -0.000711273 0.000907226 -0.000477030 12 8 -0.000085977 -0.000631799 0.001224874 13 6 -0.000035222 0.000817649 0.001098896 14 1 -0.000297226 -0.000823621 -0.000398941 15 35 0.000147835 0.000244861 0.000172211 16 6 -0.001213856 0.000200970 -0.001163403 17 1 0.000717244 -0.000785741 0.000655447 18 1 0.000389320 -0.000593503 -0.000155194 19 6 0.000858355 0.000625046 -0.001906177 20 1 0.000554278 -0.000408419 0.000309471 21 6 -0.000252410 0.002552335 0.000228294 22 1 -0.000503228 0.000143591 0.000267518 23 8 0.000325127 -0.003235461 0.001349038 24 6 -0.001264466 0.000997022 -0.002930708 25 1 -0.000059775 -0.000393755 0.001048078 26 6 0.000398906 -0.000934788 0.000053872 27 8 -0.000801376 -0.002038383 0.001252915 28 6 -0.002035948 0.000011514 -0.000471571 29 1 0.000560337 0.002580219 0.000296292 30 6 0.001501675 -0.000344743 -0.004433317 31 6 0.006439514 -0.003157962 0.012976610 32 1 -0.002973034 0.000088362 -0.004729057 33 35 -0.003389453 0.002128543 -0.002700241 34 1 -0.000201688 -0.000374781 -0.001259736 35 17 0.000678983 0.000439567 -0.000228753 36 6 0.000490738 0.000325668 0.000080750 37 1 -0.000061732 -0.000247700 -0.000278824 38 1 -0.000110385 -0.000689222 0.000318868 39 1 -0.000251753 -0.000380672 -0.000243855 40 1 -0.000008484 -0.000889667 0.000799932 ------------------------------------------------------------------- Cartesian Forces: Max 0.012976610 RMS 0.001853661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007095170 RMS 0.001119016 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 4.07D-04 DEPred=-2.07D-03 R=-1.96D-01 Trust test=-1.96D-01 RLast= 6.86D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55693. Iteration 1 RMS(Cart)= 0.04943331 RMS(Int)= 0.00216708 Iteration 2 RMS(Cart)= 0.00228927 RMS(Int)= 0.00049097 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00049097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06834 0.00023 -0.00096 0.00000 -0.00096 2.06737 R2 2.06784 -0.00033 -0.00219 0.00000 -0.00219 2.06564 R3 2.86626 0.00107 0.00063 0.00000 0.00063 2.86689 R4 2.90823 0.00220 0.00050 0.00000 0.00048 2.90871 R5 2.87833 0.00271 0.00473 0.00000 0.00470 2.88303 R6 2.70930 0.00099 0.00898 0.00000 0.00900 2.71830 R7 2.08217 -0.00075 -0.00541 0.00000 -0.00541 2.07676 R8 2.05946 0.00018 -0.00159 0.00000 -0.00159 2.05787 R9 2.89639 0.00098 0.00175 0.00000 0.00173 2.89812 R10 3.45281 0.00033 -0.00189 0.00000 -0.00189 3.45092 R11 2.05851 0.00004 -0.00102 0.00000 -0.00102 2.05749 R12 2.06752 0.00045 -0.00055 0.00000 -0.00055 2.06697 R13 2.92865 -0.00058 -0.00366 0.00000 -0.00361 2.92503 R14 2.06772 0.00057 -0.00216 0.00000 -0.00216 2.06556 R15 2.70883 0.00187 0.00410 0.00000 0.00414 2.71297 R16 2.90378 0.00150 0.00344 0.00000 0.00346 2.90723 R17 2.06088 0.00068 -0.00192 0.00000 -0.00192 2.05895 R18 3.77379 0.00025 0.00018 0.00000 0.00018 3.77396 R19 2.89011 0.00107 0.00051 0.00000 0.00048 2.89059 R20 2.06919 0.00012 -0.00016 0.00000 -0.00016 2.06903 R21 2.06564 0.00066 -0.00161 0.00000 -0.00161 2.06403 R22 2.88830 0.00019 0.00145 0.00000 0.00145 2.88975 R23 2.05987 -0.00037 -0.00312 0.00000 -0.00312 2.05676 R24 2.78284 0.00049 -0.00327 0.00000 -0.00332 2.77953 R25 2.71232 0.00235 0.00509 0.00000 0.00509 2.71741 R26 2.06505 0.00027 -0.00178 0.00000 -0.00178 2.06327 R27 2.70365 0.00176 0.00870 0.00000 0.00870 2.71234 R28 2.88424 0.00079 0.00129 0.00000 0.00129 2.88553 R29 2.06991 -0.00057 -0.00425 0.00000 -0.00425 2.06565 R30 2.68056 0.00398 0.01250 0.00000 0.01253 2.69309 R31 2.87549 -0.00053 0.00173 0.00000 0.00173 2.87722 R32 2.71795 0.00258 0.00690 0.00000 0.00688 2.72483 R33 2.88373 0.00065 -0.00354 0.00000 -0.00354 2.88019 R34 2.06985 0.00101 -0.00191 0.00000 -0.00191 2.06794 R35 2.06095 0.00038 -0.00006 0.00000 -0.00006 2.06089 R36 2.47491 -0.00066 -0.00039 0.00000 -0.00039 2.47452 R37 2.45410 0.00244 0.00093 0.00000 0.00093 2.45502 R38 2.04533 0.00040 -0.00034 0.00000 -0.00034 2.04498 R39 3.64518 0.00150 0.00147 0.00000 0.00147 3.64665 R40 2.06380 0.00015 0.00026 0.00000 0.00026 2.06406 R41 2.06714 -0.00058 -0.00008 0.00000 -0.00008 2.06707 R42 2.06397 0.00019 -0.00084 0.00000 -0.00084 2.06313 A1 1.88983 -0.00025 -0.00407 0.00000 -0.00406 1.88577 A2 1.92275 -0.00013 0.00361 0.00000 0.00365 1.92640 A3 1.89880 0.00037 -0.00158 0.00000 -0.00159 1.89721 A4 1.90972 0.00049 -0.00125 0.00000 -0.00130 1.90842 A5 1.91801 0.00010 -0.00277 0.00000 -0.00275 1.91526 A6 1.92439 -0.00058 0.00580 0.00000 0.00583 1.93022 A7 2.10441 0.00156 0.00492 0.00000 0.00488 2.10928 A8 1.89430 0.00109 -0.00517 0.00000 -0.00517 1.88913 A9 1.88478 -0.00130 -0.00412 0.00000 -0.00404 1.88073 A10 1.82364 -0.00165 -0.00261 0.00000 -0.00257 1.82107 A11 1.82826 0.00062 0.00906 0.00000 0.00904 1.83730 A12 1.92420 -0.00046 -0.00226 0.00000 -0.00227 1.92193 A13 1.96829 -0.00014 -0.00884 0.00000 -0.00892 1.95937 A14 1.75982 0.00062 0.00615 0.00000 0.00625 1.76606 A15 1.96725 0.00044 0.00700 0.00000 0.00707 1.97432 A16 1.98768 -0.00010 -0.00949 0.00000 -0.00947 1.97821 A17 1.84174 0.00016 0.00200 0.00000 0.00199 1.84373 A18 1.94324 -0.00101 0.00305 0.00000 0.00305 1.94629 A19 1.96596 0.00024 -0.00664 0.00000 -0.00668 1.95927 A20 1.90453 -0.00022 0.00945 0.00000 0.00944 1.91397 A21 1.80208 0.00063 0.00892 0.00000 0.00905 1.81112 A22 1.88027 -0.00003 -0.00750 0.00000 -0.00749 1.87278 A23 1.96127 -0.00019 -0.00369 0.00000 -0.00379 1.95748 A24 1.94980 -0.00042 0.00026 0.00000 0.00037 1.95016 A25 1.92162 -0.00037 0.00458 0.00000 0.00456 1.92618 A26 1.85622 -0.00065 -0.00239 0.00000 -0.00236 1.85387 A27 2.03834 0.00044 0.00155 0.00000 0.00155 2.03989 A28 1.88163 0.00006 -0.00360 0.00000 -0.00361 1.87802 A29 1.87142 0.00043 0.00034 0.00000 0.00035 1.87177 A30 1.88929 0.00006 -0.00111 0.00000 -0.00109 1.88820 A31 1.90283 0.00144 0.00490 0.00000 0.00497 1.90781 A32 1.89586 0.00009 0.00052 0.00000 0.00055 1.89641 A33 1.87366 -0.00080 0.00414 0.00000 0.00409 1.87776 A34 2.04789 0.00128 -0.00462 0.00000 -0.00459 2.04330 A35 1.79676 0.00041 0.00111 0.00000 0.00112 1.79788 A36 1.91949 -0.00100 -0.00082 0.00000 -0.00086 1.91863 A37 1.91305 -0.00007 0.00049 0.00000 0.00050 1.91355 A38 1.92900 -0.00055 -0.00505 0.00000 -0.00506 1.92394 A39 1.88755 0.00026 0.00211 0.00000 0.00215 1.88970 A40 1.97570 0.00103 0.00488 0.00000 0.00486 1.98056 A41 1.86047 -0.00009 -0.00431 0.00000 -0.00432 1.85615 A42 1.93017 0.00008 0.00175 0.00000 0.00179 1.93196 A43 1.87600 -0.00080 0.00018 0.00000 0.00016 1.87616 A44 2.01415 -0.00011 0.00456 0.00000 0.00457 2.01872 A45 2.13535 0.00013 -0.00365 0.00000 -0.00362 2.13173 A46 2.00975 -0.00009 -0.00074 0.00000 -0.00076 2.00899 A47 2.06207 -0.00005 -0.00293 0.00000 -0.00295 2.05911 A48 1.98237 0.00007 -0.00076 0.00000 -0.00077 1.98160 A49 2.02837 0.00051 0.00161 0.00000 0.00157 2.02995 A50 2.19259 -0.00042 -0.00920 0.00000 -0.00917 2.18342 A51 1.98028 0.00021 -0.00247 0.00000 -0.00247 1.97781 A52 1.96328 -0.00013 0.00648 0.00000 0.00649 1.96976 A53 2.08027 -0.00045 -0.00040 0.00000 -0.00042 2.07985 A54 1.87066 -0.00063 0.00198 0.00000 0.00197 1.87263 A55 1.88411 0.00190 0.00158 0.00000 0.00161 1.88572 A56 1.92929 -0.00105 0.00191 0.00000 0.00193 1.93122 A57 1.95402 -0.00103 -0.00533 0.00000 -0.00530 1.94872 A58 1.88181 0.00091 0.00435 0.00000 0.00436 1.88618 A59 1.94298 -0.00017 -0.00429 0.00000 -0.00435 1.93863 A60 1.88857 -0.00048 0.00099 0.00000 0.00100 1.88957 A61 2.00240 -0.00027 -0.00064 0.00000 -0.00059 2.00180 A62 1.86283 0.00018 0.00271 0.00000 0.00268 1.86552 A63 2.02351 0.00083 -0.00290 0.00000 -0.00293 2.02058 A64 1.79373 0.00008 -0.00573 0.00000 -0.00571 1.78802 A65 1.87438 -0.00034 0.00557 0.00000 0.00558 1.87996 A66 2.07760 0.00257 0.00573 0.00000 0.00575 2.08335 A67 2.03256 -0.00069 0.00079 0.00000 0.00079 2.03335 A68 2.17596 -0.00042 -0.00278 0.00000 -0.00278 2.17319 A69 2.07413 0.00111 0.00181 0.00000 0.00182 2.07594 A70 2.17676 0.00101 0.00488 0.00000 0.00923 2.18599 A71 2.11551 0.00259 0.00715 0.00000 0.01150 2.12701 A72 1.94973 0.00008 0.01048 0.00000 0.01485 1.96458 A73 1.91982 0.00032 0.00226 0.00000 0.00226 1.92209 A74 1.97325 0.00045 -0.00099 0.00000 -0.00099 1.97226 A75 1.89616 0.00037 0.00303 0.00000 0.00303 1.89920 A76 1.88975 -0.00030 -0.00103 0.00000 -0.00104 1.88871 A77 1.90698 -0.00046 -0.00081 0.00000 -0.00081 1.90617 A78 1.87666 -0.00042 -0.00261 0.00000 -0.00261 1.87405 A79 3.14736 -0.00364 -0.01028 0.00000 -0.01009 3.13728 A80 3.17583 -0.00231 -0.00627 0.00000 -0.00608 3.16975 D1 -0.99351 -0.00064 0.00984 0.00000 0.00987 -0.98364 D2 -3.09315 -0.00048 0.01440 0.00000 0.01439 -3.07875 D3 1.10409 0.00019 0.02223 0.00000 0.02225 1.12634 D4 1.08222 -0.00073 0.00627 0.00000 0.00630 1.08852 D5 -1.01741 -0.00056 0.01083 0.00000 0.01083 -1.00659 D6 -3.10336 0.00011 0.01866 0.00000 0.01868 -3.08468 D7 -3.08949 -0.00065 0.00569 0.00000 0.00574 -3.08375 D8 1.09406 -0.00048 0.01025 0.00000 0.01026 1.10432 D9 -0.99189 0.00019 0.01808 0.00000 0.01812 -0.97377 D10 -3.03305 -0.00003 -0.01626 0.00000 -0.01626 -3.04931 D11 -0.92523 -0.00056 -0.02061 0.00000 -0.02057 -0.94579 D12 1.20369 -0.00019 -0.02370 0.00000 -0.02370 1.17999 D13 1.18384 -0.00001 -0.00883 0.00000 -0.00882 1.17501 D14 -2.99153 -0.00054 -0.01318 0.00000 -0.01313 -3.00466 D15 -0.86261 -0.00017 -0.01627 0.00000 -0.01626 -0.87887 D16 -0.92268 -0.00032 -0.00919 0.00000 -0.00915 -0.93183 D17 1.18514 -0.00084 -0.01353 0.00000 -0.01346 1.17168 D18 -2.96913 -0.00048 -0.01663 0.00000 -0.01659 -2.98572 D19 1.32157 -0.00041 0.03754 0.00000 0.03755 1.35912 D20 -2.83524 -0.00022 0.02577 0.00000 0.02580 -2.80944 D21 -0.76182 -0.00084 0.03633 0.00000 0.03633 -0.72549 D22 -2.82751 0.00069 0.03165 0.00000 0.03167 -2.79584 D23 -0.70113 0.00089 0.01988 0.00000 0.01993 -0.68121 D24 1.37229 0.00026 0.03044 0.00000 0.03045 1.40274 D25 -0.80370 -0.00025 0.03179 0.00000 0.03182 -0.77188 D26 1.32267 -0.00006 0.02002 0.00000 0.02007 1.34275 D27 -2.88709 -0.00069 0.03058 0.00000 0.03060 -2.85649 D28 2.82985 0.00104 -0.00148 0.00000 -0.00152 2.82833 D29 0.56361 -0.00047 -0.00264 0.00000 -0.00263 0.56098 D30 -1.39225 -0.00015 -0.01076 0.00000 -0.01076 -1.40301 D31 2.69375 0.00020 -0.02601 0.00000 -0.02595 2.66780 D32 -1.50210 0.00017 -0.03333 0.00000 -0.03327 -1.53537 D33 0.57387 -0.00009 -0.02360 0.00000 -0.02352 0.55034 D34 -1.47674 0.00038 -0.03733 0.00000 -0.03732 -1.51405 D35 0.61059 0.00035 -0.04465 0.00000 -0.04463 0.56596 D36 2.68656 0.00009 -0.03493 0.00000 -0.03488 2.65168 D37 0.60301 -0.00021 -0.03912 0.00000 -0.03911 0.56390 D38 2.69034 -0.00024 -0.04645 0.00000 -0.04643 2.64392 D39 -1.51688 -0.00050 -0.03672 0.00000 -0.03668 -1.55356 D40 1.76949 -0.00025 0.02151 0.00000 0.02151 1.79101 D41 -0.26451 0.00023 0.02476 0.00000 0.02477 -0.23973 D42 -2.37483 0.00036 0.02703 0.00000 0.02698 -2.34784 D43 -0.35356 -0.00083 0.02590 0.00000 0.02591 -0.32765 D44 -2.38756 -0.00035 0.02915 0.00000 0.02917 -2.35839 D45 1.78530 -0.00022 0.03142 0.00000 0.03138 1.81668 D46 -2.46937 -0.00035 0.03798 0.00000 0.03802 -2.43135 D47 1.77982 0.00013 0.04124 0.00000 0.04128 1.82109 D48 -0.33050 0.00026 0.04350 0.00000 0.04349 -0.28702 D49 -0.18234 -0.00033 -0.01508 0.00000 -0.01510 -0.19744 D50 -2.24295 0.00041 -0.01737 0.00000 -0.01737 -2.26031 D51 2.02117 -0.00016 -0.01535 0.00000 -0.01534 2.00582 D52 -2.94974 -0.00027 0.01022 0.00000 0.01028 -2.93946 D53 -1.01816 -0.00014 0.01374 0.00000 0.01379 -1.00437 D54 1.14382 0.00002 0.01447 0.00000 0.01454 1.15836 D55 -0.78505 -0.00009 0.01774 0.00000 0.01775 -0.76730 D56 1.14654 0.00003 0.02126 0.00000 0.02126 1.16780 D57 -2.97467 0.00020 0.02199 0.00000 0.02201 -2.95266 D58 1.24067 0.00023 0.01315 0.00000 0.01316 1.25383 D59 -3.11093 0.00036 0.01667 0.00000 0.01667 -3.09426 D60 -0.94895 0.00053 0.01741 0.00000 0.01742 -0.93153 D61 -0.91383 0.00004 -0.00345 0.00000 -0.00342 -0.91726 D62 -2.94432 0.00030 0.00327 0.00000 0.00330 -2.94102 D63 1.26225 0.00049 -0.00143 0.00000 -0.00136 1.26089 D64 -3.09169 -0.00023 0.00022 0.00000 0.00023 -3.09147 D65 1.16101 0.00003 0.00694 0.00000 0.00695 1.16795 D66 -0.91561 0.00022 0.00224 0.00000 0.00229 -0.91332 D67 1.22809 -0.00014 -0.00093 0.00000 -0.00092 1.22718 D68 -0.80239 0.00012 0.00579 0.00000 0.00580 -0.79659 D69 -2.87901 0.00031 0.00110 0.00000 0.00115 -2.87786 D70 0.41445 0.00072 -0.05086 0.00000 -0.05083 0.36362 D71 -2.32165 0.00079 -0.04493 0.00000 -0.04490 -2.36655 D72 2.77789 0.00061 -0.04766 0.00000 -0.04766 2.73023 D73 2.58990 0.00083 -0.05248 0.00000 -0.05246 2.53744 D74 -0.14620 0.00090 -0.04655 0.00000 -0.04653 -0.19273 D75 -1.32985 0.00072 -0.04929 0.00000 -0.04929 -1.37914 D76 -1.66882 0.00031 -0.05660 0.00000 -0.05657 -1.72538 D77 1.87827 0.00038 -0.05067 0.00000 -0.05064 1.82763 D78 0.69462 0.00020 -0.05340 0.00000 -0.05340 0.64122 D79 0.01804 0.00030 -0.00592 0.00000 -0.00588 0.01216 D80 2.65926 0.00020 -0.00644 0.00000 -0.00641 2.65285 D81 -2.70753 0.00038 -0.00150 0.00000 -0.00146 -2.70899 D82 -0.06631 0.00029 -0.00203 0.00000 -0.00199 -0.06830 D83 -1.60573 -0.00007 0.03706 0.00000 0.03710 -1.56863 D84 0.68382 0.00042 0.03341 0.00000 0.03344 0.71726 D85 2.75770 -0.00004 0.04192 0.00000 0.04195 2.79965 D86 1.05130 0.00000 0.03553 0.00000 0.03557 1.08687 D87 -2.94234 0.00049 0.03188 0.00000 0.03191 -2.91043 D88 -0.86845 0.00003 0.04039 0.00000 0.04041 -0.82804 D89 -2.85027 -0.00035 0.03910 0.00000 0.03911 -2.81116 D90 -0.56072 0.00014 0.03545 0.00000 0.03544 -0.52528 D91 1.51316 -0.00032 0.04395 0.00000 0.04395 1.55711 D92 -2.30706 0.00030 -0.00240 0.00000 -0.00237 -2.30943 D93 -0.25217 0.00012 -0.00208 0.00000 -0.00202 -0.25419 D94 1.85567 0.00046 -0.00315 0.00000 -0.00312 1.85255 D95 1.37216 -0.00148 0.06200 0.00000 0.06203 1.43419 D96 -1.73376 -0.00135 0.06722 0.00000 0.06717 -1.66659 D97 -0.66740 -0.00067 0.05598 0.00000 0.05603 -0.61137 D98 2.50986 -0.00055 0.06119 0.00000 0.06116 2.57103 D99 -2.81710 0.00011 0.06244 0.00000 0.06248 -2.75463 D100 0.36016 0.00024 0.06766 0.00000 0.06761 0.42778 D101 1.57123 -0.00060 0.00609 0.00000 0.00618 1.57742 D102 -0.70675 -0.00049 0.00852 0.00000 0.00858 -0.69817 D103 -2.74559 -0.00054 0.00692 0.00000 0.00699 -2.73859 D104 3.06226 0.00002 -0.01983 0.00000 -0.01984 3.04242 D105 -1.10610 0.00016 -0.02021 0.00000 -0.02022 -1.12633 D106 0.97563 0.00016 -0.02206 0.00000 -0.02207 0.95356 D107 -0.99840 -0.00015 -0.02173 0.00000 -0.02173 -1.02014 D108 1.11642 -0.00001 -0.02212 0.00000 -0.02212 1.09430 D109 -3.08504 -0.00001 -0.02396 0.00000 -0.02396 -3.10899 D110 0.99487 0.00018 -0.02676 0.00000 -0.02675 0.96812 D111 3.10969 0.00033 -0.02714 0.00000 -0.02713 3.08256 D112 -1.09177 0.00033 -0.02899 0.00000 -0.02897 -1.12074 D113 -1.46622 -0.00480 -0.08579 0.00000 -0.08565 -1.55187 D114 1.35869 0.00688 0.11605 0.00000 0.11579 1.47448 D115 1.69560 -0.00458 -0.08020 0.00000 -0.07994 1.61565 D116 -1.76268 0.00710 0.12163 0.00000 0.12149 -1.64118 Item Value Threshold Converged? Maximum Force 0.007095 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.379885 0.001800 NO RMS Displacement 0.049128 0.001200 NO Predicted change in Energy=-6.850452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018864 0.888556 -0.374810 2 1 0 -1.700862 1.257392 0.396999 3 1 0 -1.113300 1.538294 -1.248750 4 6 0 0.413080 0.923607 0.125069 5 6 0 1.033661 2.222316 0.630828 6 1 0 0.707005 2.470210 1.639648 7 6 0 2.528719 1.892873 0.539920 8 1 0 3.139391 2.783207 0.399120 9 1 0 2.857629 1.416197 1.467811 10 6 0 2.620252 0.925695 -0.665096 11 1 0 2.998216 1.450593 -1.546219 12 8 0 1.275453 0.511680 -0.950014 13 6 0 3.482039 -0.335332 -0.480880 14 1 0 3.622853 -0.806352 -1.453214 15 35 0 5.326371 0.259414 0.001932 16 6 0 2.993450 -1.370289 0.533969 17 1 0 2.801509 -0.892063 1.500004 18 1 0 3.796795 -2.090996 0.701899 19 6 0 1.765653 -2.151564 0.064348 20 1 0 1.594710 -2.159458 -1.010505 21 6 0 0.618341 -2.410875 0.947450 22 1 0 0.684215 -2.003933 1.958470 23 8 0 1.586728 -3.436933 0.683735 24 6 0 -1.426846 -0.547804 -0.748478 25 1 0 -0.677220 -0.927002 -1.447857 26 6 0 -0.821883 -2.609158 0.480514 27 8 0 -1.467967 -1.320491 0.448285 28 6 0 -2.776816 -0.556613 -1.452528 29 1 0 -2.770657 -0.331411 -2.519581 30 6 0 -3.923081 -0.769977 -0.856510 31 6 0 -5.063841 -1.012308 -0.284045 32 1 0 -5.503101 -1.993145 -0.157261 33 35 0 -6.067030 0.369962 0.614161 34 1 0 0.492402 0.218796 0.964526 35 17 0 0.603285 3.670057 -0.395641 36 6 0 -0.972600 -3.457614 -0.776620 37 1 0 -2.029852 -3.635036 -0.985804 38 1 0 -0.521948 -2.996367 -1.660169 39 1 0 -0.472233 -4.414827 -0.617486 40 1 0 -1.351675 -3.118382 1.291387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094007 0.000000 3 H 1.093092 1.769923 0.000000 4 C 1.517093 2.157338 2.143608 0.000000 5 C 2.646334 2.909187 2.934304 1.525634 0.000000 6 H 3.088413 2.968657 3.539042 2.184564 1.088978 7 C 3.798780 4.279441 4.073005 2.363790 1.533621 8 H 4.634626 5.075054 4.727649 3.311493 2.191435 9 H 4.324449 4.685264 4.812784 2.832211 2.162690 10 C 3.650864 4.462073 3.828229 2.344349 2.424441 11 H 4.221968 5.088689 4.123196 3.123115 3.032254 12 O 2.395159 3.350967 2.617121 1.438462 2.341751 13 C 4.665541 5.492713 5.021677 3.372033 3.711066 14 H 5.057787 6.002022 5.288697 3.973208 4.496663 15 Br 6.387469 7.108730 6.683495 4.959510 4.761917 16 C 4.693285 5.381453 5.338853 3.476704 4.093528 17 H 4.613110 5.109610 5.365447 3.300258 3.685121 18 H 5.764339 6.444292 6.409822 4.568380 5.122951 19 C 4.145928 4.873229 4.860828 3.360033 4.470743 20 H 4.065128 4.951437 4.589494 3.491571 4.712610 21 C 3.913446 4.374687 4.839196 3.440526 4.662532 22 H 4.087929 4.331630 5.105359 3.464876 4.443639 23 O 5.159406 5.738218 5.981432 4.550150 5.686456 24 C 1.539223 2.155444 2.168038 2.512661 3.953498 25 H 2.136445 3.036925 2.511473 2.662256 4.143218 26 C 3.606159 3.966080 4.502959 3.759243 5.177720 27 O 2.399806 2.588890 3.343407 2.945978 4.340847 28 C 2.518011 2.805181 2.682806 3.854257 5.155827 29 H 3.026077 3.489298 2.803149 4.324977 5.560525 30 C 3.378941 3.258799 3.657436 4.757522 5.977900 31 C 4.470275 4.113999 4.800312 5.823384 6.962709 32 H 5.334783 5.032913 5.738707 6.602148 7.817957 33 Br 5.170202 4.460730 5.419860 6.522083 7.338345 34 H 2.127517 2.492223 3.036107 1.098972 2.102001 35 Cl 3.220023 3.429041 2.866857 2.801839 1.826147 36 C 4.364949 4.913149 5.020140 4.682762 6.186081 37 H 4.675285 5.094726 5.260471 5.289914 6.804939 38 H 4.122099 4.869933 4.591527 4.407670 5.907897 39 H 5.336999 5.891755 6.020723 5.462055 6.919369 40 H 4.352301 4.479873 5.309779 4.562054 5.886359 6 7 8 9 10 6 H 0.000000 7 C 2.204849 0.000000 8 H 2.748341 1.088779 0.000000 9 H 2.401177 1.093793 1.757898 0.000000 10 C 3.370145 1.547861 2.202818 2.201416 0.000000 11 H 4.054505 2.183579 2.362231 3.017503 1.093047 12 O 3.296258 2.387105 3.233305 3.027756 1.435643 13 C 4.479789 2.629781 3.258388 2.693536 1.538442 14 H 5.366919 3.529239 4.068146 3.749357 2.150890 15 Br 5.376641 3.283972 3.363059 3.095421 2.865648 16 C 4.604323 3.296094 4.158246 2.941941 2.616979 17 H 3.963751 2.958386 3.851457 2.309167 2.832801 18 H 5.588450 4.183954 4.927648 3.710668 3.514734 19 C 4.996308 4.143176 5.133341 3.986357 3.275966 20 H 5.407879 4.438195 5.366844 4.530157 3.269437 21 C 4.930719 4.726296 5.799556 4.464490 4.211966 22 H 4.485546 4.538675 5.601444 4.081883 4.383384 23 O 6.048307 5.414319 6.417313 5.077680 4.681884 24 C 4.400554 4.823211 5.767420 5.208259 4.307801 25 H 4.794770 4.709671 5.634137 5.146539 3.862451 26 C 5.429648 5.612339 6.691482 5.542297 5.065166 27 O 4.529820 5.129094 6.170131 5.219165 4.795676 28 C 5.555197 6.174020 7.041626 6.645850 5.652046 29 H 6.102655 6.510866 7.290291 7.115549 5.837922 30 C 6.177970 7.118041 8.005014 7.493988 6.762185 31 C 7.009364 8.171043 9.064528 8.468549 7.933873 32 H 7.855943 8.949711 9.890186 9.174218 8.646756 33 Br 7.165907 8.729929 9.519884 9.026232 8.798534 34 H 2.360235 2.670095 3.728597 2.698400 2.771844 35 Cl 2.364908 2.782257 2.801782 3.692479 3.416472 36 C 6.618045 6.528417 7.565625 6.592584 5.668724 37 H 7.187309 7.325721 8.356610 7.444639 6.521242 38 H 6.502506 6.168600 7.144897 6.377815 5.123101 39 H 7.340912 7.080422 8.117204 7.031165 6.171459 40 H 5.965887 6.382385 7.469576 6.189651 5.996548 11 12 13 14 15 11 H 0.000000 12 O 2.050592 0.000000 13 C 2.135079 2.409675 0.000000 14 H 2.343634 2.738742 1.089552 0.000000 15 Br 3.039076 4.168905 1.997096 2.480984 0.000000 16 C 3.504937 2.948818 1.529632 2.159415 2.895085 17 H 3.847884 3.209662 2.167250 3.066505 3.153577 18 H 4.270201 3.982450 2.140185 2.514971 2.890326 19 C 4.133845 2.891729 2.557724 2.749870 4.300631 20 H 3.910152 2.690830 2.677676 2.477953 4.560840 21 C 5.176208 3.545913 3.814285 4.167107 5.494542 22 H 5.437940 3.890649 4.069702 4.659333 5.522716 23 O 5.554538 4.284574 3.816864 3.953772 5.302147 24 C 4.920483 2.909561 4.920762 5.105189 6.842562 25 H 4.378523 2.476003 4.310981 4.301769 6.289084 26 C 5.931474 4.023042 4.961684 5.171566 6.801381 27 O 5.621721 3.583078 5.131905 5.458616 6.989876 28 C 6.114625 4.220741 6.337691 6.404540 8.273028 29 H 6.115788 4.421013 6.576665 6.499207 8.501116 30 C 7.301437 5.355012 7.427369 7.569578 9.346065 31 C 8.523832 6.553831 8.574911 8.767441 10.471655 32 H 9.276903 7.269897 9.142528 9.293601 11.062406 33 Br 9.381561 7.508581 9.637493 9.977555 11.410374 34 H 3.755032 2.089118 3.366627 4.086089 4.929045 35 Cl 3.462015 3.276352 4.933318 5.502226 5.839357 36 C 6.360044 4.564987 5.447928 5.348380 7.355235 37 H 7.173504 5.302979 6.443907 6.338218 8.381908 38 H 5.672741 4.005168 4.950125 4.692374 6.896777 39 H 6.878205 5.237886 5.683063 5.521708 7.473688 40 H 6.917304 5.010293 5.852442 6.133861 7.593978 16 17 18 19 20 16 C 0.000000 17 H 1.094881 0.000000 18 H 1.092237 1.750716 0.000000 19 C 1.529190 2.172659 2.129713 0.000000 20 H 2.228152 3.060279 2.790375 1.088390 0.000000 21 C 2.625820 2.716308 3.203933 1.470862 2.202293 22 H 2.786265 2.435031 3.357783 2.186092 3.109340 23 O 2.504458 2.935702 2.587715 1.437994 2.121898 24 C 4.675486 4.801372 5.636618 3.663984 3.434514 25 H 4.194993 4.559898 5.098348 3.123131 2.621430 26 C 4.011786 4.137239 4.652923 2.660438 2.874942 27 O 4.462518 4.417928 5.326886 3.360712 3.494557 28 C 6.156640 6.320417 7.085778 5.047653 4.677044 29 H 6.605178 6.893507 7.523663 5.528812 4.967444 30 C 7.080411 7.126582 7.985626 5.926083 5.692135 31 C 8.106617 8.066041 8.980341 6.932623 6.795587 32 H 8.547347 8.539640 9.340011 7.273857 7.150847 33 Br 9.226441 9.001578 10.166566 8.246897 8.230418 34 H 2.994296 2.617769 4.040188 2.837269 3.282061 35 Cl 5.655277 5.407273 6.677787 5.954323 5.945101 36 C 4.669489 5.099899 5.176948 3.148178 2.886346 37 H 5.715974 6.086476 6.259570 4.208250 3.913489 38 H 4.451561 5.045806 5.005058 2.986766 2.367007 39 H 4.754579 5.254618 5.036424 3.255056 3.084381 40 H 4.744431 4.716880 5.282969 3.486846 3.859977 21 22 23 24 25 21 C 0.000000 22 H 1.091834 0.000000 23 O 1.435310 2.119662 0.000000 24 C 3.244995 3.728868 4.413607 0.000000 25 H 3.101267 3.823133 3.996110 1.093097 0.000000 26 C 1.526955 2.195218 2.554979 2.474991 2.563044 27 O 2.406405 2.716549 3.723698 1.425124 2.091762 28 C 4.552502 5.070342 5.648042 1.522558 2.132020 29 H 5.275395 5.898001 6.236370 2.233710 2.426067 30 C 5.154739 5.538406 6.312132 2.508431 3.303023 31 C 5.979946 6.249187 7.144611 3.695835 4.539182 32 H 6.234336 6.539061 7.284057 4.365135 5.107977 33 Br 7.248333 7.281610 8.548526 4.922438 5.914735 34 H 2.632741 2.442384 3.826323 2.684320 2.915556 35 Cl 6.227508 6.143496 7.255447 4.694281 4.886696 36 C 2.568886 3.512683 2.946731 2.945187 2.634731 37 H 3.499853 4.323818 3.988265 3.154511 3.062116 38 H 2.905639 3.941358 3.183473 2.765046 2.086015 39 H 2.766622 3.712860 2.624647 3.985261 3.591164 40 H 2.121278 2.414921 3.017438 3.282464 3.572183 26 27 28 29 30 26 C 0.000000 27 O 1.441917 0.000000 28 C 3.430941 2.430984 0.000000 29 H 4.241041 3.388733 1.090577 0.000000 30 C 3.845472 2.834280 1.309460 2.070321 0.000000 31 C 4.596595 3.682606 2.608351 3.274131 1.299143 32 H 4.764455 4.135391 3.342749 3.975948 2.116968 33 Br 6.033621 4.902706 3.994403 4.601993 2.838812 34 H 3.155779 2.545380 4.138985 4.805132 4.877535 35 Cl 6.498253 5.468809 5.514238 5.648571 6.357223 36 C 1.524132 2.512583 3.482507 4.005505 3.991881 37 H 2.159097 2.780187 3.201949 3.716882 3.436510 38 H 2.196000 2.854661 3.328655 3.591278 4.143717 39 H 2.142031 3.420857 4.571018 5.057174 5.024979 40 H 1.094305 1.989159 4.015315 4.929929 4.091527 31 32 33 34 35 31 C 0.000000 32 H 1.082157 0.000000 33 Br 1.929724 2.548996 0.000000 34 H 5.826353 6.488232 6.570522 0.000000 35 Cl 7.352095 8.331664 7.510222 3.711273 0.000000 36 C 4.791701 4.801429 6.522103 4.323634 7.309737 37 H 4.071395 3.930109 5.907513 5.001758 7.787560 38 H 5.143832 5.298781 6.874059 4.272611 6.877964 39 H 5.724611 5.602320 7.464108 4.990365 8.159123 40 H 4.549473 4.538621 5.904384 3.826776 7.262977 36 37 38 39 40 36 C 0.000000 37 H 1.092253 0.000000 38 H 1.093845 1.771000 0.000000 39 H 1.091763 1.780423 1.761161 0.000000 40 H 2.129654 2.431553 3.068390 2.469409 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965186 -1.005134 0.363244 2 1 0 -1.646235 -1.378421 -0.407263 3 1 0 -1.015416 -1.684912 1.217778 4 6 0 0.456922 -0.964359 -0.163555 5 6 0 1.120933 -2.219540 -0.721379 6 1 0 0.785187 -2.449762 -1.731401 7 6 0 2.602498 -1.830322 -0.647411 8 1 0 3.252288 -2.698038 -0.546011 9 1 0 2.893091 -1.311822 -1.565614 10 6 0 2.677311 -0.897760 0.585717 11 1 0 3.093934 -1.433174 1.442752 12 8 0 1.322298 -0.549787 0.908092 13 6 0 3.482168 0.403557 0.425768 14 1 0 3.622281 0.849891 1.409779 15 35 0 5.339827 -0.097741 -0.109205 16 6 0 2.931219 1.447794 -0.546753 17 1 0 2.740456 0.991914 -1.523763 18 1 0 3.700473 2.206562 -0.706447 19 6 0 1.681433 2.161763 -0.030320 20 1 0 1.531374 2.129300 1.047187 21 6 0 0.507274 2.399582 -0.883684 22 1 0 0.570211 2.027144 -1.908101 23 8 0 1.437150 3.456932 -0.605377 24 6 0 -1.425129 0.400546 0.789536 25 1 0 -0.678372 0.789264 1.486754 26 6 0 -0.930535 2.522482 -0.384492 27 8 0 -1.521741 1.207344 -0.381242 28 6 0 -2.760264 0.330724 1.518043 29 1 0 -2.723873 0.073189 2.577151 30 6 0 -3.925850 0.513851 0.950100 31 6 0 -5.086679 0.725411 0.406508 32 1 0 -5.568726 1.690300 0.318849 33 35 0 -6.048929 -0.669570 -0.516496 34 1 0 0.490439 -0.231283 -0.981612 35 17 0 0.771272 -3.715096 0.266479 36 6 0 -1.091761 3.324666 0.901387 37 1 0 -2.151178 3.450826 1.135346 38 1 0 -0.605124 2.855805 1.761532 39 1 0 -0.634823 4.306572 0.763495 40 1 0 -1.496799 3.033678 -1.169047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3358989 0.0758242 0.0645933 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2769.5865879986 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.41D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Lowest energy guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003925 -0.000276 -0.004293 Ang= -0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.006392 0.000258 0.005786 Ang= 0.99 deg. 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) = -6412.22503126 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0063 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 -0.000197203 0.001113543 -0.001359127 2 1 -0.000216033 0.000137269 0.000621595 3 1 -0.000158924 0.000681731 -0.000125237 4 6 -0.000874848 0.000181263 -0.002515504 5 6 0.000192300 -0.001188889 0.001415004 6 1 -0.000444385 0.001186467 0.000485585 7 6 0.000126974 0.002070845 -0.001803439 8 1 0.001002754 0.000105772 0.000356733 9 1 -0.000674607 -0.000851175 0.000510736 10 6 0.001398676 -0.000628826 0.000221441 11 1 -0.000352665 0.001347237 -0.000861318 12 8 -0.000341259 -0.000270580 0.001819469 13 6 -0.001078065 0.000979232 0.001477656 14 1 -0.000085200 -0.000950982 -0.001036055 15 35 -0.000131436 0.000294545 0.000046580 16 6 -0.000737219 0.000680411 -0.000696247 17 1 0.000306145 -0.000738738 0.000803738 18 1 0.000809745 -0.000958402 -0.000432748 19 6 0.001885947 -0.000072231 -0.000722335 20 1 0.000827138 -0.000380835 -0.000600493 21 6 -0.000077526 0.000705205 -0.000624763 22 1 -0.000672688 0.000487641 0.000560208 23 8 -0.001030490 -0.000524111 0.001082542 24 6 -0.001209914 -0.000599102 0.000692789 25 1 0.000457045 -0.000620478 -0.000058071 26 6 -0.000229715 0.001627654 -0.000013406 27 8 -0.000061260 -0.000487083 -0.000240217 28 6 -0.000546269 0.000205540 0.000356365 29 1 0.000361916 0.001714567 0.000041636 30 6 -0.000011051 -0.000880538 -0.001446065 31 6 0.002688491 -0.000453837 0.004680807 32 1 -0.001242367 0.000069409 -0.001580542 33 35 -0.000804043 0.000116651 -0.001438605 34 1 0.000573185 -0.000797768 0.000355512 35 17 0.000584412 -0.000160389 -0.000436935 36 6 0.000297733 -0.000219881 -0.000653156 37 1 -0.000063971 -0.000002879 -0.000203272 38 1 -0.000002119 -0.000663007 0.000316157 39 1 -0.000172788 -0.000645713 0.000018352 40 1 -0.000096417 -0.001609538 0.000984629 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680807 RMS 0.000962128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002553383 RMS 0.000589248 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00234 0.00381 0.00402 0.00460 Eigenvalues --- 0.00469 0.00522 0.00574 0.00800 0.01280 Eigenvalues --- 0.01748 0.01988 0.02206 0.02224 0.02313 Eigenvalues --- 0.02727 0.02884 0.02952 0.03453 0.03601 Eigenvalues --- 0.03764 0.03777 0.04145 0.04255 0.04448 Eigenvalues --- 0.04691 0.04765 0.04911 0.04960 0.05190 Eigenvalues --- 0.05211 0.05409 0.05517 0.05846 0.05880 Eigenvalues --- 0.06596 0.06881 0.06928 0.07248 0.07493 Eigenvalues --- 0.07824 0.07945 0.08011 0.08266 0.08539 Eigenvalues --- 0.08859 0.09608 0.10137 0.10623 0.11010 Eigenvalues --- 0.12097 0.12845 0.14251 0.14532 0.14640 Eigenvalues --- 0.15343 0.15732 0.15910 0.15984 0.16000 Eigenvalues --- 0.16005 0.16104 0.16417 0.17392 0.18039 Eigenvalues --- 0.18299 0.18653 0.19158 0.20189 0.20492 Eigenvalues --- 0.21248 0.21907 0.21989 0.22966 0.26076 Eigenvalues --- 0.26179 0.27105 0.27465 0.28136 0.28246 Eigenvalues --- 0.28409 0.28563 0.29304 0.29838 0.29972 Eigenvalues --- 0.30238 0.30543 0.30745 0.31369 0.31503 Eigenvalues --- 0.31840 0.31862 0.32004 0.32142 0.32402 Eigenvalues --- 0.32571 0.32644 0.32707 0.32860 0.32908 Eigenvalues --- 0.33327 0.33476 0.34045 0.34059 0.34067 Eigenvalues --- 0.34176 0.34359 0.34801 0.35217 0.36418 Eigenvalues --- 0.37915 0.40884 0.65834 0.67565 RFO step: Lambda=-3.17278970D-03 EMin= 1.61556576D-03 Quartic linear search produced a step of 0.00578. Iteration 1 RMS(Cart)= 0.09793969 RMS(Int)= 0.00382418 Iteration 2 RMS(Cart)= 0.00708318 RMS(Int)= 0.00047532 Iteration 3 RMS(Cart)= 0.00003247 RMS(Int)= 0.00047521 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06737 0.00062 0.00000 0.00460 0.00461 2.07198 R2 2.06564 0.00052 0.00001 0.00663 0.00664 2.07229 R3 2.86689 0.00073 0.00000 0.00160 0.00155 2.86844 R4 2.90871 0.00158 0.00000 0.00564 0.00571 2.91442 R5 2.88303 0.00125 -0.00002 -0.00297 -0.00282 2.88020 R6 2.71830 -0.00067 -0.00004 -0.01787 -0.01811 2.70018 R7 2.07676 0.00082 0.00002 0.01346 0.01348 2.09024 R8 2.05787 0.00085 0.00001 0.00693 0.00694 2.06481 R9 2.89812 0.00036 -0.00001 -0.00133 -0.00126 2.89687 R10 3.45092 -0.00002 0.00001 0.00127 0.00128 3.45219 R11 2.05749 0.00060 0.00000 0.00491 0.00492 2.06241 R12 2.06697 0.00060 0.00000 0.00357 0.00357 2.07054 R13 2.92503 0.00003 0.00002 0.00704 0.00684 2.93187 R14 2.06556 0.00122 0.00001 0.00922 0.00923 2.07479 R15 2.71297 0.00047 -0.00002 -0.00584 -0.00610 2.70687 R16 2.90723 0.00068 -0.00002 -0.00286 -0.00296 2.90427 R17 2.05895 0.00132 0.00001 0.00950 0.00950 2.06846 R18 3.77396 -0.00002 0.00000 -0.00150 -0.00150 3.77246 R19 2.89059 0.00050 0.00000 0.00109 0.00132 2.89190 R20 2.06903 0.00033 0.00000 0.00209 0.00209 2.07112 R21 2.06403 0.00116 0.00001 0.00810 0.00811 2.07214 R22 2.88975 -0.00031 -0.00001 -0.00411 -0.00410 2.88565 R23 2.05676 0.00047 0.00001 0.00736 0.00737 2.06413 R24 2.77953 0.00119 0.00001 0.01326 0.01356 2.79309 R25 2.71741 0.00089 -0.00002 -0.00491 -0.00485 2.71256 R26 2.06327 0.00066 0.00001 0.00558 0.00559 2.06885 R27 2.71234 -0.00004 -0.00004 -0.01556 -0.01567 2.69667 R28 2.88553 0.00030 -0.00001 -0.00092 -0.00088 2.88465 R29 2.06565 0.00057 0.00002 0.01018 0.01020 2.07585 R30 2.69309 0.00059 -0.00006 -0.01915 -0.01945 2.67364 R31 2.87722 -0.00068 -0.00001 -0.00548 -0.00549 2.87173 R32 2.72483 0.00090 -0.00003 -0.00813 -0.00806 2.71676 R33 2.88019 0.00128 0.00002 0.01125 0.01126 2.89145 R34 2.06794 0.00152 0.00001 0.01018 0.01019 2.07812 R35 2.06089 0.00032 0.00000 0.00120 0.00120 2.06210 R36 2.47452 -0.00027 0.00000 0.00011 0.00011 2.47463 R37 2.45502 0.00022 0.00000 -0.00154 -0.00154 2.45348 R38 2.04498 0.00026 0.00000 0.00158 0.00158 2.04656 R39 3.64665 -0.00017 -0.00001 -0.00562 -0.00563 3.64102 R40 2.06406 0.00010 0.00000 0.00003 0.00003 2.06409 R41 2.06707 -0.00054 0.00000 -0.00187 -0.00187 2.06519 R42 2.06313 0.00049 0.00000 0.00364 0.00365 2.06678 A1 1.88577 -0.00016 0.00002 0.00550 0.00547 1.89124 A2 1.92640 -0.00017 -0.00002 -0.00737 -0.00763 1.91878 A3 1.89721 0.00048 0.00001 0.00601 0.00608 1.90328 A4 1.90842 0.00037 0.00001 0.00313 0.00344 1.91187 A5 1.91526 0.00017 0.00001 0.00766 0.00750 1.92276 A6 1.93022 -0.00068 -0.00003 -0.01438 -0.01446 1.91575 A7 2.10928 0.00020 -0.00002 -0.00517 -0.00513 2.10415 A8 1.88913 0.00074 0.00002 0.01111 0.01116 1.90029 A9 1.88073 -0.00026 0.00002 0.00839 0.00821 1.88895 A10 1.82107 -0.00051 0.00001 0.00425 0.00418 1.82526 A11 1.83730 0.00017 -0.00004 -0.01411 -0.01406 1.82324 A12 1.92193 -0.00043 0.00001 -0.00580 -0.00585 1.91609 A13 1.95937 0.00033 0.00004 0.02168 0.02186 1.98123 A14 1.76606 0.00032 -0.00003 -0.00755 -0.00791 1.75815 A15 1.97432 -0.00014 -0.00003 -0.01470 -0.01512 1.95920 A16 1.97821 0.00005 0.00004 0.02032 0.02015 1.99836 A17 1.84373 0.00007 -0.00001 -0.00459 -0.00440 1.83933 A18 1.94629 -0.00065 -0.00001 -0.01494 -0.01500 1.93129 A19 1.95927 0.00049 0.00003 0.01835 0.01856 1.97783 A20 1.91397 -0.00042 -0.00004 -0.02204 -0.02214 1.89182 A21 1.81112 -0.00005 -0.00004 -0.01486 -0.01534 1.79579 A22 1.87278 0.00007 0.00003 0.01287 0.01297 1.88575 A23 1.95748 0.00001 0.00002 0.00631 0.00666 1.96414 A24 1.95016 -0.00012 0.00000 -0.00207 -0.00261 1.94756 A25 1.92618 -0.00039 -0.00002 -0.01223 -0.01211 1.91408 A26 1.85387 -0.00016 0.00001 0.00372 0.00364 1.85751 A27 2.03989 -0.00012 -0.00001 -0.00014 -0.00020 2.03969 A28 1.87802 0.00000 0.00002 0.00090 0.00091 1.87893 A29 1.87177 0.00060 0.00000 0.00602 0.00605 1.87782 A30 1.88820 0.00007 0.00001 0.00199 0.00192 1.89012 A31 1.90781 0.00075 -0.00002 -0.00338 -0.00369 1.90412 A32 1.89641 0.00019 0.00000 -0.00103 -0.00124 1.89517 A33 1.87776 -0.00092 -0.00002 -0.01269 -0.01256 1.86520 A34 2.04330 0.00092 0.00002 0.01715 0.01720 2.06049 A35 1.79788 0.00031 -0.00001 0.00017 0.00014 1.79802 A36 1.91863 -0.00072 0.00000 -0.00388 -0.00378 1.91486 A37 1.91355 0.00015 0.00000 -0.00194 -0.00205 1.91150 A38 1.92394 -0.00008 0.00002 0.01038 0.01043 1.93437 A39 1.88970 0.00063 -0.00001 0.00062 0.00033 1.89003 A40 1.98056 -0.00031 -0.00002 -0.00880 -0.00851 1.97205 A41 1.85615 -0.00013 0.00002 0.00510 0.00513 1.86128 A42 1.93196 0.00031 -0.00001 -0.00274 -0.00298 1.92898 A43 1.87616 -0.00041 0.00000 -0.00399 -0.00394 1.87222 A44 2.01872 -0.00055 -0.00002 -0.01035 -0.01044 2.00828 A45 2.13173 0.00035 0.00002 0.00321 0.00322 2.13495 A46 2.00899 0.00052 0.00000 0.00436 0.00442 2.01341 A47 2.05911 0.00021 0.00001 0.00970 0.00978 2.06890 A48 1.98160 0.00010 0.00000 0.00323 0.00330 1.98490 A49 2.02995 0.00015 -0.00001 0.00082 0.00100 2.03095 A50 2.18342 0.00056 0.00004 0.02227 0.02217 2.20559 A51 1.97781 0.00048 0.00001 0.00517 0.00511 1.98292 A52 1.96976 -0.00066 -0.00003 -0.01780 -0.01793 1.95184 A53 2.07985 -0.00024 0.00000 -0.00143 -0.00136 2.07849 A54 1.87263 -0.00043 -0.00001 -0.00708 -0.00702 1.86561 A55 1.88572 0.00140 -0.00001 0.00432 0.00416 1.88987 A56 1.93122 -0.00088 -0.00001 -0.00630 -0.00643 1.92478 A57 1.94872 -0.00047 0.00002 0.00895 0.00882 1.95754 A58 1.88618 0.00046 -0.00002 -0.00685 -0.00697 1.87921 A59 1.93863 -0.00012 0.00002 0.00640 0.00676 1.94539 A60 1.88957 -0.00083 0.00000 -0.00426 -0.00432 1.88525 A61 2.00180 -0.00007 0.00000 0.00290 0.00244 2.00425 A62 1.86552 0.00018 -0.00001 -0.01037 -0.01025 1.85526 A63 2.02058 0.00113 0.00001 0.02069 0.02087 2.04145 A64 1.78802 0.00020 0.00003 0.00764 0.00763 1.79564 A65 1.87996 -0.00063 -0.00003 -0.01894 -0.01900 1.86096 A66 2.08335 0.00184 -0.00003 0.00923 0.00894 2.09229 A67 2.03335 -0.00064 0.00000 -0.00553 -0.00554 2.02781 A68 2.17319 0.00017 0.00001 0.00588 0.00589 2.17907 A69 2.07594 0.00047 -0.00001 -0.00010 -0.00012 2.07583 A70 2.18599 0.00034 0.00000 0.01458 0.01060 2.19660 A71 2.12701 0.00035 -0.00001 0.00058 -0.00341 2.12359 A72 1.96458 -0.00021 -0.00002 0.00128 -0.00273 1.96185 A73 1.92209 0.00007 -0.00001 -0.00326 -0.00328 1.91881 A74 1.97226 0.00047 0.00000 0.00597 0.00598 1.97824 A75 1.89920 0.00016 -0.00001 -0.00363 -0.00365 1.89555 A76 1.88871 -0.00020 0.00000 0.00092 0.00092 1.88963 A77 1.90617 -0.00026 0.00000 -0.00210 -0.00211 1.90406 A78 1.87405 -0.00028 0.00001 0.00203 0.00205 1.87609 A79 3.13728 -0.00127 0.00005 0.00548 0.00565 3.14293 A80 3.16975 -0.00093 0.00003 -0.00021 -0.00020 3.16955 D1 -0.98364 -0.00023 -0.00005 -0.02564 -0.02577 -1.00941 D2 -3.07875 -0.00033 -0.00007 -0.03750 -0.03763 -3.11638 D3 1.12634 -0.00009 -0.00010 -0.04137 -0.04154 1.08480 D4 1.08852 -0.00031 -0.00003 -0.02142 -0.02158 1.06695 D5 -1.00659 -0.00041 -0.00005 -0.03328 -0.03343 -1.04002 D6 -3.08468 -0.00016 -0.00009 -0.03715 -0.03734 -3.12203 D7 -3.08375 -0.00029 -0.00003 -0.01899 -0.01923 -3.10298 D8 1.10432 -0.00039 -0.00005 -0.03086 -0.03108 1.07324 D9 -0.97377 -0.00014 -0.00008 -0.03473 -0.03499 -1.00876 D10 -3.04931 0.00000 0.00007 0.02445 0.02453 -3.02478 D11 -0.94579 -0.00003 0.00009 0.03350 0.03335 -0.91244 D12 1.17999 0.00019 0.00011 0.04031 0.04038 1.22038 D13 1.17501 -0.00018 0.00004 0.00989 0.00988 1.18489 D14 -3.00466 -0.00021 0.00006 0.01894 0.01869 -2.98596 D15 -0.87887 0.00000 0.00007 0.02575 0.02573 -0.85314 D16 -0.93183 -0.00032 0.00004 0.01022 0.01004 -0.92180 D17 1.17168 -0.00034 0.00006 0.01928 0.01885 1.19053 D18 -2.98572 -0.00013 0.00008 0.02608 0.02589 -2.95983 D19 1.35912 -0.00058 -0.00017 -0.06915 -0.06944 1.28967 D20 -2.80944 -0.00017 -0.00012 -0.03927 -0.03955 -2.84899 D21 -0.72549 -0.00081 -0.00017 -0.06837 -0.06852 -0.79401 D22 -2.79584 0.00011 -0.00015 -0.05401 -0.05427 -2.85011 D23 -0.68121 0.00052 -0.00009 -0.02413 -0.02438 -0.70558 D24 1.40274 -0.00012 -0.00014 -0.05323 -0.05335 1.34939 D25 -0.77188 -0.00051 -0.00015 -0.06456 -0.06485 -0.83673 D26 1.34275 -0.00010 -0.00009 -0.03468 -0.03496 1.30779 D27 -2.85649 -0.00074 -0.00014 -0.06378 -0.06393 -2.92042 D28 2.82833 0.00006 0.00001 -0.00270 -0.00251 2.82582 D29 0.56098 -0.00031 0.00001 -0.00592 -0.00588 0.55510 D30 -1.40301 -0.00006 0.00005 0.01064 0.01064 -1.39237 D31 2.66780 -0.00017 0.00012 0.04330 0.04326 2.71106 D32 -1.53537 -0.00005 0.00015 0.05643 0.05631 -1.47906 D33 0.55034 -0.00041 0.00011 0.03519 0.03504 0.58539 D34 -1.51405 0.00045 0.00017 0.07428 0.07448 -1.43957 D35 0.56596 0.00057 0.00021 0.08741 0.08753 0.65349 D36 2.65168 0.00020 0.00016 0.06617 0.06627 2.71794 D37 0.56390 0.00011 0.00018 0.07175 0.07183 0.63573 D38 2.64392 0.00023 0.00021 0.08487 0.08488 2.72879 D39 -1.55356 -0.00013 0.00017 0.06363 0.06361 -1.48994 D40 1.79101 -0.00004 -0.00010 -0.04612 -0.04622 1.74479 D41 -0.23973 0.00025 -0.00011 -0.04304 -0.04317 -0.28290 D42 -2.34784 0.00036 -0.00012 -0.04835 -0.04831 -2.39615 D43 -0.32765 -0.00061 -0.00012 -0.06231 -0.06248 -0.39013 D44 -2.35839 -0.00032 -0.00013 -0.05923 -0.05943 -2.41782 D45 1.81668 -0.00021 -0.00014 -0.06454 -0.06457 1.75211 D46 -2.43135 -0.00062 -0.00017 -0.08187 -0.08213 -2.51348 D47 1.82109 -0.00033 -0.00019 -0.07878 -0.07908 1.74201 D48 -0.28702 -0.00022 -0.00020 -0.08410 -0.08422 -0.37124 D49 -0.19744 -0.00017 0.00007 0.03185 0.03197 -0.16546 D50 -2.26031 0.00037 0.00008 0.04370 0.04371 -2.21660 D51 2.00582 -0.00037 0.00007 0.03519 0.03517 2.04099 D52 -2.93946 -0.00003 -0.00005 -0.01111 -0.01139 -2.95085 D53 -1.00437 -0.00002 -0.00006 -0.01752 -0.01779 -1.02215 D54 1.15836 0.00008 -0.00007 -0.01819 -0.01860 1.13976 D55 -0.76730 -0.00014 -0.00008 -0.02255 -0.02268 -0.78998 D56 1.16780 -0.00013 -0.00010 -0.02896 -0.02908 1.13872 D57 -2.95266 -0.00003 -0.00010 -0.02963 -0.02989 -2.98256 D58 1.25383 0.00020 -0.00006 -0.01741 -0.01750 1.23634 D59 -3.09426 0.00021 -0.00008 -0.02381 -0.02390 -3.11815 D60 -0.93153 0.00031 -0.00008 -0.02449 -0.02471 -0.95624 D61 -0.91726 0.00042 0.00002 0.00626 0.00612 -0.91114 D62 -2.94102 0.00026 -0.00001 -0.00588 -0.00602 -2.94705 D63 1.26089 0.00053 0.00001 0.00418 0.00391 1.26481 D64 -3.09147 0.00006 0.00000 -0.00253 -0.00261 -3.09407 D65 1.16795 -0.00010 -0.00003 -0.01467 -0.01475 1.15320 D66 -0.91332 0.00017 -0.00001 -0.00461 -0.00481 -0.91813 D67 1.22718 0.00000 0.00000 0.00040 0.00034 1.22752 D68 -0.79659 -0.00017 -0.00003 -0.01173 -0.01180 -0.80839 D69 -2.87786 0.00011 0.00000 -0.00168 -0.00186 -2.87972 D70 0.36362 0.00086 0.00023 0.11604 0.11610 0.47972 D71 -2.36655 0.00079 0.00021 0.10713 0.10715 -2.25940 D72 2.73023 0.00099 0.00022 0.11430 0.11444 2.84467 D73 2.53744 0.00076 0.00024 0.12100 0.12116 2.65860 D74 -0.19273 0.00069 0.00021 0.11210 0.11221 -0.08053 D75 -1.37914 0.00089 0.00023 0.11926 0.11949 -1.25964 D76 -1.72538 0.00054 0.00026 0.12334 0.12346 -1.60193 D77 1.82763 0.00047 0.00023 0.11444 0.11451 1.94214 D78 0.64122 0.00067 0.00025 0.12161 0.12179 0.76302 D79 0.01216 0.00029 0.00003 0.00552 0.00534 0.01750 D80 2.65285 0.00020 0.00003 0.01242 0.01239 2.66524 D81 -2.70899 0.00038 0.00001 0.00092 0.00065 -2.70834 D82 -0.06830 0.00030 0.00001 0.00783 0.00770 -0.06061 D83 -1.56863 -0.00025 -0.00017 -0.07790 -0.07825 -1.64688 D84 0.71726 0.00052 -0.00015 -0.05068 -0.05106 0.66619 D85 2.79965 -0.00020 -0.00019 -0.07997 -0.08039 2.71926 D86 1.08687 -0.00015 -0.00016 -0.06705 -0.06738 1.01949 D87 -2.91043 0.00062 -0.00015 -0.03984 -0.04019 -2.95062 D88 -0.82804 -0.00009 -0.00019 -0.06913 -0.06952 -0.89755 D89 -2.81116 -0.00047 -0.00018 -0.08261 -0.08272 -2.89389 D90 -0.52528 0.00029 -0.00016 -0.05540 -0.05553 -0.58081 D91 1.55711 -0.00042 -0.00020 -0.08469 -0.08486 1.47226 D92 -2.30943 -0.00004 0.00001 0.00758 0.00734 -2.30209 D93 -0.25419 0.00004 0.00001 0.00679 0.00647 -0.24772 D94 1.85255 0.00022 0.00001 0.00860 0.00838 1.86092 D95 1.43419 -0.00131 -0.00028 -0.14961 -0.14986 1.28433 D96 -1.66659 -0.00131 -0.00031 -0.15691 -0.15710 -1.82370 D97 -0.61137 -0.00057 -0.00026 -0.13349 -0.13385 -0.74523 D98 2.57103 -0.00057 -0.00028 -0.14078 -0.14109 2.42994 D99 -2.75463 -0.00022 -0.00029 -0.14414 -0.14448 -2.89910 D100 0.42778 -0.00021 -0.00031 -0.15143 -0.15172 0.27606 D101 1.57742 -0.00029 -0.00003 -0.02014 -0.02076 1.55666 D102 -0.69817 -0.00039 -0.00004 -0.03774 -0.03815 -0.73632 D103 -2.73859 -0.00031 -0.00003 -0.02991 -0.03045 -2.76905 D104 3.04242 0.00007 0.00009 0.03315 0.03327 3.07569 D105 -1.12633 0.00019 0.00009 0.03607 0.03619 -1.09014 D106 0.95356 0.00025 0.00010 0.03991 0.04003 0.99359 D107 -1.02014 -0.00013 0.00010 0.04925 0.04946 -0.97068 D108 1.09430 -0.00002 0.00010 0.05217 0.05237 1.14668 D109 -3.10899 0.00004 0.00011 0.05601 0.05622 -3.05278 D110 0.96812 0.00033 0.00012 0.05773 0.05774 1.02586 D111 3.08256 0.00045 0.00012 0.06065 0.06065 -3.13997 D112 -1.12074 0.00051 0.00013 0.06449 0.06450 -1.05624 D113 -1.55187 -0.00170 0.00040 -0.05921 -0.05867 -1.61054 D114 1.47448 0.00249 -0.00054 0.12135 0.12079 1.59527 D115 1.61565 -0.00164 0.00037 -0.06563 -0.06523 1.55042 D116 -1.64118 0.00255 -0.00056 0.11493 0.11423 -1.52695 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.659556 0.001800 NO RMS Displacement 0.097880 0.001200 NO Predicted change in Energy=-2.408922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016746 0.955269 -0.328783 2 1 0 -1.670596 1.318012 0.473145 3 1 0 -1.125105 1.623355 -1.191607 4 6 0 0.427340 0.959982 0.138814 5 6 0 1.080227 2.248521 0.625028 6 1 0 0.740173 2.563103 1.614615 7 6 0 2.561960 1.861799 0.555280 8 1 0 3.227668 2.719614 0.445290 9 1 0 2.827798 1.342602 1.482796 10 6 0 2.613646 0.908333 -0.667552 11 1 0 2.980556 1.454311 -1.546608 12 8 0 1.261755 0.516119 -0.932832 13 6 0 3.465002 -0.362836 -0.521589 14 1 0 3.567044 -0.829362 -1.506500 15 35 0 5.326118 0.230539 -0.110043 16 6 0 3.024093 -1.410769 0.502786 17 1 0 2.869510 -0.953188 1.486613 18 1 0 3.834463 -2.140190 0.619500 19 6 0 1.779227 -2.181636 0.069360 20 1 0 1.637125 -2.261588 -1.010693 21 6 0 0.603438 -2.343656 0.950196 22 1 0 0.662419 -1.864622 1.932853 23 8 0 1.538271 -3.407659 0.775939 24 6 0 -1.436586 -0.478745 -0.710684 25 1 0 -0.689214 -0.850669 -1.424683 26 6 0 -0.842015 -2.545019 0.502659 27 8 0 -1.480770 -1.257485 0.469721 28 6 0 -2.781894 -0.463232 -1.417259 29 1 0 -2.782920 -0.090213 -2.442736 30 6 0 -3.916794 -0.825912 -0.873844 31 6 0 -5.045266 -1.210930 -0.360068 32 1 0 -5.463058 -2.208171 -0.421996 33 35 0 -6.216424 0.020940 0.547257 34 1 0 0.516101 0.265189 0.994884 35 17 0 0.730216 3.660952 -0.479422 36 6 0 -1.015288 -3.437220 -0.728249 37 1 0 -2.077639 -3.581142 -0.937415 38 1 0 -0.541015 -3.033247 -1.626135 39 1 0 -0.556339 -4.408439 -0.522673 40 1 0 -1.354504 -3.051794 1.333240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096444 0.000000 3 H 1.096606 1.778256 0.000000 4 C 1.517911 2.154366 2.149458 0.000000 5 C 2.641884 2.907910 2.924805 1.524139 0.000000 6 H 3.073873 2.943639 3.498181 2.201329 1.092649 7 C 3.796117 4.268135 4.086921 2.354426 1.532955 8 H 4.661239 5.094924 4.777849 3.321456 2.205841 9 H 4.267595 4.610373 4.780867 2.777568 2.147198 10 C 3.646466 4.452387 3.842414 2.330843 2.412102 11 H 4.208392 5.072592 4.124446 3.099020 2.992995 12 O 2.397769 3.349400 2.643867 1.428876 2.336899 13 C 4.675537 5.494462 5.046084 3.378368 3.717670 14 H 5.057970 5.996922 5.303889 3.970712 4.494556 15 Br 6.387880 7.104696 6.687899 4.959037 4.758169 16 C 4.755841 5.430214 5.412275 3.534977 4.145355 17 H 4.694770 5.176682 5.456042 3.382452 3.767600 18 H 5.832268 6.502788 6.483957 4.631481 5.181374 19 C 4.220919 4.930705 4.950064 3.420845 4.519254 20 H 4.225660 5.094735 4.770265 3.628148 4.829783 21 C 3.891490 4.336660 4.828287 3.406373 4.628299 22 H 3.985773 4.207478 5.012333 3.354434 4.336233 23 O 5.175294 5.720181 6.022948 4.551525 5.676702 24 C 1.542242 2.164382 2.178792 2.503158 3.944167 25 H 2.137682 3.044345 2.522919 2.640014 4.115485 26 C 3.601923 3.951004 4.508439 3.745488 5.166045 27 O 2.397751 2.582486 3.344510 2.944069 4.344526 28 C 2.512502 2.825144 2.673895 3.840062 5.142034 29 H 2.946387 3.423847 2.692581 4.251244 5.459373 30 C 3.446734 3.384701 3.727387 4.804830 6.055492 31 C 4.574098 4.298627 4.908390 5.908566 7.103512 32 H 5.457631 5.255285 5.838727 6.711817 7.985796 33 Br 5.355097 4.727837 5.613636 6.722218 7.629501 34 H 2.139609 2.482396 3.052689 1.106106 2.094908 35 Cl 3.224173 3.487212 2.846265 2.787327 1.826822 36 C 4.410617 4.948233 5.082931 4.708329 6.208880 37 H 4.698399 5.114399 5.297049 5.296697 6.811631 38 H 4.221103 4.961491 4.713165 4.471983 5.966007 39 H 5.386923 5.918232 6.095368 5.497739 6.950589 40 H 4.351202 4.464850 5.318317 4.549282 5.875612 6 7 8 9 10 6 H 0.000000 7 C 2.221020 0.000000 8 H 2.753080 1.091380 0.000000 9 H 2.421813 1.095682 1.769880 0.000000 10 C 3.384738 1.551479 2.212731 2.204188 0.000000 11 H 4.030145 2.181560 2.372702 3.035309 1.097932 12 O 3.309332 2.390788 3.258746 2.995133 1.432416 13 C 4.533121 2.631375 3.239241 2.707786 1.536875 14 H 5.407530 3.536026 4.064467 3.768262 2.152298 15 Br 5.426435 3.277839 3.302633 3.164715 2.850917 16 C 4.716367 3.305454 4.135797 2.929165 2.629904 17 H 4.112757 2.980960 3.834333 2.296173 2.858524 18 H 5.717154 4.199917 4.900637 3.726727 3.527094 19 C 5.097057 4.147066 5.124603 3.939233 3.284388 20 H 5.565466 4.506652 5.427899 4.541517 3.334627 21 C 4.953426 4.655923 5.725227 4.338196 4.151323 22 H 4.439828 4.403655 5.459722 3.895858 4.273017 23 O 6.081968 5.372505 6.364500 4.972676 4.676311 24 C 4.404332 4.803039 5.772438 5.129681 4.281381 25 H 4.788979 4.674171 5.620115 5.062929 3.817882 26 C 5.461930 5.568650 6.654470 5.435237 5.023607 27 O 4.565113 5.106948 6.163384 5.133277 4.769528 28 C 5.545801 6.152516 7.050845 6.568104 5.617393 29 H 5.992860 6.431656 7.236227 6.995921 5.768128 30 C 6.274169 7.158243 8.084195 7.466306 6.759942 31 C 7.184289 8.255266 9.194521 8.479494 7.952658 32 H 8.086589 9.051002 10.028159 9.218162 8.660603 33 Br 7.483053 8.969329 9.822632 9.188034 8.957308 34 H 2.390541 2.632101 3.698493 2.596694 2.752639 35 Cl 2.364396 2.768185 2.824619 3.691192 3.340601 36 C 6.676416 6.521024 7.568783 6.519565 5.661862 37 H 7.225280 7.306136 8.352106 7.359619 6.498951 38 H 6.592651 6.192617 7.182561 6.337382 5.138757 39 H 7.406170 7.085313 8.128026 6.967694 6.191758 40 H 5.999493 6.331454 7.422527 6.068339 5.952477 11 12 13 14 15 11 H 0.000000 12 O 2.052122 0.000000 13 C 2.141816 2.407485 0.000000 14 H 2.358122 2.730160 1.094582 0.000000 15 Br 3.010482 4.156632 1.996301 2.483510 0.000000 16 C 3.522868 2.979888 1.530329 2.161032 2.892883 17 H 3.874122 3.255374 2.176236 3.075811 3.159975 18 H 4.282712 4.010554 2.144195 2.511903 2.894412 19 C 4.156279 2.924046 2.549331 2.740122 4.293159 20 H 3.987470 2.804037 2.680599 2.453912 4.542085 21 C 5.129257 3.486759 3.778670 4.136593 5.482180 22 H 5.338139 3.773497 4.016730 4.619281 5.505744 23 O 5.577917 4.288635 3.829727 3.996631 5.326277 24 C 4.893528 2.884466 4.906603 5.078638 6.826274 25 H 4.335322 2.432346 4.279144 4.257098 6.251521 26 C 5.899677 3.982091 4.935727 5.140039 6.791538 27 O 5.596682 3.554471 5.122865 5.437753 6.991714 28 C 6.074498 4.188662 6.311577 6.360112 8.241965 29 H 6.033759 4.359684 6.542298 6.461031 8.443982 30 C 7.295579 5.349943 7.404690 7.510532 9.334394 31 C 8.539626 6.564242 8.553948 8.696654 10.474061 32 H 9.272170 7.273638 9.117315 9.198913 11.065755 33 Br 9.540611 7.639308 9.747806 10.032805 11.563142 34 H 3.734532 2.082079 3.374925 4.094291 4.935416 35 Cl 3.327489 3.221504 4.865358 5.409751 5.746868 36 C 6.368953 4.566801 5.437604 5.329574 7.351739 37 H 7.163256 5.285747 6.422715 6.305442 8.368338 38 H 5.704907 4.040872 4.939563 4.663429 6.882883 39 H 6.923143 5.265451 5.704216 5.547972 7.502912 40 H 6.884130 4.970905 5.822243 6.101226 7.582050 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096529 1.758406 0.000000 19 C 1.527018 2.169426 2.127997 0.000000 20 H 2.222204 3.076885 2.738715 1.092291 0.000000 21 C 2.632494 2.712237 3.254272 1.478040 2.218182 22 H 2.797960 2.429217 3.444227 2.195532 3.126035 23 O 2.503966 2.881264 2.627441 1.435425 2.124924 24 C 4.715807 4.857538 5.684518 3.721526 3.565983 25 H 4.221078 4.598987 5.128860 3.177552 2.752078 26 C 4.029058 4.156623 4.695422 2.681548 2.918339 27 O 4.507591 4.477902 5.390112 3.412026 3.594596 28 C 6.188205 6.372668 7.122974 5.095759 4.788226 29 H 6.643897 6.937902 7.574263 5.612295 5.128588 30 C 7.100217 7.186229 8.002462 5.930622 5.738110 31 C 8.117821 8.131442 8.981797 6.906546 6.795701 32 H 8.574544 8.639992 9.355920 7.258982 7.124747 33 Br 9.350878 9.186159 10.280858 8.307235 8.325586 34 H 3.056308 2.695325 4.115615 2.905001 3.415206 35 Cl 5.652342 5.452722 6.670625 5.961327 6.015082 36 C 4.683860 5.115436 5.197961 3.165752 2.914992 37 H 5.728208 6.103797 6.281185 4.224645 3.942850 38 H 4.458108 5.064339 4.998523 2.997243 2.391343 39 H 4.780908 5.264260 5.072342 3.280857 3.107800 40 H 4.749182 4.719106 5.316562 3.489245 3.881790 21 22 23 24 25 21 C 0.000000 22 H 1.094791 0.000000 23 O 1.427018 2.118143 0.000000 24 C 3.224610 3.648940 4.431518 0.000000 25 H 3.088690 3.758731 4.042601 1.098492 0.000000 26 C 1.526489 2.184426 2.546486 2.468847 2.570762 27 O 2.398863 2.665076 3.719089 1.414831 2.093042 28 C 4.538866 5.005041 5.669531 1.519652 2.128255 29 H 5.296925 5.845055 6.327559 2.227908 2.449149 30 C 5.105210 5.470435 6.256591 2.509697 3.274341 31 C 5.908275 6.185667 7.032716 3.698865 4.498709 32 H 6.221225 6.571515 7.203640 4.391667 5.063376 33 Br 7.229397 7.265928 8.481915 4.967792 5.932815 34 H 2.610689 2.331800 3.818714 2.697292 2.924419 35 Cl 6.173751 6.029564 7.224552 4.678206 4.823176 36 C 2.575526 3.516991 2.963801 2.988373 2.698442 37 H 3.504657 4.323517 4.005057 3.176039 3.101715 38 H 2.902204 3.934505 3.198995 2.857548 2.196860 39 H 2.788863 3.739784 2.659952 4.031461 3.672738 40 H 2.117007 2.415966 2.967385 3.287087 3.590779 26 27 28 29 30 26 C 0.000000 27 O 1.437650 0.000000 28 C 3.432645 2.425789 0.000000 29 H 4.297504 3.397135 1.091214 0.000000 30 C 3.782110 2.815251 1.309517 2.070832 0.000000 31 C 4.493486 3.660103 2.607597 3.272877 1.298328 32 H 4.724669 4.190177 3.350225 3.968914 2.122673 33 Br 5.955704 4.905793 3.986194 4.554269 2.832841 34 H 3.159752 2.565507 4.150397 4.777769 4.932870 35 Cl 6.476919 5.475432 5.497576 5.501633 6.471648 36 C 1.530091 2.530425 3.527072 4.155292 3.906260 37 H 2.161974 2.781307 3.232273 3.866523 3.313280 38 H 2.204706 2.903289 3.416160 3.788724 4.102945 39 H 2.145985 3.430442 4.617146 5.224116 4.924478 40 H 1.099696 1.995282 4.037739 5.006928 4.048592 31 32 33 34 35 31 C 0.000000 32 H 1.082994 0.000000 33 Br 1.926746 2.544788 0.000000 34 H 5.911313 6.623851 6.751809 0.000000 35 Cl 7.556830 8.532676 7.909461 3.708185 0.000000 36 C 4.618729 4.624610 6.374763 4.361441 7.313874 37 H 3.841621 3.689413 5.684082 5.025488 7.780857 38 H 5.021161 5.133928 6.801615 4.343606 6.909652 39 H 5.513709 5.378403 7.266410 5.029504 8.171424 40 H 4.458452 4.546731 5.804974 3.823091 7.258978 36 37 38 39 40 36 C 0.000000 37 H 1.092270 0.000000 38 H 1.092854 1.770801 0.000000 39 H 1.093692 1.780670 1.763240 0.000000 40 H 2.124466 2.441108 3.069203 2.433509 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906573 -1.161003 0.256246 2 1 0 -1.549886 -1.525995 -0.553149 3 1 0 -0.945505 -1.883023 1.080696 4 6 0 0.522871 -1.030694 -0.237476 5 6 0 1.258080 -2.236961 -0.809655 6 1 0 0.919780 -2.519808 -1.809371 7 6 0 2.708334 -1.744480 -0.745007 8 1 0 3.438032 -2.554652 -0.697327 9 1 0 2.913816 -1.155194 -1.645584 10 6 0 2.717164 -0.860442 0.529937 11 1 0 3.143407 -1.426075 1.368883 12 8 0 1.346350 -0.586604 0.842503 13 6 0 3.468563 0.477354 0.442274 14 1 0 3.558214 0.893840 1.450545 15 35 0 5.358628 0.049800 -0.037384 16 6 0 2.928085 1.545365 -0.511217 17 1 0 2.785414 1.133773 -1.516916 18 1 0 3.679381 2.339079 -0.600372 19 6 0 1.639783 2.194723 -0.010821 20 1 0 1.516800 2.202616 1.074496 21 6 0 0.435464 2.317382 -0.858862 22 1 0 0.507330 1.900424 -1.868589 23 8 0 1.292718 3.437114 -0.640469 24 6 0 -1.422576 0.213510 0.728438 25 1 0 -0.688706 0.599642 1.448869 26 6 0 -1.010353 2.383883 -0.373724 27 8 0 -1.551155 1.052166 -0.403759 28 6 0 -2.746598 0.056991 1.457691 29 1 0 -2.696650 -0.372389 2.459632 30 6 0 -3.917313 0.363431 0.957335 31 6 0 -5.082597 0.690918 0.487739 32 1 0 -5.571525 1.648826 0.615164 33 35 0 -6.179745 -0.572291 -0.467730 34 1 0 0.540442 -0.283941 -1.053271 35 17 0 1.038813 -3.731847 0.217241 36 6 0 -1.221088 3.189557 0.909888 37 1 0 -2.286135 3.241144 1.146676 38 1 0 -0.697885 2.772307 1.773884 39 1 0 -0.840077 4.202594 0.752573 40 1 0 -1.577733 2.896802 -1.163866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3456687 0.0740227 0.0635044 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2766.1547861895 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.41D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.010704 -0.000856 -0.008267 Ang= -1.55 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22625693 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0063 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 0.001418736 0.000279291 -0.000968978 2 1 0.000107481 -0.000617910 -0.001083371 3 1 0.000127934 -0.001115075 0.001635634 4 6 -0.003359777 -0.000638675 0.005958575 5 6 0.000945596 0.002397748 -0.000315070 6 1 0.000951027 -0.001331350 -0.001321144 7 6 -0.001167708 -0.000082410 -0.000644413 8 1 -0.000724214 -0.001451394 0.000610733 9 1 0.000884616 0.000056523 -0.000599710 10 6 0.004551521 0.002110167 -0.000575804 11 1 -0.000633232 -0.001018946 0.001314702 12 8 0.000292675 -0.000862676 -0.000610036 13 6 0.001421072 0.000026818 -0.001419697 14 1 -0.000508070 0.000466257 0.001752555 15 35 0.000884583 -0.000005809 0.000171286 16 6 -0.001013595 -0.000682837 -0.000356233 17 1 0.000957549 -0.000901009 -0.000098225 18 1 -0.000657333 0.001316792 -0.000472595 19 6 -0.002814630 0.000926650 -0.001129899 20 1 -0.000171139 -0.000530900 0.001642076 21 6 0.000446483 0.003794765 -0.000305413 22 1 0.000208404 -0.000210947 -0.000862910 23 8 0.002303270 -0.004187046 0.001133904 24 6 -0.000280285 0.003156518 -0.005740337 25 1 -0.000945989 -0.000744663 0.002013275 26 6 0.000636206 -0.003555354 0.001412590 27 8 -0.001877208 -0.003257076 0.002330073 28 6 -0.001153226 -0.000962553 0.001067750 29 1 0.000257005 0.000519696 0.000256477 30 6 0.001722088 -0.001187144 -0.001007255 31 6 -0.002004214 0.000338009 -0.001796266 32 1 0.000926329 0.000035437 0.000432779 33 35 -0.000520290 0.000357884 0.001532952 34 1 -0.001652822 0.001270666 -0.002758986 35 17 -0.000133998 0.001740131 -0.000558240 36 6 0.000027864 0.002210359 0.000769183 37 1 -0.000039343 -0.000161657 -0.000156949 38 1 0.000206308 0.000487437 -0.000344938 39 1 -0.000391202 0.000747770 -0.000053824 40 1 0.000771528 0.001266514 -0.000854249 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958575 RMS 0.001575563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003958864 RMS 0.000916644 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.23D-03 DEPred=-2.41D-03 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 7.04D-01 DXNew= 7.1352D-01 2.1135D+00 Trust test= 5.09D-01 RLast= 7.04D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00227 0.00254 0.00388 0.00400 0.00465 Eigenvalues --- 0.00471 0.00527 0.00565 0.00806 0.01268 Eigenvalues --- 0.01753 0.01995 0.02206 0.02285 0.02348 Eigenvalues --- 0.02750 0.02880 0.02978 0.03437 0.03614 Eigenvalues --- 0.03806 0.03823 0.04090 0.04234 0.04331 Eigenvalues --- 0.04675 0.04784 0.04898 0.04953 0.05216 Eigenvalues --- 0.05268 0.05473 0.05509 0.05888 0.05916 Eigenvalues --- 0.06603 0.06744 0.06970 0.07349 0.07495 Eigenvalues --- 0.07817 0.07824 0.07996 0.08218 0.08464 Eigenvalues --- 0.08923 0.09667 0.09923 0.10595 0.10983 Eigenvalues --- 0.11899 0.12765 0.14228 0.14563 0.14657 Eigenvalues --- 0.15387 0.15741 0.15871 0.15984 0.16000 Eigenvalues --- 0.16008 0.16102 0.16432 0.17459 0.18054 Eigenvalues --- 0.18391 0.18608 0.19708 0.20235 0.21045 Eigenvalues --- 0.21280 0.21957 0.21997 0.23051 0.25962 Eigenvalues --- 0.26108 0.27412 0.27501 0.28109 0.28221 Eigenvalues --- 0.28608 0.28642 0.29205 0.29824 0.29980 Eigenvalues --- 0.30237 0.30616 0.31149 0.31402 0.31549 Eigenvalues --- 0.31840 0.31946 0.32007 0.32185 0.32384 Eigenvalues --- 0.32568 0.32644 0.32726 0.32855 0.32910 Eigenvalues --- 0.33453 0.33922 0.34058 0.34059 0.34132 Eigenvalues --- 0.34283 0.34355 0.34841 0.35237 0.36464 Eigenvalues --- 0.37972 0.40350 0.65829 0.67579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.44193737D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80633 0.19367 Iteration 1 RMS(Cart)= 0.06684580 RMS(Int)= 0.00272661 Iteration 2 RMS(Cart)= 0.00333051 RMS(Int)= 0.00010726 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00010706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07198 -0.00106 -0.00089 -0.00100 -0.00189 2.07009 R2 2.07229 -0.00198 -0.00129 -0.00249 -0.00377 2.06851 R3 2.86844 0.00044 -0.00030 0.00208 0.00187 2.87030 R4 2.91442 0.00124 -0.00111 0.00554 0.00447 2.91889 R5 2.88020 0.00234 0.00055 0.00522 0.00586 2.88606 R6 2.70018 0.00236 0.00351 0.00109 0.00466 2.70485 R7 2.09024 -0.00307 -0.00261 -0.00272 -0.00533 2.08490 R8 2.06481 -0.00188 -0.00134 -0.00220 -0.00355 2.06126 R9 2.89687 0.00102 0.00024 0.00037 0.00061 2.89748 R10 3.45219 0.00171 -0.00025 0.00572 0.00547 3.45767 R11 2.06241 -0.00164 -0.00095 -0.00232 -0.00328 2.05913 R12 2.07054 -0.00032 -0.00069 0.00045 -0.00024 2.07030 R13 2.93187 -0.00113 -0.00132 -0.00239 -0.00376 2.92811 R14 2.07479 -0.00177 -0.00179 -0.00118 -0.00296 2.07183 R15 2.70687 0.00228 0.00118 0.00386 0.00508 2.71195 R16 2.90427 0.00018 0.00057 -0.00082 -0.00021 2.90406 R17 2.06846 -0.00182 -0.00184 -0.00129 -0.00313 2.06533 R18 3.77246 0.00086 0.00029 0.00423 0.00452 3.77698 R19 2.89190 0.00033 -0.00026 0.00026 -0.00004 2.89187 R20 2.07112 -0.00060 -0.00041 -0.00078 -0.00119 2.06993 R21 2.07214 -0.00141 -0.00157 -0.00071 -0.00228 2.06986 R22 2.88565 0.00059 0.00079 -0.00051 0.00021 2.88585 R23 2.06413 -0.00156 -0.00143 -0.00089 -0.00232 2.06181 R24 2.79309 -0.00201 -0.00263 -0.00288 -0.00562 2.78747 R25 2.71256 0.00172 0.00094 0.00145 0.00239 2.71495 R26 2.06885 -0.00086 -0.00108 0.00002 -0.00107 2.06779 R27 2.69667 0.00293 0.00303 0.00177 0.00483 2.70150 R28 2.88465 0.00069 0.00017 0.00091 0.00099 2.88564 R29 2.07585 -0.00170 -0.00197 -0.00037 -0.00235 2.07350 R30 2.67364 0.00396 0.00377 0.00122 0.00500 2.67865 R31 2.87173 0.00045 0.00106 -0.00106 0.00001 2.87173 R32 2.71676 -0.00002 0.00156 -0.00373 -0.00219 2.71457 R33 2.89145 -0.00206 -0.00218 -0.00139 -0.00357 2.88788 R34 2.07812 -0.00159 -0.00197 -0.00050 -0.00248 2.07565 R35 2.06210 -0.00006 -0.00023 0.00030 0.00007 2.06216 R36 2.47463 -0.00033 -0.00002 -0.00034 -0.00036 2.47427 R37 2.45348 0.00123 0.00030 0.00102 0.00132 2.45480 R38 2.04656 -0.00042 -0.00031 -0.00034 -0.00064 2.04592 R39 3.64102 0.00127 0.00109 0.00401 0.00509 3.64612 R40 2.06409 0.00009 -0.00001 0.00020 0.00019 2.06428 R41 2.06519 0.00055 0.00036 0.00076 0.00113 2.06632 R42 2.06678 -0.00084 -0.00071 -0.00073 -0.00143 2.06534 A1 1.89124 0.00008 -0.00106 -0.00075 -0.00180 1.88944 A2 1.91878 -0.00005 0.00148 -0.00268 -0.00118 1.91760 A3 1.90328 -0.00070 -0.00118 -0.00401 -0.00522 1.89807 A4 1.91187 -0.00014 -0.00067 0.00099 0.00028 1.91214 A5 1.92276 -0.00020 -0.00145 0.00159 0.00016 1.92292 A6 1.91575 0.00099 0.00280 0.00474 0.00757 1.92332 A7 2.10415 0.00256 0.00099 0.00500 0.00604 2.11020 A8 1.90029 0.00037 -0.00216 0.00418 0.00210 1.90239 A9 1.88895 -0.00187 -0.00159 -0.00567 -0.00727 1.88168 A10 1.82526 -0.00211 -0.00081 -0.00513 -0.00602 1.81923 A11 1.82324 0.00060 0.00272 0.00209 0.00479 1.82804 A12 1.91609 0.00041 0.00113 -0.00084 0.00031 1.91639 A13 1.98123 -0.00095 -0.00423 0.00234 -0.00190 1.97933 A14 1.75815 0.00049 0.00153 -0.00309 -0.00162 1.75653 A15 1.95920 0.00106 0.00293 0.00240 0.00545 1.96465 A16 1.99836 -0.00017 -0.00390 0.00126 -0.00258 1.99579 A17 1.83933 0.00010 0.00085 0.00002 0.00081 1.84014 A18 1.93129 -0.00050 0.00291 -0.00298 -0.00003 1.93126 A19 1.97783 -0.00041 -0.00359 0.00709 0.00360 1.98143 A20 1.89182 0.00046 0.00429 -0.00148 0.00284 1.89466 A21 1.79579 0.00092 0.00297 -0.00412 -0.00134 1.79444 A22 1.88575 -0.00015 -0.00251 0.00026 -0.00232 1.88343 A23 1.96414 -0.00037 -0.00129 0.00239 0.00110 1.96524 A24 1.94756 -0.00041 0.00050 -0.00447 -0.00377 1.94378 A25 1.91408 -0.00007 0.00234 -0.00154 0.00080 1.91487 A26 1.85751 -0.00092 -0.00071 -0.00524 -0.00613 1.85138 A27 2.03969 0.00184 0.00004 0.00482 0.00499 2.04468 A28 1.87893 0.00044 -0.00018 0.00073 0.00057 1.87950 A29 1.87782 -0.00076 -0.00117 0.00101 -0.00023 1.87759 A30 1.89012 -0.00059 -0.00037 -0.00004 -0.00029 1.88983 A31 1.90412 0.00136 0.00071 0.00829 0.00878 1.91290 A32 1.89517 -0.00052 0.00024 -0.00312 -0.00288 1.89228 A33 1.86520 0.00058 0.00243 0.00066 0.00311 1.86832 A34 2.06049 0.00062 -0.00333 0.00564 0.00227 2.06276 A35 1.79802 0.00013 -0.00003 0.00187 0.00185 1.79987 A36 1.91486 -0.00039 0.00073 -0.00652 -0.00579 1.90906 A37 1.91150 -0.00046 0.00040 0.00122 0.00163 1.91313 A38 1.93437 -0.00010 -0.00202 0.00529 0.00335 1.93772 A39 1.89003 -0.00127 -0.00006 -0.00646 -0.00641 1.88362 A40 1.97205 0.00188 0.00165 0.00422 0.00552 1.97756 A41 1.86128 0.00003 -0.00099 -0.00314 -0.00418 1.85710 A42 1.92898 -0.00071 0.00058 0.00127 0.00189 1.93087 A43 1.87222 0.00004 0.00076 -0.00210 -0.00121 1.87101 A44 2.00828 0.00075 0.00202 -0.00133 0.00064 2.00892 A45 2.13495 -0.00028 -0.00062 0.00489 0.00426 2.13922 A46 2.01341 -0.00132 -0.00086 -0.00639 -0.00721 2.00620 A47 2.06890 -0.00048 -0.00189 0.00016 -0.00174 2.06715 A48 1.98490 -0.00006 -0.00064 -0.00031 -0.00095 1.98396 A49 2.03095 0.00072 -0.00019 0.00270 0.00260 2.03355 A50 2.20559 -0.00151 -0.00429 0.00446 -0.00004 2.20556 A51 1.98292 -0.00060 -0.00099 -0.00011 -0.00110 1.98182 A52 1.95184 0.00067 0.00347 -0.00332 0.00020 1.95203 A53 2.07849 -0.00005 0.00026 -0.00454 -0.00425 2.07424 A54 1.86561 -0.00017 0.00136 -0.00135 0.00003 1.86563 A55 1.88987 -0.00002 -0.00081 0.00591 0.00500 1.89487 A56 1.92478 0.00079 0.00125 0.00054 0.00186 1.92664 A57 1.95754 -0.00065 -0.00171 -0.00685 -0.00852 1.94902 A58 1.87921 0.00033 0.00135 0.00198 0.00332 1.88253 A59 1.94539 -0.00025 -0.00131 -0.00031 -0.00161 1.94377 A60 1.88525 0.00202 0.00084 0.00472 0.00529 1.89054 A61 2.00425 -0.00021 -0.00047 -0.00175 -0.00216 2.00208 A62 1.85526 -0.00046 0.00199 -0.00029 0.00175 1.85702 A63 2.04145 -0.00240 -0.00404 -0.01119 -0.01511 2.02634 A64 1.79564 -0.00018 -0.00148 0.00395 0.00252 1.79816 A65 1.86096 0.00134 0.00368 0.00616 0.00982 1.87078 A66 2.09229 -0.00123 -0.00173 -0.00529 -0.00695 2.08535 A67 2.02781 -0.00061 0.00107 -0.00504 -0.00399 2.02382 A68 2.17907 0.00049 -0.00114 0.00351 0.00234 2.18142 A69 2.07583 0.00012 0.00002 0.00119 0.00118 2.07701 A70 2.19660 -0.00105 -0.00205 -0.00188 -0.00318 2.19342 A71 2.12359 0.00121 0.00066 0.00312 0.00453 2.12813 A72 1.96185 -0.00005 0.00053 -0.00227 -0.00099 1.96086 A73 1.91881 0.00038 0.00064 0.00069 0.00132 1.92013 A74 1.97824 -0.00044 -0.00116 -0.00031 -0.00147 1.97677 A75 1.89555 -0.00009 0.00071 -0.00196 -0.00125 1.89430 A76 1.88963 0.00000 -0.00018 0.00024 0.00006 1.88970 A77 1.90406 -0.00010 0.00041 -0.00086 -0.00045 1.90361 A78 1.87609 0.00025 -0.00040 0.00220 0.00181 1.87790 A79 3.14293 0.00041 -0.00110 -0.00094 -0.00210 3.14083 A80 3.16955 0.00013 0.00004 -0.00803 -0.00789 3.16166 D1 -1.00941 -0.00068 0.00499 -0.01812 -0.01310 -1.02252 D2 -3.11638 -0.00002 0.00729 -0.01849 -0.01118 -3.12756 D3 1.08480 0.00036 0.00805 -0.01659 -0.00855 1.07625 D4 1.06695 -0.00070 0.00418 -0.02005 -0.01585 1.05110 D5 -1.04002 -0.00003 0.00647 -0.02042 -0.01393 -1.05395 D6 -3.12203 0.00034 0.00723 -0.01853 -0.01130 -3.13333 D7 -3.10298 -0.00041 0.00372 -0.01447 -0.01066 -3.11364 D8 1.07324 0.00026 0.00602 -0.01484 -0.00874 1.06450 D9 -1.00876 0.00063 0.00678 -0.01294 -0.00611 -1.01488 D10 -3.02478 0.00015 -0.00475 -0.01921 -0.02395 -3.04872 D11 -0.91244 -0.00073 -0.00646 -0.02485 -0.03131 -0.94375 D12 1.22038 -0.00056 -0.00782 -0.02109 -0.02890 1.19148 D13 1.18489 0.00059 -0.00191 -0.01681 -0.01869 1.16620 D14 -2.98596 -0.00029 -0.00362 -0.02244 -0.02605 -3.01201 D15 -0.85314 -0.00012 -0.00498 -0.01868 -0.02364 -0.87678 D16 -0.92180 0.00026 -0.00194 -0.02208 -0.02402 -0.94582 D17 1.19053 -0.00062 -0.00365 -0.02772 -0.03138 1.15915 D18 -2.95983 -0.00045 -0.00501 -0.02396 -0.02897 -2.98880 D19 1.28967 0.00023 0.01345 -0.01146 0.00200 1.29168 D20 -2.84899 -0.00014 0.00766 -0.01075 -0.00308 -2.85207 D21 -0.79401 0.00001 0.01327 -0.01492 -0.00168 -0.79569 D22 -2.85011 0.00067 0.01051 -0.00683 0.00375 -2.84636 D23 -0.70558 0.00030 0.00472 -0.00611 -0.00133 -0.70692 D24 1.34939 0.00044 0.01033 -0.01028 0.00007 1.34946 D25 -0.83673 0.00051 0.01256 -0.00901 0.00358 -0.83315 D26 1.30779 0.00013 0.00677 -0.00829 -0.00151 1.30629 D27 -2.92042 0.00028 0.01238 -0.01246 -0.00011 -2.92052 D28 2.82582 0.00176 0.00049 -0.01901 -0.01854 2.80727 D29 0.55510 -0.00022 0.00114 -0.02436 -0.02327 0.53183 D30 -1.39237 -0.00004 -0.00206 -0.02389 -0.02593 -1.41830 D31 2.71106 0.00095 -0.00838 0.03814 0.02979 2.74085 D32 -1.47906 0.00082 -0.01090 0.04193 0.03113 -1.44794 D33 0.58539 0.00102 -0.00679 0.03411 0.02739 0.61278 D34 -1.43957 0.00004 -0.01443 0.03959 0.02513 -1.41444 D35 0.65349 -0.00009 -0.01695 0.04338 0.02646 0.67995 D36 2.71794 0.00010 -0.01283 0.03556 0.02272 2.74067 D37 0.63573 -0.00032 -0.01391 0.03830 0.02440 0.66013 D38 2.72879 -0.00045 -0.01644 0.04209 0.02573 2.75453 D39 -1.48994 -0.00025 -0.01232 0.03427 0.02200 -1.46795 D40 1.74479 -0.00050 0.00895 -0.05088 -0.04189 1.70290 D41 -0.28290 -0.00048 0.00836 -0.04811 -0.03964 -0.32254 D42 -2.39615 -0.00020 0.00936 -0.04717 -0.03777 -2.43392 D43 -0.39013 -0.00039 0.01210 -0.05809 -0.04598 -0.43611 D44 -2.41782 -0.00037 0.01151 -0.05533 -0.04372 -2.46154 D45 1.75211 -0.00009 0.01251 -0.05439 -0.04185 1.71026 D46 -2.51348 0.00037 0.01591 -0.05688 -0.04101 -2.55449 D47 1.74201 0.00039 0.01532 -0.05412 -0.03875 1.70326 D48 -0.37124 0.00066 0.01631 -0.05318 -0.03689 -0.40813 D49 -0.16546 -0.00001 -0.00619 0.04422 0.03803 -0.12743 D50 -2.21660 0.00032 -0.00847 0.04833 0.03996 -2.17664 D51 2.04099 0.00129 -0.00681 0.04678 0.04008 2.08107 D52 -2.95085 -0.00065 0.00220 -0.00681 -0.00464 -2.95549 D53 -1.02215 -0.00046 0.00344 -0.00576 -0.00236 -1.02451 D54 1.13976 -0.00014 0.00360 0.00052 0.00414 1.14390 D55 -0.78998 -0.00005 0.00439 -0.00455 -0.00015 -0.79013 D56 1.13872 0.00015 0.00563 -0.00350 0.00214 1.14085 D57 -2.98256 0.00046 0.00579 0.00278 0.00864 -2.97392 D58 1.23634 -0.00023 0.00339 -0.00319 0.00024 1.23658 D59 -3.11815 -0.00003 0.00463 -0.00214 0.00253 -3.11562 D60 -0.95624 0.00028 0.00479 0.00415 0.00903 -0.94721 D61 -0.91114 -0.00117 -0.00118 -0.02714 -0.02834 -0.93948 D62 -2.94705 -0.00040 0.00117 -0.02249 -0.02138 -2.96843 D63 1.26481 -0.00076 -0.00076 -0.01815 -0.01896 1.24585 D64 -3.09407 -0.00060 0.00051 -0.02148 -0.02095 -3.11503 D65 1.15320 0.00017 0.00286 -0.01683 -0.01399 1.13921 D66 -0.91813 -0.00019 0.00093 -0.01249 -0.01157 -0.92970 D67 1.22752 -0.00030 -0.00007 -0.02089 -0.02093 1.20659 D68 -0.80839 0.00046 0.00229 -0.01624 -0.01397 -0.82236 D69 -2.87972 0.00011 0.00036 -0.01190 -0.01155 -2.89127 D70 0.47972 -0.00023 -0.02249 0.08904 0.06653 0.54625 D71 -2.25940 -0.00010 -0.02075 0.07907 0.05835 -2.20105 D72 2.84467 -0.00098 -0.02216 0.07967 0.05755 2.90221 D73 2.65860 0.00051 -0.02346 0.10019 0.07666 2.73526 D74 -0.08053 0.00063 -0.02173 0.09022 0.06848 -0.01204 D75 -1.25964 -0.00024 -0.02314 0.09082 0.06768 -1.19197 D76 -1.60193 0.00020 -0.02391 0.09592 0.07200 -1.52993 D77 1.94214 0.00032 -0.02218 0.08595 0.06382 2.00595 D78 0.76302 -0.00055 -0.02359 0.08655 0.06301 0.82603 D79 0.01750 0.00000 -0.00103 0.00887 0.00773 0.02523 D80 2.66524 -0.00004 -0.00240 0.01729 0.01467 2.67991 D81 -2.70834 -0.00014 -0.00013 -0.00116 -0.00128 -2.70963 D82 -0.06061 -0.00018 -0.00149 0.00726 0.00566 -0.05495 D83 -1.64688 0.00032 0.01516 -0.07881 -0.06364 -1.71052 D84 0.66619 -0.00136 0.00989 -0.09164 -0.08174 0.58446 D85 2.71926 -0.00013 0.01557 -0.08519 -0.06959 2.64967 D86 1.01949 0.00033 0.01305 -0.06939 -0.05639 0.96310 D87 -2.95062 -0.00135 0.00778 -0.08222 -0.07449 -3.02511 D88 -0.89755 -0.00012 0.01346 -0.07577 -0.06234 -0.95989 D89 -2.89389 0.00011 0.01602 -0.07880 -0.06277 -2.95665 D90 -0.58081 -0.00157 0.01075 -0.09162 -0.08086 -0.66167 D91 1.47226 -0.00034 0.01643 -0.08517 -0.06871 1.40354 D92 -2.30209 0.00097 -0.00142 0.02817 0.02681 -2.27528 D93 -0.24772 0.00036 -0.00125 0.02624 0.02499 -0.22273 D94 1.86092 0.00016 -0.00162 0.02377 0.02219 1.88312 D95 1.28433 -0.00056 0.02902 -0.14709 -0.11797 1.16636 D96 -1.82370 -0.00048 0.03043 -0.13484 -0.10444 -1.92814 D97 -0.74523 -0.00097 0.02592 -0.14690 -0.12091 -0.86613 D98 2.42994 -0.00089 0.02732 -0.13465 -0.10738 2.32255 D99 -2.89910 -0.00023 0.02798 -0.13948 -0.11148 -3.01058 D100 0.27606 -0.00014 0.02938 -0.12724 -0.09796 0.17810 D101 1.55666 -0.00029 0.00402 0.00804 0.01198 1.56863 D102 -0.73632 0.00018 0.00739 0.01585 0.02317 -0.71315 D103 -2.76905 -0.00012 0.00590 0.01127 0.01710 -2.75195 D104 3.07569 -0.00007 -0.00644 0.02113 0.01474 3.09043 D105 -1.09014 -0.00010 -0.00701 0.02173 0.01478 -1.07536 D106 0.99359 -0.00012 -0.00775 0.02296 0.01527 1.00886 D107 -0.97068 0.00036 -0.00958 0.01536 0.00573 -0.96495 D108 1.14668 0.00033 -0.01014 0.01596 0.00576 1.15244 D109 -3.05278 0.00031 -0.01089 0.01719 0.00625 -3.04653 D110 1.02586 -0.00028 -0.01118 0.01833 0.00714 1.03300 D111 -3.13997 -0.00031 -0.01175 0.01893 0.00717 -3.13280 D112 -1.05624 -0.00033 -0.01249 0.02016 0.00766 -1.04858 D113 -1.61054 0.00060 0.01136 -0.08031 -0.06905 -1.67960 D114 1.59527 -0.00162 -0.02339 -0.06049 -0.08396 1.51131 D115 1.55042 0.00073 0.01263 -0.06441 -0.05169 1.49872 D116 -1.52695 -0.00150 -0.02212 -0.04458 -0.06660 -1.59355 Item Value Threshold Converged? Maximum Force 0.003959 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.507442 0.001800 NO RMS Displacement 0.067082 0.001200 NO Predicted change in Energy=-7.867143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016845 0.984704 -0.353543 2 1 0 -1.675187 1.372128 0.431622 3 1 0 -1.103597 1.638369 -1.227251 4 6 0 0.421181 0.977656 0.135417 5 6 0 1.100418 2.266697 0.593093 6 1 0 0.755970 2.615647 1.567451 7 6 0 2.572343 1.838662 0.559006 8 1 0 3.266007 2.673508 0.463127 9 1 0 2.804336 1.313252 1.491941 10 6 0 2.623246 0.879520 -0.656878 11 1 0 2.983624 1.420438 -1.539799 12 8 0 1.266435 0.486474 -0.910063 13 6 0 3.474336 -0.391826 -0.512074 14 1 0 3.566328 -0.859690 -1.495499 15 35 0 5.342400 0.195993 -0.112605 16 6 0 3.036442 -1.442200 0.511064 17 1 0 2.909666 -0.995509 1.503138 18 1 0 3.841952 -2.178570 0.604024 19 6 0 1.777000 -2.200357 0.097394 20 1 0 1.647766 -2.331234 -0.978055 21 6 0 0.587900 -2.297698 0.964796 22 1 0 0.638907 -1.773954 1.924183 23 8 0 1.506723 -3.387825 0.859597 24 6 0 -1.464519 -0.448923 -0.714255 25 1 0 -0.730697 -0.841706 -1.429225 26 6 0 -0.853848 -2.502438 0.505213 27 8 0 -1.503779 -1.221785 0.473343 28 6 0 -2.818813 -0.423092 -1.403148 29 1 0 -2.844263 0.043605 -2.389237 30 6 0 -3.934948 -0.866503 -0.881648 31 6 0 -5.042311 -1.325766 -0.381357 32 1 0 -5.458515 -2.308191 -0.565084 33 35 0 -6.176886 -0.247587 0.746924 34 1 0 0.477504 0.305446 1.008456 35 17 0 0.806991 3.660852 -0.554994 36 6 0 -1.009032 -3.366470 -0.745692 37 1 0 -2.067960 -3.505341 -0.975170 38 1 0 -0.520051 -2.942239 -1.626917 39 1 0 -0.554574 -4.341578 -0.552987 40 1 0 -1.369672 -3.021549 1.324298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095443 0.000000 3 H 1.094610 1.774672 0.000000 4 C 1.518898 2.153626 2.149036 0.000000 5 C 2.649986 2.920669 2.926795 1.527238 0.000000 6 H 3.081082 2.957528 3.496201 2.201322 1.090772 7 C 3.800561 4.274973 4.091867 2.355474 1.533278 8 H 4.675664 5.109793 4.798160 3.328114 2.207298 9 H 4.256193 4.603680 4.771965 2.762645 2.149494 10 C 3.654222 4.461392 3.845847 2.342317 2.409501 11 H 4.195333 5.058987 4.104943 3.093302 2.968476 12 O 2.402356 3.352259 2.654152 1.431343 2.335858 13 C 4.700072 5.524462 5.058720 3.408296 3.731572 14 H 5.070634 6.014008 5.302873 3.990949 4.496357 15 Br 6.412496 7.136246 6.698788 4.989078 4.772865 16 C 4.802764 5.488734 5.445326 3.582793 4.184595 17 H 4.773468 5.270173 5.522555 3.457831 3.839733 18 H 5.876321 6.563231 6.510073 4.677930 5.222694 19 C 4.260695 4.979151 4.978789 3.455351 4.545113 20 H 4.299490 5.171469 4.836305 3.700416 4.889690 21 C 3.884249 4.344360 4.812365 3.382840 4.608095 22 H 3.942049 4.180981 4.961029 3.289141 4.279212 23 O 5.192217 5.741504 6.035837 4.556343 5.675361 24 C 1.544608 2.161861 2.179499 2.512556 3.957607 25 H 2.138866 3.042347 2.516072 2.661768 4.135810 26 C 3.595023 3.961348 4.495563 3.724715 5.154758 27 O 2.406125 2.599905 3.351513 2.942312 4.354961 28 C 2.516078 2.810173 2.687475 3.850563 5.155609 29 H 2.892953 3.330009 2.631235 4.231957 5.421894 30 C 3.495882 3.441317 3.796100 4.838513 6.111195 31 C 4.641489 4.390568 5.001510 5.951685 7.182510 32 H 5.533203 5.371381 5.914313 6.771876 8.080258 33 Br 5.418080 4.794599 5.761289 6.738668 7.700937 34 H 2.132958 2.470754 3.045480 1.103283 2.099298 35 Cl 3.244800 3.517510 2.862292 2.797331 1.829719 36 C 4.368816 4.927894 5.028842 4.657606 6.162361 37 H 4.653146 5.091467 5.239398 5.246569 6.768640 38 H 4.158024 4.917894 4.634892 4.399694 5.889599 39 H 5.350023 5.905223 6.042832 5.451628 6.908096 40 H 4.357717 4.493841 5.319401 4.540289 5.882308 6 7 8 9 10 6 H 0.000000 7 C 2.218080 0.000000 8 H 2.742839 1.089647 0.000000 9 H 2.428526 1.095556 1.766889 0.000000 10 C 3.383562 1.549490 2.210418 2.199622 0.000000 11 H 4.005741 2.179230 2.379420 3.038927 1.096364 12 O 3.306361 2.385786 3.266047 2.969566 1.435104 13 C 4.556186 2.633606 3.223460 2.715192 1.536764 14 H 5.418278 3.534134 4.050913 3.771883 2.148847 15 Br 5.450931 3.289777 3.283436 3.203841 2.856088 16 C 4.773115 3.313871 4.122385 2.934026 2.631578 17 H 4.205114 3.006276 3.830181 2.311189 2.874619 18 H 5.782386 4.213323 4.888172 3.749382 3.525200 19 C 5.137845 4.142382 5.109350 3.917349 3.281874 20 H 5.634406 4.539321 5.453729 4.552012 3.371002 21 C 4.953019 4.605666 5.668935 4.269594 4.106966 22 H 4.405628 4.318898 5.368078 3.795624 4.200048 23 O 6.091499 5.342478 6.323925 4.917701 4.664392 24 C 4.419088 4.811497 5.789100 5.118172 4.298590 25 H 4.810773 4.695478 5.649015 5.066904 3.848126 26 C 5.469429 5.530536 6.615542 5.377307 4.987813 27 O 4.585784 5.097886 6.158268 5.101353 4.767097 28 C 5.553149 6.166859 7.077920 6.558676 5.645327 29 H 5.935693 6.422927 7.237940 6.970095 5.795988 30 C 6.334680 7.192930 8.135961 7.470154 6.790363 31 C 7.276857 8.299449 9.259347 8.487846 7.981225 32 H 8.210463 9.107944 10.099100 9.253156 8.688197 33 Br 7.545586 8.996486 9.888456 9.146235 8.982391 34 H 2.393125 2.634598 3.698764 2.581391 2.776167 35 Cl 2.366396 2.770893 2.838694 3.700076 3.323398 36 C 6.652186 6.451503 7.497902 6.438057 5.588359 37 H 7.204582 7.241856 8.288431 7.283182 6.429287 38 H 6.536230 6.099031 7.087957 6.236026 5.042532 39 H 7.390315 7.014949 8.052376 6.887750 6.113035 40 H 6.029548 6.304507 7.393565 6.020045 5.923410 11 12 13 14 15 11 H 0.000000 12 O 2.053678 0.000000 13 C 2.140401 2.409281 0.000000 14 H 2.353825 2.728443 1.092924 0.000000 15 Br 3.016616 4.163389 1.998692 2.486221 0.000000 16 C 3.521864 2.978643 1.530310 2.155550 2.896564 17 H 3.886094 3.274144 2.178156 3.072698 3.154123 18 H 4.276162 4.003525 2.138521 2.494676 2.898871 19 C 4.152890 2.914568 2.554052 2.745249 4.301008 20 H 4.021830 2.844207 2.704588 2.472665 4.559188 21 C 5.083013 3.424488 3.760985 4.122130 5.475815 22 H 5.263175 3.679168 3.985635 4.593463 5.491088 23 O 5.572946 4.266102 3.837836 4.022426 5.338665 24 C 4.895100 2.893340 4.943321 5.107690 6.863821 25 H 4.350368 2.454002 4.327339 4.297574 6.300223 26 C 5.856383 3.928384 4.921659 5.122443 6.786509 27 O 5.583087 3.536388 5.142130 5.451003 7.015952 28 C 6.089791 4.214225 6.355998 6.400717 8.285780 29 H 6.048262 4.391119 6.605909 6.535319 8.498689 30 C 7.316413 5.374545 7.433666 7.526354 9.369605 31 C 8.561498 6.585136 8.568699 8.692940 10.499057 32 H 9.280218 7.290686 9.136251 9.187579 11.096640 33 Br 9.587823 7.660775 9.734062 10.016654 11.559823 34 H 3.743988 2.082281 3.432084 4.143448 4.993592 35 Cl 3.275214 3.227049 4.851884 5.379015 5.724587 36 C 6.283820 4.477716 5.385506 5.270681 7.309762 37 H 7.078178 5.201636 6.373812 6.246232 8.328104 38 H 5.596094 3.932109 4.868532 4.588330 6.819821 39 H 6.833262 5.172394 5.642192 5.476651 7.453710 40 H 6.847297 4.924190 5.809657 6.081857 7.580842 16 17 18 19 20 16 C 0.000000 17 H 1.095360 0.000000 18 H 1.095321 1.754194 0.000000 19 C 1.527127 2.170416 2.126305 0.000000 20 H 2.221774 3.087535 2.709379 1.091065 0.000000 21 C 2.633079 2.715898 3.276156 1.475066 2.213394 22 H 2.802702 2.437130 3.487984 2.194136 3.122715 23 O 2.499394 2.847028 2.642141 1.436692 2.124439 24 C 4.769345 4.934479 5.734821 3.772763 3.646779 25 H 4.279796 4.677034 5.179810 3.234972 2.842417 26 C 4.032182 4.175012 4.707992 2.679352 2.913325 27 O 4.545724 4.537639 5.432251 3.444191 3.642755 28 C 6.243941 6.449002 7.174694 5.150902 4.875658 29 H 6.723248 7.024104 7.655269 5.707431 5.273482 30 C 7.132416 7.249316 8.025516 5.946767 5.772471 31 C 8.128728 8.178895 8.979331 6.891815 6.791476 32 H 8.606528 8.719353 9.374556 7.266579 7.118307 33 Br 9.293446 9.148589 10.204226 8.215808 8.279029 34 H 3.138444 2.802250 4.201596 2.966103 3.502545 35 Cl 5.669928 5.508071 6.682303 5.976646 6.065557 36 C 4.652753 5.102439 5.173479 3.135696 2.860818 37 H 5.702663 6.100658 6.259491 4.199654 3.896813 38 H 4.412451 5.034874 4.958564 2.966493 2.343881 39 H 4.736454 5.236868 5.034553 3.231728 3.012054 40 H 4.750740 4.738096 5.328267 3.475801 3.857758 21 22 23 24 25 21 C 0.000000 22 H 1.094227 0.000000 23 O 1.429573 2.119205 0.000000 24 C 3.232585 3.625116 4.465695 0.000000 25 H 3.096765 3.740355 4.089924 1.097249 0.000000 26 C 1.527014 2.184601 2.545936 2.465146 2.552499 27 O 2.402964 2.645927 3.728813 1.417478 2.088512 28 C 4.552692 4.985157 5.711385 1.519655 2.129823 29 H 5.339568 5.834517 6.423450 2.225274 2.484464 30 C 5.090563 5.442086 6.245060 2.511058 3.250797 31 C 5.869929 6.147571 6.977242 3.698685 4.463447 32 H 6.236969 6.607602 7.190957 4.408075 5.024896 33 Br 7.071970 7.083133 8.301304 4.937812 5.894878 34 H 2.605850 2.277831 3.836887 2.703379 2.952625 35 Cl 6.153218 5.975927 7.223195 4.698444 4.837540 36 C 2.572593 3.518529 2.984365 2.953055 2.630422 37 H 3.503636 4.327942 4.019768 3.126325 3.014862 38 H 2.891361 3.913871 3.238689 2.818083 2.120304 39 H 2.790405 3.762109 2.674693 4.000846 3.612190 40 H 2.117850 2.439414 2.936623 3.283763 3.569579 26 27 28 29 30 26 C 0.000000 27 O 1.436489 0.000000 28 C 3.438984 2.426611 0.000000 29 H 4.338425 3.404772 1.091250 0.000000 30 C 3.754044 2.805852 1.309325 2.071405 0.000000 31 C 4.440021 3.641776 2.608222 3.276916 1.299025 32 H 4.731408 4.230667 3.350220 3.961412 2.121304 33 Br 5.785976 4.781406 3.991274 4.585485 2.839294 34 H 3.148010 2.558175 4.148771 4.758888 4.941224 35 Cl 6.470593 5.498843 5.526700 5.457159 6.564270 36 C 1.528200 2.516047 3.517247 4.206890 3.850883 37 H 2.161346 2.762448 3.201126 3.898365 3.233861 38 H 2.202458 2.887693 3.417672 3.859839 4.065172 39 H 2.142845 3.418691 4.604789 5.276771 4.859124 40 H 1.098385 1.995310 4.036205 5.035865 4.011366 31 32 33 34 35 31 C 0.000000 32 H 1.082654 0.000000 33 Br 1.929443 2.546274 0.000000 34 H 5.921215 6.674087 6.682451 0.000000 35 Cl 7.688358 8.653678 8.108355 3.716408 0.000000 36 C 4.534815 4.577168 6.217881 4.332412 7.260686 37 H 3.734960 3.619005 5.519225 4.993622 7.732802 38 H 4.961375 5.090965 6.700452 4.299739 6.819888 39 H 5.409654 5.308807 7.075374 5.009802 8.117435 40 H 4.390127 4.560404 5.580102 3.818469 7.274894 36 37 38 39 40 36 C 0.000000 37 H 1.092371 0.000000 38 H 1.093449 1.771406 0.000000 39 H 1.092933 1.779850 1.764275 0.000000 40 H 2.129293 2.451370 3.072103 2.435377 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876581 -1.266717 0.296129 2 1 0 -1.522469 -1.660918 -0.495977 3 1 0 -0.866646 -1.986694 1.120570 4 6 0 0.534800 -1.080567 -0.233402 5 6 0 1.319424 -2.258923 -0.806376 6 1 0 0.974955 -2.569928 -1.793493 7 6 0 2.742698 -1.689069 -0.784011 8 1 0 3.517729 -2.454903 -0.771616 9 1 0 2.887557 -1.077570 -1.681412 10 6 0 2.744500 -0.819244 0.498299 11 1 0 3.188434 -1.383181 1.327101 12 8 0 1.366054 -0.583316 0.820401 13 6 0 3.461274 0.538091 0.423999 14 1 0 3.543379 0.941152 1.436562 15 35 0 5.361806 0.170593 -0.073687 16 6 0 2.885255 1.609879 -0.504075 17 1 0 2.766167 1.224962 -1.522638 18 1 0 3.610920 2.428030 -0.565447 19 6 0 1.573882 2.206396 0.002467 20 1 0 1.472322 2.246273 1.088063 21 6 0 0.349709 2.245966 -0.819514 22 1 0 0.416171 1.800060 -1.816551 23 8 0 1.160806 3.412339 -0.660219 24 6 0 -1.448633 0.085278 0.776419 25 1 0 -0.730799 0.497390 1.496720 26 6 0 -1.087167 2.271722 -0.303280 27 8 0 -1.607149 0.933403 -0.348215 28 6 0 -2.767512 -0.125445 1.501337 29 1 0 -2.710735 -0.661786 2.449989 30 6 0 -3.940167 0.240089 1.047906 31 6 0 -5.104863 0.620713 0.616543 32 1 0 -5.608046 1.540777 0.885669 33 35 0 -6.169525 -0.482128 -0.555202 34 1 0 0.492813 -0.345284 -1.054882 35 17 0 1.206359 -3.754121 0.242181 36 6 0 -1.279728 3.023997 1.012927 37 1 0 -2.337948 3.039240 1.283503 38 1 0 -0.719367 2.588869 1.844967 39 1 0 -0.930222 4.051030 0.880450 40 1 0 -1.681203 2.793864 -1.065474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3486627 0.0736990 0.0636090 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2766.1800094897 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.40D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.008467 -0.000318 -0.006201 Ang= -1.20 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22712910 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0063 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 0.000630622 -0.000203336 -0.000624919 2 1 0.000118710 -0.000015231 -0.000232351 3 1 -0.000125525 -0.000469258 0.000361460 4 6 -0.001484044 0.000369148 0.003422032 5 6 0.000592181 0.001025661 -0.000472802 6 1 0.000444826 -0.000654478 -0.000272229 7 6 -0.001062662 -0.000650851 -0.001199031 8 1 -0.000268872 -0.000272788 0.000265559 9 1 0.000330488 0.000069895 -0.000134131 10 6 0.002140990 0.001502614 0.000907973 11 1 -0.000271221 -0.000313590 0.000540612 12 8 0.000008160 -0.001702400 -0.001308935 13 6 0.000331851 0.000099595 -0.000913771 14 1 0.000068008 0.000293846 0.000609498 15 35 -0.000221780 -0.000210898 0.000026269 16 6 -0.001105722 -0.000080516 -0.000281372 17 1 0.000256867 -0.000539553 0.000077825 18 1 -0.000152923 0.000445908 -0.000275873 19 6 -0.000748083 0.001077614 -0.000370999 20 1 -0.000008586 -0.000246649 0.000811206 21 6 0.000113902 0.003169575 0.000546701 22 1 0.000061291 -0.000394957 -0.000447148 23 8 0.000948905 -0.003197186 0.000593097 24 6 0.001028815 0.001487488 -0.004443087 25 1 -0.000396099 0.000001823 0.001198233 26 6 0.001148324 -0.002617262 -0.000239138 27 8 -0.001768479 -0.000912868 0.001184799 28 6 -0.000417715 0.000711758 0.001411582 29 1 0.000059507 0.001231529 0.000607617 30 6 0.000783574 -0.000877967 -0.000029926 31 6 -0.001496926 0.000836351 -0.001593888 32 1 0.001249160 -0.000645270 0.001438090 33 35 -0.000252532 0.000106738 -0.000181277 34 1 -0.000740297 0.000703037 -0.001384156 35 17 -0.000146907 0.000269703 0.000106593 36 6 0.000009983 0.000333562 0.000875683 37 1 0.000065285 -0.000223858 -0.000014449 38 1 -0.000083524 -0.000083363 0.000182932 39 1 -0.000136731 0.000052832 -0.000275092 40 1 0.000497178 0.000523600 -0.000473190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004443087 RMS 0.001002650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002831442 RMS 0.000499717 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -8.72D-04 DEPred=-7.87D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 1.2000D+00 1.4044D+00 Trust test= 1.11D+00 RLast= 4.68D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00125 0.00383 0.00398 0.00432 0.00460 Eigenvalues --- 0.00527 0.00550 0.00599 0.00809 0.01250 Eigenvalues --- 0.01749 0.02011 0.02208 0.02270 0.02390 Eigenvalues --- 0.02758 0.02886 0.02984 0.03416 0.03635 Eigenvalues --- 0.03738 0.03794 0.04019 0.04204 0.04270 Eigenvalues --- 0.04544 0.04769 0.04832 0.04977 0.05148 Eigenvalues --- 0.05259 0.05433 0.05495 0.05874 0.05917 Eigenvalues --- 0.06598 0.06719 0.06952 0.07369 0.07550 Eigenvalues --- 0.07846 0.07881 0.07985 0.08184 0.08520 Eigenvalues --- 0.08756 0.09717 0.09857 0.10645 0.11006 Eigenvalues --- 0.11897 0.12751 0.14248 0.14603 0.14695 Eigenvalues --- 0.15408 0.15529 0.15811 0.15975 0.15997 Eigenvalues --- 0.16006 0.16101 0.16429 0.17519 0.18069 Eigenvalues --- 0.18402 0.18463 0.19363 0.20230 0.21068 Eigenvalues --- 0.21139 0.21873 0.22006 0.23306 0.25764 Eigenvalues --- 0.26092 0.26725 0.27868 0.28054 0.28212 Eigenvalues --- 0.28462 0.28731 0.29151 0.29789 0.29983 Eigenvalues --- 0.30180 0.30671 0.30971 0.31406 0.31570 Eigenvalues --- 0.31784 0.31847 0.32007 0.32138 0.32361 Eigenvalues --- 0.32567 0.32582 0.32677 0.32781 0.32910 Eigenvalues --- 0.32945 0.33485 0.34042 0.34060 0.34090 Eigenvalues --- 0.34146 0.34355 0.34597 0.35216 0.36386 Eigenvalues --- 0.37578 0.40830 0.65825 0.67561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.66887642D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90255 -0.29563 0.39308 Iteration 1 RMS(Cart)= 0.10713476 RMS(Int)= 0.02323192 Iteration 2 RMS(Cart)= 0.02602147 RMS(Int)= 0.00405547 Iteration 3 RMS(Cart)= 0.00439435 RMS(Int)= 0.00065107 Iteration 4 RMS(Cart)= 0.00009201 RMS(Int)= 0.00064468 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00064468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07009 -0.00024 -0.00163 -0.00365 -0.00528 2.06481 R2 2.06851 -0.00056 -0.00224 -0.00742 -0.00967 2.05885 R3 2.87030 -0.00063 -0.00079 0.00166 0.00124 2.87154 R4 2.91889 -0.00047 -0.00268 0.00874 0.00622 2.92510 R5 2.88606 0.00031 0.00054 0.01024 0.01107 2.89713 R6 2.70485 0.00165 0.00667 0.00621 0.01313 2.71797 R7 2.08490 -0.00156 -0.00478 -0.01092 -0.01570 2.06921 R8 2.06126 -0.00059 -0.00238 -0.00730 -0.00968 2.05158 R9 2.89748 -0.00033 0.00044 -0.00065 -0.00014 2.89734 R10 3.45767 0.00016 -0.00103 0.01345 0.01241 3.47008 R11 2.05913 -0.00040 -0.00161 -0.00673 -0.00834 2.05079 R12 2.07030 -0.00008 -0.00138 -0.00035 -0.00173 2.06857 R13 2.92811 -0.00105 -0.00232 -0.00896 -0.01144 2.91668 R14 2.07183 -0.00068 -0.00334 -0.00578 -0.00912 2.06270 R15 2.71195 0.00113 0.00190 0.00897 0.01104 2.72299 R16 2.90406 -0.00012 0.00118 -0.00290 -0.00153 2.90254 R17 2.06533 -0.00067 -0.00343 -0.00641 -0.00984 2.05549 R18 3.77698 -0.00026 0.00015 0.00701 0.00716 3.78414 R19 2.89187 0.00039 -0.00051 0.00096 0.00029 2.89215 R20 2.06993 -0.00018 -0.00071 -0.00289 -0.00360 2.06633 R21 2.06986 -0.00044 -0.00297 -0.00439 -0.00735 2.06250 R22 2.88585 -0.00055 0.00159 -0.00201 -0.00077 2.88509 R23 2.06181 -0.00077 -0.00267 -0.00430 -0.00697 2.05484 R24 2.78747 -0.00147 -0.00478 -0.01335 -0.01864 2.76883 R25 2.71495 0.00174 0.00167 0.00439 0.00611 2.72106 R26 2.06779 -0.00058 -0.00209 -0.00197 -0.00407 2.06372 R27 2.70150 0.00186 0.00569 0.00765 0.01345 2.71495 R28 2.88564 0.00008 0.00025 0.00161 0.00149 2.88713 R29 2.07350 -0.00105 -0.00378 -0.00517 -0.00895 2.06455 R30 2.67865 0.00283 0.00716 0.00807 0.01528 2.69393 R31 2.87173 -0.00066 0.00216 -0.00306 -0.00090 2.87083 R32 2.71457 0.00198 0.00338 -0.00235 0.00088 2.71545 R33 2.88788 -0.00066 -0.00408 -0.00459 -0.00867 2.87921 R34 2.07565 -0.00083 -0.00376 -0.00547 -0.00924 2.06641 R35 2.06216 -0.00002 -0.00048 0.00024 -0.00024 2.06193 R36 2.47427 -0.00019 -0.00001 -0.00060 -0.00061 2.47366 R37 2.45480 0.00019 0.00048 0.00221 0.00269 2.45749 R38 2.04592 -0.00014 -0.00056 -0.00129 -0.00185 2.04407 R39 3.64612 0.00010 0.00171 0.00977 0.01148 3.65760 R40 2.06428 -0.00003 -0.00003 0.00000 -0.00003 2.06425 R41 2.06632 -0.00022 0.00063 0.00083 0.00146 2.06778 R42 2.06534 -0.00015 -0.00129 -0.00251 -0.00381 2.06154 A1 1.88944 -0.00007 -0.00197 -0.00090 -0.00286 1.88658 A2 1.91760 -0.00015 0.00311 -0.00479 -0.00166 1.91593 A3 1.89807 0.00033 -0.00188 -0.00812 -0.01022 1.88785 A4 1.91214 0.00045 -0.00138 0.00200 0.00046 1.91261 A5 1.92292 -0.00030 -0.00296 0.00057 -0.00239 1.92053 A6 1.92332 -0.00026 0.00495 0.01091 0.01614 1.93946 A7 2.11020 0.00055 0.00143 0.01204 0.01353 2.12372 A8 1.90239 -0.00004 -0.00459 0.00517 0.00094 1.90333 A9 1.88168 -0.00052 -0.00252 -0.01567 -0.01830 1.86338 A10 1.81923 -0.00025 -0.00106 -0.00856 -0.00989 1.80935 A11 1.82804 0.00030 0.00506 0.00553 0.01061 1.83865 A12 1.91639 -0.00004 0.00227 0.00148 0.00377 1.92016 A13 1.97933 -0.00026 -0.00841 0.00017 -0.00838 1.97095 A14 1.75653 -0.00002 0.00327 -0.00553 -0.00238 1.75415 A15 1.96465 0.00030 0.00541 0.00863 0.01428 1.97893 A16 1.99579 -0.00007 -0.00767 -0.00233 -0.00997 1.98582 A17 1.84014 0.00002 0.00165 0.00045 0.00206 1.84220 A18 1.93126 0.00004 0.00590 -0.00121 0.00471 1.93597 A19 1.98143 -0.00031 -0.00765 0.01115 0.00375 1.98518 A20 1.89466 -0.00003 0.00843 -0.00105 0.00747 1.90214 A21 1.79444 0.00074 0.00616 -0.00513 0.00061 1.79505 A22 1.88343 0.00001 -0.00487 -0.00117 -0.00620 1.87723 A23 1.96524 -0.00015 -0.00273 0.00588 0.00313 1.96838 A24 1.94378 -0.00024 0.00139 -0.01024 -0.00843 1.93536 A25 1.91487 -0.00005 0.00468 -0.00225 0.00242 1.91730 A26 1.85138 -0.00004 -0.00083 -0.01211 -0.01354 1.83784 A27 2.04468 0.00032 -0.00041 0.01137 0.01130 2.05599 A28 1.87950 0.00002 -0.00041 0.00438 0.00405 1.88355 A29 1.87759 -0.00004 -0.00236 0.00051 -0.00211 1.87548 A30 1.88983 -0.00022 -0.00073 -0.00224 -0.00253 1.88730 A31 1.91290 -0.00045 0.00059 0.01623 0.01594 1.92884 A32 1.89228 -0.00008 0.00077 -0.00542 -0.00467 1.88761 A33 1.86832 0.00017 0.00463 0.00297 0.00769 1.87601 A34 2.06276 0.00019 -0.00698 0.00944 0.00226 2.06502 A35 1.79987 0.00000 -0.00024 0.00240 0.00218 1.80204 A36 1.90906 0.00005 0.00205 -0.01129 -0.00931 1.89976 A37 1.91313 -0.00035 0.00065 0.00133 0.00208 1.91520 A38 1.93772 -0.00019 -0.00443 0.01132 0.00713 1.94486 A39 1.88362 -0.00060 0.00049 -0.01696 -0.01601 1.86762 A40 1.97756 0.00136 0.00281 0.01298 0.01434 1.99191 A41 1.85710 0.00012 -0.00161 -0.00728 -0.00908 1.84802 A42 1.93087 -0.00052 0.00099 0.00186 0.00306 1.93393 A43 1.87101 -0.00025 0.00167 -0.00449 -0.00228 1.86873 A44 2.00892 0.00034 0.00404 -0.00169 0.00216 2.01108 A45 2.13922 -0.00025 -0.00168 0.01097 0.00927 2.14849 A46 2.00620 -0.00043 -0.00103 -0.01403 -0.01495 1.99126 A47 2.06715 -0.00015 -0.00368 -0.00212 -0.00581 2.06135 A48 1.98396 -0.00022 -0.00121 -0.00210 -0.00328 1.98067 A49 2.03355 0.00045 -0.00065 0.00584 0.00558 2.03913 A50 2.20556 -0.00114 -0.00871 0.00569 -0.00380 2.20176 A51 1.98182 -0.00005 -0.00190 -0.00107 -0.00293 1.97890 A52 1.95203 0.00062 0.00703 -0.00339 0.00382 1.95585 A53 2.07424 -0.00068 0.00095 -0.01215 -0.01111 2.06313 A54 1.86563 -0.00025 0.00276 -0.00362 -0.00081 1.86482 A55 1.89487 0.00057 -0.00212 0.01327 0.01077 1.90564 A56 1.92664 -0.00044 0.00235 -0.00253 0.00004 1.92668 A57 1.94902 -0.00038 -0.00264 -0.01353 -0.01604 1.93298 A58 1.88253 0.00071 0.00242 0.00937 0.01170 1.89423 A59 1.94377 -0.00023 -0.00250 -0.00318 -0.00559 1.93818 A60 1.89054 -0.00021 0.00118 0.01129 0.01147 1.90201 A61 2.00208 0.00012 -0.00075 -0.00177 -0.00239 1.99970 A62 1.85702 0.00000 0.00386 -0.00360 0.00048 1.85750 A63 2.02634 0.00015 -0.00673 -0.02028 -0.02653 1.99981 A64 1.79816 0.00000 -0.00324 0.00664 0.00362 1.80178 A65 1.87078 -0.00008 0.00651 0.00974 0.01612 1.88690 A66 2.08535 0.00124 -0.00284 -0.00262 -0.00543 2.07992 A67 2.02382 -0.00037 0.00257 -0.00992 -0.00741 2.01642 A68 2.18142 0.00013 -0.00254 0.00758 0.00498 2.18640 A69 2.07701 0.00024 -0.00007 0.00315 0.00302 2.08003 A70 2.19342 -0.00039 -0.00386 -0.00323 -0.01241 2.18101 A71 2.12813 0.00034 0.00090 0.00981 0.00539 2.13352 A72 1.96086 0.00011 0.00117 -0.00093 -0.00515 1.95572 A73 1.92013 0.00017 0.00116 0.00162 0.00278 1.92291 A74 1.97677 -0.00010 -0.00221 -0.00144 -0.00365 1.97312 A75 1.89430 0.00035 0.00156 -0.00267 -0.00112 1.89318 A76 1.88970 -0.00002 -0.00037 0.00090 0.00053 1.89023 A77 1.90361 -0.00027 0.00087 -0.00238 -0.00149 1.90211 A78 1.87790 -0.00014 -0.00098 0.00394 0.00296 1.88086 A79 3.14083 0.00066 -0.00202 0.00928 0.00684 3.14767 A80 3.16166 0.00024 0.00085 -0.00958 -0.00904 3.15262 D1 -1.02252 -0.00023 0.01141 -0.03627 -0.02473 -1.04725 D2 -3.12756 -0.00026 0.01588 -0.03813 -0.02206 3.13356 D3 1.07625 0.00011 0.01716 -0.03381 -0.01669 1.05955 D4 1.05110 -0.00013 0.01003 -0.03905 -0.02896 1.02214 D5 -1.05395 -0.00016 0.01450 -0.04091 -0.02629 -1.08023 D6 -3.13333 0.00021 0.01578 -0.03659 -0.02092 3.12894 D7 -3.11364 -0.00038 0.00860 -0.03005 -0.02116 -3.13480 D8 1.06450 -0.00041 0.01307 -0.03191 -0.01849 1.04601 D9 -1.01488 -0.00004 0.01435 -0.02759 -0.01312 -1.02800 D10 -3.04872 0.00011 -0.00731 -0.04351 -0.05075 -3.09948 D11 -0.94375 -0.00017 -0.01006 -0.05437 -0.06441 -1.00816 D12 1.19148 -0.00036 -0.01306 -0.05126 -0.06427 1.12721 D13 1.16620 0.00017 -0.00206 -0.03786 -0.03984 1.12636 D14 -3.01201 -0.00012 -0.00481 -0.04872 -0.05349 -3.06550 D15 -0.87678 -0.00030 -0.00781 -0.04561 -0.05335 -0.93013 D16 -0.94582 -0.00003 -0.00160 -0.04783 -0.04944 -0.99526 D17 1.15915 -0.00031 -0.00435 -0.05868 -0.06309 1.09606 D18 -2.98880 -0.00050 -0.00735 -0.05557 -0.06296 -3.05176 D19 1.29168 0.00023 0.02710 -0.00310 0.02397 1.31565 D20 -2.85207 0.00000 0.01585 -0.00930 0.00652 -2.84555 D21 -0.79569 0.00017 0.02710 -0.01014 0.01691 -0.77878 D22 -2.84636 0.00034 0.02097 0.00470 0.02583 -2.82052 D23 -0.70692 0.00011 0.00971 -0.00150 0.00838 -0.69854 D24 1.34946 0.00027 0.02096 -0.00234 0.01877 1.36823 D25 -0.83315 0.00030 0.02514 0.00507 0.03018 -0.80297 D26 1.30629 0.00008 0.01389 -0.00114 0.01273 1.31901 D27 -2.92052 0.00024 0.02514 -0.00197 0.02312 -2.89740 D28 2.80727 0.00038 0.00279 -0.04615 -0.04342 2.76386 D29 0.53183 -0.00011 0.00458 -0.05847 -0.05401 0.47783 D30 -1.41830 -0.00031 -0.00165 -0.06122 -0.06282 -1.48112 D31 2.74085 0.00040 -0.01991 0.07212 0.05229 2.79314 D32 -1.44794 0.00019 -0.02517 0.07703 0.05208 -1.39585 D33 0.61278 0.00027 -0.01644 0.06231 0.04603 0.65881 D34 -1.41444 0.00004 -0.03173 0.06757 0.03581 -1.37864 D35 0.67995 -0.00017 -0.03699 0.07248 0.03560 0.71556 D36 2.74067 -0.00009 -0.02826 0.05775 0.02955 2.77022 D37 0.66013 0.00004 -0.03061 0.06568 0.03508 0.69521 D38 2.75453 -0.00017 -0.03587 0.07059 0.03487 2.78940 D39 -1.46795 -0.00009 -0.02715 0.05587 0.02882 -1.43913 D40 1.70290 -0.00010 0.02225 -0.09715 -0.07483 1.62807 D41 -0.32254 -0.00007 0.02083 -0.09464 -0.07347 -0.39601 D42 -2.43392 0.00004 0.02267 -0.08972 -0.06693 -2.50085 D43 -0.43611 -0.00012 0.02904 -0.11050 -0.08144 -0.51755 D44 -2.46154 -0.00009 0.02762 -0.10799 -0.08009 -2.54163 D45 1.71026 0.00002 0.02946 -0.10306 -0.07355 1.63671 D46 -2.55449 0.00016 0.03628 -0.10573 -0.06956 -2.62406 D47 1.70326 0.00019 0.03486 -0.10322 -0.06821 1.63505 D48 -0.40813 0.00030 0.03670 -0.09830 -0.06167 -0.46980 D49 -0.12743 0.00001 -0.01627 0.09366 0.07738 -0.05005 D50 -2.17664 0.00008 -0.02108 0.10027 0.07948 -2.09716 D51 2.08107 0.00024 -0.01773 0.09854 0.08116 2.16223 D52 -2.95549 -0.00006 0.00493 -0.01137 -0.00655 -2.96204 D53 -1.02451 -0.00001 0.00722 -0.00967 -0.00256 -1.02707 D54 1.14390 -0.00020 0.00691 0.00162 0.00862 1.15252 D55 -0.79013 0.00007 0.00893 -0.00566 0.00327 -0.78686 D56 1.14085 0.00012 0.01122 -0.00396 0.00725 1.14811 D57 -2.97392 -0.00008 0.01091 0.00733 0.01843 -2.95549 D58 1.23658 -0.00005 0.00685 -0.00142 0.00561 1.24219 D59 -3.11562 0.00000 0.00915 0.00028 0.00960 -3.10603 D60 -0.94721 -0.00019 0.00883 0.01158 0.02077 -0.92644 D61 -0.93948 -0.00020 0.00036 -0.06029 -0.05996 -0.99943 D62 -2.96843 0.00012 0.00445 -0.04777 -0.04355 -3.01198 D63 1.24585 0.00001 0.00031 -0.03871 -0.03853 1.20732 D64 -3.11503 -0.00028 0.00307 -0.05020 -0.04703 3.12113 D65 1.13921 0.00004 0.00716 -0.03769 -0.03062 1.10859 D66 -0.92970 -0.00007 0.00302 -0.02862 -0.02560 -0.95530 D67 1.20659 -0.00013 0.00191 -0.04776 -0.04576 1.16082 D68 -0.82236 0.00019 0.00600 -0.03525 -0.02936 -0.85172 D69 -2.89127 0.00008 0.00186 -0.02619 -0.02434 -2.91561 D70 0.54625 0.00004 -0.05212 0.18514 0.13291 0.67916 D71 -2.20105 0.00023 -0.04781 0.16599 0.11831 -2.08274 D72 2.90221 -0.00040 -0.05059 0.16409 0.11366 3.01587 D73 2.73526 0.00042 -0.05510 0.21168 0.15634 2.89160 D74 -0.01204 0.00060 -0.05078 0.19252 0.14173 0.12969 D75 -1.19197 -0.00003 -0.05356 0.19063 0.13709 -1.05488 D76 -1.52993 0.00014 -0.05554 0.20146 0.14584 -1.38409 D77 2.00595 0.00033 -0.05123 0.18230 0.13124 2.13719 D78 0.82603 -0.00030 -0.05401 0.18041 0.12659 0.95262 D79 0.02523 0.00002 -0.00285 0.01765 0.01435 0.03958 D80 2.67991 0.00005 -0.00630 0.03699 0.02980 2.70970 D81 -2.70963 0.00011 -0.00013 -0.00233 -0.00247 -2.71210 D82 -0.05495 0.00013 -0.00358 0.01701 0.01297 -0.04198 D83 -1.71052 -0.00003 0.03696 -0.16168 -0.12459 -1.83511 D84 0.58446 0.00010 0.02804 -0.18114 -0.15305 0.43141 D85 2.64967 0.00006 0.03838 -0.17250 -0.13400 2.51567 D86 0.96310 -0.00002 0.03198 -0.14106 -0.10923 0.85387 D87 -3.02511 0.00011 0.02306 -0.16051 -0.13768 3.12039 D88 -0.95989 0.00008 0.03340 -0.15187 -0.11864 -1.07853 D89 -2.95665 -0.00012 0.03863 -0.16054 -0.12180 -3.07845 D90 -0.66167 0.00000 0.02971 -0.18000 -0.15025 -0.81193 D91 1.40354 -0.00003 0.04005 -0.17136 -0.13121 1.27233 D92 -2.27528 0.00034 -0.00550 0.06885 0.06352 -2.21176 D93 -0.22273 0.00016 -0.00498 0.06476 0.05973 -0.16299 D94 1.88312 0.00065 -0.00546 0.06518 0.05987 1.94298 D95 1.16636 -0.00031 0.07040 -0.29427 -0.22376 0.94260 D96 -1.92814 -0.00055 0.07193 -0.31477 -0.24266 -2.17079 D97 -0.86613 -0.00018 0.06440 -0.29394 -0.22960 -1.09573 D98 2.32255 -0.00042 0.06592 -0.31445 -0.24849 2.07406 D99 -3.01058 -0.00004 0.06765 -0.28134 -0.21386 3.05874 D100 0.17810 -0.00028 0.06918 -0.30185 -0.23276 -0.05466 D101 1.56863 -0.00043 0.00699 0.00238 0.00891 1.57754 D102 -0.71315 -0.00053 0.01274 0.01178 0.02423 -0.68892 D103 -2.75195 -0.00051 0.01030 0.00572 0.01564 -2.73631 D104 3.09043 -0.00003 -0.01451 0.03031 0.01605 3.10648 D105 -1.07536 0.00000 -0.01566 0.03165 0.01624 -1.05913 D106 1.00886 -0.00001 -0.01722 0.03387 0.01691 1.02576 D107 -0.96495 -0.00007 -0.02000 0.02573 0.00553 -0.95942 D108 1.15244 -0.00005 -0.02115 0.02706 0.00572 1.15816 D109 -3.04653 -0.00005 -0.02271 0.02929 0.00639 -3.04014 D110 1.03300 -0.00004 -0.02339 0.02921 0.00576 1.03875 D111 -3.13280 -0.00002 -0.02454 0.03054 0.00594 -3.12686 D112 -1.04858 -0.00003 -0.02610 0.03277 0.00661 -1.04197 D113 -1.67960 0.00178 0.02979 0.41794 0.44742 -1.23217 D114 1.51131 0.00059 -0.03930 0.25790 0.21904 1.73035 D115 1.49872 0.00155 0.03068 0.40370 0.43394 1.93266 D116 -1.59355 0.00036 -0.03841 0.24366 0.20555 -1.38800 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.815770 0.001800 NO RMS Displacement 0.124444 0.001200 NO Predicted change in Energy=-1.695162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012779 1.048949 -0.369136 2 1 0 -1.670801 1.479896 0.389269 3 1 0 -1.062959 1.677747 -1.257444 4 6 0 0.415085 1.013020 0.149472 5 6 0 1.155912 2.291713 0.557511 6 1 0 0.826098 2.684526 1.514355 7 6 0 2.603523 1.786622 0.562414 8 1 0 3.342635 2.577896 0.489420 9 1 0 2.789082 1.246568 1.496303 10 6 0 2.635791 0.825504 -0.644820 11 1 0 2.973161 1.359620 -1.534962 12 8 0 1.265249 0.433744 -0.855685 13 6 0 3.484055 -0.449176 -0.523159 14 1 0 3.544872 -0.910853 -1.506157 15 35 0 5.371267 0.115926 -0.163958 16 6 0 3.059307 -1.509378 0.495602 17 1 0 3.004699 -1.093812 1.505539 18 1 0 3.850987 -2.260151 0.523925 19 6 0 1.765218 -2.235976 0.137457 20 1 0 1.639067 -2.464803 -0.918056 21 6 0 0.570446 -2.207117 0.985106 22 1 0 0.623640 -1.600345 1.891543 23 8 0 1.452134 -3.341262 1.005620 24 6 0 -1.522867 -0.375049 -0.697815 25 1 0 -0.826392 -0.801151 -1.423726 26 6 0 -0.869423 -2.420059 0.520759 27 8 0 -1.545139 -1.152113 0.497138 28 6 0 -2.901713 -0.310069 -1.332219 29 1 0 -2.986145 0.333971 -2.208938 30 6 0 -3.966392 -0.931434 -0.891926 31 6 0 -5.027233 -1.553907 -0.469665 32 1 0 -5.182148 -2.622956 -0.525839 33 35 0 -6.378317 -0.679274 0.605426 34 1 0 0.410122 0.382723 1.044836 35 17 0 0.945958 3.668926 -0.638796 36 6 0 -1.008570 -3.236301 -0.758218 37 1 0 -2.063900 -3.374351 -1.004093 38 1 0 -0.513163 -2.774147 -1.617465 39 1 0 -0.551202 -4.213367 -0.596162 40 1 0 -1.377189 -2.959382 1.325149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092651 0.000000 3 H 1.089494 1.766431 0.000000 4 C 1.519552 2.150906 2.146133 0.000000 5 C 2.665775 2.945786 2.931621 1.533094 0.000000 6 H 3.099051 2.991899 3.502143 2.196764 1.085647 7 C 3.806519 4.288812 4.094732 2.357593 1.533206 8 H 4.695149 5.133242 4.824009 3.336908 2.206422 9 H 4.239464 4.601143 4.754709 2.739409 2.154276 10 C 3.665786 4.477086 3.844786 2.365924 2.405288 11 H 4.164539 5.028271 4.058139 3.082402 2.923976 12 O 2.409277 3.356297 2.670113 1.438290 2.336905 13 C 4.742322 5.579102 5.073294 3.465404 3.755072 14 H 5.089776 6.042480 5.291013 4.029635 4.496920 15 Br 6.455128 7.194248 6.710758 5.046460 4.798311 16 C 4.886173 5.596515 5.497637 3.670723 4.251475 17 H 4.924019 5.452553 5.644596 3.603299 3.972223 18 H 5.950119 6.670549 6.544248 4.760177 5.289993 19 C 4.331817 5.067281 5.026089 3.518377 4.587774 20 H 4.436221 5.312718 4.957505 3.838359 5.003517 21 C 3.865558 4.355717 4.773805 3.330421 4.556871 22 H 3.848024 4.124217 4.848363 3.147694 4.148622 23 O 5.219167 5.777212 6.052901 4.557218 5.658530 24 C 1.547899 2.155100 2.176849 2.529879 3.982878 25 H 2.137702 3.033669 2.495706 2.703226 4.173803 26 C 3.584198 3.983609 4.471183 3.684270 5.128755 27 O 2.424564 2.637213 3.364396 2.941283 4.377129 28 C 2.518438 2.771757 2.708878 3.866151 5.177323 29 H 2.791100 3.129529 2.531742 4.194230 5.351880 30 C 3.594309 3.567311 3.920632 4.905379 6.223145 31 C 4.785478 4.605145 5.174906 6.049071 7.353581 32 H 5.557975 5.477260 5.999918 6.708605 8.093122 33 Br 5.720623 5.183574 6.105642 7.015844 8.098991 34 H 2.113721 2.442088 3.024491 1.094977 2.106639 35 Cl 3.282324 3.563173 2.895388 2.820822 1.836287 36 C 4.302879 4.898754 4.939641 4.572463 6.080712 37 H 4.590600 5.065540 5.156526 5.169632 6.701498 38 H 4.052654 4.843964 4.500139 4.280927 5.760144 39 H 5.287396 5.885390 5.950161 5.367010 6.823581 40 H 4.366934 4.546346 5.317094 4.513805 5.880464 6 7 8 9 10 6 H 0.000000 7 C 2.207184 0.000000 8 H 2.719342 1.085232 0.000000 9 H 2.433384 1.094641 1.758599 0.000000 10 C 3.375350 1.543439 2.203861 2.187510 0.000000 11 H 3.957725 2.172084 2.391407 3.038953 1.091536 12 O 3.297872 2.373239 3.274481 2.917978 1.440946 13 C 4.586533 2.636778 3.195071 2.727042 1.535957 14 H 5.426046 3.527250 4.024251 3.773652 2.140856 15 Br 5.483886 3.313495 3.256309 3.271468 2.866629 16 C 4.859415 3.328035 4.097087 2.944429 2.632794 17 H 4.361448 3.057340 3.824675 2.350309 2.905841 18 H 5.880539 4.234857 4.864803 3.790809 3.516238 19 C 5.195107 4.130937 5.077941 3.875935 3.277578 20 H 5.752663 4.603975 5.505628 4.574487 3.448802 21 C 4.926828 4.501335 5.552214 4.136617 4.014860 22 H 4.306202 4.142229 5.178472 3.598647 4.045569 23 O 6.079544 5.274213 6.235134 4.803788 4.635400 24 C 4.446609 4.825774 5.813993 5.102616 4.328807 25 H 4.849019 4.733460 5.697269 5.078520 3.903769 26 C 5.469809 5.455204 6.536204 5.270720 4.917192 27 O 4.623558 5.084469 6.148444 5.053461 4.763949 28 C 5.564814 6.188164 7.116923 6.542844 5.694383 29 H 5.824192 6.405855 7.236697 6.922058 5.856127 30 C 6.467868 7.257184 8.224682 7.488909 6.836425 31 C 7.494140 8.393614 9.383300 8.532436 8.025846 32 H 8.272290 9.013621 10.037507 9.088607 8.545537 33 Br 8.002805 9.314287 10.252781 9.409768 9.223970 34 H 2.385745 2.648522 3.704983 2.570895 2.829239 35 Cl 2.370542 2.780917 2.864835 3.718007 3.307661 36 C 6.602029 6.326219 7.368478 6.292943 5.458249 37 H 7.169704 7.132631 8.178658 7.152363 6.313078 38 H 6.434207 5.938537 6.924630 6.063540 4.880516 39 H 7.343852 6.877096 7.903272 6.734002 5.962341 40 H 6.061680 6.241184 7.323703 5.922593 5.857486 11 12 13 14 15 11 H 0.000000 12 O 2.058064 0.000000 13 C 2.134596 2.411063 0.000000 14 H 2.341523 2.725388 1.087718 0.000000 15 Br 3.029412 4.175989 2.002482 2.488271 0.000000 16 C 3.515930 2.969907 1.530462 2.145005 2.902033 17 H 3.907041 3.306735 2.181960 3.065220 3.138683 18 H 4.255859 3.980758 2.123830 2.456734 2.903476 19 C 4.145410 2.892007 2.565827 2.761265 4.315772 20 H 4.097144 2.923219 2.760920 2.528382 4.599798 21 C 4.984516 3.293237 3.722142 4.090709 5.455709 22 H 5.101233 3.477993 3.916369 4.533581 5.450746 23 O 5.555751 4.213081 3.850978 4.073753 5.355340 24 C 4.891233 2.907346 5.010516 5.159698 6.932182 25 H 4.372403 2.494513 4.417563 4.373417 6.390542 26 C 5.768658 3.820420 4.891515 5.086462 6.770988 27 O 5.554572 3.499050 5.179568 5.475364 7.062694 28 C 6.110902 4.259567 6.438320 6.476856 8.365914 29 H 6.084367 4.462689 6.731913 6.685631 8.606731 30 C 7.336199 5.406948 7.475141 7.536365 9.424372 31 C 8.580781 6.610226 8.582850 8.658453 10.536157 32 H 9.131720 7.142908 8.934674 8.947245 10.909034 33 Br 9.807573 7.861155 9.929403 10.148010 11.801569 34 H 3.765482 2.084664 3.549609 4.243532 5.113250 35 Cl 3.200869 3.258127 4.838809 5.336764 5.694966 36 C 6.130253 4.318447 5.292164 5.167297 7.231383 37 H 6.932841 5.060320 6.290290 6.146479 8.256487 38 H 5.408261 3.746147 4.751920 4.466755 6.715037 39 H 6.660380 4.996247 5.518855 5.339711 7.348824 40 H 6.764581 4.822014 5.774865 6.036509 7.564167 16 17 18 19 20 16 C 0.000000 17 H 1.093457 0.000000 18 H 1.091430 1.743592 0.000000 19 C 1.526721 2.170830 2.121409 0.000000 20 H 2.219988 3.101351 2.648355 1.087374 0.000000 21 C 2.630757 2.726882 3.313224 1.465204 2.197813 22 H 2.808807 2.464755 3.566720 2.187246 3.110020 23 O 2.489763 2.776942 2.674944 1.439925 2.122181 24 C 4.869010 5.086280 5.824480 3.869397 3.796499 25 H 4.391362 4.831512 5.272561 3.348501 3.016941 26 C 4.032975 4.211596 4.723119 2.668734 2.892181 27 O 4.618286 4.660612 5.508779 3.501799 3.723587 28 C 6.349255 6.599457 7.269598 5.258262 5.043124 29 H 6.874588 7.192087 7.806688 5.889452 5.558066 30 C 7.184685 7.373623 8.054908 5.967647 5.811461 31 C 8.144068 8.284024 8.961517 6.853554 6.743170 32 H 8.378841 8.572587 9.101163 6.989679 6.834312 33 Br 9.474697 9.435202 10.351062 8.304185 8.353895 34 H 3.301498 3.020635 4.369861 3.084998 3.670375 35 Cl 5.706833 5.614292 6.704108 6.011791 6.179080 36 C 4.593686 5.081455 5.119771 3.081685 2.762379 37 H 5.654596 6.098345 6.209845 4.154657 3.814006 38 H 4.339036 4.995201 4.888307 2.925816 2.284067 39 H 4.641043 5.176215 4.944585 3.132742 2.821058 40 H 4.740585 4.765903 5.335233 3.436372 3.791356 21 22 23 24 25 21 C 0.000000 22 H 1.092076 0.000000 23 O 1.436691 2.121805 0.000000 24 C 3.251254 3.579611 4.533292 0.000000 25 H 3.119354 3.705713 4.188743 1.092514 0.000000 26 C 1.527804 2.186370 2.544275 2.468598 2.530561 27 O 2.413887 2.617037 3.746275 1.425565 2.080743 28 C 4.585267 4.948289 5.797380 1.519180 2.134594 29 H 5.413722 5.795349 6.598412 2.219771 2.563121 30 C 5.072821 5.409578 6.226426 2.513575 3.187379 31 C 5.820399 6.124526 6.881373 3.704367 4.373092 32 H 5.962233 6.371550 6.846534 4.298023 4.806015 33 Br 7.124870 7.178431 8.280236 5.036505 5.912375 34 H 2.595485 2.166809 3.867221 2.710626 3.004051 35 Cl 6.107860 5.854206 7.218245 4.738388 4.872261 36 C 2.567429 3.515920 3.029390 2.907733 2.531017 37 H 3.501304 4.330667 4.050004 3.063060 2.885979 38 H 2.875606 3.870823 3.326347 2.760603 2.007077 39 H 2.789900 3.794314 2.709175 3.960700 3.521904 40 H 2.115375 2.484170 2.872804 3.285176 3.538029 26 27 28 29 30 26 C 0.000000 27 O 1.436955 0.000000 28 C 3.466380 2.428143 0.000000 29 H 4.417741 3.407020 1.091124 0.000000 30 C 3.715226 2.800118 1.309004 2.072837 0.000000 31 C 4.361025 3.636086 2.609399 3.279511 1.300446 32 H 4.442537 4.054343 3.346652 4.049527 2.115025 33 Br 5.778012 4.857459 3.997193 4.522626 2.850093 34 H 3.125297 2.545337 4.135046 4.703620 4.963056 35 Cl 6.458786 5.544216 5.578335 5.389685 6.734878 36 C 1.523613 2.491519 3.532181 4.331539 3.752200 37 H 2.159311 2.731511 3.193653 4.006724 3.098371 38 H 2.196430 2.857887 3.443576 4.015703 3.980803 39 H 2.136523 3.399190 4.615454 5.404468 4.745744 40 H 1.093498 1.995002 4.050264 5.091629 3.966355 31 32 33 34 35 31 C 0.000000 32 H 1.081675 0.000000 33 Br 1.935519 2.547251 0.000000 34 H 5.967334 6.540230 6.885043 0.000000 35 Cl 7.936347 8.783749 8.608133 3.731068 0.000000 36 C 4.366161 4.224802 6.101811 4.284977 7.177507 37 H 3.518661 3.242961 5.335560 4.943127 7.668145 38 H 4.814900 4.797284 6.612849 4.231563 6.678324 39 H 5.208030 4.896939 6.920181 4.974039 8.023332 40 H 4.303433 4.244651 5.543301 3.800358 7.293049 36 37 38 39 40 36 C 0.000000 37 H 1.092352 0.000000 38 H 1.094222 1.772359 0.000000 39 H 1.090919 1.777248 1.765180 0.000000 40 H 2.133772 2.463563 3.072431 2.438477 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797255 -1.434844 0.216159 2 1 0 -1.417522 -1.866603 -0.572979 3 1 0 -0.738639 -2.154306 1.032208 4 6 0 0.597397 -1.157808 -0.319786 5 6 0 1.483562 -2.278452 -0.875884 6 1 0 1.177575 -2.608785 -1.863752 7 6 0 2.853332 -1.590101 -0.850941 8 1 0 3.689982 -2.280827 -0.876292 9 1 0 2.938909 -0.935591 -1.724172 10 6 0 2.799035 -0.764775 0.452168 11 1 0 3.229673 -1.340247 1.273651 12 8 0 1.396671 -0.580451 0.727352 13 6 0 3.472126 0.615843 0.454242 14 1 0 3.503432 0.976035 1.480114 15 35 0 5.404327 0.343948 0.004120 16 6 0 2.883232 1.711940 -0.436874 17 1 0 2.851318 1.400841 -1.484656 18 1 0 3.570511 2.558888 -0.397549 19 6 0 1.518138 2.220963 0.019516 20 1 0 1.396311 2.319487 1.095543 21 6 0 0.311359 2.124514 -0.805837 22 1 0 0.414094 1.628228 -1.773191 23 8 0 1.038786 3.360387 -0.718942 24 6 0 -1.475853 -0.132377 0.705111 25 1 0 -0.817853 0.303051 1.460773 26 6 0 -1.128881 2.096924 -0.296788 27 8 0 -1.634840 0.755845 -0.398528 28 6 0 -2.814600 -0.443746 1.352194 29 1 0 -2.788332 -1.181513 2.155662 30 6 0 -3.963462 0.075225 0.999663 31 6 0 -5.108105 0.593904 0.665111 32 1 0 -5.397426 1.621582 0.838865 33 35 0 -6.368070 -0.333015 -0.474865 34 1 0 0.483712 -0.443365 -1.141748 35 17 0 1.489599 -3.788918 0.168340 36 6 0 -1.332232 2.749430 1.064932 37 1 0 -2.388438 2.721331 1.342193 38 1 0 -0.755158 2.268866 1.860774 39 1 0 -1.009571 3.789603 1.001417 40 1 0 -1.726435 2.646197 -1.029568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3596481 0.0709248 0.0616643 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2754.4475780801 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.29D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.014303 -0.000784 -0.007295 Ang= -1.84 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22323136 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0063 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 0.001182746 -0.001666532 0.001032733 2 1 -0.000091944 0.001517033 0.001765888 3 1 -0.000596981 0.001268107 -0.002884487 4 6 0.002366556 0.003277593 -0.003594135 5 6 -0.000361106 -0.002182150 -0.001060445 6 1 -0.000975094 0.001643534 0.002366160 7 6 -0.000556533 -0.001294012 -0.002117863 8 1 0.001580793 0.002397574 -0.000479848 9 1 -0.000911774 -0.000028344 0.001116754 10 6 -0.003002017 -0.000282829 0.003947434 11 1 0.000401480 0.001716242 -0.002079588 12 8 -0.000819775 -0.002543178 -0.002153942 13 6 -0.002010829 0.000706824 0.001609476 14 1 0.000982223 -0.000683030 -0.002777951 15 35 -0.002116748 -0.000439895 -0.000173806 16 6 -0.001005439 0.001403320 -0.000706292 17 1 -0.001215278 0.000584367 0.000890051 18 1 0.001393749 -0.002178360 0.000252245 19 6 0.005011525 0.000820575 0.000829296 20 1 0.000507929 -0.000025920 -0.001786737 21 6 -0.001437027 0.000836487 0.003181615 22 1 -0.000363860 -0.000496620 0.000858998 23 8 -0.002119584 -0.000587709 -0.001056151 24 6 0.000120749 0.007573667 0.006045390 25 1 -0.000624177 0.000214020 -0.002318261 26 6 0.002104332 0.001402489 -0.003523939 27 8 -0.001325755 0.002769843 -0.000945449 28 6 0.001221986 0.000855493 -0.001012140 29 1 0.001373411 -0.004733612 -0.003956772 30 6 -0.001081560 0.000383444 0.001693927 31 6 0.004073498 -0.000188467 0.007601992 32 1 -0.004864202 0.000406901 -0.007745631 33 35 0.002275865 -0.000862058 0.000678163 34 1 0.001560686 -0.001330749 0.002697780 35 17 -0.000111915 -0.003069031 0.001794100 36 6 0.000222148 -0.002658517 0.000301441 37 1 0.000137419 -0.000314260 0.000090214 38 1 -0.000514323 -0.001243518 0.000814783 39 1 0.000537169 -0.001640409 -0.000598427 40 1 -0.000948337 -0.001328311 0.001403423 ------------------------------------------------------------------- Cartesian Forces: Max 0.007745631 RMS 0.002222796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007714256 RMS 0.001477045 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 3.90D-03 DEPred=-1.70D-03 R=-2.30D+00 Trust test=-2.30D+00 RLast= 1.13D+00 DXMaxT set to 6.00D-01 ITU= -1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78967. Iteration 1 RMS(Cart)= 0.09312476 RMS(Int)= 0.01413652 Iteration 2 RMS(Cart)= 0.01938387 RMS(Int)= 0.00111033 Iteration 3 RMS(Cart)= 0.00119634 RMS(Int)= 0.00013350 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00013349 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 0.00188 0.00417 0.00000 0.00417 2.06898 R2 2.05885 0.00311 0.00763 0.00000 0.00763 2.06648 R3 2.87154 -0.00178 -0.00098 0.00000 -0.00104 2.87050 R4 2.92510 -0.00170 -0.00491 0.00000 -0.00495 2.92015 R5 2.89713 -0.00339 -0.00874 0.00000 -0.00882 2.88831 R6 2.71797 -0.00028 -0.01037 0.00000 -0.01038 2.70759 R7 2.06921 0.00296 0.01240 0.00000 0.01240 2.08160 R8 2.05158 0.00298 0.00765 0.00000 0.00765 2.05922 R9 2.89734 -0.00235 0.00011 0.00000 0.00009 2.89743 R10 3.47008 -0.00346 -0.00980 0.00000 -0.00980 3.46028 R11 2.05079 0.00286 0.00659 0.00000 0.00659 2.05738 R12 2.06857 0.00081 0.00137 0.00000 0.00137 2.06994 R13 2.91668 -0.00036 0.00903 0.00000 0.00909 2.92576 R14 2.06270 0.00266 0.00720 0.00000 0.00720 2.06991 R15 2.72299 -0.00115 -0.00872 0.00000 -0.00872 2.71427 R16 2.90254 -0.00007 0.00120 0.00000 0.00119 2.90372 R17 2.05549 0.00286 0.00777 0.00000 0.00777 2.06326 R18 3.78414 -0.00215 -0.00566 0.00000 -0.00566 3.77849 R19 2.89215 0.00072 -0.00023 0.00000 -0.00022 2.89193 R20 2.06633 0.00111 0.00284 0.00000 0.00284 2.06917 R21 2.06250 0.00252 0.00581 0.00000 0.00581 2.06831 R22 2.88509 -0.00240 0.00061 0.00000 0.00067 2.88576 R23 2.05484 0.00168 0.00551 0.00000 0.00551 2.06035 R24 2.76883 0.00180 0.01472 0.00000 0.01477 2.78361 R25 2.72106 0.00162 -0.00483 0.00000 -0.00484 2.71622 R26 2.06372 0.00042 0.00321 0.00000 0.00321 2.06693 R27 2.71495 -0.00078 -0.01062 0.00000 -0.01063 2.70432 R28 2.88713 -0.00058 -0.00118 0.00000 -0.00111 2.88602 R29 2.06455 0.00106 0.00707 0.00000 0.00707 2.07162 R30 2.69393 0.00005 -0.01207 0.00000 -0.01205 2.68188 R31 2.87083 -0.00176 0.00071 0.00000 0.00071 2.87154 R32 2.71545 0.00468 -0.00070 0.00000 -0.00069 2.71476 R33 2.87921 0.00259 0.00685 0.00000 0.00685 2.88606 R34 2.06641 0.00213 0.00729 0.00000 0.00729 2.07370 R35 2.06193 0.00028 0.00019 0.00000 0.00019 2.06211 R36 2.47366 0.00054 0.00048 0.00000 0.00048 2.47414 R37 2.45749 -0.00072 -0.00212 0.00000 -0.00212 2.45537 R38 2.04407 0.00070 0.00146 0.00000 0.00146 2.04553 R39 3.65760 -0.00160 -0.00907 0.00000 -0.00907 3.64853 R40 2.06425 -0.00011 0.00003 0.00000 0.00003 2.06427 R41 2.06778 -0.00140 -0.00115 0.00000 -0.00115 2.06663 R42 2.06154 0.00161 0.00301 0.00000 0.00301 2.06454 A1 1.88658 -0.00019 0.00226 0.00000 0.00226 1.88883 A2 1.91593 -0.00078 0.00131 0.00000 0.00135 1.91728 A3 1.88785 0.00199 0.00807 0.00000 0.00810 1.89594 A4 1.91261 0.00125 -0.00036 0.00000 -0.00037 1.91224 A5 1.92053 -0.00080 0.00189 0.00000 0.00191 1.92244 A6 1.93946 -0.00144 -0.01274 0.00000 -0.01280 1.92666 A7 2.12372 -0.00292 -0.01068 0.00000 -0.01070 2.11302 A8 1.90333 -0.00085 -0.00074 0.00000 -0.00082 1.90251 A9 1.86338 0.00222 0.01445 0.00000 0.01448 1.87786 A10 1.80935 0.00311 0.00781 0.00000 0.00788 1.81722 A11 1.83865 -0.00061 -0.00838 0.00000 -0.00839 1.83026 A12 1.92016 -0.00101 -0.00297 0.00000 -0.00297 1.91719 A13 1.97095 0.00118 0.00662 0.00000 0.00662 1.97757 A14 1.75415 -0.00064 0.00188 0.00000 0.00194 1.75609 A15 1.97893 -0.00138 -0.01128 0.00000 -0.01129 1.96764 A16 1.98582 0.00011 0.00787 0.00000 0.00787 1.99369 A17 1.84220 -0.00008 -0.00163 0.00000 -0.00163 1.84058 A18 1.93597 0.00080 -0.00372 0.00000 -0.00373 1.93224 A19 1.98518 0.00014 -0.00296 0.00000 -0.00303 1.98215 A20 1.90214 -0.00094 -0.00590 0.00000 -0.00591 1.89622 A21 1.79505 -0.00006 -0.00048 0.00000 -0.00033 1.79472 A22 1.87723 0.00027 0.00490 0.00000 0.00493 1.88215 A23 1.96838 0.00034 -0.00247 0.00000 -0.00251 1.96586 A24 1.93536 0.00020 0.00665 0.00000 0.00661 1.94197 A25 1.91730 -0.00005 -0.00191 0.00000 -0.00193 1.91537 A26 1.83784 0.00174 0.01069 0.00000 0.01082 1.84866 A27 2.05599 -0.00272 -0.00892 0.00000 -0.00899 2.04700 A28 1.88355 -0.00088 -0.00320 0.00000 -0.00321 1.88034 A29 1.87548 0.00154 0.00167 0.00000 0.00171 1.87718 A30 1.88730 0.00042 0.00200 0.00000 0.00192 1.88923 A31 1.92884 -0.00349 -0.01259 0.00000 -0.01240 1.91645 A32 1.88761 0.00067 0.00369 0.00000 0.00371 1.89132 A33 1.87601 -0.00084 -0.00607 0.00000 -0.00612 1.86989 A34 2.06502 -0.00023 -0.00179 0.00000 -0.00174 2.06328 A35 1.80204 -0.00014 -0.00172 0.00000 -0.00172 1.80033 A36 1.89976 0.00060 0.00735 0.00000 0.00733 1.90709 A37 1.91520 -0.00006 -0.00164 0.00000 -0.00164 1.91357 A38 1.94486 -0.00018 -0.00563 0.00000 -0.00569 1.93917 A39 1.86762 0.00122 0.01264 0.00000 0.01259 1.88020 A40 1.99191 -0.00060 -0.01133 0.00000 -0.01110 1.98081 A41 1.84802 0.00015 0.00717 0.00000 0.00720 1.85522 A42 1.93393 0.00020 -0.00242 0.00000 -0.00242 1.93151 A43 1.86873 -0.00072 0.00180 0.00000 0.00169 1.87043 A44 2.01108 -0.00086 -0.00171 0.00000 -0.00166 2.00942 A45 2.14849 -0.00009 -0.00732 0.00000 -0.00732 2.14117 A46 1.99126 0.00202 0.01180 0.00000 0.01177 2.00303 A47 2.06135 0.00078 0.00459 0.00000 0.00458 2.06593 A48 1.98067 -0.00047 0.00259 0.00000 0.00258 1.98325 A49 2.03913 -0.00008 -0.00441 0.00000 -0.00451 2.03462 A50 2.20176 -0.00001 0.00300 0.00000 0.00318 2.20494 A51 1.97890 0.00125 0.00231 0.00000 0.00231 1.98121 A52 1.95585 0.00016 -0.00302 0.00000 -0.00305 1.95281 A53 2.06313 -0.00173 0.00877 0.00000 0.00875 2.07188 A54 1.86482 -0.00026 0.00064 0.00000 0.00062 1.86544 A55 1.90564 0.00075 -0.00850 0.00000 -0.00842 1.89722 A56 1.92668 0.00085 -0.00003 0.00000 -0.00006 1.92662 A57 1.93298 0.00066 0.01267 0.00000 0.01267 1.94565 A58 1.89423 -0.00108 -0.00924 0.00000 -0.00922 1.88501 A59 1.93818 -0.00090 0.00441 0.00000 0.00436 1.94254 A60 1.90201 -0.00325 -0.00905 0.00000 -0.00888 1.89312 A61 1.99970 -0.00001 0.00189 0.00000 0.00190 2.00159 A62 1.85750 0.00087 -0.00038 0.00000 -0.00045 1.85705 A63 1.99981 0.00446 0.02095 0.00000 0.02084 2.02065 A64 1.80178 -0.00005 -0.00286 0.00000 -0.00288 1.79890 A65 1.88690 -0.00221 -0.01273 0.00000 -0.01270 1.87420 A66 2.07992 0.00456 0.00429 0.00000 0.00431 2.08423 A67 2.01642 0.00043 0.00585 0.00000 0.00586 2.02228 A68 2.18640 -0.00092 -0.00393 0.00000 -0.00392 2.18248 A69 2.08003 0.00049 -0.00239 0.00000 -0.00238 2.07765 A70 2.18101 0.00207 0.00980 0.00000 0.01091 2.19192 A71 2.13352 -0.00150 -0.00426 0.00000 -0.00315 2.13037 A72 1.95572 0.00005 0.00406 0.00000 0.00518 1.96089 A73 1.92291 -0.00013 -0.00220 0.00000 -0.00220 1.92071 A74 1.97312 0.00073 0.00288 0.00000 0.00288 1.97600 A75 1.89318 0.00102 0.00088 0.00000 0.00088 1.89406 A76 1.89023 -0.00021 -0.00042 0.00000 -0.00042 1.88981 A77 1.90211 -0.00056 0.00118 0.00000 0.00118 1.90329 A78 1.88086 -0.00091 -0.00233 0.00000 -0.00233 1.87852 A79 3.14767 0.00041 -0.00540 0.00000 -0.00540 3.14227 A80 3.15262 0.00016 0.00714 0.00000 0.00715 3.15977 D1 -1.04725 0.00077 0.01953 0.00000 0.01952 -1.02773 D2 3.13356 -0.00057 0.01742 0.00000 0.01741 -3.13222 D3 1.05955 -0.00017 0.01318 0.00000 0.01320 1.07275 D4 1.02214 0.00083 0.02287 0.00000 0.02287 1.04501 D5 -1.08023 -0.00052 0.02076 0.00000 0.02075 -1.05948 D6 3.12894 -0.00012 0.01652 0.00000 0.01654 -3.13770 D7 -3.13480 -0.00028 0.01671 0.00000 0.01668 -3.11812 D8 1.04601 -0.00163 0.01460 0.00000 0.01456 1.06057 D9 -1.02800 -0.00122 0.01036 0.00000 0.01036 -1.01764 D10 -3.09948 -0.00041 0.04008 0.00000 0.04007 -3.05941 D11 -1.00816 0.00064 0.05086 0.00000 0.05089 -0.95726 D12 1.12721 0.00057 0.05075 0.00000 0.05075 1.17796 D13 1.12636 -0.00090 0.03146 0.00000 0.03145 1.15781 D14 -3.06550 0.00015 0.04224 0.00000 0.04227 -3.02323 D15 -0.93013 0.00008 0.04213 0.00000 0.04213 -0.88801 D16 -0.99526 -0.00098 0.03904 0.00000 0.03907 -0.95619 D17 1.09606 0.00007 0.04982 0.00000 0.04990 1.14595 D18 -3.05176 0.00000 0.04971 0.00000 0.04975 -3.00201 D19 1.31565 -0.00002 -0.01893 0.00000 -0.01892 1.29674 D20 -2.84555 0.00028 -0.00515 0.00000 -0.00512 -2.85067 D21 -0.77878 0.00023 -0.01335 0.00000 -0.01333 -0.79211 D22 -2.82052 -0.00041 -0.02040 0.00000 -0.02043 -2.84095 D23 -0.69854 -0.00011 -0.00662 0.00000 -0.00664 -0.70518 D24 1.36823 -0.00017 -0.01482 0.00000 -0.01485 1.35338 D25 -0.80297 -0.00047 -0.02383 0.00000 -0.02382 -0.82680 D26 1.31901 -0.00017 -0.01005 0.00000 -0.01003 1.30898 D27 -2.89740 -0.00023 -0.01826 0.00000 -0.01824 -2.91565 D28 2.76386 -0.00205 0.03428 0.00000 0.03428 2.79814 D29 0.47783 -0.00002 0.04265 0.00000 0.04267 0.52050 D30 -1.48112 -0.00044 0.04961 0.00000 0.04961 -1.43152 D31 2.79314 -0.00095 -0.04129 0.00000 -0.04128 2.75185 D32 -1.39585 -0.00119 -0.04113 0.00000 -0.04115 -1.43700 D33 0.65881 -0.00140 -0.03635 0.00000 -0.03635 0.62246 D34 -1.37864 0.00011 -0.02828 0.00000 -0.02826 -1.40690 D35 0.71556 -0.00013 -0.02811 0.00000 -0.02813 0.68743 D36 2.77022 -0.00034 -0.02333 0.00000 -0.02333 2.74689 D37 0.69521 0.00065 -0.02770 0.00000 -0.02769 0.66751 D38 2.78940 0.00041 -0.02754 0.00000 -0.02756 2.76184 D39 -1.43913 0.00020 -0.02276 0.00000 -0.02276 -1.46188 D40 1.62807 0.00058 0.05909 0.00000 0.05907 1.68714 D41 -0.39601 0.00071 0.05802 0.00000 0.05795 -0.33806 D42 -2.50085 0.00053 0.05285 0.00000 0.05280 -2.44805 D43 -0.51755 0.00027 0.06431 0.00000 0.06432 -0.45324 D44 -2.54163 0.00040 0.06324 0.00000 0.06320 -2.47843 D45 1.63671 0.00022 0.05808 0.00000 0.05805 1.69476 D46 -2.62406 -0.00045 0.05493 0.00000 0.05496 -2.56909 D47 1.63505 -0.00033 0.05386 0.00000 0.05384 1.68889 D48 -0.46980 -0.00050 0.04870 0.00000 0.04870 -0.42110 D49 -0.05005 -0.00003 -0.06110 0.00000 -0.06110 -0.11116 D50 -2.09716 -0.00043 -0.06277 0.00000 -0.06281 -2.15997 D51 2.16223 -0.00199 -0.06409 0.00000 -0.06414 2.09809 D52 -2.96204 0.00108 0.00517 0.00000 0.00523 -2.95681 D53 -1.02707 0.00083 0.00202 0.00000 0.00208 -1.02499 D54 1.15252 -0.00016 -0.00680 0.00000 -0.00677 1.14575 D55 -0.78686 0.00030 -0.00258 0.00000 -0.00257 -0.78944 D56 1.14811 0.00005 -0.00573 0.00000 -0.00572 1.14238 D57 -2.95549 -0.00094 -0.01455 0.00000 -0.01457 -2.97006 D58 1.24219 0.00028 -0.00443 0.00000 -0.00445 1.23774 D59 -3.10603 0.00004 -0.00758 0.00000 -0.00760 -3.11363 D60 -0.92644 -0.00095 -0.01640 0.00000 -0.01645 -0.94289 D61 -0.99943 0.00180 0.04734 0.00000 0.04738 -0.95206 D62 -3.01198 0.00100 0.03439 0.00000 0.03445 -2.97753 D63 1.20732 0.00144 0.03043 0.00000 0.03050 1.23782 D64 3.12113 0.00053 0.03713 0.00000 0.03713 -3.12493 D65 1.10859 -0.00027 0.02418 0.00000 0.02420 1.13279 D66 -0.95530 0.00016 0.02022 0.00000 0.02024 -0.93506 D67 1.16082 0.00041 0.03614 0.00000 0.03613 1.19696 D68 -0.85172 -0.00039 0.02318 0.00000 0.02321 -0.82851 D69 -2.91561 0.00004 0.01922 0.00000 0.01925 -2.89636 D70 0.67916 0.00052 -0.10496 0.00000 -0.10492 0.57425 D71 -2.08274 0.00084 -0.09342 0.00000 -0.09343 -2.17617 D72 3.01587 0.00106 -0.08975 0.00000 -0.08977 2.92610 D73 2.89160 -0.00003 -0.12346 0.00000 -0.12340 2.76820 D74 0.12969 0.00028 -0.11192 0.00000 -0.11191 0.01779 D75 -1.05488 0.00051 -0.10825 0.00000 -0.10825 -1.16313 D76 -1.38409 -0.00015 -0.11517 0.00000 -0.11514 -1.49922 D77 2.13719 0.00016 -0.10363 0.00000 -0.10365 2.03354 D78 0.95262 0.00038 -0.09996 0.00000 -0.09999 0.85263 D79 0.03958 -0.00032 -0.01133 0.00000 -0.01123 0.02836 D80 2.70970 -0.00009 -0.02353 0.00000 -0.02335 2.68635 D81 -2.71210 0.00034 0.00195 0.00000 0.00199 -2.71011 D82 -0.04198 0.00057 -0.01024 0.00000 -0.01014 -0.05212 D83 -1.83511 -0.00076 0.09838 0.00000 0.09839 -1.73672 D84 0.43141 0.00250 0.12086 0.00000 0.12087 0.55228 D85 2.51567 0.00033 0.10582 0.00000 0.10582 2.62149 D86 0.85387 -0.00059 0.08625 0.00000 0.08631 0.94018 D87 3.12039 0.00267 0.10872 0.00000 0.10879 -3.05400 D88 -1.07853 0.00050 0.09369 0.00000 0.09374 -0.98479 D89 -3.07845 -0.00032 0.09618 0.00000 0.09616 -2.98229 D90 -0.81193 0.00294 0.11865 0.00000 0.11863 -0.69329 D91 1.27233 0.00076 0.10361 0.00000 0.10359 1.37592 D92 -2.21176 0.00024 -0.05016 0.00000 -0.05016 -2.26192 D93 -0.16299 0.00077 -0.04717 0.00000 -0.04712 -0.21012 D94 1.94298 -0.00075 -0.04727 0.00000 -0.04726 1.89572 D95 0.94260 -0.00025 0.17670 0.00000 0.17667 1.11927 D96 -2.17079 -0.00041 0.19162 0.00000 0.19158 -1.97921 D97 -1.09573 0.00021 0.18131 0.00000 0.18132 -0.91441 D98 2.07406 0.00005 0.19623 0.00000 0.19623 2.27029 D99 3.05874 0.00068 0.16888 0.00000 0.16891 -3.05554 D100 -0.05466 0.00051 0.18380 0.00000 0.18382 0.12916 D101 1.57754 -0.00044 -0.00703 0.00000 -0.00687 1.57067 D102 -0.68892 -0.00125 -0.01913 0.00000 -0.01902 -0.70795 D103 -2.73631 -0.00078 -0.01235 0.00000 -0.01222 -2.74853 D104 3.10648 -0.00006 -0.01267 0.00000 -0.01273 3.09375 D105 -1.05913 0.00008 -0.01282 0.00000 -0.01288 -1.07200 D106 1.02576 0.00008 -0.01335 0.00000 -0.01341 1.01236 D107 -0.95942 -0.00064 -0.00437 0.00000 -0.00433 -0.96375 D108 1.15816 -0.00050 -0.00452 0.00000 -0.00448 1.15368 D109 -3.04014 -0.00050 -0.00505 0.00000 -0.00501 -3.04515 D110 1.03875 0.00039 -0.00454 0.00000 -0.00453 1.03422 D111 -3.12686 0.00053 -0.00469 0.00000 -0.00468 -3.13153 D112 -1.04197 0.00053 -0.00522 0.00000 -0.00521 -1.04717 D113 -1.23217 -0.00750 -0.35332 0.00000 -0.35333 -1.58550 D114 1.73035 -0.00284 -0.17297 0.00000 -0.17298 1.55737 D115 1.93266 -0.00771 -0.34267 0.00000 -0.34265 1.59001 D116 -1.38800 -0.00305 -0.16232 0.00000 -0.16231 -1.55031 Item Value Threshold Converged? Maximum Force 0.007714 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.640425 0.001800 NO RMS Displacement 0.097567 0.001200 NO Predicted change in Energy=-2.890482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015426 0.999553 -0.357490 2 1 0 -1.673992 1.396260 0.422012 3 1 0 -1.093749 1.648455 -1.234193 4 6 0 0.420351 0.985412 0.138201 5 6 0 1.112893 2.272264 0.585962 6 1 0 0.771199 2.630442 1.556728 7 6 0 2.579914 1.827239 0.560189 8 1 0 3.283754 2.652877 0.469421 9 1 0 2.801820 1.298159 1.493277 10 6 0 2.626896 0.867942 -0.654147 11 1 0 2.982879 1.407548 -1.538393 12 8 0 1.267096 0.475511 -0.899067 13 6 0 3.477024 -0.404377 -0.514218 14 1 0 3.562666 -0.870766 -1.497701 15 35 0 5.349216 0.178135 -0.122385 16 6 0 3.041344 -1.456967 0.507639 17 1 0 2.929555 -1.016731 1.503949 18 1 0 3.844111 -2.196695 0.587041 19 6 0 1.774283 -2.208294 0.105118 20 1 0 1.646535 -2.359580 -0.967039 21 6 0 0.583038 -2.278568 0.968707 22 1 0 0.634033 -1.737211 1.917746 23 8 0 1.493864 -3.379522 0.889722 24 6 0 -1.476724 -0.432026 -0.711988 25 1 0 -0.750532 -0.832064 -1.429195 26 6 0 -0.858211 -2.484212 0.507300 27 8 0 -1.513136 -1.205949 0.477050 28 6 0 -2.836224 -0.397477 -1.389936 29 1 0 -2.873703 0.108319 -2.356131 30 6 0 -3.942127 -0.880338 -0.882017 31 6 0 -5.040016 -1.375817 -0.394797 32 1 0 -5.400434 -2.384233 -0.552563 33 35 0 -6.222738 -0.340375 0.726234 34 1 0 0.462996 0.321355 1.016035 35 17 0 0.837916 3.663778 -0.572057 36 6 0 -1.009707 -3.337935 -0.749940 37 1 0 -2.067827 -3.476177 -0.983473 38 1 0 -0.518670 -2.905687 -1.626314 39 1 0 -0.555189 -4.313786 -0.563645 40 1 0 -1.373001 -3.007544 1.322964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094856 0.000000 3 H 1.093534 1.772936 0.000000 4 C 1.519002 2.153048 2.148393 0.000000 5 C 2.653231 2.925917 2.927690 1.528429 0.000000 6 H 3.084811 2.964750 3.497366 2.200327 1.089694 7 C 3.801798 4.277914 4.092379 2.355941 1.533253 8 H 4.679766 5.114741 4.803509 3.330049 2.207054 9 H 4.252749 4.603273 4.768360 2.757796 2.150483 10 C 3.656753 4.464849 3.845628 2.347436 2.408776 11 H 4.188966 5.052699 4.095054 3.091233 2.959302 12 O 2.403713 3.353062 2.657385 1.432795 2.336111 13 C 4.709320 5.536405 5.062059 3.420586 3.736833 14 H 5.075145 6.020572 5.300765 3.999464 4.496852 15 Br 6.421734 7.148821 6.701474 5.001331 4.778448 16 C 4.820822 5.512044 5.456795 3.601569 4.199074 17 H 4.805542 5.309026 5.548658 3.488545 3.867874 18 H 5.892643 6.586806 6.518015 4.695677 5.237475 19 C 4.276303 4.998383 4.989376 3.469003 4.554564 20 H 4.329130 5.202086 4.862599 3.730155 4.914323 21 C 3.880718 4.347117 4.804779 3.371909 4.597534 22 H 3.922664 4.169273 4.937882 3.259618 4.251923 23 O 5.198882 5.749970 6.040472 4.557396 5.672750 24 C 1.545277 2.160440 2.178937 2.516117 3.962824 25 H 2.138584 3.040588 2.511732 2.670377 4.143677 26 C 3.592937 3.966212 4.490792 3.716079 5.149321 27 O 2.410066 2.607758 3.354380 2.941981 4.359571 28 C 2.516534 2.802041 2.691898 3.853942 5.160157 29 H 2.870898 3.288796 2.607489 4.223953 5.406618 30 C 3.517769 3.468116 3.825190 4.853152 6.135722 31 C 4.673446 4.436407 5.042205 5.972863 7.220019 32 H 5.542234 5.397064 5.939253 6.761154 8.087189 33 Br 5.485068 4.878478 5.839971 6.799569 7.788263 34 H 2.128910 2.464752 3.041081 1.101536 2.100804 35 Cl 3.252539 3.526966 2.869020 2.802226 1.831101 36 C 4.355210 4.922129 5.010554 4.639525 6.145275 37 H 4.640211 5.086368 5.222407 5.230196 6.754604 38 H 4.136131 4.902771 4.607026 4.374462 5.862367 39 H 5.337217 5.901514 6.023952 5.433761 6.890584 40 H 4.359887 4.505086 5.319338 4.534696 5.882110 6 7 8 9 10 6 H 0.000000 7 C 2.215779 0.000000 8 H 2.737823 1.088718 0.000000 9 H 2.429491 1.095364 1.765164 0.000000 10 C 3.382010 1.548247 2.209040 2.197070 0.000000 11 H 3.995845 2.177744 2.381740 3.039042 1.095349 12 O 3.304629 2.383294 3.268118 2.958960 1.436331 13 C 4.562941 2.634248 3.217405 2.717456 1.536585 14 H 5.420358 3.532696 4.045172 3.772144 2.147174 15 Br 5.458156 3.294614 3.277303 3.217770 2.858256 16 C 4.791770 3.316879 4.117163 2.935910 2.631865 17 H 4.238296 3.016802 3.829064 2.318436 2.881141 18 H 5.803820 4.217932 4.883255 3.757876 3.523373 19 C 5.150409 4.140249 5.103156 3.908712 3.281260 20 H 5.660030 4.553359 5.465220 4.557071 3.387612 21 C 4.947682 4.583891 5.644670 4.241597 4.087976 22 H 4.384694 4.281905 5.328371 3.754057 4.168088 23 O 6.089894 5.329020 6.306361 4.894458 4.659211 24 C 4.424809 4.814459 5.794351 5.114946 4.304992 25 H 4.818750 4.703340 5.659065 5.069309 3.859759 26 C 5.469548 5.514717 6.599014 5.354840 4.973115 27 O 4.593669 5.095116 6.156359 5.091377 4.766603 28 C 5.555594 6.171459 7.086325 6.555581 5.655825 29 H 5.912435 6.418843 7.236905 6.960260 5.807785 30 C 6.363057 7.207493 8.156185 7.474536 6.801505 31 C 7.323168 8.320751 9.287755 8.497610 7.992701 32 H 8.227097 9.091791 10.091187 9.220762 8.661697 33 Br 7.643994 9.067128 9.969900 9.204119 9.037783 34 H 2.391489 2.637579 3.700197 2.579148 2.787603 35 Cl 2.367269 2.772979 2.844068 3.703874 3.320224 36 C 6.641827 6.425017 7.470641 6.407272 5.560887 37 H 7.197463 7.218767 8.265326 7.255483 6.404705 38 H 6.514925 6.064866 7.053238 6.199179 5.007991 39 H 7.380893 6.985990 8.021165 6.855243 6.081461 40 H 6.036483 6.291462 7.379313 5.999768 5.909953 11 12 13 14 15 11 H 0.000000 12 O 2.054591 0.000000 13 C 2.139201 2.409583 0.000000 14 H 2.351281 2.727722 1.091829 0.000000 15 Br 3.019285 4.165978 1.999489 2.486654 0.000000 16 C 3.520669 2.976785 1.530345 2.153322 2.897716 17 H 3.890478 3.281012 2.178922 3.071162 3.150782 18 H 4.271973 3.998775 2.135399 2.486653 2.899731 19 C 4.151644 2.910058 2.556760 2.748877 4.304294 20 H 4.037761 2.861177 2.716350 2.483893 4.567635 21 C 5.062830 3.397274 3.753241 4.116219 5.471958 22 H 5.229864 3.637491 3.971586 4.581800 5.483031 23 O 5.570363 4.255874 3.841283 4.034052 5.342753 24 C 4.894388 2.896061 4.957771 5.119109 6.878472 25 H 4.355014 2.462033 4.346530 4.313915 6.319428 26 C 5.838204 3.905734 4.915636 5.115407 6.783564 27 O 5.577323 3.528555 5.150420 5.456716 7.026157 28 C 6.094434 4.223778 6.373698 6.417274 8.302978 29 H 6.054440 4.405006 6.632287 6.566761 8.521202 30 C 7.322634 5.382808 7.443494 7.530011 9.382241 31 C 8.568651 6.592523 8.573093 8.687785 10.508335 32 H 9.253616 7.263206 9.095634 9.138984 11.059193 33 Br 9.639874 7.707457 9.778968 10.048947 11.614609 34 H 3.748964 2.082776 3.457271 4.165090 5.019129 35 Cl 3.259639 3.233601 4.849548 5.370584 5.718718 36 C 6.251561 4.443922 5.365826 5.249063 7.293317 37 H 7.047576 5.171525 6.356219 6.225354 8.313121 38 H 5.556309 3.892344 4.843436 4.562318 6.797341 39 H 6.797185 5.135230 5.616463 5.448263 7.431962 40 H 6.830380 4.902979 5.802970 6.073119 7.577980 16 17 18 19 20 16 C 0.000000 17 H 1.094960 0.000000 18 H 1.094503 1.751984 0.000000 19 C 1.527076 2.170531 2.125223 0.000000 20 H 2.221459 3.091143 2.696486 1.090288 0.000000 21 C 2.632657 2.717509 3.284352 1.473020 2.210137 22 H 2.803941 2.441257 3.505210 2.192649 3.120014 23 O 2.497379 2.832183 2.648462 1.437363 2.123947 24 C 4.790713 4.966643 5.754373 3.793657 3.679030 25 H 4.303505 4.709615 5.199823 3.259266 2.879726 26 C 4.032588 4.182580 4.711779 2.677295 2.909117 27 O 4.561495 4.563751 5.449199 3.456899 3.660571 28 C 6.266508 6.480914 7.195311 5.174072 4.911600 29 H 6.755670 7.060011 7.687936 5.747018 5.334103 30 C 7.143704 7.275400 8.032211 5.951071 5.781741 31 C 8.131996 8.200502 8.975832 6.883139 6.782714 32 H 8.558474 8.688384 9.316409 7.206945 7.059190 33 Br 9.333691 9.210145 10.237517 8.235730 8.298785 34 H 3.173133 2.848236 4.237517 2.991382 3.538469 35 Cl 5.678280 5.530996 6.687739 5.984695 6.090215 36 C 4.640104 5.097626 5.162315 3.123750 2.839002 37 H 5.692473 6.099997 6.249367 4.189792 3.878600 38 H 4.396163 5.025629 4.943224 2.956661 2.328301 39 H 4.716367 5.223883 5.015973 3.210417 2.971402 40 H 4.749262 4.744268 5.330789 3.468046 3.844681 21 22 23 24 25 21 C 0.000000 22 H 1.093774 0.000000 23 O 1.431063 2.119747 0.000000 24 C 3.236831 3.615841 4.480804 0.000000 25 H 3.101728 3.733406 4.111475 1.096253 0.000000 26 C 1.527215 2.184986 2.545602 2.465905 2.547783 27 O 2.405449 2.639731 3.733198 1.419189 2.086894 28 C 4.559940 4.977784 5.730541 1.519556 2.130850 29 H 5.357316 5.828912 6.463454 2.224124 2.500277 30 C 5.085012 5.432692 6.239790 2.511594 3.238520 31 C 5.856009 6.137858 6.953878 3.699784 4.445821 32 H 6.174736 6.552546 7.113518 4.385434 4.979890 33 Br 7.080535 7.098322 8.295125 4.959994 5.901922 34 H 2.603123 2.253892 3.843844 2.704840 2.963473 35 Cl 6.144135 5.950745 7.223236 4.706670 4.844631 36 C 2.571545 3.518629 2.993007 2.943443 2.609205 37 H 3.503192 4.329102 4.025400 3.112870 2.987518 38 H 2.888109 3.905691 3.256570 2.805862 2.095836 39 H 2.790300 3.769654 2.680251 3.992404 3.593010 40 H 2.117308 2.448612 2.923181 3.284065 3.562943 26 27 28 29 30 26 C 0.000000 27 O 1.436592 0.000000 28 C 3.444778 2.426897 0.000000 29 H 4.356909 3.406664 1.091223 0.000000 30 C 3.743414 2.802335 1.309258 2.071711 0.000000 31 C 4.419254 3.637012 2.608476 3.277561 1.299324 32 H 4.665307 4.190411 3.350158 3.981212 2.120589 33 Br 5.781186 4.794963 3.993734 4.573658 2.842397 34 H 3.142547 2.555046 4.146115 4.748731 4.944873 35 Cl 6.468356 5.508386 5.537330 5.440617 6.602566 36 C 1.527235 2.510838 3.520235 4.234501 3.828356 37 H 2.160918 2.755856 3.199068 3.922020 3.203385 38 H 2.201190 2.881356 3.423164 3.893976 4.046736 39 H 2.141515 3.414580 4.606881 5.305047 4.833350 40 H 1.097357 1.995232 4.038972 5.049401 3.998419 31 32 33 34 35 31 C 0.000000 32 H 1.082448 0.000000 33 Br 1.930721 2.547324 0.000000 34 H 5.929079 6.645338 6.724650 0.000000 35 Cl 7.744612 8.688833 8.220197 3.719461 0.000000 36 C 4.496601 4.497442 6.191942 4.321797 7.243572 37 H 3.686728 3.533313 5.479018 4.982403 7.719557 38 H 4.929473 5.025582 6.682193 4.284796 6.790409 39 H 5.364126 5.215333 7.040802 5.001661 8.098292 40 H 4.365803 4.486238 5.566851 3.814008 7.279134 36 37 38 39 40 36 C 0.000000 37 H 1.092367 0.000000 38 H 1.093612 1.771607 0.000000 39 H 1.092509 1.779302 1.764466 0.000000 40 H 2.130275 2.453987 3.072214 2.436058 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858950 -1.304712 0.282603 2 1 0 -1.500314 -1.707137 -0.508228 3 1 0 -0.837112 -2.025204 1.104935 4 6 0 0.548524 -1.097901 -0.249950 5 6 0 1.355071 -2.263932 -0.820867 6 1 0 1.017657 -2.579182 -1.807884 7 6 0 2.767496 -1.667728 -0.799424 8 1 0 3.556619 -2.417783 -0.796303 9 1 0 2.898837 -1.046179 -1.691752 10 6 0 2.758017 -0.807420 0.487763 11 1 0 3.200342 -1.373654 1.314513 12 8 0 1.374443 -0.583401 0.801740 13 6 0 3.464836 0.555688 0.429152 14 1 0 3.536921 0.949761 1.444830 15 35 0 5.372189 0.209721 -0.061019 16 6 0 2.884681 1.632643 -0.490382 17 1 0 2.783408 1.262700 -1.515967 18 1 0 3.602303 2.458050 -0.531083 19 6 0 1.561482 2.209913 0.007479 20 1 0 1.457649 2.261843 1.091569 21 6 0 0.338839 2.219877 -0.814004 22 1 0 0.411640 1.763430 -1.805316 23 8 0 1.131850 3.402424 -0.670272 24 6 0 -1.454189 0.036870 0.766061 25 1 0 -0.748225 0.454742 1.493225 26 6 0 -1.098294 2.233012 -0.297419 27 8 0 -1.614472 0.893551 -0.353986 28 6 0 -2.777102 -0.196331 1.476391 29 1 0 -2.726379 -0.777650 2.398488 30 6 0 -3.945137 0.203728 1.040728 31 6 0 -5.105776 0.615522 0.626498 32 1 0 -5.563666 1.563975 0.876436 33 35 0 -6.213713 -0.449259 -0.542432 34 1 0 0.489603 -0.366121 -1.071174 35 17 0 1.269311 -3.763642 0.226246 36 6 0 -1.292437 2.964047 1.029361 37 1 0 -2.350025 2.969344 1.302754 38 1 0 -0.727396 2.519305 1.853327 39 1 0 -0.949489 3.994584 0.911220 40 1 0 -1.694257 2.760710 -1.052770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3510657 0.0730587 0.0631727 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2763.4671816081 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.37D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Lowest energy guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003321 -0.000230 -0.001667 Ang= -0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011039 0.000559 0.005627 Ang= 1.42 deg. 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) = -6412.22742966 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0063 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 0.000748770 -0.000510010 -0.000257724 2 1 0.000078950 0.000293022 0.000194422 3 1 -0.000239868 -0.000094712 -0.000304964 4 6 -0.000673688 0.001015964 0.001988508 5 6 0.000419490 0.000340515 -0.000622089 6 1 0.000135067 -0.000199418 0.000288725 7 6 -0.000949189 -0.000796815 -0.001382949 8 1 0.000090624 0.000297302 0.000106320 9 1 0.000072211 0.000047193 0.000139989 10 6 0.001012227 0.001108374 0.001549883 11 1 -0.000121989 0.000109390 -0.000004632 12 8 -0.000143558 -0.001897740 -0.001462714 13 6 -0.000193035 0.000210654 -0.000411944 14 1 0.000274094 0.000089726 -0.000092490 15 35 -0.000616701 -0.000263007 -0.000019028 16 6 -0.001104547 0.000212451 -0.000338464 17 1 -0.000065754 -0.000306549 0.000232232 18 1 0.000177764 -0.000092196 -0.000146793 19 6 0.000455685 0.001091327 -0.000161685 20 1 0.000099971 -0.000156548 0.000266951 21 6 -0.000200873 0.002686314 0.001000609 22 1 -0.000047084 -0.000434128 -0.000156726 23 8 0.000283726 -0.002602567 0.000313635 24 6 0.000801374 0.002812778 -0.002390191 25 1 -0.000393138 0.000045713 0.000451136 26 6 0.001353954 -0.001803628 -0.000959288 27 8 -0.001645632 -0.000085693 0.000662855 28 6 -0.000181389 0.000618262 0.000998519 29 1 0.000285679 -0.000186064 -0.000122704 30 6 0.000268068 -0.000511944 0.000395021 31 6 -0.000121021 0.000362141 0.000219627 32 1 -0.000042309 0.000072584 -0.000398806 33 35 0.000379788 -0.000286227 -0.000149354 34 1 -0.000219218 0.000259498 -0.000561323 35 17 -0.000107507 -0.000452489 0.000441255 36 6 0.000042498 -0.000305390 0.000782328 37 1 0.000085978 -0.000233548 0.000008685 38 1 -0.000195600 -0.000299133 0.000313386 39 1 0.000006914 -0.000295539 -0.000332957 40 1 0.000189268 0.000140138 -0.000077259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812778 RMS 0.000760116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002455456 RMS 0.000440015 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00391 0.00398 0.00444 0.00474 Eigenvalues --- 0.00529 0.00543 0.00799 0.01220 0.01749 Eigenvalues --- 0.01927 0.02003 0.02208 0.02262 0.02369 Eigenvalues --- 0.02756 0.02920 0.02996 0.03410 0.03619 Eigenvalues --- 0.03753 0.03797 0.04005 0.04187 0.04252 Eigenvalues --- 0.04556 0.04764 0.04840 0.04975 0.05148 Eigenvalues --- 0.05256 0.05442 0.05499 0.05870 0.05917 Eigenvalues --- 0.06592 0.06724 0.06945 0.07363 0.07566 Eigenvalues --- 0.07863 0.07918 0.08012 0.08169 0.08557 Eigenvalues --- 0.08793 0.09734 0.09850 0.10682 0.11012 Eigenvalues --- 0.11907 0.12752 0.14276 0.14615 0.14706 Eigenvalues --- 0.15413 0.15500 0.15805 0.15975 0.15997 Eigenvalues --- 0.16006 0.16103 0.16431 0.17541 0.18076 Eigenvalues --- 0.18398 0.18501 0.19795 0.20231 0.21066 Eigenvalues --- 0.21321 0.21877 0.22044 0.23382 0.25408 Eigenvalues --- 0.26005 0.26860 0.27905 0.28055 0.28217 Eigenvalues --- 0.28464 0.28732 0.29156 0.29785 0.30015 Eigenvalues --- 0.30165 0.30638 0.31193 0.31376 0.31610 Eigenvalues --- 0.31834 0.31949 0.32024 0.32157 0.32334 Eigenvalues --- 0.32569 0.32639 0.32731 0.32816 0.32907 Eigenvalues --- 0.33208 0.33550 0.34040 0.34060 0.34135 Eigenvalues --- 0.34147 0.34355 0.34615 0.35219 0.36460 Eigenvalues --- 0.37555 0.40872 0.65826 0.67617 RFO step: Lambda=-4.62031679D-04 EMin= 1.98452530D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.04707990 RMS(Int)= 0.00107470 Iteration 2 RMS(Cart)= 0.00197092 RMS(Int)= 0.00005547 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00005546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06898 0.00020 0.00000 -0.00013 -0.00013 2.06884 R2 2.06648 0.00021 0.00000 -0.00077 -0.00078 2.06570 R3 2.87050 -0.00086 0.00000 -0.00355 -0.00349 2.86700 R4 2.92015 -0.00074 0.00000 -0.00189 -0.00188 2.91827 R5 2.88831 -0.00048 0.00000 0.00035 0.00035 2.88867 R6 2.70759 0.00120 0.00000 0.00654 0.00653 2.71412 R7 2.08160 -0.00061 0.00000 -0.00445 -0.00445 2.07715 R8 2.05922 0.00015 0.00000 -0.00104 -0.00105 2.05818 R9 2.89743 -0.00077 0.00000 -0.00264 -0.00263 2.89480 R10 3.46028 -0.00061 0.00000 -0.00091 -0.00091 3.45937 R11 2.05738 0.00028 0.00000 -0.00042 -0.00042 2.05696 R12 2.06994 0.00011 0.00000 0.00022 0.00022 2.07015 R13 2.92576 -0.00091 0.00000 -0.00628 -0.00628 2.91948 R14 2.06991 0.00002 0.00000 -0.00145 -0.00145 2.06846 R15 2.71427 0.00061 0.00000 0.00316 0.00319 2.71746 R16 2.90372 -0.00017 0.00000 -0.00248 -0.00245 2.90128 R17 2.06326 0.00007 0.00000 -0.00130 -0.00130 2.06196 R18 3.77849 -0.00066 0.00000 -0.00347 -0.00347 3.77502 R19 2.89193 0.00041 0.00000 0.00033 0.00034 2.89227 R20 2.06917 0.00010 0.00000 -0.00011 -0.00011 2.06907 R21 2.06831 0.00018 0.00000 -0.00049 -0.00049 2.06782 R22 2.88576 -0.00098 0.00000 -0.00366 -0.00370 2.88205 R23 2.06035 -0.00025 0.00000 -0.00184 -0.00184 2.05851 R24 2.78361 -0.00078 0.00000 -0.00516 -0.00520 2.77840 R25 2.71622 0.00169 0.00000 0.00488 0.00490 2.72112 R26 2.06693 -0.00035 0.00000 -0.00187 -0.00187 2.06507 R27 2.70432 0.00129 0.00000 0.00774 0.00775 2.71207 R28 2.88602 -0.00010 0.00000 0.00024 0.00019 2.88621 R29 2.07162 -0.00057 0.00000 -0.00272 -0.00272 2.06890 R30 2.68188 0.00211 0.00000 0.00882 0.00879 2.69066 R31 2.87154 -0.00095 0.00000 -0.00363 -0.00363 2.86792 R32 2.71476 0.00246 0.00000 0.00623 0.00620 2.72097 R33 2.88606 0.00000 0.00000 -0.00239 -0.00240 2.88366 R34 2.07370 -0.00021 0.00000 -0.00219 -0.00219 2.07151 R35 2.06211 0.00001 0.00000 0.00000 0.00000 2.06211 R36 2.47414 -0.00025 0.00000 -0.00057 -0.00057 2.47357 R37 2.45537 -0.00036 0.00000 -0.00013 -0.00013 2.45524 R38 2.04553 0.00001 0.00000 -0.00028 -0.00028 2.04525 R39 3.64853 -0.00047 0.00000 -0.00113 -0.00113 3.64740 R40 2.06427 -0.00006 0.00000 -0.00009 -0.00009 2.06419 R41 2.06663 -0.00046 0.00000 -0.00068 -0.00068 2.06595 R42 2.06454 0.00021 0.00000 0.00006 0.00006 2.06460 A1 1.88883 -0.00009 0.00000 -0.00040 -0.00039 1.88844 A2 1.91728 -0.00028 0.00000 -0.00105 -0.00110 1.91618 A3 1.89594 0.00067 0.00000 0.00254 0.00255 1.89849 A4 1.91224 0.00060 0.00000 0.00271 0.00274 1.91498 A5 1.92244 -0.00040 0.00000 -0.00430 -0.00433 1.91811 A6 1.92666 -0.00049 0.00000 0.00046 0.00049 1.92715 A7 2.11302 -0.00021 0.00000 0.00076 0.00075 2.11378 A8 1.90251 -0.00022 0.00000 -0.00617 -0.00609 1.89642 A9 1.87786 0.00007 0.00000 -0.00266 -0.00269 1.87517 A10 1.81722 0.00047 0.00000 0.00332 0.00326 1.82048 A11 1.83026 0.00012 0.00000 0.00425 0.00427 1.83452 A12 1.91719 -0.00024 0.00000 0.00109 0.00104 1.91823 A13 1.97757 0.00005 0.00000 -0.00306 -0.00304 1.97453 A14 1.75609 -0.00015 0.00000 0.00201 0.00200 1.75809 A15 1.96764 -0.00005 0.00000 0.00100 0.00097 1.96861 A16 1.99369 -0.00004 0.00000 -0.00473 -0.00473 1.98896 A17 1.84058 0.00000 0.00000 0.00116 0.00117 1.84174 A18 1.93224 0.00020 0.00000 0.00367 0.00368 1.93591 A19 1.98215 -0.00019 0.00000 -0.00165 -0.00165 1.98049 A20 1.89622 -0.00022 0.00000 0.00058 0.00059 1.89681 A21 1.79472 0.00054 0.00000 0.00484 0.00483 1.79955 A22 1.88215 0.00005 0.00000 -0.00308 -0.00309 1.87907 A23 1.96586 -0.00005 0.00000 0.00158 0.00160 1.96747 A24 1.94197 -0.00013 0.00000 -0.00206 -0.00208 1.93989 A25 1.91537 -0.00005 0.00000 0.00080 0.00081 1.91618 A26 1.84866 0.00035 0.00000 0.00033 0.00031 1.84897 A27 2.04700 -0.00032 0.00000 0.00226 0.00223 2.04923 A28 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-0.00053 0.00000 -0.00174 -0.00177 1.87243 A66 2.08423 0.00189 0.00000 0.01054 0.01032 2.09455 A67 2.02228 -0.00021 0.00000 -0.00223 -0.00252 2.01976 A68 2.18248 -0.00009 0.00000 0.00054 0.00025 2.18272 A69 2.07765 0.00030 0.00000 0.00334 0.00305 2.08070 A70 2.19192 -0.00022 0.00000 -0.00271 -0.00271 2.18920 A71 2.13037 0.00008 0.00000 0.00152 0.00152 2.13189 A72 1.96089 0.00014 0.00000 0.00119 0.00119 1.96208 A73 1.92071 0.00010 0.00000 0.00135 0.00135 1.92207 A74 1.97600 0.00006 0.00000 -0.00077 -0.00077 1.97523 A75 1.89406 0.00049 0.00000 0.00286 0.00286 1.89692 A76 1.88981 -0.00007 0.00000 -0.00019 -0.00019 1.88962 A77 1.90329 -0.00032 0.00000 -0.00238 -0.00238 1.90091 A78 1.87852 -0.00029 0.00000 -0.00103 -0.00103 1.87749 A79 3.14227 0.00042 0.00000 0.01278 0.01284 3.15511 A80 3.15977 0.00045 0.00000 0.01361 0.01341 3.17319 D1 -1.02773 -0.00002 0.00000 -0.00678 -0.00680 -1.03453 D2 -3.13222 -0.00031 0.00000 -0.00640 -0.00641 -3.13863 D3 1.07275 0.00006 0.00000 -0.00276 -0.00278 1.06997 D4 1.04501 0.00007 0.00000 -0.00626 -0.00628 1.03873 D5 -1.05948 -0.00022 0.00000 -0.00588 -0.00589 -1.06537 D6 -3.13770 0.00014 0.00000 -0.00224 -0.00226 -3.13996 D7 -3.11812 -0.00036 0.00000 -0.00955 -0.00958 -3.12769 D8 1.06057 -0.00065 0.00000 -0.00917 -0.00918 1.05140 D9 -1.01764 -0.00029 0.00000 -0.00553 -0.00556 -1.02320 D10 -3.05941 0.00001 0.00000 -0.00620 -0.00621 -3.06562 D11 -0.95726 0.00003 0.00000 -0.00537 -0.00543 -0.96269 D12 1.17796 -0.00018 0.00000 -0.01313 -0.01314 1.16482 D13 1.15781 -0.00005 0.00000 -0.00474 -0.00474 1.15307 D14 -3.02323 -0.00003 0.00000 -0.00391 -0.00396 -3.02719 D15 -0.88801 -0.00024 0.00000 -0.01167 -0.01167 -0.89968 D16 -0.95619 -0.00021 0.00000 -0.00561 -0.00565 -0.96183 D17 1.14595 -0.00019 0.00000 -0.00478 -0.00486 1.14109 D18 -3.00201 -0.00040 0.00000 -0.01254 -0.01258 -3.01459 D19 1.29674 0.00019 0.00000 0.02591 0.02589 1.32262 D20 -2.85067 0.00008 0.00000 0.02001 0.01998 -2.83069 D21 -0.79211 0.00020 0.00000 0.02588 0.02586 -0.76626 D22 -2.84095 0.00016 0.00000 0.02099 0.02101 -2.81994 D23 -0.70518 0.00004 0.00000 0.01509 0.01511 -0.69007 D24 1.35338 0.00016 0.00000 0.02096 0.02099 1.37437 D25 -0.82680 0.00014 0.00000 0.02529 0.02528 -0.80152 D26 1.30898 0.00002 0.00000 0.01939 0.01938 1.32836 D27 -2.91565 0.00014 0.00000 0.02526 0.02525 -2.89039 D28 2.79814 -0.00017 0.00000 -0.01985 -0.01986 2.77828 D29 0.52050 -0.00009 0.00000 -0.01915 -0.01915 0.50134 D30 -1.43152 -0.00035 0.00000 -0.02607 -0.02607 -1.45759 D31 2.75185 0.00012 0.00000 -0.00015 -0.00017 2.75168 D32 -1.43700 -0.00010 0.00000 -0.00471 -0.00472 -1.44173 D33 0.62246 -0.00007 0.00000 -0.00437 -0.00440 0.61806 D34 -1.40690 0.00006 0.00000 -0.00490 -0.00490 -1.41180 D35 0.68743 -0.00016 0.00000 -0.00945 -0.00945 0.67798 D36 2.74689 -0.00014 0.00000 -0.00911 -0.00913 2.73776 D37 0.66751 0.00018 0.00000 -0.00396 -0.00397 0.66355 D38 2.76184 -0.00004 0.00000 -0.00852 -0.00852 2.75332 D39 -1.46188 -0.00001 0.00000 -0.00818 -0.00820 -1.47008 D40 1.68714 0.00006 0.00000 -0.00452 -0.00453 1.68261 D41 -0.33806 0.00009 0.00000 -0.00574 -0.00573 -0.34379 D42 -2.44805 0.00016 0.00000 -0.00028 -0.00028 -2.44832 D43 -0.45324 -0.00003 0.00000 -0.00649 -0.00650 -0.45974 D44 -2.47843 0.00001 0.00000 -0.00770 -0.00771 -2.48614 D45 1.69476 0.00007 0.00000 -0.00224 -0.00225 1.69251 D46 -2.56909 0.00003 0.00000 -0.00212 -0.00214 -2.57123 D47 1.68889 0.00007 0.00000 -0.00334 -0.00335 1.68555 D48 -0.42110 0.00014 0.00000 0.00212 0.00211 -0.41898 D49 -0.11116 0.00002 0.00000 0.01520 0.01518 -0.09597 D50 -2.15997 -0.00002 0.00000 0.01384 0.01382 -2.14615 D51 2.09809 -0.00021 0.00000 0.01482 0.01479 2.11288 D52 -2.95681 0.00018 0.00000 0.00307 0.00305 -2.95377 D53 -1.02499 0.00017 0.00000 0.00364 0.00362 -1.02137 D54 1.14575 -0.00019 0.00000 0.00101 0.00098 1.14673 D55 -0.78944 0.00012 0.00000 0.00694 0.00692 -0.78251 D56 1.14238 0.00011 0.00000 0.00750 0.00750 1.14988 D57 -2.97006 -0.00025 0.00000 0.00488 0.00486 -2.96520 D58 1.23774 0.00001 0.00000 0.00544 0.00544 1.24318 D59 -3.11363 0.00000 0.00000 0.00601 0.00601 -3.10762 D60 -0.94289 -0.00036 0.00000 0.00338 0.00338 -0.93951 D61 -0.95206 0.00022 0.00000 -0.00877 -0.00879 -0.96085 D62 -2.97753 0.00029 0.00000 -0.00515 -0.00517 -2.98270 D63 1.23782 0.00030 0.00000 -0.00351 -0.00354 1.23427 D64 -3.12493 -0.00011 0.00000 -0.01050 -0.01050 -3.13543 D65 1.13279 -0.00003 0.00000 -0.00687 -0.00688 1.12591 D66 -0.93506 -0.00002 0.00000 -0.00524 -0.00526 -0.94031 D67 1.19696 -0.00002 0.00000 -0.00989 -0.00990 1.18706 D68 -0.82851 0.00006 0.00000 -0.00627 -0.00628 -0.83480 D69 -2.89636 0.00007 0.00000 -0.00463 -0.00466 -2.90101 D70 0.57425 0.00015 0.00001 0.02714 0.02714 0.60139 D71 -2.17617 0.00032 0.00001 0.02455 0.02459 -2.15158 D72 2.92610 -0.00010 0.00001 0.02122 0.02126 2.94735 D73 2.76820 0.00033 0.00001 0.03496 0.03493 2.80314 D74 0.01779 0.00051 0.00001 0.03237 0.03238 0.05016 D75 -1.16313 0.00008 0.00001 0.02904 0.02905 -1.13409 D76 -1.49922 0.00010 0.00001 0.03099 0.03098 -1.46825 D77 2.03354 0.00028 0.00001 0.02840 0.02842 2.06197 D78 0.85263 -0.00015 0.00001 0.02506 0.02509 0.87771 D79 0.02836 -0.00002 0.00000 -0.00142 -0.00148 0.02688 D80 2.68635 0.00008 0.00000 0.01129 0.01118 2.69754 D81 -2.71011 0.00015 0.00000 -0.00433 -0.00434 -2.71445 D82 -0.05212 0.00025 0.00000 0.00838 0.00832 -0.04380 D83 -1.73672 -0.00020 -0.00001 -0.02090 -0.02088 -1.75760 D84 0.55228 0.00057 -0.00001 -0.01251 -0.01250 0.53978 D85 2.62149 0.00010 -0.00001 -0.01624 -0.01622 2.60526 D86 0.94018 -0.00012 -0.00001 -0.00823 -0.00826 0.93192 D87 -3.05400 0.00065 -0.00001 0.00016 0.00012 -3.05388 D88 -0.98479 0.00018 -0.00001 -0.00357 -0.00360 -0.98840 D89 -2.98229 -0.00018 -0.00001 -0.01679 -0.01677 -2.99906 D90 -0.69329 0.00059 -0.00001 -0.00840 -0.00839 -0.70168 D91 1.37592 0.00012 -0.00001 -0.01213 -0.01211 1.36381 D92 -2.26192 0.00032 0.00000 0.02334 0.02337 -2.23855 D93 -0.21012 0.00028 0.00000 0.02636 0.02634 -0.18378 D94 1.89572 0.00035 0.00000 0.02865 0.02865 1.92437 D95 1.11927 -0.00032 -0.00001 -0.03774 -0.03786 1.08141 D96 -1.97921 -0.00047 -0.00001 -0.08334 -0.08324 -2.06246 D97 -0.91441 -0.00013 -0.00001 -0.04229 -0.04242 -0.95683 D98 2.27029 -0.00029 -0.00001 -0.08789 -0.08780 2.18249 D99 -3.05554 0.00005 -0.00001 -0.04070 -0.04080 -3.09634 D100 0.12916 -0.00010 -0.00001 -0.08630 -0.08618 0.04298 D101 1.57067 -0.00041 0.00000 -0.02026 -0.02037 1.55030 D102 -0.70795 -0.00068 0.00000 -0.02845 -0.02852 -0.73647 D103 -2.74853 -0.00056 0.00000 -0.02490 -0.02498 -2.77351 D104 3.09375 -0.00003 0.00000 -0.01281 -0.01276 3.08100 D105 -1.07200 0.00000 0.00000 -0.01261 -0.01255 -1.08456 D106 1.01236 0.00001 0.00000 -0.01244 -0.01239 0.99997 D107 -0.96375 -0.00019 0.00000 -0.00309 -0.00314 -0.96689 D108 1.15368 -0.00016 0.00000 -0.00289 -0.00294 1.15074 D109 -3.04515 -0.00015 0.00000 -0.00272 -0.00277 -3.04792 D110 1.03422 0.00005 0.00000 -0.00789 -0.00790 1.02633 D111 -3.13153 0.00008 0.00000 -0.00769 -0.00769 -3.13923 D112 -1.04717 0.00008 0.00000 -0.00752 -0.00753 -1.05470 D113 -1.58550 -0.00014 0.00002 0.00669 0.00688 -1.57862 D114 1.55737 -0.00008 0.00001 0.01371 0.01389 1.57126 D115 1.59001 -0.00047 0.00002 -0.04559 -0.04574 1.54427 D116 -1.55031 -0.00041 0.00001 -0.03857 -0.03873 -1.58904 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.399598 0.001800 NO RMS Displacement 0.047545 0.001200 NO Predicted change in Energy=-2.443542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005963 1.029573 -0.346708 2 1 0 -1.660066 1.435043 0.431944 3 1 0 -1.076269 1.678378 -1.223651 4 6 0 0.426540 0.996176 0.151860 5 6 0 1.139113 2.274393 0.593527 6 1 0 0.817638 2.626998 1.572583 7 6 0 2.600414 1.817294 0.545966 8 1 0 3.308495 2.638137 0.447674 9 1 0 2.832761 1.287502 1.476239 10 6 0 2.627941 0.857151 -0.664056 11 1 0 2.971953 1.392848 -1.554443 12 8 0 1.262697 0.464950 -0.888074 13 6 0 3.471195 -0.419271 -0.534504 14 1 0 3.544545 -0.885485 -1.518300 15 35 0 5.349554 0.148596 -0.160461 16 6 0 3.039375 -1.467960 0.493256 17 1 0 2.949485 -1.031808 1.493510 18 1 0 3.837782 -2.213532 0.556812 19 6 0 1.761782 -2.209650 0.114271 20 1 0 1.627918 -2.385634 -0.952367 21 6 0 0.574954 -2.245043 0.981379 22 1 0 0.632066 -1.686602 1.918963 23 8 0 1.473558 -3.362750 0.927145 24 6 0 -1.484566 -0.393953 -0.706327 25 1 0 -0.767157 -0.800356 -1.426589 26 6 0 -0.867626 -2.455886 0.526178 27 8 0 -1.528749 -1.177540 0.481678 28 6 0 -2.848100 -0.337970 -1.370301 29 1 0 -2.893282 0.207997 -2.314040 30 6 0 -3.937700 -0.888280 -0.897760 31 6 0 -5.026312 -1.452843 -0.468510 32 1 0 -5.353164 -2.454550 -0.715739 33 35 0 -6.250193 -0.551833 0.721310 34 1 0 0.454639 0.334674 1.029255 35 17 0 0.855076 3.675814 -0.549501 36 6 0 -1.025839 -3.332031 -0.713143 37 1 0 -2.084888 -3.482431 -0.934407 38 1 0 -0.546553 -2.911598 -1.601245 39 1 0 -0.563717 -4.302420 -0.517093 40 1 0 -1.377359 -2.965178 1.352279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094785 0.000000 3 H 1.093123 1.772294 0.000000 4 C 1.517152 2.150576 2.148456 0.000000 5 C 2.652352 2.926776 2.926651 1.528616 0.000000 6 H 3.092081 2.976714 3.507946 2.197951 1.089141 7 C 3.797806 4.279113 4.082749 2.356965 1.531863 8 H 4.672587 5.112170 4.789637 3.330046 2.204496 9 H 4.257402 4.614955 4.766834 2.762020 2.149786 10 C 3.651808 4.463427 3.835196 2.351853 2.409709 11 H 4.173058 5.040150 4.071737 3.089975 2.958073 12 O 2.399728 3.350533 2.656271 1.436253 2.341900 13 C 4.709497 5.540969 5.055144 3.427026 3.737230 14 H 5.074170 6.022979 5.292649 4.006499 4.497860 15 Br 6.418988 7.151270 6.690426 5.005198 4.776539 16 C 4.827834 5.524123 5.457631 3.607690 4.198364 17 H 4.825067 5.334814 5.561903 3.503998 3.875356 18 H 5.898810 6.599547 6.516510 4.701360 5.236949 19 C 4.285497 5.009366 4.996131 3.472983 4.552367 20 H 4.355203 5.227306 4.889009 3.754899 4.934021 21 C 3.871205 4.340532 4.793946 3.348975 4.570996 22 H 3.897950 4.148464 4.910959 3.219036 4.207536 23 O 5.202234 5.751838 6.044875 4.549457 5.656902 24 C 1.544284 2.161408 2.174600 2.514213 3.961487 25 H 2.138180 3.041125 2.506163 2.672816 4.143527 26 C 3.595761 3.971923 4.494171 3.705633 5.138782 27 O 2.414721 2.616354 3.356956 2.942275 4.364154 28 C 2.512247 2.793401 2.688225 3.849700 5.155476 29 H 2.847342 3.250676 2.579246 4.209882 5.383693 30 C 3.546393 3.514763 3.857684 4.868210 6.164452 31 C 4.726566 4.525739 5.096825 6.009671 7.282354 32 H 5.583318 5.484986 5.969162 6.787136 8.137981 33 Br 5.580632 5.010058 5.960387 6.877454 7.912378 34 H 2.123563 2.457553 3.037236 1.099180 2.102587 35 Cl 3.241479 3.508594 2.859078 2.802857 1.830620 36 C 4.377015 4.943527 5.036602 4.646613 6.150316 37 H 4.676286 5.121419 5.266395 5.248349 6.772723 38 H 4.161460 4.926160 4.635844 4.392151 5.878180 39 H 5.353015 5.917865 6.044160 5.431688 6.883863 40 H 4.356895 4.504318 5.318711 4.515240 5.861863 6 7 8 9 10 6 H 0.000000 7 C 2.210849 0.000000 8 H 2.733114 1.088496 0.000000 9 H 2.421621 1.095478 1.763089 0.000000 10 C 3.378181 1.544922 2.207036 2.192719 0.000000 11 H 3.992805 2.174836 2.381697 3.035706 1.094579 12 O 3.305656 2.382182 3.269901 2.954940 1.438018 13 C 4.556417 2.632089 3.215414 2.713625 1.535290 14 H 5.415451 3.529530 4.041866 3.767728 2.146317 15 Br 5.448319 3.292622 3.276212 3.210941 2.857068 16 C 4.782232 3.314869 4.115160 2.932835 2.629600 17 H 4.235314 3.022759 3.832904 2.322310 2.885593 18 H 5.795152 4.216486 4.881675 3.756682 3.518996 19 C 5.139187 4.135933 5.099463 3.902824 3.280442 20 H 5.670837 4.566765 5.479300 4.565272 3.405705 21 C 4.913776 4.560115 5.621613 4.221547 4.067656 22 H 4.331461 4.246976 5.294462 3.726172 4.138380 23 O 6.060025 5.314881 6.293452 4.875837 4.655329 24 C 4.429414 4.810916 5.787808 5.121543 4.298809 25 H 4.822174 4.699319 5.652171 5.073951 3.854281 26 C 5.456261 5.503432 6.587505 5.348686 4.961034 27 O 4.601099 5.101289 6.161127 5.107677 4.767678 28 C 5.557809 6.164702 7.075727 6.558745 5.649259 29 H 5.893075 6.399232 7.210735 6.951196 5.798945 30 C 6.408823 7.221594 8.170261 7.497270 6.797705 31 C 7.413697 8.360018 9.329765 8.547314 7.997618 32 H 8.314886 9.115917 10.115005 9.263751 8.641069 33 Br 7.796401 9.163884 10.080641 9.298018 9.095370 34 H 2.383636 2.652561 3.713310 2.600604 2.804198 35 Cl 2.367416 2.774951 2.844362 3.703903 3.331821 36 C 6.643265 6.422664 7.468390 6.404864 5.558936 37 H 7.213513 7.227077 8.274060 7.262696 6.412162 38 H 6.527652 6.072589 7.061092 6.206700 5.015896 39 H 7.368291 6.970847 8.006006 6.837885 6.068727 40 H 6.011570 6.272548 7.360209 5.985463 5.892218 11 12 13 14 15 11 H 0.000000 12 O 2.055869 0.000000 13 C 2.138526 2.405062 0.000000 14 H 2.349461 2.725379 1.091141 0.000000 15 Br 3.023961 4.163160 1.997652 2.484171 0.000000 16 C 3.518784 2.966615 1.530526 2.154260 2.894395 17 H 3.894801 3.279860 2.181793 3.073516 3.144726 18 H 4.267674 3.986606 2.131838 2.481086 2.894751 19 C 4.150556 2.899530 2.558996 2.756256 4.302198 20 H 4.055348 2.874604 2.727428 2.498837 4.571653 21 C 5.040858 3.363318 3.744270 4.112817 5.461695 22 H 5.198330 3.592538 3.960591 4.575926 5.472353 23 O 5.569487 4.241554 3.845912 4.050437 5.341889 24 C 4.875707 2.884129 4.958803 5.117897 6.877320 25 H 4.336753 2.451797 4.347950 4.313518 6.318049 26 C 5.821005 3.881968 4.908993 5.110118 6.775553 27 O 5.568573 3.516556 5.158201 5.461092 7.034347 28 C 6.074756 4.216145 6.374846 6.417756 8.300723 29 H 6.031736 4.401314 6.638282 6.578338 8.519729 30 C 7.306031 5.373589 7.432608 7.507934 9.373997 31 C 8.558589 6.588293 8.560388 8.653528 10.503242 32 H 9.209422 7.233449 9.057842 9.070573 11.028729 33 Br 9.695814 7.750322 9.803062 10.053063 11.654281 34 H 3.759268 2.084726 3.480429 4.186448 5.040857 35 Cl 3.271545 3.254294 4.859426 5.383053 5.726513 36 C 6.246167 4.436785 5.360914 5.246168 7.284631 37 H 7.051555 5.175934 6.357116 6.227004 8.309890 38 H 5.559706 3.896547 4.846847 4.566082 6.797406 39 H 6.783298 5.118714 5.599970 5.436513 7.409824 40 H 6.808666 4.873896 5.792242 6.065516 7.565403 16 17 18 19 20 16 C 0.000000 17 H 1.094904 0.000000 18 H 1.094244 1.750127 0.000000 19 C 1.525116 2.168006 2.122648 0.000000 20 H 2.219045 3.092199 2.681555 1.089315 0.000000 21 C 2.629733 2.715257 3.290486 1.470269 2.206325 22 H 2.806347 2.445445 3.522744 2.192430 3.118477 23 O 2.496051 2.816456 2.654695 1.439957 2.123946 24 C 4.801931 4.990687 5.764875 3.809057 3.703362 25 H 4.315228 4.732228 5.209262 3.279618 2.911078 26 C 4.030104 4.187370 4.711744 2.672842 2.901511 27 O 4.577362 4.593433 5.466131 3.468117 3.671583 28 C 6.277905 6.503447 7.206423 5.192125 4.939872 29 H 6.773934 7.083254 7.707972 5.780254 5.387238 30 C 7.137965 7.291920 8.020611 5.937535 5.763780 31 C 8.122840 8.224362 8.955562 6.854970 6.736690 32 H 8.536377 8.708556 9.281754 7.167380 6.985431 33 Br 9.337418 9.244499 10.225241 8.204182 8.260064 34 H 3.196505 2.882198 4.261715 3.003232 3.564195 35 Cl 5.684797 5.542756 6.693644 5.991778 6.123784 36 C 4.632076 5.095444 5.149625 3.116919 2.827600 37 H 5.688091 6.102888 6.237937 4.185279 3.871461 38 H 4.396579 5.033230 4.936284 2.960429 2.329379 39 H 4.694384 5.204039 4.988979 3.191590 2.943942 40 H 4.742059 4.741250 5.328736 3.457989 3.831312 21 22 23 24 25 21 C 0.000000 22 H 1.092786 0.000000 23 O 1.435166 2.121623 0.000000 24 C 3.242916 3.611540 4.498054 0.000000 25 H 3.112345 3.733092 4.138446 1.094814 0.000000 26 C 1.527317 2.186486 2.542502 2.480172 2.562065 27 O 2.411396 2.644628 3.739978 1.423838 2.088965 28 C 4.569970 4.974899 5.753632 1.517637 2.132439 29 H 5.376416 5.825453 6.505752 2.220713 2.514906 30 C 5.073068 5.427155 6.223745 2.509756 3.215546 31 C 5.839857 6.145885 6.916929 3.704291 4.414075 32 H 6.169820 6.584403 7.080114 4.383172 4.926776 33 Br 7.036848 7.077257 8.221919 4.977376 5.893974 34 H 2.582965 2.215540 3.836609 2.702528 2.968544 35 Cl 6.121978 5.907500 7.218337 4.696970 4.841180 36 C 2.572059 3.519100 2.989728 2.973682 2.642972 37 H 3.503729 4.329960 4.017740 3.154537 3.028561 38 H 2.893444 3.909172 3.267590 2.831834 2.129909 39 H 2.788331 3.769187 2.668200 4.019936 3.623951 40 H 2.113690 2.448198 2.909730 3.295535 3.575040 26 27 28 29 30 26 C 0.000000 27 O 1.439873 0.000000 28 C 3.464749 2.423921 0.000000 29 H 4.389351 3.405540 1.091222 0.000000 30 C 3.729658 2.790979 1.308955 2.073278 0.000000 31 C 4.392058 3.634775 2.607830 3.273253 1.299255 32 H 4.654289 4.206032 3.344204 3.961658 2.118931 33 Br 5.712752 4.768749 3.999351 4.589068 2.842923 34 H 3.128690 2.553520 4.137440 4.733102 4.949914 35 Cl 6.459299 5.504635 5.522472 5.402735 6.627439 36 C 1.525968 2.514428 3.566076 4.310686 3.805909 37 H 2.160747 2.761722 3.264986 4.021958 3.188084 38 H 2.199248 2.882748 3.460349 3.968260 4.011058 39 H 2.142536 3.419606 4.654378 5.385142 4.815083 40 H 1.096198 1.994120 4.059279 5.080252 3.991433 31 32 33 34 35 31 C 0.000000 32 H 1.082299 0.000000 33 Br 1.930123 2.547568 0.000000 34 H 5.956454 6.674979 6.770192 0.000000 35 Cl 7.803872 8.726468 8.364976 3.716993 0.000000 36 C 4.426622 4.415396 6.089420 4.321168 7.257721 37 H 3.603924 3.433072 5.355331 4.987530 7.748033 38 H 4.845544 4.908820 6.595018 4.296534 6.816504 39 H 5.295017 5.137401 6.923623 4.993084 8.103471 40 H 4.349401 4.510484 5.474201 3.788085 7.259705 36 37 38 39 40 36 C 0.000000 37 H 1.092320 0.000000 38 H 1.093254 1.771157 0.000000 39 H 1.092541 1.777778 1.763538 0.000000 40 H 2.126997 2.448894 3.068618 2.438192 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815974 -1.381136 0.252693 2 1 0 -1.445173 -1.796695 -0.541015 3 1 0 -0.773637 -2.106178 1.069664 4 6 0 0.581891 -1.127593 -0.279698 5 6 0 1.426987 -2.264958 -0.853180 6 1 0 1.113680 -2.569819 -1.850740 7 6 0 2.822769 -1.635635 -0.804714 8 1 0 3.628442 -2.367543 -0.799564 9 1 0 2.953572 -1.003563 -1.689840 10 6 0 2.779576 -0.786423 0.485153 11 1 0 3.219653 -1.349336 1.314349 12 8 0 1.386343 -0.587423 0.780442 13 6 0 3.456176 0.591221 0.447406 14 1 0 3.509767 0.977168 1.466603 15 35 0 5.373970 0.295114 -0.026935 16 6 0 2.861533 1.662092 -0.470278 17 1 0 2.787263 1.305214 -1.502720 18 1 0 3.560573 2.503744 -0.488588 19 6 0 1.518723 2.204236 0.008180 20 1 0 1.405149 2.270454 1.089532 21 6 0 0.304264 2.165886 -0.819654 22 1 0 0.393025 1.701022 -1.804644 23 8 0 1.062012 3.377803 -0.690126 24 6 0 -1.449750 -0.064051 0.751117 25 1 0 -0.760092 0.365284 1.485053 26 6 0 -1.134880 2.156246 -0.308315 27 8 0 -1.633829 0.806588 -0.360376 28 6 0 -2.770176 -0.345486 1.444293 29 1 0 -2.712859 -0.971452 2.336283 30 6 0 -3.935674 0.103565 1.052716 31 6 0 -5.100275 0.563129 0.705488 32 1 0 -5.536622 1.491667 1.050147 33 35 0 -6.250133 -0.377952 -0.526408 34 1 0 0.496133 -0.395202 -1.094834 35 17 0 1.358769 -3.783295 0.167196 36 6 0 -1.350998 2.896845 1.008265 37 1 0 -2.411287 2.895077 1.270844 38 1 0 -0.790819 2.464877 1.841815 39 1 0 -1.017831 3.930294 0.887308 40 1 0 -1.733685 2.666978 -1.071357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3542013 0.0725664 0.0628742 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2762.5023845836 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.30D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006256 -0.000164 -0.003672 Ang= -0.83 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22762096 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0063 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 0.000063188 -0.000395588 0.000024298 2 1 -0.000144486 0.000182448 0.000212324 3 1 -0.000029344 0.000249473 -0.000400222 4 6 0.000100957 0.000958334 -0.000481037 5 6 -0.000079519 -0.000318268 -0.000964018 6 1 -0.000223953 0.000206721 0.000448884 7 6 0.000009612 -0.000532469 -0.000217145 8 1 0.000290659 0.000420014 -0.000073966 9 1 -0.000165595 0.000063085 0.000246967 10 6 -0.000462278 0.000155272 0.000624284 11 1 0.000046990 0.000391251 -0.000488788 12 8 0.000024823 -0.000148006 -0.000014771 13 6 -0.000279577 0.000324303 0.000415806 14 1 0.000075871 -0.000198838 -0.000405222 15 35 0.000025578 -0.000042242 0.000009551 16 6 -0.000289232 -0.000020155 -0.000212374 17 1 -0.000141272 0.000111123 0.000085385 18 1 0.000267695 -0.000401488 0.000022551 19 6 0.001146478 0.000010732 0.000172752 20 1 0.000015136 -0.000044862 -0.000432860 21 6 -0.000529795 0.000175738 0.000599140 22 1 -0.000037236 -0.000192020 0.000176708 23 8 -0.000382508 -0.000131958 -0.000139187 24 6 0.000092056 0.001234759 0.001132172 25 1 0.000087435 -0.000517403 -0.000458748 26 6 0.000771095 0.000382010 -0.000503527 27 8 -0.000857576 -0.000348904 -0.000360164 28 6 0.000959992 -0.001829580 -0.000409941 29 1 -0.000406381 0.000841418 0.000496749 30 6 -0.000401811 -0.000197264 -0.000685958 31 6 -0.000028288 0.000771418 0.000817279 32 1 0.000050509 -0.000162199 -0.000045691 33 35 0.000148817 -0.000166181 -0.000308253 34 1 0.000469692 -0.000332295 0.000357120 35 17 0.000205210 -0.000463081 0.000383096 36 6 -0.000062971 0.000040899 -0.000071970 37 1 -0.000017941 0.000022653 0.000122832 38 1 -0.000128999 0.000077575 -0.000088668 39 1 0.000142950 -0.000168023 -0.000044352 40 1 -0.000325981 -0.000008400 0.000458964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829580 RMS 0.000431781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725788 RMS 0.000200724 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 DE= -1.91D-04 DEPred=-2.44D-04 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.0091D+00 7.0182D-01 Trust test= 7.83D-01 RLast= 2.34D-01 DXMaxT set to 7.02D-01 ITU= 1 0 -1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00174 0.00387 0.00394 0.00416 0.00509 Eigenvalues --- 0.00528 0.00671 0.00797 0.01241 0.01735 Eigenvalues --- 0.01817 0.01985 0.02211 0.02249 0.02411 Eigenvalues --- 0.02774 0.02954 0.02990 0.03400 0.03575 Eigenvalues --- 0.03732 0.03791 0.04112 0.04188 0.04334 Eigenvalues --- 0.04584 0.04767 0.04852 0.04990 0.05232 Eigenvalues --- 0.05273 0.05434 0.05499 0.05868 0.05899 Eigenvalues --- 0.06569 0.06778 0.06943 0.07404 0.07606 Eigenvalues --- 0.07889 0.07930 0.08047 0.08150 0.08607 Eigenvalues --- 0.08828 0.09660 0.09892 0.10690 0.10998 Eigenvalues --- 0.11959 0.12708 0.14298 0.14636 0.14696 Eigenvalues --- 0.15265 0.15472 0.15809 0.15983 0.15998 Eigenvalues --- 0.16006 0.16100 0.16462 0.17600 0.18018 Eigenvalues --- 0.18304 0.18491 0.19802 0.20221 0.21093 Eigenvalues --- 0.21308 0.21854 0.22039 0.23472 0.25528 Eigenvalues --- 0.26199 0.27149 0.27793 0.28120 0.28207 Eigenvalues --- 0.28668 0.28761 0.29156 0.29716 0.30026 Eigenvalues --- 0.30205 0.30771 0.31269 0.31359 0.31596 Eigenvalues --- 0.31833 0.31946 0.32038 0.32190 0.32364 Eigenvalues --- 0.32569 0.32646 0.32738 0.32835 0.32903 Eigenvalues --- 0.33430 0.33836 0.34039 0.34060 0.34134 Eigenvalues --- 0.34353 0.34467 0.34554 0.35237 0.36527 Eigenvalues --- 0.37629 0.40616 0.65825 0.67615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.14006090D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84597 0.15403 Iteration 1 RMS(Cart)= 0.01539417 RMS(Int)= 0.00049571 Iteration 2 RMS(Cart)= 0.00067135 RMS(Int)= 0.00010075 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00010075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06884 0.00030 0.00002 0.00081 0.00083 2.06967 R2 2.06570 0.00047 0.00012 0.00080 0.00092 2.06663 R3 2.86700 0.00017 0.00054 -0.00156 -0.00102 2.86598 R4 2.91827 0.00010 0.00029 -0.00046 -0.00018 2.91810 R5 2.88867 -0.00048 -0.00005 -0.00104 -0.00109 2.88757 R6 2.71412 -0.00011 -0.00101 0.00341 0.00240 2.71653 R7 2.07715 0.00050 0.00069 -0.00127 -0.00058 2.07657 R8 2.05818 0.00054 0.00016 0.00084 0.00100 2.05917 R9 2.89480 -0.00013 0.00040 -0.00208 -0.00167 2.89313 R10 3.45937 -0.00062 0.00014 -0.00237 -0.00223 3.45714 R11 2.05696 0.00051 0.00006 0.00109 0.00116 2.05811 R12 2.07015 0.00014 -0.00003 0.00068 0.00065 2.07080 R13 2.91948 -0.00026 0.00097 -0.00437 -0.00341 2.91607 R14 2.06846 0.00060 0.00022 0.00088 0.00111 2.06956 R15 2.71746 -0.00014 -0.00049 0.00197 0.00148 2.71894 R16 2.90128 0.00026 0.00038 -0.00090 -0.00053 2.90075 R17 2.06196 0.00046 0.00020 0.00064 0.00084 2.06280 R18 3.77502 0.00001 0.00053 -0.00182 -0.00129 3.77373 R19 2.89227 0.00029 -0.00005 0.00113 0.00108 2.89335 R20 2.06907 0.00013 0.00002 0.00036 0.00038 2.06944 R21 2.06782 0.00047 0.00008 0.00117 0.00125 2.06907 R22 2.88205 -0.00029 0.00057 -0.00325 -0.00268 2.87937 R23 2.05851 0.00043 0.00028 0.00005 0.00033 2.05884 R24 2.77840 0.00071 0.00080 -0.00057 0.00023 2.77864 R25 2.72112 0.00025 -0.00076 0.00340 0.00265 2.72377 R26 2.06507 0.00005 0.00029 -0.00092 -0.00063 2.06443 R27 2.71207 -0.00014 -0.00119 0.00468 0.00348 2.71555 R28 2.88621 -0.00008 -0.00003 -0.00001 -0.00004 2.88617 R29 2.06890 0.00055 0.00042 0.00013 0.00055 2.06944 R30 2.69066 -0.00019 -0.00135 0.00476 0.00341 2.69407 R31 2.86792 -0.00026 0.00056 -0.00317 -0.00261 2.86531 R32 2.72097 -0.00010 -0.00096 0.00308 0.00212 2.72309 R33 2.88366 0.00009 0.00037 -0.00131 -0.00094 2.88272 R34 2.07151 0.00050 0.00034 0.00028 0.00062 2.07214 R35 2.06211 0.00001 0.00000 0.00007 0.00007 2.06218 R36 2.47357 0.00001 0.00009 -0.00040 -0.00031 2.47326 R37 2.45524 -0.00018 0.00002 -0.00027 -0.00025 2.45499 R38 2.04525 0.00015 0.00004 0.00020 0.00025 2.04549 R39 3.64740 -0.00036 0.00017 -0.00236 -0.00219 3.64521 R40 2.06419 -0.00001 0.00001 -0.00003 -0.00002 2.06416 R41 2.06595 0.00004 0.00010 -0.00020 -0.00010 2.06585 R42 2.06460 0.00020 -0.00001 0.00061 0.00060 2.06521 A1 1.88844 0.00000 0.00006 -0.00048 -0.00042 1.88802 A2 1.91618 0.00000 0.00017 -0.00080 -0.00063 1.91555 A3 1.89849 0.00001 -0.00039 0.00224 0.00185 1.90034 A4 1.91498 -0.00004 -0.00042 0.00127 0.00085 1.91583 A5 1.91811 0.00000 0.00067 -0.00330 -0.00263 1.91548 A6 1.92715 0.00003 -0.00008 0.00104 0.00096 1.92811 A7 2.11378 0.00009 -0.00012 0.00164 0.00152 2.11529 A8 1.89642 -0.00010 0.00094 -0.00235 -0.00141 1.89501 A9 1.87517 0.00016 0.00041 0.00008 0.00049 1.87566 A10 1.82048 0.00007 -0.00050 0.00140 0.00090 1.82138 A11 1.83452 -0.00018 -0.00066 0.00112 0.00047 1.83499 A12 1.91823 -0.00006 -0.00016 -0.00219 -0.00235 1.91588 A13 1.97453 -0.00003 0.00047 -0.00156 -0.00109 1.97344 A14 1.75809 0.00007 -0.00031 0.00013 -0.00017 1.75791 A15 1.96861 0.00004 -0.00015 0.00126 0.00111 1.96972 A16 1.98896 -0.00007 0.00073 -0.00208 -0.00135 1.98761 A17 1.84174 0.00001 -0.00018 0.00093 0.00075 1.84250 A18 1.93591 -0.00003 -0.00057 0.00130 0.00074 1.93665 A19 1.98049 0.00004 0.00025 -0.00060 -0.00034 1.98015 A20 1.89681 -0.00011 -0.00009 -0.00109 -0.00118 1.89563 A21 1.79955 -0.00015 -0.00074 0.00075 0.00000 1.79955 A22 1.87907 0.00000 0.00048 -0.00106 -0.00058 1.87848 A23 1.96747 0.00004 -0.00025 0.00123 0.00098 1.96845 A24 1.93989 0.00018 0.00032 0.00079 0.00111 1.94101 A25 1.91618 -0.00012 -0.00012 -0.00048 -0.00061 1.91557 A26 1.84897 0.00015 -0.00005 0.00060 0.00055 1.84952 A27 2.04923 0.00008 -0.00034 0.00223 0.00188 2.05111 A28 1.88088 0.00001 -0.00008 -0.00064 -0.00072 1.88016 A29 1.87854 0.00008 -0.00021 0.00175 0.00154 1.88008 A30 1.88372 -0.00021 0.00085 -0.00380 -0.00295 1.88078 A31 1.91670 -0.00018 -0.00004 -0.00134 -0.00139 1.91531 A32 1.89238 -0.00010 -0.00016 -0.00007 -0.00023 1.89215 A33 1.87121 -0.00006 -0.00020 0.00083 0.00063 1.87184 A34 2.06162 0.00036 0.00026 0.00150 0.00175 2.06337 A35 1.79987 0.00003 0.00007 -0.00090 -0.00083 1.79904 A36 1.90885 -0.00016 -0.00027 -0.00003 -0.00030 1.90856 A37 1.91169 -0.00011 0.00029 -0.00164 -0.00135 1.91034 A38 1.94301 0.00008 -0.00059 0.00283 0.00224 1.94525 A39 1.87549 0.00015 0.00073 -0.00265 -0.00192 1.87356 A40 1.98526 -0.00027 -0.00069 0.00272 0.00204 1.98729 A41 1.85278 0.00000 0.00038 -0.00099 -0.00062 1.85216 A42 1.93046 0.00005 0.00016 -0.00136 -0.00119 1.92927 A43 1.86952 0.00001 0.00014 -0.00104 -0.00090 1.86862 A44 2.00957 -0.00017 -0.00002 -0.00061 -0.00063 2.00894 A45 2.14285 0.00000 -0.00026 0.00034 0.00009 2.14294 A46 2.00076 0.00046 0.00035 0.00091 0.00126 2.00202 A47 2.06508 0.00013 0.00013 0.00031 0.00044 2.06551 A48 1.98100 -0.00012 0.00035 -0.00177 -0.00142 1.97958 A49 2.03926 0.00008 -0.00071 0.00472 0.00399 2.04325 A50 2.20184 -0.00002 0.00048 -0.00110 -0.00064 2.20120 A51 1.97979 0.00019 0.00022 -0.00215 -0.00194 1.97785 A52 1.95586 -0.00002 -0.00047 0.00138 0.00089 1.95675 A53 2.06306 -0.00023 0.00136 -0.00726 -0.00591 2.05715 A54 1.86743 0.00002 -0.00031 0.00283 0.00252 1.86995 A55 1.89929 0.00043 -0.00032 0.00507 0.00475 1.90404 A56 1.92445 0.00021 0.00033 -0.00018 0.00016 1.92461 A57 1.94439 -0.00001 0.00019 -0.00196 -0.00178 1.94261 A58 1.89084 -0.00014 -0.00090 0.00090 0.00000 1.89083 A59 1.93634 -0.00048 0.00095 -0.00636 -0.00541 1.93093 A60 1.89687 0.00022 -0.00058 0.00475 0.00417 1.90104 A61 2.00341 0.00014 -0.00028 0.00199 0.00171 2.00512 A62 1.85327 -0.00013 0.00058 -0.00324 -0.00265 1.85062 A63 2.02310 -0.00030 -0.00038 -0.00052 -0.00091 2.02219 A64 1.79493 -0.00004 0.00061 -0.00369 -0.00308 1.79185 A65 1.87243 0.00008 0.00027 -0.00050 -0.00023 1.87220 A66 2.09455 -0.00041 -0.00159 0.00391 0.00230 2.09685 A67 2.01976 0.00014 0.00039 -0.00132 -0.00181 2.01795 A68 2.18272 0.00011 -0.00004 0.00081 -0.00011 2.18261 A69 2.08070 -0.00025 -0.00047 0.00065 -0.00071 2.07999 A70 2.18920 -0.00017 0.00042 -0.00243 -0.00201 2.18719 A71 2.13189 0.00017 -0.00023 0.00167 0.00143 2.13332 A72 1.96208 0.00001 -0.00018 0.00073 0.00054 1.96262 A73 1.92207 -0.00020 -0.00021 -0.00045 -0.00066 1.92140 A74 1.97523 0.00005 0.00012 -0.00022 -0.00010 1.97512 A75 1.89692 0.00012 -0.00044 0.00252 0.00208 1.89900 A76 1.88962 0.00002 0.00003 -0.00046 -0.00044 1.88918 A77 1.90091 0.00004 0.00037 -0.00137 -0.00100 1.89991 A78 1.87749 -0.00003 0.00016 -0.00008 0.00008 1.87757 A79 3.15511 -0.00046 -0.00198 -0.00008 -0.00209 3.15302 A80 3.17319 -0.00073 -0.00207 -0.01642 -0.01838 3.15481 D1 -1.03453 0.00010 0.00105 -0.00471 -0.00367 -1.03819 D2 -3.13863 0.00002 0.00099 -0.00576 -0.00478 3.13978 D3 1.06997 0.00005 0.00043 -0.00192 -0.00149 1.06847 D4 1.03873 0.00007 0.00097 -0.00502 -0.00405 1.03468 D5 -1.06537 -0.00001 0.00091 -0.00606 -0.00516 -1.07053 D6 -3.13996 0.00003 0.00035 -0.00222 -0.00187 3.14135 D7 -3.12769 0.00006 0.00147 -0.00763 -0.00615 -3.13385 D8 1.05140 -0.00002 0.00141 -0.00868 -0.00727 1.04413 D9 -1.02320 0.00002 0.00086 -0.00484 -0.00398 -1.02718 D10 -3.06562 -0.00007 0.00096 -0.00254 -0.00158 -3.06720 D11 -0.96269 0.00016 0.00084 -0.00043 0.00041 -0.96229 D12 1.16482 -0.00002 0.00202 -0.00515 -0.00313 1.16169 D13 1.15307 -0.00007 0.00073 -0.00137 -0.00064 1.15243 D14 -3.02719 0.00016 0.00061 0.00074 0.00135 -3.02584 D15 -0.89968 -0.00003 0.00180 -0.00398 -0.00218 -0.90186 D16 -0.96183 -0.00004 0.00087 -0.00147 -0.00060 -0.96244 D17 1.14109 0.00019 0.00075 0.00064 0.00139 1.14248 D18 -3.01459 0.00000 0.00194 -0.00408 -0.00214 -3.01673 D19 1.32262 -0.00003 -0.00399 0.00776 0.00377 1.32639 D20 -2.83069 -0.00008 -0.00308 0.00460 0.00152 -2.82917 D21 -0.76626 -0.00006 -0.00398 0.00676 0.00277 -0.76348 D22 -2.81994 -0.00004 -0.00324 0.00694 0.00370 -2.81624 D23 -0.69007 -0.00009 -0.00233 0.00377 0.00145 -0.68862 D24 1.37437 -0.00007 -0.00323 0.00593 0.00270 1.37707 D25 -0.80152 -0.00015 -0.00389 0.00554 0.00165 -0.79987 D26 1.32836 -0.00020 -0.00298 0.00238 -0.00060 1.32775 D27 -2.89039 -0.00018 -0.00389 0.00454 0.00065 -2.88974 D28 2.77828 0.00009 0.00306 -0.00861 -0.00555 2.77273 D29 0.50134 0.00000 0.00295 -0.01008 -0.00713 0.49422 D30 -1.45759 0.00020 0.00402 -0.01113 -0.00711 -1.46470 D31 2.75168 0.00002 0.00003 0.00517 0.00520 2.75688 D32 -1.44173 -0.00003 0.00073 0.00270 0.00343 -1.43829 D33 0.61806 0.00004 0.00068 0.00351 0.00419 0.62224 D34 -1.41180 0.00000 0.00075 0.00236 0.00311 -1.40869 D35 0.67798 -0.00005 0.00146 -0.00011 0.00135 0.67933 D36 2.73776 0.00003 0.00141 0.00070 0.00210 2.73986 D37 0.66355 -0.00005 0.00061 0.00308 0.00369 0.66724 D38 2.75332 -0.00011 0.00131 0.00061 0.00193 2.75525 D39 -1.47008 -0.00003 0.00126 0.00142 0.00268 -1.46740 D40 1.68261 0.00001 0.00070 -0.00959 -0.00889 1.67372 D41 -0.34379 -0.00002 0.00088 -0.00893 -0.00804 -0.35183 D42 -2.44832 0.00008 0.00004 -0.00589 -0.00585 -2.45417 D43 -0.45974 0.00003 0.00100 -0.01002 -0.00901 -0.46875 D44 -2.48614 0.00000 0.00119 -0.00936 -0.00817 -2.49431 D45 1.69251 0.00011 0.00035 -0.00632 -0.00597 1.68654 D46 -2.57123 -0.00012 0.00033 -0.01008 -0.00976 -2.58099 D47 1.68555 -0.00015 0.00052 -0.00942 -0.00891 1.67664 D48 -0.41898 -0.00005 -0.00033 -0.00639 -0.00672 -0.42570 D49 -0.09597 0.00006 -0.00234 0.01183 0.00949 -0.08648 D50 -2.14615 0.00012 -0.00213 0.01239 0.01026 -2.13589 D51 2.11288 0.00013 -0.00228 0.01263 0.01034 2.12322 D52 -2.95377 0.00009 -0.00047 0.00305 0.00258 -2.95119 D53 -1.02137 0.00005 -0.00056 0.00238 0.00182 -1.01955 D54 1.14673 0.00012 -0.00015 0.00198 0.00182 1.14855 D55 -0.78251 0.00006 -0.00107 0.00553 0.00447 -0.77805 D56 1.14988 0.00003 -0.00115 0.00486 0.00371 1.15359 D57 -2.96520 0.00010 -0.00075 0.00446 0.00371 -2.96149 D58 1.24318 0.00001 -0.00084 0.00374 0.00291 1.24608 D59 -3.10762 -0.00003 -0.00093 0.00307 0.00215 -3.10547 D60 -0.93951 0.00004 -0.00052 0.00267 0.00215 -0.93736 D61 -0.96085 0.00004 0.00135 -0.00694 -0.00558 -0.96643 D62 -2.98270 -0.00009 0.00080 -0.00572 -0.00492 -2.98761 D63 1.23427 -0.00004 0.00055 -0.00426 -0.00371 1.23056 D64 -3.13543 0.00004 0.00162 -0.00801 -0.00639 3.14136 D65 1.12591 -0.00009 0.00106 -0.00679 -0.00573 1.12018 D66 -0.94031 -0.00004 0.00081 -0.00534 -0.00453 -0.94484 D67 1.18706 0.00015 0.00152 -0.00607 -0.00455 1.18251 D68 -0.83480 0.00001 0.00097 -0.00485 -0.00388 -0.83868 D69 -2.90101 0.00006 0.00072 -0.00340 -0.00268 -2.90369 D70 0.60139 -0.00005 -0.00418 0.01862 0.01444 0.61583 D71 -2.15158 0.00002 -0.00379 0.01843 0.01465 -2.13693 D72 2.94735 0.00010 -0.00327 0.01620 0.01293 2.96028 D73 2.80314 -0.00011 -0.00538 0.02347 0.01809 2.82122 D74 0.05016 -0.00004 -0.00499 0.02328 0.01830 0.06846 D75 -1.13409 0.00003 -0.00447 0.02105 0.01657 -1.11751 D76 -1.46825 -0.00008 -0.00477 0.02100 0.01623 -1.45202 D77 2.06197 -0.00001 -0.00438 0.02082 0.01644 2.07841 D78 0.87771 0.00007 -0.00386 0.01858 0.01472 0.89243 D79 0.02688 -0.00027 0.00023 -0.00647 -0.00625 0.02064 D80 2.69754 -0.00015 -0.00172 0.00692 0.00520 2.70274 D81 -2.71445 -0.00013 0.00067 -0.00647 -0.00580 -2.72025 D82 -0.04380 -0.00002 -0.00128 0.00692 0.00564 -0.03815 D83 -1.75760 -0.00004 0.00322 -0.01457 -0.01135 -1.76895 D84 0.53978 -0.00013 0.00193 -0.00922 -0.00729 0.53249 D85 2.60526 -0.00004 0.00250 -0.01090 -0.00840 2.59687 D86 0.93192 0.00010 0.00127 -0.00091 0.00035 0.93228 D87 -3.05388 0.00000 -0.00002 0.00444 0.00442 -3.04946 D88 -0.98840 0.00010 0.00055 0.00276 0.00331 -0.98509 D89 -2.99906 0.00013 0.00258 -0.01072 -0.00814 -3.00719 D90 -0.70168 0.00003 0.00129 -0.00537 -0.00407 -0.70575 D91 1.36381 0.00013 0.00187 -0.00705 -0.00518 1.35863 D92 -2.23855 0.00005 -0.00360 0.01616 0.01257 -2.22599 D93 -0.18378 0.00033 -0.00406 0.02163 0.01757 -0.16621 D94 1.92437 -0.00019 -0.00441 0.01709 0.01269 1.93706 D95 1.08141 -0.00040 0.00583 -0.09783 -0.09192 0.98949 D96 -2.06246 0.00002 0.01282 -0.02363 -0.01089 -2.07334 D97 -0.95683 -0.00046 0.00653 -0.10166 -0.09505 -1.05188 D98 2.18249 -0.00004 0.01352 -0.02746 -0.01401 2.16848 D99 -3.09634 -0.00005 0.00629 -0.09577 -0.08940 3.09744 D100 0.04298 0.00038 0.01327 -0.02156 -0.00837 0.03461 D101 1.55030 0.00000 0.00314 -0.01649 -0.01335 1.53694 D102 -0.73647 -0.00015 0.00439 -0.02330 -0.01891 -0.75538 D103 -2.77351 -0.00007 0.00385 -0.02000 -0.01615 -2.78967 D104 3.08100 -0.00010 0.00196 -0.01737 -0.01540 3.06560 D105 -1.08456 -0.00018 0.00193 -0.01845 -0.01651 -1.10107 D106 0.99997 -0.00010 0.00191 -0.01697 -0.01506 0.98492 D107 -0.96689 0.00007 0.00048 -0.00892 -0.00844 -0.97534 D108 1.15074 -0.00001 0.00045 -0.01000 -0.00955 1.14118 D109 -3.04792 0.00007 0.00043 -0.00852 -0.00810 -3.05602 D110 1.02633 -0.00009 0.00122 -0.01415 -0.01293 1.01339 D111 -3.13923 -0.00017 0.00118 -0.01523 -0.01405 3.12991 D112 -1.05470 -0.00008 0.00116 -0.01375 -0.01259 -1.06729 D113 -1.57862 -0.00035 -0.00106 -0.02396 -0.02511 -1.60372 D114 1.57126 -0.00023 -0.00214 -0.03420 -0.03643 1.53483 D115 1.54427 0.00044 0.00704 0.06160 0.06874 1.61301 D116 -1.58904 0.00056 0.00597 0.05136 0.05741 -1.53163 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.144535 0.001800 NO RMS Displacement 0.015479 0.001200 NO Predicted change in Energy=-1.074008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007403 1.031092 -0.353276 2 1 0 -1.664303 1.439204 0.422251 3 1 0 -1.074824 1.677910 -1.232518 4 6 0 0.422492 0.998546 0.151163 5 6 0 1.136943 2.276646 0.588109 6 1 0 0.814537 2.633009 1.566084 7 6 0 2.596255 1.815584 0.546602 8 1 0 3.307227 2.635071 0.451129 9 1 0 2.822626 1.286789 1.479316 10 6 0 2.625601 0.855254 -0.660925 11 1 0 2.966129 1.392142 -1.552653 12 8 0 1.260932 0.457443 -0.883584 13 6 0 3.470102 -0.420122 -0.532495 14 1 0 3.545297 -0.884493 -1.517513 15 35 0 5.347222 0.148040 -0.156323 16 6 0 3.040637 -1.472651 0.493175 17 1 0 2.954503 -1.042425 1.496538 18 1 0 3.840151 -2.218563 0.549829 19 6 0 1.763380 -2.213895 0.117898 20 1 0 1.632866 -2.399681 -0.947671 21 6 0 0.573573 -2.237453 0.981525 22 1 0 0.627266 -1.676182 1.917230 23 8 0 1.468790 -3.360766 0.939734 24 6 0 -1.485148 -0.392170 -0.714679 25 1 0 -0.766581 -0.801197 -1.432738 26 6 0 -0.867086 -2.455325 0.523625 27 8 0 -1.538523 -1.181389 0.471381 28 6 0 -2.846032 -0.336173 -1.380928 29 1 0 -2.907851 0.284482 -2.276366 30 6 0 -3.933856 -0.896670 -0.916796 31 6 0 -5.020662 -1.456507 -0.477303 32 1 0 -5.362229 -2.450037 -0.737848 33 35 0 -6.206856 -0.570404 0.759090 34 1 0 0.446901 0.340966 1.031228 35 17 0 0.859132 3.673895 -0.559656 36 6 0 -1.021907 -3.340197 -0.709295 37 1 0 -2.080483 -3.506286 -0.921359 38 1 0 -0.556022 -2.917426 -1.603336 39 1 0 -0.545489 -4.304012 -0.513255 40 1 0 -1.375328 -2.961129 1.353217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095224 0.000000 3 H 1.093611 1.772773 0.000000 4 C 1.516614 2.149972 2.148967 0.000000 5 C 2.652514 2.928446 2.926615 1.528038 0.000000 6 H 3.093469 2.979626 3.509141 2.197082 1.089668 7 C 3.796256 4.278958 4.081794 2.355668 1.530977 8 H 4.672885 5.113417 4.790949 3.330148 2.203943 9 H 4.253574 4.612282 4.764150 2.758209 2.148393 10 C 3.650245 4.462907 3.833618 2.352384 2.407601 11 H 4.166272 5.034219 4.063674 3.086745 2.951462 12 O 2.399092 3.350531 2.658392 1.437524 2.343235 13 C 4.710222 5.543532 5.054515 3.430442 3.737906 14 H 5.074642 6.025129 5.290808 4.010265 4.497401 15 Br 6.418710 7.152855 6.688899 5.007083 4.776148 16 C 4.834442 5.533569 5.462697 3.616417 4.205982 17 H 4.839213 5.352190 5.575252 3.519471 3.891657 18 H 5.905475 6.610185 6.520448 4.710533 5.245541 19 C 4.292922 5.018643 5.002516 3.481216 4.558341 20 H 4.369728 5.242618 4.903006 3.770993 4.946978 21 C 3.868406 4.340355 4.790539 3.344252 4.566098 22 H 3.893157 4.146310 4.905910 3.211713 4.201331 23 O 5.204980 5.755326 6.047884 4.551943 5.658107 24 C 1.544191 2.163016 2.172959 2.514530 3.961715 25 H 2.140214 3.044058 2.506207 2.676137 4.144917 26 C 3.597741 3.976580 4.495645 3.705532 5.139244 27 O 2.420169 2.624070 3.360637 2.949617 4.373757 28 C 2.511183 2.792831 2.686212 3.848640 5.154417 29 H 2.804890 3.187841 2.528093 4.182580 5.341750 30 C 3.549358 3.521395 3.860337 4.869306 6.168279 31 C 4.723323 4.523217 5.095543 6.004180 7.279260 32 H 5.588440 5.490600 5.972143 6.793089 8.144871 33 Br 5.553058 4.978632 5.946358 6.839549 7.878217 34 H 2.123234 2.456453 3.037698 1.098874 2.102229 35 Cl 3.242060 3.510799 2.859525 2.802393 1.829439 36 C 4.385787 4.953357 5.045588 4.653104 6.155714 37 H 4.697022 5.141631 5.289996 5.263906 6.787681 38 H 4.166196 4.930671 4.639372 4.401204 5.886165 39 H 5.357452 5.925492 6.048217 5.430982 6.881035 40 H 4.357214 4.507010 5.319493 4.511776 5.859281 6 7 8 9 10 6 H 0.000000 7 C 2.209535 0.000000 8 H 2.730683 1.089107 0.000000 9 H 2.419144 1.095820 1.763483 0.000000 10 C 3.376379 1.543119 2.206587 2.192184 0.000000 11 H 3.986931 2.173242 2.382512 3.037191 1.095166 12 O 3.306544 2.381820 3.272743 2.951270 1.438802 13 C 4.558253 2.631813 3.213759 2.716644 1.535011 14 H 5.416497 3.528693 4.039748 3.770637 2.146230 15 Br 5.448577 3.292815 3.273516 3.216466 2.856921 16 C 4.791983 3.318557 4.116578 2.938454 2.631224 17 H 4.253599 3.032975 3.839437 2.333008 2.892059 18 H 5.807311 4.221568 4.883801 3.766537 3.519859 19 C 5.146846 4.136927 5.099703 3.902595 3.281716 20 H 5.684769 4.574870 5.487154 4.571198 3.415018 21 C 4.911331 4.550551 5.612101 4.210263 4.058731 22 H 4.327529 4.236505 5.283801 3.713566 4.128970 23 O 6.061823 5.312281 6.290361 4.870707 4.655657 24 C 4.431945 4.808623 5.787067 5.117561 4.296185 25 H 4.825623 4.698297 5.652681 5.071701 3.853105 26 C 5.459462 5.498720 6.583485 5.341417 4.956001 27 O 4.613557 5.107240 6.168231 5.111502 4.771788 28 C 5.558839 6.161487 7.074413 6.553525 5.645943 29 H 5.842618 6.372489 7.182736 6.924459 5.792627 30 C 6.416429 7.220817 8.171762 7.493923 6.794202 31 C 7.412768 8.352987 9.325059 8.536463 7.990200 32 H 8.324536 9.120461 10.120843 9.266689 8.645015 33 Br 7.759707 9.123204 10.044286 9.246590 9.058765 34 H 2.382161 2.651242 3.712263 2.596042 2.806173 35 Cl 2.367320 2.773936 2.844997 3.702835 3.327973 36 C 6.650494 6.422652 7.469392 6.401520 5.559538 37 H 7.229070 7.235267 8.284166 7.264797 6.421688 38 H 6.536894 6.079512 7.069352 6.212361 5.024338 39 H 7.368554 6.960123 7.995270 6.824339 6.057693 40 H 6.011256 6.264271 7.352383 5.973569 5.884639 11 12 13 14 15 11 H 0.000000 12 O 2.056456 0.000000 13 C 2.139863 2.402876 0.000000 14 H 2.349413 2.724148 1.091584 0.000000 15 Br 3.027728 4.162019 1.996971 2.483123 0.000000 16 C 3.521079 2.964469 1.531096 2.154873 2.892891 17 H 3.901899 3.283712 2.184050 3.075464 3.142333 18 H 4.268669 3.983472 2.131373 2.478020 2.893220 19 C 4.152210 2.896802 2.559987 2.759910 4.300913 20 H 4.064667 2.881943 2.732483 2.505575 4.573134 21 C 5.031933 3.348665 3.739630 4.111792 5.456464 22 H 5.188929 3.577491 3.957342 4.575930 5.468582 23 O 5.571728 4.236320 3.849688 4.059787 5.343715 24 C 4.868247 2.879466 4.958676 5.117841 6.876399 25 H 4.331078 2.448786 4.348004 4.313515 6.317347 26 C 5.814419 3.872068 4.905980 5.109097 6.771813 27 O 5.568812 3.515487 5.164651 5.467090 7.040943 28 C 6.066117 4.212402 6.373417 6.416260 8.298405 29 H 6.021156 4.398695 6.649500 6.601930 8.524050 30 C 7.297449 5.368477 7.429224 7.503248 9.370600 31 C 8.547515 6.579262 8.553959 8.647825 10.496219 32 H 9.208028 7.234704 9.064921 9.077600 11.035421 33 Br 9.661231 7.715096 9.763928 10.019284 11.612530 34 H 3.758713 2.083919 3.487726 4.194984 5.045854 35 Cl 3.260655 3.257596 4.855808 5.376976 5.721650 36 C 6.245856 4.434389 5.360620 5.248147 7.282814 37 H 7.061262 5.184364 6.362752 6.235270 8.313253 38 H 5.566012 3.899885 4.857252 4.578317 6.807291 39 H 6.771852 5.106051 5.586586 5.425511 7.394066 40 H 6.800242 4.862075 5.787125 6.063501 7.558989 16 17 18 19 20 16 C 0.000000 17 H 1.095103 0.000000 18 H 1.094905 1.750409 0.000000 19 C 1.523700 2.166047 2.121217 0.000000 20 H 2.217485 3.092414 2.673465 1.089490 0.000000 21 C 2.628653 2.713330 3.295034 1.470391 2.206857 22 H 2.809576 2.448400 3.533637 2.194877 3.121272 23 O 2.497018 2.809284 2.660828 1.441358 2.124359 24 C 4.807190 5.002280 5.770052 3.816385 3.715696 25 H 4.319132 4.741868 5.211667 3.286471 2.923660 26 C 4.029500 4.188960 4.713260 2.672499 2.901304 27 O 4.588465 4.610590 5.478322 3.477583 3.681800 28 C 6.281458 6.513433 7.209456 5.197980 4.950384 29 H 6.792819 7.096667 7.732279 5.813328 5.439510 30 C 7.138860 7.300336 8.020821 5.938364 5.766141 31 C 8.119521 8.226224 8.952638 6.852089 6.736487 32 H 8.548617 8.725931 9.294917 7.180694 6.998422 33 Br 9.295207 9.203104 10.183445 8.163139 8.229248 34 H 3.210323 2.901440 4.277509 3.015726 3.582415 35 Cl 5.688088 5.555374 6.696155 5.995232 6.134944 36 C 4.630111 5.094830 5.146170 3.116189 2.826520 37 H 5.688800 6.104745 6.235104 4.186360 3.874819 38 H 4.406663 5.044663 4.944781 2.972747 2.342901 39 H 4.678655 5.189139 4.971225 3.177707 2.925820 40 H 4.738774 4.738079 5.328982 3.454831 3.828647 21 22 23 24 25 21 C 0.000000 22 H 1.092451 0.000000 23 O 1.437008 2.121670 0.000000 24 C 3.243533 3.610806 4.502821 0.000000 25 H 3.112477 3.732384 4.144503 1.095103 0.000000 26 C 1.527297 2.186843 2.539544 2.484352 2.563903 27 O 2.415878 2.650649 3.743390 1.425642 2.089524 28 C 4.570530 4.973657 5.757719 1.516255 2.131443 29 H 5.393916 5.824732 6.541110 2.218290 2.544690 30 C 5.071315 5.426156 6.221499 2.508295 3.210443 31 C 5.833825 6.138496 6.909934 3.699868 4.409024 32 H 6.183460 6.597146 7.092710 4.389432 4.931686 33 Br 6.985895 7.019206 8.169106 4.949575 5.869750 34 H 2.582007 2.210524 3.841282 2.705271 2.974593 35 Cl 6.115621 5.900174 7.218470 4.696015 4.840626 36 C 2.573029 3.519567 2.987189 2.984206 2.652373 37 H 3.503557 4.328829 4.010259 3.177241 3.050468 38 H 2.901698 3.916023 3.280795 2.833709 2.133510 39 H 2.785199 3.766709 2.656730 4.028156 3.628229 40 H 2.111889 2.445318 2.901669 3.299668 3.577349 26 27 28 29 30 26 C 0.000000 27 O 1.440996 0.000000 28 C 3.469057 2.419715 0.000000 29 H 4.417150 3.402051 1.091258 0.000000 30 C 3.729517 2.783113 1.308791 2.072736 0.000000 31 C 4.387675 3.619528 2.607815 3.275918 1.299123 32 H 4.668796 4.206237 3.348614 3.983541 2.117834 33 Br 5.667584 4.716928 3.991200 4.563798 2.842811 34 H 3.131048 2.563767 4.137683 4.711447 4.951522 35 Cl 6.459153 5.512311 5.521175 5.350269 6.632521 36 C 1.525471 2.514228 3.578084 4.376162 3.807010 37 H 2.159821 2.763800 3.293461 4.109806 3.200799 38 H 2.198695 2.878121 3.457815 4.029428 3.995567 39 H 2.143872 3.421462 4.667880 5.453769 4.822225 40 H 1.096527 1.992922 4.065576 5.104556 3.995124 31 32 33 34 35 31 C 0.000000 32 H 1.082429 0.000000 33 Br 1.928964 2.547006 0.000000 34 H 5.949859 6.683212 6.721393 0.000000 35 Cl 7.803831 8.731530 8.347536 3.716082 0.000000 36 C 4.426302 4.430755 6.059010 4.328716 7.263483 37 H 3.611570 3.452419 5.335753 5.000161 7.767056 38 H 4.830657 4.905828 6.559077 4.308584 6.821835 39 H 5.304409 5.166106 6.899983 4.994606 8.100748 40 H 4.347776 4.530911 5.423303 3.785238 7.257784 36 37 38 39 40 36 C 0.000000 37 H 1.092308 0.000000 38 H 1.093203 1.770828 0.000000 39 H 1.092861 1.777391 1.763805 0.000000 40 H 2.126630 2.442976 3.068285 2.444521 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818422 -1.390844 0.262662 2 1 0 -1.450368 -1.809717 -0.527721 3 1 0 -0.770021 -2.115210 1.080548 4 6 0 0.575086 -1.133404 -0.277688 5 6 0 1.424022 -2.267583 -0.850264 6 1 0 1.109213 -2.575256 -1.847063 7 6 0 2.815590 -1.630630 -0.808794 8 1 0 3.625706 -2.358550 -0.809309 9 1 0 2.937243 -0.998066 -1.695296 10 6 0 2.774335 -0.783364 0.480258 11 1 0 3.214127 -1.348481 1.308880 12 8 0 1.380977 -0.582724 0.777663 13 6 0 3.448787 0.595085 0.444879 14 1 0 3.505407 0.977525 1.465707 15 35 0 5.365159 0.304482 -0.035704 16 6 0 2.851671 1.670110 -0.467278 17 1 0 2.779245 1.321623 -1.502923 18 1 0 3.549876 2.513438 -0.478406 19 6 0 1.508628 2.207859 0.010972 20 1 0 1.398969 2.281926 1.092396 21 6 0 0.291378 2.155642 -0.812207 22 1 0 0.376513 1.689495 -1.796539 23 8 0 1.041747 3.375419 -0.693540 24 6 0 -1.453643 -0.076633 0.766515 25 1 0 -0.762970 0.355975 1.498001 26 6 0 -1.145638 2.148330 -0.294936 27 8 0 -1.651728 0.799891 -0.340248 28 6 0 -2.769337 -0.362613 1.463790 29 1 0 -2.717969 -1.061830 2.300032 30 6 0 -3.935857 0.093788 1.084495 31 6 0 -5.100299 0.547517 0.729635 32 1 0 -5.551394 1.463179 1.089814 33 35 0 -6.216410 -0.370547 -0.548002 34 1 0 0.482674 -0.403785 -1.094168 35 17 0 1.367394 -3.783539 0.172244 36 6 0 -1.359147 2.895474 1.017791 37 1 0 -2.420776 2.906882 1.274602 38 1 0 -0.809082 2.458806 1.855551 39 1 0 -1.013833 3.925308 0.897191 40 1 0 -1.745385 2.656050 -1.059720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3533531 0.0729653 0.0632066 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2764.6155297212 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.31D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000820 0.000116 -0.000624 Ang= -0.12 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22758139 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0063 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 -0.000527032 -0.000216009 -0.000011532 2 1 -0.000096569 -0.000016957 0.000012451 3 1 0.000160259 0.000172551 -0.000101470 4 6 0.000312966 0.000065273 -0.001256236 5 6 -0.000486109 -0.000183076 -0.000285938 6 1 -0.000192859 0.000178259 0.000120104 7 6 0.000656936 -0.000048193 0.000435588 8 1 0.000082674 0.000088742 -0.000103512 9 1 -0.000143250 0.000042986 0.000026304 10 6 -0.000758951 -0.000434740 -0.000249275 11 1 0.000134077 0.000134669 -0.000196517 12 8 0.000090863 0.000724759 0.000511159 13 6 -0.000111386 0.000073827 0.000219249 14 1 -0.000068257 -0.000114938 -0.000123444 15 35 0.000278042 0.000082996 0.000039889 16 6 0.000413221 -0.000234526 0.000113821 17 1 -0.000059929 0.000278475 -0.000114277 18 1 0.000060938 -0.000094138 0.000084199 19 6 0.000352850 -0.000513877 0.000392765 20 1 -0.000160180 0.000080456 -0.000343359 21 6 -0.000368772 -0.001187072 0.000025615 22 1 0.000093095 0.000169947 0.000092508 23 8 -0.000229397 0.001114245 -0.000415481 24 6 0.000407115 -0.001441853 0.001130767 25 1 0.000431507 -0.000215925 -0.000211783 26 6 0.000191284 0.001017621 0.000096311 27 8 -0.000021477 -0.000101048 -0.000661476 28 6 -0.000605981 0.002882774 0.001322054 29 1 0.000020429 -0.001364819 -0.001011036 30 6 -0.000160362 0.000068226 0.000109073 31 6 0.000289707 -0.000741458 0.000101362 32 1 -0.000371453 0.000088002 -0.000322079 33 35 0.000176255 -0.000033847 -0.000102945 34 1 0.000366575 -0.000340527 0.000581863 35 17 0.000127015 -0.000255756 0.000171175 36 6 -0.000053527 -0.000082081 -0.000358744 37 1 -0.000059715 0.000117358 0.000086139 38 1 -0.000043026 0.000154612 -0.000150860 39 1 0.000109127 0.000077614 0.000073567 40 1 -0.000236703 0.000007450 0.000274001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882774 RMS 0.000498822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059334 RMS 0.000232568 Search for a local minimum. Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 DE= 3.96D-05 DEPred=-1.07D-04 R=-3.68D-01 Trust test=-3.68D-01 RLast= 2.10D-01 DXMaxT set to 3.51D-01 ITU= -1 1 0 -1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00152 0.00389 0.00395 0.00425 0.00494 Eigenvalues --- 0.00533 0.00793 0.01190 0.01293 0.01697 Eigenvalues --- 0.01856 0.01966 0.02208 0.02282 0.02415 Eigenvalues --- 0.02782 0.02956 0.03207 0.03394 0.03571 Eigenvalues --- 0.03738 0.03833 0.04101 0.04173 0.04334 Eigenvalues --- 0.04558 0.04764 0.04841 0.04983 0.05215 Eigenvalues --- 0.05258 0.05427 0.05497 0.05867 0.05892 Eigenvalues --- 0.06568 0.06782 0.06952 0.07396 0.07610 Eigenvalues --- 0.07922 0.07944 0.08060 0.08154 0.08628 Eigenvalues --- 0.08809 0.09600 0.09927 0.10706 0.11052 Eigenvalues --- 0.11968 0.12662 0.14307 0.14647 0.14739 Eigenvalues --- 0.15311 0.15517 0.15836 0.15981 0.15996 Eigenvalues --- 0.16009 0.16083 0.16472 0.17554 0.17970 Eigenvalues --- 0.18316 0.18500 0.19786 0.20226 0.21113 Eigenvalues --- 0.21289 0.21920 0.22047 0.23427 0.25764 Eigenvalues --- 0.26304 0.27372 0.27766 0.28151 0.28305 Eigenvalues --- 0.28684 0.28834 0.29180 0.29741 0.30008 Eigenvalues --- 0.30228 0.30824 0.31277 0.31540 0.31647 Eigenvalues --- 0.31834 0.31934 0.32043 0.32184 0.32445 Eigenvalues --- 0.32569 0.32649 0.32737 0.32843 0.32901 Eigenvalues --- 0.33447 0.33801 0.34045 0.34060 0.34127 Eigenvalues --- 0.34354 0.34417 0.34650 0.35247 0.36498 Eigenvalues --- 0.37737 0.41167 0.65844 0.67614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.15284072D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41478 0.54482 0.04040 Iteration 1 RMS(Cart)= 0.01329704 RMS(Int)= 0.00013575 Iteration 2 RMS(Cart)= 0.00029845 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06967 0.00006 -0.00048 0.00060 0.00012 2.06979 R2 2.06663 0.00017 -0.00051 0.00089 0.00038 2.06701 R3 2.86598 0.00033 0.00074 0.00019 0.00093 2.86691 R4 2.91810 -0.00016 0.00018 -0.00016 0.00002 2.91812 R5 2.88757 -0.00023 0.00063 -0.00130 -0.00068 2.88690 R6 2.71653 -0.00053 -0.00167 -0.00019 -0.00186 2.71467 R7 2.07657 0.00068 0.00052 0.00099 0.00151 2.07808 R8 2.05917 0.00022 -0.00054 0.00103 0.00049 2.05967 R9 2.89313 0.00042 0.00109 -0.00021 0.00087 2.89400 R10 3.45714 -0.00032 0.00134 -0.00173 -0.00038 3.45676 R11 2.05811 0.00013 -0.00066 0.00096 0.00030 2.05841 R12 2.07080 -0.00003 -0.00039 0.00030 -0.00009 2.07071 R13 2.91607 0.00022 0.00225 -0.00080 0.00145 2.91752 R14 2.06956 0.00027 -0.00059 0.00121 0.00062 2.07018 R15 2.71894 -0.00032 -0.00100 0.00010 -0.00090 2.71805 R16 2.90075 0.00013 0.00041 0.00034 0.00074 2.90149 R17 2.06280 0.00016 -0.00044 0.00084 0.00041 2.06320 R18 3.77373 0.00029 0.00089 0.00033 0.00122 3.77495 R19 2.89335 -0.00007 -0.00064 0.00079 0.00014 2.89350 R20 2.06944 0.00001 -0.00022 0.00022 0.00001 2.06945 R21 2.06907 0.00011 -0.00071 0.00095 0.00024 2.06931 R22 2.87937 0.00027 0.00172 -0.00078 0.00094 2.88031 R23 2.05884 0.00034 -0.00012 0.00083 0.00071 2.05954 R24 2.77864 0.00055 0.00008 0.00162 0.00170 2.78034 R25 2.72377 -0.00070 -0.00175 0.00023 -0.00152 2.72225 R26 2.06443 0.00017 0.00045 0.00002 0.00047 2.06490 R27 2.71555 -0.00061 -0.00235 0.00033 -0.00202 2.71353 R28 2.88617 -0.00010 0.00001 -0.00016 -0.00014 2.88603 R29 2.06944 0.00050 -0.00021 0.00119 0.00098 2.07042 R30 2.69407 -0.00106 -0.00235 -0.00014 -0.00248 2.69159 R31 2.86531 0.00058 0.00167 -0.00045 0.00122 2.86653 R32 2.72309 -0.00089 -0.00149 -0.00011 -0.00159 2.72149 R33 2.88272 0.00013 0.00065 0.00003 0.00068 2.88340 R34 2.07214 0.00031 -0.00028 0.00101 0.00074 2.07287 R35 2.06218 0.00005 -0.00004 0.00008 0.00004 2.06222 R36 2.47326 0.00025 0.00020 0.00005 0.00025 2.47351 R37 2.45499 0.00011 0.00015 -0.00010 0.00005 2.45503 R38 2.04549 0.00011 -0.00013 0.00032 0.00018 2.04568 R39 3.64521 -0.00019 0.00133 -0.00165 -0.00032 3.64489 R40 2.06416 0.00002 0.00002 -0.00001 0.00001 2.06417 R41 2.06585 0.00016 0.00008 0.00012 0.00020 2.06606 R42 2.06521 -0.00001 -0.00036 0.00036 0.00001 2.06522 A1 1.88802 0.00003 0.00026 -0.00007 0.00019 1.88821 A2 1.91555 0.00017 0.00041 0.00012 0.00054 1.91610 A3 1.90034 -0.00024 -0.00118 0.00054 -0.00065 1.89969 A4 1.91583 -0.00028 -0.00061 -0.00061 -0.00123 1.91460 A5 1.91548 0.00025 0.00171 -0.00056 0.00116 1.91663 A6 1.92811 0.00007 -0.00058 0.00057 0.00000 1.92811 A7 2.11529 -0.00004 -0.00092 0.00102 0.00011 2.11540 A8 1.89501 0.00006 0.00107 0.00092 0.00199 1.89700 A9 1.87566 0.00017 -0.00018 0.00135 0.00118 1.87684 A10 1.82138 -0.00007 -0.00066 -0.00040 -0.00105 1.82033 A11 1.83499 -0.00016 -0.00045 -0.00129 -0.00174 1.83326 A12 1.91588 0.00005 0.00133 -0.00209 -0.00075 1.91513 A13 1.97344 -0.00002 0.00076 -0.00024 0.00052 1.97396 A14 1.75791 0.00007 0.00002 -0.00079 -0.00077 1.75714 A15 1.96972 -0.00001 -0.00069 0.00082 0.00013 1.96985 A16 1.98761 0.00002 0.00098 0.00034 0.00132 1.98893 A17 1.84250 0.00000 -0.00049 0.00019 -0.00029 1.84220 A18 1.93665 -0.00006 -0.00058 -0.00033 -0.00091 1.93575 A19 1.98015 0.00011 0.00026 0.00005 0.00031 1.98047 A20 1.89563 0.00001 0.00066 -0.00114 -0.00048 1.89516 A21 1.79955 -0.00030 -0.00019 -0.00148 -0.00167 1.79788 A22 1.87848 -0.00001 0.00047 0.00060 0.00106 1.87955 A23 1.96845 0.00004 -0.00064 0.00026 -0.00038 1.96806 A24 1.94101 0.00015 -0.00057 0.00165 0.00108 1.94209 A25 1.91557 -0.00001 0.00032 -0.00076 -0.00044 1.91513 A26 1.84952 -0.00006 -0.00033 0.00036 0.00002 1.84954 A27 2.05111 0.00009 -0.00119 0.00070 -0.00049 2.05062 A28 1.88016 0.00005 0.00040 -0.00043 -0.00003 1.88013 A29 1.88008 -0.00008 -0.00096 0.00063 -0.00033 1.87975 A30 1.88078 0.00001 0.00195 -0.00060 0.00134 1.88212 A31 1.91531 0.00033 0.00080 -0.00122 -0.00041 1.91490 A32 1.89215 -0.00005 0.00009 -0.00032 -0.00023 1.89192 A33 1.87184 0.00003 -0.00042 0.00020 -0.00022 1.87161 A34 2.06337 0.00005 -0.00095 0.00161 0.00067 2.06403 A35 1.79904 0.00002 0.00050 -0.00052 -0.00002 1.79902 A36 1.90856 -0.00008 0.00010 -0.00062 -0.00052 1.90804 A37 1.91034 0.00003 0.00087 -0.00063 0.00024 1.91058 A38 1.94525 0.00003 -0.00147 -0.00001 -0.00148 1.94378 A39 1.87356 0.00014 0.00132 -0.00006 0.00125 1.87481 A40 1.98729 -0.00047 -0.00137 0.00046 -0.00091 1.98639 A41 1.85216 -0.00003 0.00046 0.00045 0.00091 1.85307 A42 1.92927 0.00019 0.00074 -0.00065 0.00009 1.92937 A43 1.86862 0.00017 0.00057 -0.00017 0.00039 1.86901 A44 2.00894 -0.00003 0.00036 -0.00031 0.00006 2.00900 A45 2.14294 0.00009 -0.00012 -0.00027 -0.00039 2.14255 A46 2.00202 0.00019 -0.00065 0.00164 0.00100 2.00301 A47 2.06551 -0.00006 -0.00022 0.00002 -0.00020 2.06531 A48 1.97958 0.00001 0.00092 -0.00023 0.00068 1.98026 A49 2.04325 -0.00019 -0.00252 0.00120 -0.00132 2.04192 A50 2.20120 0.00030 0.00050 0.00036 0.00088 2.20207 A51 1.97785 -0.00001 0.00119 -0.00080 0.00040 1.97826 A52 1.95675 -0.00009 -0.00064 0.00022 -0.00041 1.95634 A53 2.05715 0.00024 0.00381 -0.00209 0.00173 2.05887 A54 1.86995 0.00005 -0.00156 0.00105 -0.00050 1.86945 A55 1.90404 0.00003 -0.00286 0.00330 0.00044 1.90448 A56 1.92461 -0.00014 -0.00001 0.00008 0.00006 1.92468 A57 1.94261 -0.00003 0.00109 -0.00126 -0.00015 1.94246 A58 1.89083 0.00007 -0.00023 -0.00070 -0.00093 1.88990 A59 1.93093 0.00002 0.00342 -0.00239 0.00102 1.93195 A60 1.90104 0.00044 -0.00259 0.00290 0.00032 1.90137 A61 2.00512 0.00003 -0.00107 0.00096 -0.00011 2.00501 A62 1.85062 -0.00013 0.00171 -0.00128 0.00042 1.85104 A63 2.02219 -0.00051 0.00043 -0.00169 -0.00125 2.02094 A64 1.79185 -0.00004 0.00196 -0.00155 0.00040 1.79225 A65 1.87220 0.00022 0.00021 0.00023 0.00044 1.87264 A66 2.09685 -0.00075 -0.00176 -0.00131 -0.00304 2.09382 A67 2.01795 0.00037 0.00116 0.00107 0.00226 2.02021 A68 2.18261 -0.00001 0.00005 0.00067 0.00075 2.18336 A69 2.07999 -0.00031 0.00029 -0.00087 -0.00055 2.07944 A70 2.18719 0.00025 0.00129 -0.00039 0.00089 2.18808 A71 2.13332 -0.00027 -0.00090 0.00023 -0.00067 2.13264 A72 1.96262 0.00002 -0.00036 0.00021 -0.00017 1.96245 A73 1.92140 -0.00019 0.00033 -0.00124 -0.00091 1.92049 A74 1.97512 0.00001 0.00009 0.00012 0.00021 1.97533 A75 1.89900 -0.00011 -0.00134 0.00085 -0.00049 1.89852 A76 1.88918 0.00005 0.00026 -0.00031 -0.00005 1.88913 A77 1.89991 0.00018 0.00068 0.00018 0.00086 1.90077 A78 1.87757 0.00009 0.00000 0.00045 0.00044 1.87801 A79 3.15302 -0.00006 0.00070 -0.00461 -0.00391 3.14912 A80 3.15481 0.00059 0.01021 -0.00346 0.00674 3.16155 D1 -1.03819 0.00008 0.00242 0.00112 0.00354 -1.03465 D2 3.13978 0.00016 0.00306 0.00007 0.00313 -3.14028 D3 1.06847 -0.00002 0.00099 0.00129 0.00228 1.07076 D4 1.03468 0.00005 0.00262 0.00074 0.00336 1.03804 D5 -1.07053 0.00013 0.00326 -0.00031 0.00295 -1.06758 D6 3.14135 -0.00005 0.00119 0.00091 0.00210 -3.13973 D7 -3.13385 0.00022 0.00399 0.00001 0.00400 -3.12985 D8 1.04413 0.00030 0.00462 -0.00104 0.00359 1.04772 D9 -1.02718 0.00012 0.00255 0.00018 0.00274 -1.02444 D10 -3.06720 0.00006 0.00118 0.00200 0.00318 -3.06402 D11 -0.96229 0.00007 -0.00002 0.00297 0.00296 -0.95933 D12 1.16169 0.00002 0.00236 0.00219 0.00455 1.16624 D13 1.15243 0.00003 0.00057 0.00209 0.00266 1.15509 D14 -3.02584 0.00004 -0.00063 0.00306 0.00244 -3.02340 D15 -0.90186 -0.00001 0.00175 0.00228 0.00403 -0.89783 D16 -0.96244 0.00017 0.00058 0.00285 0.00344 -0.95900 D17 1.14248 0.00018 -0.00062 0.00382 0.00321 1.14569 D18 -3.01673 0.00013 0.00176 0.00304 0.00481 -3.01192 D19 1.32639 -0.00008 -0.00325 -0.00542 -0.00867 1.31772 D20 -2.82917 -0.00002 -0.00170 -0.00562 -0.00731 -2.83649 D21 -0.76348 -0.00005 -0.00267 -0.00610 -0.00876 -0.77225 D22 -2.81624 -0.00009 -0.00302 -0.00381 -0.00683 -2.82306 D23 -0.68862 -0.00004 -0.00146 -0.00401 -0.00547 -0.69409 D24 1.37707 -0.00007 -0.00243 -0.00449 -0.00692 1.37015 D25 -0.79987 -0.00014 -0.00199 -0.00684 -0.00882 -0.80869 D26 1.32775 -0.00008 -0.00043 -0.00704 -0.00747 1.32029 D27 -2.88974 -0.00011 -0.00140 -0.00752 -0.00891 -2.89866 D28 2.77273 -0.00002 0.00405 0.00309 0.00714 2.77986 D29 0.49422 0.00004 0.00494 0.00152 0.00646 0.50068 D30 -1.46470 0.00025 0.00521 0.00407 0.00928 -1.45542 D31 2.75688 -0.00007 -0.00303 0.00372 0.00069 2.75757 D32 -1.43829 -0.00001 -0.00182 0.00371 0.00190 -1.43640 D33 0.62224 0.00001 -0.00227 0.00435 0.00208 0.62432 D34 -1.40869 -0.00004 -0.00162 0.00310 0.00148 -1.40721 D35 0.67933 0.00003 -0.00041 0.00310 0.00269 0.68201 D36 2.73986 0.00005 -0.00086 0.00373 0.00287 2.74273 D37 0.66724 -0.00007 -0.00200 0.00335 0.00135 0.66859 D38 2.75525 -0.00001 -0.00078 0.00334 0.00256 2.75781 D39 -1.46740 0.00001 -0.00124 0.00398 0.00275 -1.46466 D40 1.67372 0.00002 0.00538 -0.00421 0.00118 1.67490 D41 -0.35183 -0.00001 0.00494 -0.00352 0.00142 -0.35042 D42 -2.45417 -0.00003 0.00343 -0.00346 -0.00003 -2.45420 D43 -0.46875 0.00006 0.00554 -0.00345 0.00209 -0.46667 D44 -2.49431 0.00003 0.00509 -0.00277 0.00233 -2.49198 D45 1.68654 0.00001 0.00359 -0.00270 0.00088 1.68742 D46 -2.58099 -0.00007 0.00580 -0.00560 0.00020 -2.58079 D47 1.67664 -0.00009 0.00535 -0.00492 0.00044 1.67707 D48 -0.42570 -0.00011 0.00385 -0.00485 -0.00101 -0.42671 D49 -0.08648 0.00004 -0.00617 0.00143 -0.00473 -0.09121 D50 -2.13589 0.00005 -0.00656 0.00234 -0.00422 -2.14010 D51 2.12322 0.00011 -0.00665 0.00213 -0.00451 2.11872 D52 -2.95119 -0.00004 -0.00163 -0.00047 -0.00210 -2.95329 D53 -1.01955 -0.00002 -0.00121 -0.00112 -0.00233 -1.02188 D54 1.14855 0.00008 -0.00111 -0.00060 -0.00171 1.14685 D55 -0.77805 -0.00005 -0.00289 -0.00044 -0.00334 -0.78138 D56 1.15359 -0.00003 -0.00247 -0.00109 -0.00357 1.15002 D57 -2.96149 0.00007 -0.00237 -0.00058 -0.00294 -2.96443 D58 1.24608 -0.00002 -0.00192 -0.00093 -0.00285 1.24323 D59 -3.10547 0.00000 -0.00150 -0.00158 -0.00308 -3.10855 D60 -0.93736 0.00010 -0.00139 -0.00106 -0.00246 -0.93982 D61 -0.96643 -0.00004 0.00362 -0.00081 0.00281 -0.96362 D62 -2.98761 -0.00011 0.00309 -0.00131 0.00178 -2.98584 D63 1.23056 -0.00014 0.00232 -0.00133 0.00099 1.23154 D64 3.14136 0.00006 0.00417 -0.00110 0.00306 -3.13876 D65 1.12018 -0.00001 0.00363 -0.00160 0.00203 1.12220 D66 -0.94484 -0.00004 0.00286 -0.00162 0.00124 -0.94360 D67 1.18251 0.00006 0.00306 0.00016 0.00323 1.18573 D68 -0.83868 -0.00001 0.00253 -0.00033 0.00219 -0.83649 D69 -2.90369 -0.00004 0.00176 -0.00036 0.00140 -2.90229 D70 0.61583 -0.00009 -0.00955 0.00118 -0.00837 0.60746 D71 -2.13693 -0.00006 -0.00957 0.00276 -0.00681 -2.14374 D72 2.96028 0.00010 -0.00842 0.00229 -0.00613 2.95414 D73 2.82122 -0.00026 -0.01199 0.00099 -0.01100 2.81022 D74 0.06846 -0.00024 -0.01202 0.00257 -0.00944 0.05902 D75 -1.11751 -0.00008 -0.01087 0.00211 -0.00877 -1.12628 D76 -1.45202 -0.00010 -0.01075 0.00110 -0.00965 -1.46167 D77 2.07841 -0.00008 -0.01077 0.00268 -0.00810 2.07031 D78 0.89243 0.00008 -0.00963 0.00221 -0.00742 0.88502 D79 0.02064 -0.00010 0.00371 -0.00379 -0.00007 0.02056 D80 2.70274 -0.00009 -0.00349 0.00098 -0.00251 2.70023 D81 -2.72025 -0.00008 0.00357 -0.00209 0.00148 -2.71878 D82 -0.03815 -0.00007 -0.00364 0.00268 -0.00096 -0.03911 D83 -1.76895 0.00004 0.00749 -0.00101 0.00647 -1.76248 D84 0.53249 -0.00024 0.00477 0.00014 0.00491 0.53740 D85 2.59687 -0.00004 0.00557 0.00011 0.00568 2.60254 D86 0.93228 0.00002 0.00013 0.00378 0.00391 0.93619 D87 -3.04946 -0.00026 -0.00259 0.00494 0.00235 -3.04711 D88 -0.98509 -0.00006 -0.00179 0.00491 0.00312 -0.98197 D89 -3.00719 0.00017 0.00544 0.00052 0.00595 -3.00124 D90 -0.70575 -0.00011 0.00272 0.00167 0.00439 -0.70136 D91 1.35863 0.00009 0.00352 0.00164 0.00516 1.36378 D92 -2.22599 -0.00008 -0.00830 0.00360 -0.00470 -2.23069 D93 -0.16621 -0.00002 -0.01134 0.00621 -0.00513 -0.17134 D94 1.93706 0.00006 -0.00858 0.00287 -0.00572 1.93134 D95 0.98949 0.00048 0.05532 -0.01450 0.04081 1.03030 D96 -2.07334 -0.00035 0.00973 -0.02757 -0.01783 -2.09117 D97 -1.05188 0.00046 0.05734 -0.01541 0.04192 -1.00996 D98 2.16848 -0.00037 0.01175 -0.02847 -0.01672 2.15176 D99 3.09744 0.00043 0.05397 -0.01188 0.04208 3.13952 D100 0.03461 -0.00040 0.00838 -0.02495 -0.01656 0.01805 D101 1.53694 0.00007 0.00864 -0.00593 0.00271 1.53966 D102 -0.75538 0.00006 0.01222 -0.00855 0.00367 -0.75171 D103 -2.78967 0.00007 0.01046 -0.00698 0.00349 -2.78617 D104 3.06560 -0.00006 0.00953 -0.01121 -0.00169 3.06391 D105 -1.10107 -0.00014 0.01017 -0.01242 -0.00226 -1.10333 D106 0.98492 -0.00010 0.00931 -0.01120 -0.00190 0.98301 D107 -0.97534 0.00012 0.00507 -0.00762 -0.00254 -0.97788 D108 1.14118 0.00004 0.00571 -0.00883 -0.00312 1.13807 D109 -3.05602 0.00008 0.00485 -0.00762 -0.00276 -3.05877 D110 1.01339 -0.00007 0.00789 -0.01033 -0.00245 1.01095 D111 3.12991 -0.00014 0.00853 -0.01155 -0.00302 3.12689 D112 -1.06729 -0.00010 0.00767 -0.01033 -0.00266 -1.06995 D113 -1.60372 0.00023 0.01441 0.00677 0.02120 -1.58253 D114 1.53483 0.00059 0.02076 0.00833 0.02911 1.56393 D115 1.61301 -0.00102 -0.03838 -0.00557 -0.04396 1.56905 D116 -1.53163 -0.00066 -0.03203 -0.00400 -0.03605 -1.56768 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.080141 0.001800 NO RMS Displacement 0.013323 0.001200 NO Predicted change in Energy=-1.069461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004218 1.037535 -0.346380 2 1 0 -1.657117 1.446984 0.431905 3 1 0 -1.074354 1.684127 -1.225829 4 6 0 0.428747 1.004002 0.150705 5 6 0 1.145226 2.280776 0.586951 6 1 0 0.821976 2.640018 1.563885 7 6 0 2.603727 1.815507 0.546857 8 1 0 3.317419 2.632883 0.451787 9 1 0 2.826936 1.285363 1.479511 10 6 0 2.629465 0.856329 -0.662647 11 1 0 2.973375 1.393456 -1.553337 12 8 0 1.263518 0.465686 -0.887090 13 6 0 3.469525 -0.422554 -0.535300 14 1 0 3.541366 -0.887216 -1.520671 15 35 0 5.349910 0.139143 -0.162305 16 6 0 3.038061 -1.474219 0.490531 17 1 0 2.952499 -1.042124 1.493144 18 1 0 3.835391 -2.222593 0.547952 19 6 0 1.758059 -2.211512 0.114808 20 1 0 1.622772 -2.389021 -0.951959 21 6 0 0.570760 -2.238661 0.983300 22 1 0 0.630263 -1.682894 1.922223 23 8 0 1.463210 -3.362306 0.929624 24 6 0 -1.485507 -0.385671 -0.703319 25 1 0 -0.768634 -0.797572 -1.422216 26 6 0 -0.872636 -2.448240 0.530431 27 8 0 -1.537781 -1.171761 0.483290 28 6 0 -2.847409 -0.328551 -1.368862 29 1 0 -2.901624 0.256869 -2.288229 30 6 0 -3.932586 -0.900896 -0.912688 31 6 0 -5.013042 -1.481326 -0.484319 32 1 0 -5.334815 -2.480383 -0.749291 33 35 0 -6.233372 -0.612813 0.730886 34 1 0 0.458879 0.345072 1.030580 35 17 0 0.873428 3.676783 -0.563439 36 6 0 -1.036343 -3.328188 -0.705307 37 1 0 -2.096710 -3.489561 -0.912019 38 1 0 -0.573997 -2.903416 -1.600369 39 1 0 -0.561722 -4.294002 -0.514802 40 1 0 -1.380665 -2.954136 1.360613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095287 0.000000 3 H 1.093814 1.773113 0.000000 4 C 1.517105 2.150845 2.148656 0.000000 5 C 2.652709 2.927862 2.927233 1.527679 0.000000 6 H 3.090639 2.974999 3.506038 2.197329 1.089929 7 C 3.797417 4.278296 4.085089 2.354998 1.531440 8 H 4.675335 5.113978 4.796061 3.329915 2.204694 9 H 4.251239 4.607638 4.764235 2.756120 2.148409 10 C 3.651920 4.463374 3.836756 2.350853 2.406972 11 H 4.171891 5.038404 4.071346 3.087161 2.951322 12 O 2.400418 3.351538 2.658004 1.436540 2.341227 13 C 4.709769 5.541942 5.055864 3.428119 3.737621 14 H 5.074048 6.023725 5.291843 4.007318 4.496636 15 Br 6.419963 7.152759 6.692475 5.006376 4.777797 16 C 4.832116 5.530060 5.461958 3.614634 4.206199 17 H 4.833678 5.345133 5.571427 3.515409 3.889613 18 H 5.903396 6.606581 6.520303 4.708922 5.245841 19 C 4.289426 5.014835 4.999587 3.479640 4.558414 20 H 4.359941 5.233324 4.892854 3.762203 4.939969 21 C 3.870668 4.341827 4.793216 3.350858 4.573010 22 H 3.901131 4.153227 4.914547 3.224639 4.214122 23 O 5.203363 5.754428 6.045799 4.554282 5.662413 24 C 1.544202 2.162592 2.173965 2.514938 3.961753 25 H 2.140220 3.043879 2.508159 2.674598 4.144375 26 C 3.596767 3.974655 4.494618 3.708877 5.141843 27 O 2.419510 2.621966 3.360348 2.951574 4.373703 28 C 2.511775 2.795009 2.686085 3.849413 5.155087 29 H 2.824954 3.219362 2.550426 4.194994 5.360956 30 C 3.557184 3.535283 3.866509 4.876543 6.177065 31 C 4.736492 4.547164 5.107171 6.016077 7.295567 32 H 5.593939 5.508620 5.976768 6.794820 8.151386 33 Br 5.588220 5.027352 5.976633 6.880010 7.926997 34 H 2.125130 2.459687 3.038955 1.099672 2.101149 35 Cl 3.246275 3.516585 2.864139 2.802053 1.829237 36 C 4.380571 4.947816 5.039413 4.652646 6.155457 37 H 4.691277 5.135061 5.283061 5.263025 6.786299 38 H 4.157965 4.922323 4.629923 4.397689 5.883531 39 H 5.352518 5.920732 6.042050 5.430725 6.881514 40 H 4.357634 4.506526 5.319491 4.517157 5.863700 6 7 8 9 10 6 H 0.000000 7 C 2.211062 0.000000 8 H 2.732041 1.089265 0.000000 9 H 2.421171 1.095773 1.764257 0.000000 10 C 3.377278 1.543887 2.207123 2.193606 0.000000 11 H 3.987419 2.173841 2.382241 3.038305 1.095495 12 O 3.306049 2.382096 3.272285 2.952448 1.438328 13 C 4.560202 2.632412 3.214526 2.718339 1.535402 14 H 5.417651 3.529668 4.041267 3.772480 2.146559 15 Br 5.453099 3.294636 3.275190 3.220990 2.857536 16 C 4.794795 3.318752 4.116774 2.939038 2.632152 17 H 4.254680 3.030372 3.837091 2.330911 2.890659 18 H 5.810144 4.221759 4.883973 3.767033 3.521302 19 C 5.149118 4.137476 5.100326 3.902954 3.282595 20 H 5.679962 4.570206 5.482869 4.567620 3.410195 21 C 4.919522 4.556283 5.617703 4.213704 4.065264 22 H 4.341973 4.245586 5.292346 3.719128 4.138359 23 O 6.069709 5.315735 6.293546 4.874726 4.657506 24 C 4.429389 4.809361 5.789131 5.114124 4.298513 25 H 4.823263 4.698750 5.654710 5.068211 3.854791 26 C 5.461694 5.501355 6.586392 5.341102 4.960678 27 O 4.611485 5.106848 6.168410 5.106923 4.774124 28 C 5.556779 6.162941 7.077426 6.551041 5.647905 29 H 5.863734 6.385605 7.199279 6.933257 5.796103 30 C 6.424745 7.227206 8.179973 7.496231 6.797858 31 C 7.431558 8.363468 9.338073 8.542625 7.994020 32 H 8.335188 9.118942 10.121721 9.260808 8.635445 33 Br 7.813626 9.166511 10.091088 9.287233 9.091216 34 H 2.383910 2.645097 3.706796 2.587157 2.799973 35 Cl 2.367074 2.773273 2.844909 3.702530 3.323925 36 C 6.649967 6.424611 7.471846 6.401813 5.563286 37 H 7.226380 7.236448 8.285957 7.263718 6.425393 38 H 6.533828 6.080851 7.071427 6.212719 5.027641 39 H 7.369952 6.962276 7.997735 6.825657 6.060647 40 H 6.015605 6.267940 7.356136 5.974227 5.890192 11 12 13 14 15 11 H 0.000000 12 O 2.056272 0.000000 13 C 2.140201 2.403995 0.000000 14 H 2.350563 2.724033 1.091800 0.000000 15 Br 3.025920 4.162996 1.997618 2.483828 0.000000 16 C 3.522093 2.968177 1.531172 2.154721 2.893748 17 H 3.900453 3.285067 2.183064 3.074710 3.143800 18 H 4.270164 3.987571 2.132471 2.479694 2.894137 19 C 4.153974 2.900993 2.559712 2.758394 4.301600 20 H 4.061148 2.877954 2.729669 2.501971 4.572387 21 C 5.039779 3.360323 3.742623 4.113487 5.459545 22 H 5.199387 3.593000 3.960970 4.578334 5.471759 23 O 5.573417 4.241916 3.848824 4.055706 5.344052 24 C 4.875392 2.883699 4.958017 5.117525 6.876848 25 H 4.338252 2.451902 4.346176 4.312056 6.316755 26 C 5.821728 3.881170 4.908518 5.111480 6.774548 27 O 5.574829 3.522279 5.164489 5.467592 7.040990 28 C 6.072962 4.214574 6.372387 6.414951 8.298828 29 H 6.028889 4.399454 6.642733 6.588641 8.521808 30 C 7.305257 5.372867 7.427144 7.498652 9.370671 31 C 8.555118 6.583942 8.548540 8.637412 10.493826 32 H 9.202127 7.227469 9.044161 9.050955 11.016796 33 Br 9.695720 7.744958 9.787014 10.034456 11.641978 34 H 3.754788 2.083136 3.479256 4.186782 5.038608 35 Cl 3.256265 3.250857 4.852327 5.372548 5.719676 36 C 6.252273 4.440257 5.364182 5.251531 7.287075 37 H 7.068303 5.189965 6.366429 6.239436 8.317554 38 H 5.572179 3.903342 4.862007 4.583408 6.813066 39 H 6.776625 5.111235 5.589228 5.427089 7.397595 40 H 6.808107 4.872274 5.790314 6.066329 7.562294 16 17 18 19 20 16 C 0.000000 17 H 1.095107 0.000000 18 H 1.095033 1.751112 0.000000 19 C 1.524196 2.166556 2.122038 0.000000 20 H 2.218261 3.092060 2.678267 1.089863 0.000000 21 C 2.629594 2.713728 3.293570 1.471290 2.207841 22 H 2.809053 2.446932 3.528845 2.195019 3.121635 23 O 2.497565 2.814033 2.659298 1.440551 2.124405 24 C 4.803424 4.995125 5.766447 3.811003 3.706296 25 H 4.313627 4.733494 5.206659 3.278086 2.910785 26 C 4.030367 4.187557 4.713464 2.673825 2.903110 27 O 4.585833 4.604262 5.475346 3.475546 3.678417 28 C 6.277631 6.506858 7.205650 5.192028 4.939824 29 H 6.782184 7.089211 7.718745 5.794837 5.408928 30 C 7.133557 7.294681 8.013852 5.929325 5.751352 31 C 8.109910 8.219070 8.939230 6.836661 6.713913 32 H 8.523765 8.704980 9.265094 7.150372 6.961137 33 Br 9.314465 9.227436 10.198277 8.173027 8.228358 34 H 3.202133 2.890747 4.269271 3.010421 3.572167 35 Cl 5.685887 5.551590 6.694106 5.992880 6.124251 36 C 4.633357 5.096090 5.150417 3.119012 2.830859 37 H 5.691628 6.104856 6.239114 4.188917 3.879089 38 H 4.411511 5.046821 4.951920 2.976415 2.347516 39 H 4.681913 5.191946 4.975418 3.180339 2.931223 40 H 4.740499 4.738108 5.329429 3.457616 3.832489 21 22 23 24 25 21 C 0.000000 22 H 1.092700 0.000000 23 O 1.435941 2.121197 0.000000 24 C 3.241372 3.612858 4.496865 0.000000 25 H 3.107607 3.731752 4.134022 1.095619 0.000000 26 C 1.527222 2.186674 2.539892 2.480311 2.558974 27 O 2.415416 2.651829 3.742145 1.424328 2.088673 28 C 4.567830 4.975910 5.750491 1.516901 2.131697 29 H 5.384053 5.827933 6.519569 2.220402 2.532088 30 C 5.066015 5.428428 6.210255 2.509480 3.206382 31 C 5.822913 6.138319 6.890513 3.700261 4.400247 32 H 6.159230 6.584461 7.057597 4.382591 4.912706 33 Br 7.000237 7.047968 8.175365 4.964954 5.876508 34 H 2.586587 2.221947 3.842334 2.705740 2.971302 35 Cl 6.121805 5.913019 7.219824 4.699752 4.842905 36 C 2.573178 3.519727 2.986960 2.976602 2.643793 37 H 3.503196 4.328204 4.010096 3.170372 3.044813 38 H 2.903052 3.917724 3.280496 2.823931 2.122310 39 H 2.784106 3.765341 2.656082 4.020444 3.618181 40 H 2.112422 2.444441 2.905164 3.296637 3.573441 26 27 28 29 30 26 C 0.000000 27 O 1.440152 0.000000 28 C 3.464119 2.420040 0.000000 29 H 4.402187 3.403288 1.091280 0.000000 30 C 3.720236 2.785177 1.308924 2.072539 0.000000 31 C 4.371225 3.620710 2.607925 3.276203 1.299148 32 H 4.642172 4.201097 3.346855 3.972568 2.118424 33 Br 5.669786 4.735220 3.994307 4.579514 2.842173 34 H 3.134593 2.566507 4.140366 4.723902 4.961219 35 Cl 6.462290 5.515247 5.525942 5.377892 6.646420 36 C 1.525831 2.512844 3.566243 4.340225 3.784571 37 H 2.159484 2.762514 3.280890 4.071558 3.173582 38 H 2.199245 2.875611 3.442663 3.984771 3.970278 39 H 2.143833 3.420127 4.656027 5.415775 4.799396 40 H 1.096916 1.992798 4.061412 5.092928 3.986977 31 32 33 34 35 31 C 0.000000 32 H 1.082526 0.000000 33 Br 1.928793 2.546792 0.000000 34 H 5.964274 6.687154 6.767096 0.000000 35 Cl 7.827061 8.745714 8.401341 3.716591 0.000000 36 C 4.390202 4.381503 6.036972 4.329184 7.262023 37 H 3.566641 3.395621 5.299697 5.000914 7.765289 38 H 4.793019 4.854757 6.535299 4.305973 6.816838 39 H 5.265580 5.111420 6.875355 4.995082 8.099101 40 H 4.332102 4.506821 5.424677 3.791783 7.263057 36 37 38 39 40 36 C 0.000000 37 H 1.092314 0.000000 38 H 1.093311 1.770888 0.000000 39 H 1.092865 1.777947 1.764181 0.000000 40 H 2.127557 2.442182 3.069315 2.446035 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807074 -1.405409 0.245503 2 1 0 -1.432338 -1.825464 -0.549639 3 1 0 -0.760143 -2.131344 1.062354 4 6 0 0.589567 -1.141405 -0.284877 5 6 0 1.445144 -2.270031 -0.857586 6 1 0 1.132491 -2.579886 -1.854673 7 6 0 2.833053 -1.624203 -0.813733 8 1 0 3.648081 -2.346856 -0.814697 9 1 0 2.950581 -0.988583 -1.698545 10 6 0 2.783560 -0.781381 0.478857 11 1 0 3.227369 -1.346299 1.305906 12 8 0 1.388781 -0.593516 0.775652 13 6 0 3.448511 0.602234 0.448716 14 1 0 3.498907 0.982695 1.470840 15 35 0 5.369141 0.325685 -0.025811 16 6 0 2.847216 1.675875 -0.462453 17 1 0 2.778408 1.327322 -1.498327 18 1 0 3.540024 2.523834 -0.471344 19 6 0 1.499400 2.203772 0.014929 20 1 0 1.384203 2.266452 1.096873 21 6 0 0.285438 2.153279 -0.814794 22 1 0 0.378613 1.695825 -1.802745 23 8 0 1.029099 3.374305 -0.680670 24 6 0 -1.451262 -0.094493 0.746580 25 1 0 -0.765214 0.341605 1.481113 26 6 0 -1.154188 2.131920 -0.305453 27 8 0 -1.649202 0.780601 -0.359648 28 6 0 -2.767923 -0.387532 1.440497 29 1 0 -2.711442 -1.054543 2.302355 30 6 0 -3.934000 0.076930 1.069253 31 6 0 -5.095346 0.547514 0.726309 32 1 0 -5.531053 1.468558 1.091960 33 35 0 -6.241584 -0.360855 -0.531168 34 1 0 0.501401 -0.408458 -1.099918 35 17 0 1.398075 -3.786386 0.164451 36 6 0 -1.380344 2.869495 1.010980 37 1 0 -2.443782 2.872339 1.260464 38 1 0 -0.833276 2.430562 1.849659 39 1 0 -1.040213 3.901991 0.898655 40 1 0 -1.754332 2.639235 -1.070753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3545190 0.0726545 0.0629603 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2763.3400734051 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.29D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001198 -0.000097 -0.001020 Ang= -0.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22768882 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0063 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 -0.000028090 -0.000215704 0.000034945 2 1 0.000018959 0.000016709 -0.000003116 3 1 0.000041862 0.000029785 -0.000047345 4 6 0.000092027 0.000026137 -0.000454431 5 6 -0.000304250 0.000061745 0.000026854 6 1 -0.000050531 0.000049719 0.000028979 7 6 0.000372310 0.000025578 0.000134166 8 1 0.000005513 -0.000011418 -0.000045098 9 1 -0.000042356 0.000017982 -0.000016452 10 6 -0.000241728 -0.000220589 -0.000087594 11 1 0.000055813 -0.000003495 -0.000016295 12 8 -0.000011407 0.000192039 0.000073566 13 6 -0.000064620 -0.000013689 -0.000013167 14 1 -0.000026705 -0.000015279 -0.000029483 15 35 0.000056125 0.000036440 0.000034960 16 6 0.000204688 -0.000131576 0.000095674 17 1 -0.000010071 0.000138704 -0.000049337 18 1 0.000000074 0.000019841 0.000041477 19 6 0.000047004 -0.000191470 0.000154296 20 1 -0.000109191 0.000047361 -0.000094223 21 6 -0.000186315 -0.000480331 -0.000000255 22 1 0.000074413 0.000115444 0.000011501 23 8 -0.000026378 0.000494514 -0.000217777 24 6 0.000097305 0.000018954 0.000788583 25 1 0.000015259 -0.000016567 -0.000136070 26 6 0.000128931 0.000386824 0.000067378 27 8 -0.000046867 0.000060693 -0.000284478 28 6 0.000011248 -0.000152971 -0.000490677 29 1 -0.000135853 0.000014693 0.000007101 30 6 0.000108078 0.000023697 0.000142230 31 6 -0.000044683 0.000020706 0.000134529 32 1 -0.000072858 0.000029486 -0.000139792 33 35 0.000008907 -0.000017852 -0.000005769 34 1 0.000096255 -0.000131556 0.000277008 35 17 0.000003673 -0.000205408 0.000113897 36 6 -0.000006630 -0.000175646 -0.000118012 37 1 0.000005933 0.000032392 0.000052893 38 1 -0.000025844 0.000039970 -0.000040149 39 1 0.000063598 0.000055363 -0.000000547 40 1 -0.000073598 0.000028773 0.000070029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788583 RMS 0.000157111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412810 RMS 0.000080436 Search for a local minimum. Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 DE= -1.07D-04 DEPred=-1.07D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.9015D-01 3.4146D-01 Trust test= 1.00D+00 RLast= 1.14D-01 DXMaxT set to 3.51D-01 ITU= 1 -1 1 0 -1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00193 0.00390 0.00400 0.00405 0.00481 Eigenvalues --- 0.00531 0.00794 0.01234 0.01558 0.01723 Eigenvalues --- 0.01931 0.01965 0.02212 0.02272 0.02400 Eigenvalues --- 0.02766 0.02953 0.03232 0.03406 0.03594 Eigenvalues --- 0.03739 0.03806 0.04109 0.04169 0.04411 Eigenvalues --- 0.04575 0.04784 0.04846 0.04978 0.05218 Eigenvalues --- 0.05256 0.05448 0.05498 0.05871 0.05897 Eigenvalues --- 0.06582 0.06762 0.06948 0.07424 0.07632 Eigenvalues --- 0.07912 0.07950 0.08039 0.08162 0.08631 Eigenvalues --- 0.08828 0.09581 0.09922 0.10735 0.11036 Eigenvalues --- 0.11954 0.12745 0.14299 0.14653 0.14727 Eigenvalues --- 0.15438 0.15553 0.15810 0.15890 0.15999 Eigenvalues --- 0.16010 0.16082 0.16472 0.17681 0.18009 Eigenvalues --- 0.18363 0.18536 0.19939 0.20260 0.21214 Eigenvalues --- 0.21322 0.21943 0.22038 0.23615 0.25762 Eigenvalues --- 0.26350 0.26949 0.27759 0.28049 0.28256 Eigenvalues --- 0.28697 0.28800 0.29170 0.29822 0.30085 Eigenvalues --- 0.30213 0.30862 0.31189 0.31421 0.31569 Eigenvalues --- 0.31838 0.31856 0.32004 0.32183 0.32398 Eigenvalues --- 0.32569 0.32629 0.32718 0.32818 0.32904 Eigenvalues --- 0.33278 0.33568 0.34044 0.34061 0.34102 Eigenvalues --- 0.34196 0.34356 0.34616 0.35217 0.36478 Eigenvalues --- 0.37604 0.40972 0.65839 0.67623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.14246001D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86139 0.03604 0.05980 0.04276 Iteration 1 RMS(Cart)= 0.00579893 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06979 -0.00001 -0.00010 0.00011 0.00002 2.06981 R2 2.06701 0.00005 -0.00011 0.00033 0.00022 2.06723 R3 2.86691 0.00001 0.00013 -0.00008 0.00005 2.86696 R4 2.91812 -0.00022 0.00010 -0.00082 -0.00072 2.91739 R5 2.88690 -0.00011 0.00019 -0.00062 -0.00043 2.88647 R6 2.71467 -0.00015 -0.00027 -0.00043 -0.00069 2.71397 R7 2.07808 0.00030 0.00004 0.00098 0.00102 2.07910 R8 2.05967 0.00006 -0.00013 0.00039 0.00026 2.05993 R9 2.89400 0.00025 0.00016 0.00080 0.00096 2.89496 R10 3.45676 -0.00023 0.00032 -0.00122 -0.00090 3.45586 R11 2.05841 0.00000 -0.00014 0.00023 0.00008 2.05850 R12 2.07071 -0.00003 -0.00006 -0.00004 -0.00010 2.07061 R13 2.91752 0.00013 0.00042 0.00015 0.00056 2.91809 R14 2.07018 0.00003 -0.00014 0.00035 0.00021 2.07039 R15 2.71805 -0.00008 -0.00016 -0.00027 -0.00044 2.71761 R16 2.90149 -0.00009 0.00006 -0.00018 -0.00012 2.90136 R17 2.06320 0.00003 -0.00009 0.00025 0.00016 2.06336 R18 3.77495 0.00007 0.00011 0.00045 0.00056 3.77551 R19 2.89350 -0.00012 -0.00015 -0.00004 -0.00018 2.89331 R20 2.06945 0.00001 -0.00004 0.00006 0.00003 2.06948 R21 2.06931 -0.00001 -0.00014 0.00017 0.00003 2.06934 R22 2.88031 0.00009 0.00030 0.00016 0.00047 2.88078 R23 2.05954 0.00010 -0.00005 0.00040 0.00035 2.05989 R24 2.78034 0.00011 -0.00004 0.00088 0.00085 2.78118 R25 2.72225 -0.00034 -0.00027 -0.00082 -0.00109 2.72115 R26 2.06490 0.00007 0.00008 0.00016 0.00024 2.06514 R27 2.71353 -0.00022 -0.00041 -0.00035 -0.00076 2.71277 R28 2.88603 -0.00009 0.00002 -0.00020 -0.00018 2.88585 R29 2.07042 0.00011 -0.00007 0.00046 0.00039 2.07081 R30 2.69159 -0.00041 -0.00038 -0.00075 -0.00113 2.69046 R31 2.86653 0.00026 0.00025 0.00065 0.00091 2.86743 R32 2.72149 -0.00023 -0.00026 -0.00020 -0.00046 2.72103 R33 2.88340 0.00011 0.00010 0.00034 0.00044 2.88384 R34 2.07287 0.00007 -0.00007 0.00040 0.00033 2.07320 R35 2.06222 0.00001 -0.00001 0.00004 0.00003 2.06225 R36 2.47351 0.00002 0.00002 0.00006 0.00008 2.47359 R37 2.45503 0.00007 0.00002 0.00008 0.00010 2.45514 R38 2.04568 0.00003 -0.00004 0.00015 0.00011 2.04579 R39 3.64489 -0.00002 0.00032 -0.00055 -0.00023 3.64466 R40 2.06417 -0.00002 0.00000 -0.00006 -0.00006 2.06412 R41 2.06606 0.00004 0.00001 0.00007 0.00008 2.06613 R42 2.06522 -0.00002 -0.00007 0.00002 -0.00004 2.06517 A1 1.88821 0.00002 0.00003 0.00005 0.00008 1.88830 A2 1.91610 0.00002 0.00004 0.00019 0.00023 1.91632 A3 1.89969 -0.00004 -0.00021 0.00026 0.00005 1.89974 A4 1.91460 -0.00009 -0.00003 -0.00073 -0.00077 1.91383 A5 1.91663 0.00003 0.00029 -0.00003 0.00027 1.91690 A6 1.92811 0.00007 -0.00012 0.00026 0.00014 1.92825 A7 2.11540 -0.00012 -0.00020 -0.00038 -0.00058 2.11482 A8 1.89700 -0.00002 0.00013 0.00002 0.00014 1.89714 A9 1.87684 0.00013 -0.00010 0.00114 0.00104 1.87788 A10 1.82033 0.00006 -0.00009 0.00016 0.00008 1.82040 A11 1.83326 -0.00006 0.00001 -0.00076 -0.00075 1.83251 A12 1.91513 0.00001 0.00030 -0.00025 0.00006 1.91518 A13 1.97396 0.00003 0.00017 0.00001 0.00018 1.97414 A14 1.75714 -0.00001 0.00004 0.00028 0.00032 1.75746 A15 1.96985 -0.00008 -0.00017 -0.00043 -0.00060 1.96925 A16 1.98893 0.00004 0.00016 0.00041 0.00057 1.98950 A17 1.84220 0.00000 -0.00009 -0.00013 -0.00021 1.84199 A18 1.93575 0.00001 -0.00011 -0.00015 -0.00026 1.93549 A19 1.98047 0.00006 0.00006 0.00018 0.00024 1.98071 A20 1.89516 0.00000 0.00016 -0.00066 -0.00050 1.89466 A21 1.79788 -0.00010 0.00002 -0.00013 -0.00010 1.79778 A22 1.87955 0.00000 0.00004 0.00030 0.00034 1.87989 A23 1.96806 0.00001 -0.00012 -0.00012 -0.00024 1.96783 A24 1.94209 0.00004 -0.00018 0.00040 0.00023 1.94232 A25 1.91513 0.00004 0.00009 -0.00011 -0.00002 1.91511 A26 1.84954 0.00001 -0.00007 0.00044 0.00036 1.84991 A27 2.05062 -0.00008 -0.00022 -0.00053 -0.00075 2.04987 A28 1.88013 -0.00002 0.00005 0.00016 0.00022 1.88035 A29 1.87975 -0.00001 -0.00017 0.00018 0.00001 1.87976 A30 1.88212 0.00006 0.00035 -0.00008 0.00027 1.88239 A31 1.91490 0.00006 0.00019 -0.00023 -0.00004 1.91486 A32 1.89192 0.00003 0.00001 0.00043 0.00044 1.89236 A33 1.87161 0.00003 -0.00009 -0.00012 -0.00022 1.87139 A34 2.06403 -0.00013 -0.00020 -0.00059 -0.00079 2.06325 A35 1.79902 0.00000 0.00011 0.00034 0.00045 1.79947 A36 1.90804 0.00006 0.00003 0.00038 0.00040 1.90844 A37 1.91058 0.00003 0.00019 -0.00031 -0.00012 1.91046 A38 1.94378 -0.00004 -0.00019 -0.00113 -0.00133 1.94245 A39 1.87481 0.00005 0.00023 0.00053 0.00075 1.87556 A40 1.98639 -0.00014 -0.00027 -0.00029 -0.00056 1.98583 A41 1.85307 -0.00001 0.00004 0.00045 0.00050 1.85357 A42 1.92937 0.00008 0.00015 0.00001 0.00016 1.92953 A43 1.86901 0.00007 0.00008 0.00059 0.00066 1.86967 A44 2.00900 0.00005 0.00005 0.00030 0.00035 2.00935 A45 2.14255 0.00004 -0.00003 0.00041 0.00039 2.14293 A46 2.00301 -0.00001 -0.00017 -0.00014 -0.00031 2.00270 A47 2.06531 -0.00008 0.00002 -0.00092 -0.00090 2.06441 A48 1.98026 0.00000 0.00015 0.00050 0.00064 1.98091 A49 2.04192 -0.00012 -0.00042 -0.00067 -0.00109 2.04083 A50 2.20207 0.00009 0.00008 0.00014 0.00023 2.20230 A51 1.97826 -0.00002 0.00020 0.00053 0.00073 1.97899 A52 1.95634 0.00003 -0.00016 0.00070 0.00053 1.95687 A53 2.05887 0.00009 0.00074 -0.00081 -0.00006 2.05881 A54 1.86945 0.00001 -0.00027 -0.00013 -0.00040 1.86905 A55 1.90448 -0.00018 -0.00064 0.00043 -0.00020 1.90428 A56 1.92468 0.00010 0.00007 0.00016 0.00022 1.92490 A57 1.94246 0.00007 0.00026 0.00000 0.00026 1.94272 A58 1.88990 -0.00011 -0.00012 -0.00074 -0.00085 1.88905 A59 1.93195 0.00010 0.00068 0.00026 0.00094 1.93289 A60 1.90137 0.00010 -0.00063 0.00173 0.00110 1.90247 A61 2.00501 -0.00008 -0.00024 -0.00009 -0.00032 2.00469 A62 1.85104 0.00000 0.00038 -0.00055 -0.00018 1.85086 A63 2.02094 -0.00002 0.00016 -0.00029 -0.00012 2.02082 A64 1.79225 -0.00004 0.00043 -0.00093 -0.00050 1.79175 A65 1.87264 0.00005 0.00004 -0.00011 -0.00007 1.87257 A66 2.09382 -0.00009 -0.00026 -0.00037 -0.00061 2.09321 A67 2.02021 0.00013 -0.00002 0.00095 0.00095 2.02116 A68 2.18336 0.00001 -0.00010 0.00012 0.00004 2.18340 A69 2.07944 -0.00014 0.00002 -0.00112 -0.00107 2.07836 A70 2.18808 -0.00004 0.00020 -0.00029 -0.00009 2.18800 A71 2.13264 0.00004 -0.00012 0.00015 0.00004 2.13268 A72 1.96245 0.00000 -0.00008 0.00014 0.00005 1.96251 A73 1.92049 -0.00008 0.00014 -0.00076 -0.00062 1.91987 A74 1.97533 0.00001 0.00001 0.00008 0.00009 1.97543 A75 1.89852 -0.00003 -0.00027 0.00021 -0.00006 1.89846 A76 1.88913 0.00002 0.00006 -0.00007 -0.00001 1.88912 A77 1.90077 0.00007 0.00009 0.00049 0.00057 1.90134 A78 1.87801 0.00001 -0.00003 0.00010 0.00007 1.87809 A79 3.14912 0.00025 0.00021 0.00623 0.00644 3.15555 A80 3.16155 0.00010 0.00038 0.00304 0.00342 3.16497 D1 -1.03465 0.00005 0.00018 0.00311 0.00328 -1.03137 D2 -3.14028 0.00007 0.00033 0.00316 0.00349 -3.13679 D3 1.07076 0.00000 -0.00004 0.00280 0.00276 1.07352 D4 1.03804 0.00003 0.00022 0.00284 0.00306 1.04110 D5 -1.06758 0.00005 0.00037 0.00289 0.00326 -1.06432 D6 -3.13973 -0.00002 0.00000 0.00254 0.00254 -3.13720 D7 -3.12985 0.00004 0.00049 0.00250 0.00298 -3.12686 D8 1.04772 0.00006 0.00064 0.00254 0.00319 1.05090 D9 -1.02444 0.00000 0.00027 0.00219 0.00246 -1.02198 D10 -3.06402 0.00000 -0.00001 0.00318 0.00317 -3.06085 D11 -0.95933 -0.00001 -0.00022 0.00335 0.00313 -0.95620 D12 1.16624 0.00007 0.00025 0.00405 0.00430 1.17054 D13 1.15509 -0.00001 -0.00010 0.00298 0.00288 1.15797 D14 -3.02340 -0.00002 -0.00031 0.00315 0.00284 -3.02056 D15 -0.89783 0.00006 0.00016 0.00385 0.00402 -0.89382 D16 -0.95900 0.00004 -0.00017 0.00374 0.00357 -0.95543 D17 1.14569 0.00003 -0.00038 0.00391 0.00353 1.14922 D18 -3.01192 0.00011 0.00009 0.00461 0.00470 -3.00722 D19 1.31772 0.00001 -0.00029 -0.00057 -0.00086 1.31687 D20 -2.83649 0.00008 0.00000 0.00011 0.00011 -2.83637 D21 -0.77225 0.00005 -0.00018 -0.00010 -0.00027 -0.77252 D22 -2.82306 -0.00005 -0.00033 -0.00067 -0.00100 -2.82406 D23 -0.69409 0.00002 -0.00004 0.00001 -0.00003 -0.69412 D24 1.37015 -0.00001 -0.00022 -0.00020 -0.00042 1.36973 D25 -0.80869 -0.00003 -0.00003 -0.00118 -0.00121 -0.80990 D26 1.32029 0.00003 0.00027 -0.00051 -0.00024 1.32004 D27 -2.89866 0.00000 0.00009 -0.00072 -0.00063 -2.89929 D28 2.77986 -0.00011 0.00043 0.00146 0.00189 2.78176 D29 0.50068 0.00001 0.00065 0.00182 0.00247 0.50315 D30 -1.45542 0.00004 0.00056 0.00270 0.00326 -1.45216 D31 2.75757 -0.00008 -0.00062 -0.00195 -0.00257 2.75499 D32 -1.43640 -0.00005 -0.00041 -0.00192 -0.00233 -1.43873 D33 0.62432 -0.00006 -0.00053 -0.00182 -0.00234 0.62198 D34 -1.40721 -0.00002 -0.00031 -0.00156 -0.00187 -1.40908 D35 0.68201 0.00001 -0.00011 -0.00152 -0.00163 0.68038 D36 2.74273 0.00000 -0.00022 -0.00142 -0.00164 2.74109 D37 0.66859 0.00002 -0.00040 -0.00155 -0.00194 0.66665 D38 2.75781 0.00005 -0.00019 -0.00151 -0.00170 2.75611 D39 -1.46466 0.00004 -0.00030 -0.00141 -0.00171 -1.46637 D40 1.67490 0.00004 0.00094 0.00323 0.00417 1.67907 D41 -0.35042 0.00003 0.00087 0.00285 0.00373 -0.34669 D42 -2.45420 0.00000 0.00062 0.00296 0.00358 -2.45062 D43 -0.46667 0.00003 0.00091 0.00316 0.00407 -0.46259 D44 -2.49198 0.00002 0.00085 0.00279 0.00363 -2.48835 D45 1.68742 -0.00001 0.00059 0.00290 0.00348 1.69090 D46 -2.58079 -0.00001 0.00106 0.00257 0.00363 -2.57716 D47 1.67707 -0.00001 0.00100 0.00220 0.00319 1.68027 D48 -0.42671 -0.00005 0.00074 0.00231 0.00304 -0.42366 D49 -0.09121 0.00002 -0.00097 -0.00276 -0.00373 -0.09494 D50 -2.14010 -0.00002 -0.00106 -0.00294 -0.00399 -2.14409 D51 2.11872 -0.00004 -0.00107 -0.00319 -0.00425 2.11446 D52 -2.95329 -0.00001 -0.00010 -0.00203 -0.00213 -2.95542 D53 -1.02188 0.00002 -0.00002 -0.00150 -0.00152 -1.02340 D54 1.14685 -0.00002 0.00001 -0.00246 -0.00245 1.14439 D55 -0.78138 -0.00003 -0.00029 -0.00242 -0.00271 -0.78409 D56 1.15002 0.00000 -0.00021 -0.00189 -0.00210 1.14792 D57 -2.96443 -0.00004 -0.00018 -0.00285 -0.00303 -2.96747 D58 1.24323 -0.00002 -0.00014 -0.00218 -0.00231 1.24092 D59 -3.10855 0.00001 -0.00005 -0.00165 -0.00170 -3.11026 D60 -0.93982 -0.00003 -0.00002 -0.00261 -0.00264 -0.94246 D61 -0.96362 0.00001 0.00056 0.00201 0.00257 -0.96105 D62 -2.98584 0.00001 0.00048 0.00177 0.00225 -2.98359 D63 1.23154 -0.00002 0.00040 0.00085 0.00125 1.23280 D64 -3.13876 0.00002 0.00068 0.00155 0.00223 -3.13653 D65 1.12220 0.00002 0.00060 0.00131 0.00191 1.12411 D66 -0.94360 -0.00001 0.00052 0.00040 0.00092 -0.94268 D67 1.18573 -0.00002 0.00044 0.00112 0.00156 1.18729 D68 -0.83649 -0.00002 0.00036 0.00087 0.00124 -0.83525 D69 -2.90229 -0.00006 0.00028 -0.00004 0.00024 -2.90205 D70 0.60746 0.00000 -0.00148 -0.00203 -0.00351 0.60395 D71 -2.14374 0.00000 -0.00161 -0.00125 -0.00286 -2.14661 D72 2.95414 0.00005 -0.00138 -0.00107 -0.00246 2.95168 D73 2.81022 -0.00010 -0.00182 -0.00378 -0.00560 2.80462 D74 0.05902 -0.00010 -0.00195 -0.00300 -0.00496 0.05406 D75 -1.12628 -0.00004 -0.00173 -0.00282 -0.00455 -1.13083 D76 -1.46167 -0.00003 -0.00165 -0.00291 -0.00456 -1.46623 D77 2.07031 -0.00003 -0.00178 -0.00213 -0.00391 2.06640 D78 0.88502 0.00003 -0.00155 -0.00195 -0.00351 0.88151 D79 0.02056 0.00003 0.00071 0.00126 0.00198 0.02254 D80 2.70023 0.00005 -0.00066 0.00187 0.00121 2.70144 D81 -2.71878 0.00001 0.00058 0.00179 0.00237 -2.71641 D82 -0.03911 0.00002 -0.00080 0.00240 0.00160 -0.03751 D83 -1.76248 -0.00002 0.00116 0.00096 0.00212 -1.76036 D84 0.53740 -0.00003 0.00060 0.00209 0.00269 0.54009 D85 2.60254 -0.00002 0.00077 0.00153 0.00230 2.60485 D86 0.93619 -0.00004 -0.00023 0.00124 0.00102 0.93721 D87 -3.04711 -0.00005 -0.00078 0.00237 0.00159 -3.04552 D88 -0.98197 -0.00003 -0.00062 0.00182 0.00120 -0.98077 D89 -3.00124 0.00005 0.00073 0.00199 0.00271 -2.99853 D90 -0.70136 0.00005 0.00017 0.00311 0.00328 -0.69808 D91 1.36378 0.00006 0.00033 0.00256 0.00289 1.36668 D92 -2.23069 0.00011 -0.00164 0.00403 0.00240 -2.22829 D93 -0.17134 0.00005 -0.00222 0.00415 0.00193 -0.16941 D94 1.93134 0.00004 -0.00173 0.00339 0.00166 1.93299 D95 1.03030 -0.00002 0.00539 -0.00645 -0.00105 1.02924 D96 -2.09117 0.00008 0.00715 -0.00357 0.00357 -2.08760 D97 -1.00996 -0.00002 0.00575 -0.00595 -0.00020 -1.01016 D98 2.15176 0.00008 0.00751 -0.00308 0.00443 2.15619 D99 3.13952 -0.00011 0.00508 -0.00563 -0.00054 3.13897 D100 0.01805 -0.00001 0.00684 -0.00275 0.00408 0.02214 D101 1.53966 -0.00004 0.00186 -0.00593 -0.00406 1.53560 D102 -0.75171 0.00000 0.00265 -0.00719 -0.00453 -0.75624 D103 -2.78617 -0.00002 0.00224 -0.00631 -0.00406 -2.79024 D104 3.06391 -0.00004 0.00236 -0.00825 -0.00590 3.05802 D105 -1.10333 -0.00005 0.00254 -0.00884 -0.00630 -1.10963 D106 0.98301 -0.00005 0.00234 -0.00852 -0.00618 0.97683 D107 -0.97788 0.00001 0.00135 -0.00606 -0.00470 -0.98258 D108 1.13807 -0.00001 0.00154 -0.00665 -0.00510 1.13296 D109 -3.05877 -0.00001 0.00133 -0.00633 -0.00499 -3.06377 D110 1.01095 -0.00002 0.00200 -0.00744 -0.00544 1.00551 D111 3.12689 -0.00004 0.00219 -0.00803 -0.00584 3.12105 D112 -1.06995 -0.00004 0.00198 -0.00771 -0.00573 -1.07568 D113 -1.58253 -0.00017 -0.00066 -0.00726 -0.00792 -1.59045 D114 1.56393 -0.00005 -0.00089 -0.00116 -0.00205 1.56188 D115 1.56905 -0.00009 0.00100 -0.00514 -0.00414 1.56491 D116 -1.56768 0.00003 0.00076 0.00096 0.00173 -1.56595 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.027379 0.001800 NO RMS Displacement 0.005800 0.001200 NO Predicted change in Energy=-8.404017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003705 1.033905 -0.342920 2 1 0 -1.655382 1.442444 0.436878 3 1 0 -1.075239 1.681494 -1.221665 4 6 0 0.430337 1.000747 0.151147 5 6 0 1.144845 2.277266 0.590567 6 1 0 0.822206 2.632946 1.569159 7 6 0 2.604890 1.815594 0.545931 8 1 0 3.316475 2.634754 0.449906 9 1 0 2.831387 1.284792 1.477354 10 6 0 2.629692 0.858043 -0.665264 11 1 0 2.973941 1.396318 -1.555267 12 8 0 1.263844 0.468127 -0.890091 13 6 0 3.469655 -0.420952 -0.539205 14 1 0 3.539765 -0.886270 -1.524484 15 35 0 5.350827 0.140862 -0.168776 16 6 0 3.039256 -1.471294 0.488282 17 1 0 2.953767 -1.036368 1.489693 18 1 0 3.836704 -2.219450 0.547164 19 6 0 1.758647 -2.208751 0.113948 20 1 0 1.620666 -2.384401 -0.952967 21 6 0 0.572450 -2.238062 0.984631 22 1 0 0.633591 -1.681799 1.923300 23 8 0 1.466159 -3.360039 0.927893 24 6 0 -1.484954 -0.388803 -0.700241 25 1 0 -0.767007 -0.800713 -1.418375 26 6 0 -0.871416 -2.449268 0.534354 27 8 0 -1.538751 -1.174252 0.486005 28 6 0 -2.845764 -0.331444 -1.369085 29 1 0 -2.898911 0.254147 -2.288424 30 6 0 -3.933098 -0.899928 -0.913103 31 6 0 -5.019884 -1.474825 -0.493204 32 1 0 -5.346552 -2.470851 -0.763780 33 35 0 -6.242565 -0.602125 0.716433 34 1 0 0.464329 0.338811 1.029298 35 17 0 0.867662 3.675720 -0.554798 36 6 0 -1.036037 -3.331886 -0.699647 37 1 0 -2.096582 -3.498966 -0.900678 38 1 0 -0.580545 -2.905658 -1.597575 39 1 0 -0.554975 -4.294679 -0.510135 40 1 0 -1.377750 -2.954266 1.366346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095296 0.000000 3 H 1.093929 1.773267 0.000000 4 C 1.517129 2.151038 2.148206 0.000000 5 C 2.652096 2.926059 2.927097 1.527453 0.000000 6 H 3.089811 2.972844 3.506316 2.197360 1.090067 7 C 3.797770 4.277973 4.084817 2.355528 1.531949 8 H 4.674959 5.112841 4.794789 3.330019 2.205348 9 H 4.252561 4.608529 4.764850 2.757634 2.148446 10 C 3.651905 4.462970 3.835905 2.350330 2.407504 11 H 4.174062 5.039980 4.072895 3.088404 2.954025 12 O 2.400266 3.351420 2.655844 1.436173 2.340831 13 C 4.708087 5.539944 5.053918 3.425677 3.736510 14 H 5.072108 6.021578 5.289931 4.004636 4.496336 15 Br 6.419340 7.151776 6.691520 5.005294 4.778191 16 C 4.828297 5.525589 5.458302 3.609862 4.201305 17 H 4.827637 5.338275 5.565170 3.508452 3.880825 18 H 5.899671 6.601866 6.517154 4.704235 5.241035 19 C 4.284173 5.009102 4.994875 3.473711 4.552831 20 H 4.352505 5.225792 4.885858 3.754354 4.933563 21 C 3.866836 4.336980 4.790150 3.347353 4.568491 22 H 3.897632 4.148462 4.911480 3.221473 4.208534 23 O 5.198263 5.748822 6.041221 4.548924 5.656522 24 C 1.543819 2.162302 2.173908 2.514767 3.961054 25 H 2.139731 3.043505 2.508994 2.672506 4.143064 26 C 3.594385 3.971086 4.493143 3.707292 5.138929 27 O 2.418542 2.619754 3.359503 2.952974 4.373282 28 C 2.512045 2.797353 2.684848 3.849503 5.154664 29 H 2.825741 3.222682 2.549720 4.194379 5.360369 30 C 3.556144 3.535130 3.863458 4.876962 6.175847 31 C 4.737721 4.549217 5.104236 6.020677 7.297714 32 H 5.596495 5.511823 5.974592 6.801583 8.155802 33 Br 5.589676 5.029976 5.972637 6.885954 7.929726 34 H 2.126326 2.462142 3.039720 1.100210 2.100761 35 Cl 3.244394 3.512363 2.862955 2.800909 1.828760 36 C 4.380460 4.946666 5.040637 4.652506 6.154956 37 H 4.695997 5.138213 5.289927 5.266789 6.789367 38 H 4.156125 4.919376 4.629038 4.397716 5.884525 39 H 5.350058 5.917965 6.040827 5.426755 6.876874 40 H 4.355112 4.502448 5.317855 4.515309 5.859543 6 7 8 9 10 6 H 0.000000 7 C 2.212018 0.000000 8 H 2.733882 1.089310 0.000000 9 H 2.421313 1.095719 1.764471 0.000000 10 C 3.377859 1.544186 2.207255 2.193993 0.000000 11 H 3.990144 2.174171 2.381548 3.038017 1.095605 12 O 3.305963 2.382484 3.271568 2.954476 1.438098 13 C 4.558560 2.632009 3.215454 2.717251 1.535336 14 H 5.416699 3.529968 4.042980 3.771782 2.146886 15 Br 5.453376 3.294799 3.277324 3.219612 2.857521 16 C 4.788360 3.315966 4.115574 2.935555 2.631392 17 H 4.244259 3.024250 3.832734 2.324416 2.887500 18 H 5.803224 4.218879 4.882969 3.762396 3.521054 19 C 5.141652 4.134983 5.098945 3.900575 3.281939 20 H 5.672075 4.566766 5.480487 4.564568 3.407984 21 C 4.912307 4.555809 5.617823 4.213795 4.066973 22 H 4.333360 4.244399 5.291634 3.718849 4.139551 23 O 6.061499 5.313171 6.292034 4.872392 4.656628 24 C 4.427655 4.810316 5.789513 5.116018 4.299554 25 H 4.820889 4.698218 5.654002 5.067841 3.854376 26 C 5.456013 5.502171 6.587325 5.342584 4.963381 27 O 4.608914 5.110042 6.171146 5.111533 4.778238 28 C 5.556517 6.163334 7.076740 6.553203 5.647199 29 H 5.863987 6.384631 7.196997 6.933947 5.793513 30 C 6.423063 7.228287 8.179736 7.499703 6.798684 31 C 7.433514 8.369219 9.342000 8.552253 7.999243 32 H 8.339360 9.127672 10.128587 9.273954 8.643594 33 Br 7.816893 9.173434 10.095725 9.299250 9.097149 34 H 2.383816 2.645096 3.706992 2.588165 2.798203 35 Cl 2.366566 2.773019 2.844244 3.701674 3.325095 36 C 6.646786 6.426847 7.474398 6.403906 5.567249 37 H 7.226323 7.241620 8.291428 7.268029 6.432466 38 H 6.532384 6.085379 7.076377 6.217422 5.033913 39 H 7.362885 6.959559 7.995427 6.822613 6.059432 40 H 6.008150 6.267860 7.356137 5.974844 5.892430 11 12 13 14 15 11 H 0.000000 12 O 2.056314 0.000000 13 C 2.140230 2.403994 0.000000 14 H 2.351874 2.723355 1.091884 0.000000 15 Br 3.024585 4.163032 1.997914 2.484530 0.000000 16 C 3.521868 2.968730 1.531075 2.154991 2.893810 17 H 3.897454 3.283705 2.182041 3.074277 3.143611 18 H 4.270638 3.988531 2.132960 2.481384 2.894169 19 C 4.154484 2.901483 2.559371 2.757861 4.301671 20 H 4.060536 2.875447 2.728570 2.500794 4.572310 21 C 5.042515 3.363937 3.744030 4.114360 5.461000 22 H 5.201199 3.596466 3.961934 4.578856 5.472769 23 O 5.573367 4.242742 3.847676 4.053829 5.343187 24 C 4.878470 2.885526 4.957329 5.116116 6.876838 25 H 4.340550 2.452222 4.343554 4.308929 6.314742 26 C 5.825961 3.885817 4.910346 5.112758 6.776392 27 O 5.580233 3.527830 5.167460 5.469581 7.044469 28 C 6.073614 4.213979 6.370339 6.411470 8.297464 29 H 6.027641 4.396549 6.638837 6.583365 8.518446 30 C 7.307004 5.374040 7.427649 7.497843 9.371688 31 C 8.559946 6.589219 8.554825 8.641616 10.500826 32 H 9.209346 7.235391 9.054172 9.058488 11.027647 33 Br 9.700431 7.750647 9.794726 10.039742 11.650852 34 H 3.754523 2.083267 3.474108 4.181020 5.035120 35 Cl 3.260832 3.249312 4.853177 5.375144 5.722150 36 C 6.258428 4.445877 5.366613 5.253509 7.289296 37 H 7.078311 5.199076 6.370857 6.243694 8.321534 38 H 5.580605 3.909569 4.868062 4.589142 6.819379 39 H 6.777388 5.112416 5.586077 5.423380 7.393852 40 H 6.811800 4.876710 5.791903 6.067574 7.563741 16 17 18 19 20 16 C 0.000000 17 H 1.095122 0.000000 18 H 1.095047 1.751462 0.000000 19 C 1.524443 2.166902 2.122760 0.000000 20 H 2.218865 3.092077 2.681124 1.090046 0.000000 21 C 2.630481 2.714742 3.293490 1.471738 2.207818 22 H 2.809059 2.447001 3.527429 2.194808 3.121038 23 O 2.497048 2.815678 2.658079 1.439972 2.124471 24 C 4.801339 4.991733 5.764315 3.807370 3.700157 25 H 4.309601 4.728271 5.202914 3.272540 2.902698 26 C 4.031366 4.188196 4.713744 2.674290 2.902896 27 O 4.587634 4.605335 5.476467 3.475838 3.676549 28 C 6.275550 6.504159 7.203607 5.188860 4.933232 29 H 6.778575 7.084732 7.715423 5.790519 5.401107 30 C 7.134708 7.295269 8.015194 5.929909 5.748873 31 C 8.118686 8.228197 8.948518 6.845127 6.718304 32 H 8.537480 8.719586 9.279762 7.164005 6.970323 33 Br 9.325219 9.238994 10.209606 8.183131 8.233699 34 H 3.193654 2.881038 4.260289 3.000533 3.561232 35 Cl 5.682921 5.543965 6.691977 5.988996 6.119691 36 C 4.634759 5.097171 5.151277 3.119877 2.831955 37 H 5.693636 6.106085 6.239975 4.190097 3.881097 38 H 4.417144 5.051418 4.958112 2.981076 2.352139 39 H 4.678337 5.189140 4.971046 3.177015 2.928937 40 H 4.741323 4.738733 5.329310 3.458509 3.833335 21 22 23 24 25 21 C 0.000000 22 H 1.092824 0.000000 23 O 1.435538 2.121437 0.000000 24 C 3.239053 3.611515 4.493121 0.000000 25 H 3.103958 3.728911 4.128215 1.095825 0.000000 26 C 1.527124 2.187059 2.539417 2.479147 2.557691 27 O 2.416089 2.653769 3.741980 1.423729 2.088488 28 C 4.567204 4.976862 5.748145 1.517381 2.131635 29 H 5.382782 5.827956 6.516201 2.221482 2.532731 30 C 5.068724 5.432416 6.212358 2.509974 3.207690 31 C 5.834443 6.151756 6.902340 3.703787 4.404240 32 H 6.176222 6.603417 7.075694 4.387585 4.918342 33 Br 7.013747 7.064258 8.189947 4.968635 5.880355 34 H 2.579527 2.216022 3.833463 2.705630 2.967458 35 Cl 6.117990 5.907518 7.215156 4.698542 4.843176 36 C 2.573029 3.519985 2.985074 2.977124 2.644955 37 H 3.502570 4.327908 4.007006 3.176063 3.052269 38 H 2.905662 3.920270 3.282293 2.820944 2.120772 39 H 2.781203 3.763169 2.650747 4.019561 3.616305 40 H 2.112329 2.444353 2.905979 3.296039 3.572879 26 27 28 29 30 26 C 0.000000 27 O 1.439909 0.000000 28 C 3.465011 2.420736 0.000000 29 H 4.403097 3.404088 1.091296 0.000000 30 C 3.724175 2.786693 1.308965 2.071941 0.000000 31 C 4.383514 3.628703 2.607927 3.272718 1.299202 32 H 4.659663 4.212183 3.346252 3.967506 2.118478 33 Br 5.682809 4.744080 3.995111 4.576286 2.842132 34 H 3.130906 2.568434 4.142245 4.725021 4.964349 35 Cl 6.459576 5.513285 5.523582 5.375843 6.641704 36 C 1.526065 2.512743 3.567339 4.342136 3.788528 37 H 2.159215 2.763758 3.288445 4.081106 3.182443 38 H 2.199549 2.873539 3.436568 3.979505 3.966241 39 H 2.143976 3.420113 4.657546 5.417395 4.806083 40 H 1.097091 1.992328 4.064091 5.095605 3.993244 31 32 33 34 35 31 C 0.000000 32 H 1.082586 0.000000 33 Br 1.928672 2.546764 0.000000 34 H 5.973598 6.698930 6.779798 0.000000 35 Cl 7.822729 8.743024 8.394719 3.715777 0.000000 36 C 4.400265 4.396139 6.046884 4.326010 7.263029 37 H 3.578949 3.411462 5.309982 5.001160 7.770617 38 H 4.793188 4.857890 6.536005 4.303347 6.819034 39 H 5.280841 5.133215 6.891161 4.987792 8.096490 40 H 4.348771 4.530178 5.442552 3.788299 7.258745 36 37 38 39 40 36 C 0.000000 37 H 1.092284 0.000000 38 H 1.093351 1.770889 0.000000 39 H 1.092843 1.778267 1.764244 0.000000 40 H 2.127838 2.439839 3.069646 2.448438 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807788 -1.397977 0.240934 2 1 0 -1.432021 -1.816972 -0.555590 3 1 0 -0.763529 -2.124166 1.057862 4 6 0 0.590731 -1.136739 -0.285922 5 6 0 1.443200 -2.266751 -0.859927 6 1 0 1.130891 -2.573593 -1.858204 7 6 0 2.834016 -1.626298 -0.811771 8 1 0 3.646346 -2.352050 -0.810581 9 1 0 2.956084 -0.990836 -1.696015 10 6 0 2.784069 -0.783861 0.481410 11 1 0 3.227134 -1.349424 1.308564 12 8 0 1.389536 -0.594729 0.777435 13 6 0 3.450643 0.598904 0.451447 14 1 0 3.499055 0.980870 1.473195 15 35 0 5.372129 0.319279 -0.019045 16 6 0 2.852370 1.671233 -0.463086 17 1 0 2.784265 1.318721 -1.497682 18 1 0 3.546292 2.518275 -0.473961 19 6 0 1.504217 2.201485 0.011513 20 1 0 1.385988 2.263307 1.093363 21 6 0 0.291450 2.154002 -0.820925 22 1 0 0.386389 1.695039 -1.808146 23 8 0 1.038071 3.372527 -0.684828 24 6 0 -1.450595 -0.086252 0.740487 25 1 0 -0.763448 0.350048 1.474178 26 6 0 -1.149289 2.136715 -0.314880 27 8 0 -1.648204 0.786990 -0.366492 28 6 0 -2.766802 -0.377324 1.437137 29 1 0 -2.710585 -1.043474 2.299696 30 6 0 -3.933731 0.084019 1.064540 31 6 0 -5.099549 0.548592 0.728436 32 1 0 -5.538634 1.466446 1.098221 33 35 0 -6.247682 -0.364720 -0.523533 34 1 0 0.507471 -0.401276 -1.099940 35 17 0 1.388445 -3.784583 0.158676 36 6 0 -1.376690 2.878694 0.999133 37 1 0 -2.441391 2.889207 1.242823 38 1 0 -0.837175 2.437458 1.841542 39 1 0 -1.028442 3.908414 0.886416 40 1 0 -1.746619 2.643393 -1.083049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548725 0.0725706 0.0628941 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2762.9767616964 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.29D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000452 0.000010 0.000368 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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) = -6412.22769661 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0063 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 -0.000002936 -0.000033214 -0.000008011 2 1 0.000018648 0.000015023 -0.000017491 3 1 0.000028279 -0.000003301 0.000028913 4 6 0.000063308 -0.000105560 -0.000025936 5 6 -0.000082431 0.000172373 0.000032345 6 1 0.000027520 -0.000032500 -0.000021190 7 6 0.000067765 0.000008587 0.000138920 8 1 -0.000050656 -0.000024310 -0.000010503 9 1 0.000023565 0.000013925 -0.000017754 10 6 -0.000058726 -0.000061901 -0.000096918 11 1 -0.000014270 -0.000057382 0.000028707 12 8 -0.000005251 0.000068908 -0.000022584 13 6 0.000025139 -0.000040227 -0.000025245 14 1 -0.000002332 0.000031948 0.000014134 15 35 -0.000017914 0.000007222 0.000002155 16 6 0.000052154 -0.000013989 0.000034363 17 1 0.000000803 0.000016484 -0.000005148 18 1 -0.000059575 0.000018612 0.000019862 19 6 -0.000036763 -0.000098479 -0.000018878 20 1 -0.000015730 -0.000001834 0.000011902 21 6 0.000044821 -0.000127826 -0.000018372 22 1 0.000028963 -0.000039023 0.000027081 23 8 -0.000022350 0.000170553 -0.000046323 24 6 0.000114828 0.000054573 0.000121825 25 1 -0.000024988 -0.000003799 -0.000038159 26 6 0.000023340 0.000136633 0.000107784 27 8 -0.000138346 -0.000098255 -0.000145380 28 6 0.000149444 -0.000084218 0.000121008 29 1 -0.000039349 0.000001977 0.000024109 30 6 -0.000104359 0.000030515 -0.000261487 31 6 0.000029884 -0.000009234 0.000150853 32 1 0.000016976 0.000010214 -0.000016948 33 35 -0.000014107 0.000000191 0.000009459 34 1 -0.000013007 0.000057709 -0.000020952 35 17 -0.000006056 -0.000008810 -0.000002218 36 6 -0.000021646 -0.000063988 -0.000038435 37 1 -0.000001608 0.000000327 0.000004305 38 1 -0.000017277 0.000033270 -0.000004388 39 1 0.000017922 0.000031632 0.000001996 40 1 0.000016321 0.000027175 -0.000017400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261487 RMS 0.000062686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285181 RMS 0.000033781 Search for a local minimum. Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 DE= -7.79D-06 DEPred=-8.40D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.9015D-01 1.0759D-01 Trust test= 9.27D-01 RLast= 3.59D-02 DXMaxT set to 3.51D-01 ITU= 1 1 -1 1 0 -1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00188 0.00303 0.00398 0.00409 0.00486 Eigenvalues --- 0.00530 0.00795 0.01232 0.01534 0.01667 Eigenvalues --- 0.01913 0.01947 0.02212 0.02312 0.02566 Eigenvalues --- 0.02769 0.02968 0.03215 0.03408 0.03594 Eigenvalues --- 0.03753 0.03839 0.04118 0.04180 0.04521 Eigenvalues --- 0.04748 0.04834 0.04967 0.05136 0.05243 Eigenvalues --- 0.05442 0.05503 0.05601 0.05888 0.05912 Eigenvalues --- 0.06623 0.06772 0.06979 0.07445 0.07715 Eigenvalues --- 0.07898 0.07942 0.08058 0.08223 0.08666 Eigenvalues --- 0.08956 0.09534 0.09965 0.10722 0.11007 Eigenvalues --- 0.11946 0.12774 0.14300 0.14616 0.14723 Eigenvalues --- 0.15407 0.15615 0.15734 0.15869 0.16004 Eigenvalues --- 0.16017 0.16096 0.16469 0.17859 0.18037 Eigenvalues --- 0.18422 0.18698 0.19874 0.20279 0.21209 Eigenvalues --- 0.21285 0.21942 0.22045 0.23685 0.25359 Eigenvalues --- 0.26318 0.26681 0.27829 0.28104 0.28220 Eigenvalues --- 0.28697 0.28844 0.29225 0.29909 0.30075 Eigenvalues --- 0.30245 0.30890 0.31334 0.31549 0.31718 Eigenvalues --- 0.31832 0.31991 0.32143 0.32319 0.32371 Eigenvalues --- 0.32569 0.32654 0.32761 0.32799 0.32909 Eigenvalues --- 0.33412 0.33787 0.34040 0.34062 0.34118 Eigenvalues --- 0.34291 0.34367 0.34777 0.35245 0.36513 Eigenvalues --- 0.37616 0.40673 0.65838 0.67628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.10072895D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00533 0.11441 -0.04525 -0.09151 0.01702 Iteration 1 RMS(Cart)= 0.00262929 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06981 -0.00002 0.00008 -0.00014 -0.00006 2.06975 R2 2.06723 -0.00003 0.00013 -0.00015 -0.00003 2.06720 R3 2.86696 -0.00005 0.00009 -0.00030 -0.00021 2.86675 R4 2.91739 0.00000 0.00002 -0.00036 -0.00034 2.91705 R5 2.88647 0.00004 -0.00017 0.00017 0.00000 2.88647 R6 2.71397 -0.00003 -0.00016 -0.00003 -0.00019 2.71378 R7 2.07910 -0.00005 0.00022 -0.00012 0.00010 2.07920 R8 2.05993 -0.00004 0.00015 -0.00019 -0.00004 2.05989 R9 2.89496 0.00005 0.00003 0.00054 0.00057 2.89554 R10 3.45586 0.00000 -0.00020 -0.00026 -0.00046 3.45540 R11 2.05850 -0.00005 0.00013 -0.00025 -0.00012 2.05838 R12 2.07061 -0.00002 0.00003 -0.00014 -0.00011 2.07050 R13 2.91809 0.00011 0.00003 0.00043 0.00046 2.91855 R14 2.07039 -0.00006 0.00018 -0.00032 -0.00013 2.07026 R15 2.71761 -0.00006 -0.00005 -0.00024 -0.00029 2.71732 R16 2.90136 0.00001 0.00009 -0.00010 -0.00001 2.90135 R17 2.06336 -0.00003 0.00013 -0.00021 -0.00007 2.06329 R18 3.77551 -0.00001 0.00011 -0.00005 0.00006 3.77557 R19 2.89331 0.00001 0.00009 -0.00011 -0.00002 2.89329 R20 2.06948 0.00000 0.00003 -0.00002 0.00001 2.06949 R21 2.06934 -0.00006 0.00013 -0.00032 -0.00019 2.06915 R22 2.88078 0.00002 -0.00002 0.00021 0.00019 2.88097 R23 2.05989 -0.00001 0.00014 -0.00010 0.00004 2.05993 R24 2.78118 -0.00003 0.00031 -0.00012 0.00019 2.78138 R25 2.72115 -0.00010 -0.00007 -0.00051 -0.00058 2.72057 R26 2.06514 0.00001 0.00004 0.00000 0.00004 2.06518 R27 2.71277 -0.00009 -0.00012 -0.00023 -0.00035 2.71243 R28 2.88585 -0.00002 -0.00002 -0.00010 -0.00012 2.88573 R29 2.07081 0.00001 0.00021 -0.00013 0.00008 2.07089 R30 2.69046 -0.00007 -0.00020 -0.00010 -0.00030 2.69016 R31 2.86743 -0.00005 0.00002 0.00017 0.00018 2.86762 R32 2.72103 -0.00008 -0.00014 0.00001 -0.00013 2.72091 R33 2.88384 0.00003 0.00005 0.00013 0.00019 2.88403 R34 2.07320 -0.00003 0.00017 -0.00022 -0.00004 2.07316 R35 2.06225 -0.00002 0.00001 -0.00005 -0.00004 2.06221 R36 2.47359 0.00001 0.00002 0.00002 0.00003 2.47362 R37 2.45514 0.00002 -0.00001 0.00008 0.00007 2.45521 R38 2.04579 -0.00001 0.00005 -0.00003 0.00001 2.04580 R39 3.64466 0.00001 -0.00018 0.00012 -0.00007 3.64459 R40 2.06412 0.00000 0.00000 -0.00002 -0.00002 2.06409 R41 2.06613 0.00001 0.00003 0.00001 0.00004 2.06617 R42 2.06517 -0.00002 0.00004 -0.00013 -0.00008 2.06509 A1 1.88830 0.00000 0.00000 -0.00010 -0.00010 1.88820 A2 1.91632 0.00000 0.00004 0.00022 0.00026 1.91658 A3 1.89974 0.00001 0.00002 0.00040 0.00041 1.90015 A4 1.91383 -0.00002 -0.00013 -0.00066 -0.00079 1.91304 A5 1.91690 0.00001 0.00002 -0.00013 -0.00011 1.91679 A6 1.92825 0.00000 0.00006 0.00027 0.00034 1.92859 A7 2.11482 -0.00001 0.00011 -0.00038 -0.00027 2.11454 A8 1.89714 -0.00004 0.00024 -0.00062 -0.00039 1.89675 A9 1.87788 0.00000 0.00023 0.00015 0.00038 1.87827 A10 1.82040 0.00004 -0.00011 0.00033 0.00022 1.82062 A11 1.83251 -0.00001 -0.00025 0.00007 -0.00018 1.83233 A12 1.91518 0.00002 -0.00028 0.00058 0.00030 1.91548 A13 1.97414 0.00002 0.00003 -0.00012 -0.00009 1.97405 A14 1.75746 -0.00006 -0.00014 0.00013 -0.00001 1.75745 A15 1.96925 0.00000 0.00008 -0.00021 -0.00013 1.96912 A16 1.98950 0.00000 0.00014 -0.00027 -0.00013 1.98937 A17 1.84199 0.00000 0.00000 0.00019 0.00019 1.84218 A18 1.93549 0.00003 -0.00012 0.00028 0.00016 1.93565 A19 1.98071 -0.00002 0.00004 -0.00043 -0.00038 1.98032 A20 1.89466 0.00003 -0.00016 0.00039 0.00024 1.89490 A21 1.79778 -0.00001 -0.00028 0.00052 0.00024 1.79801 A22 1.87989 0.00000 0.00014 -0.00014 -0.00001 1.87988 A23 1.96783 0.00000 0.00000 -0.00025 -0.00025 1.96757 A24 1.94232 0.00000 0.00025 -0.00005 0.00020 1.94251 A25 1.91511 0.00001 -0.00011 0.00025 0.00014 1.91526 A26 1.84991 0.00000 0.00004 0.00018 0.00022 1.85012 A27 2.04987 0.00001 0.00004 -0.00023 -0.00019 2.04968 A28 1.88035 0.00000 -0.00007 -0.00006 -0.00012 1.88023 A29 1.87976 -0.00002 0.00005 -0.00028 -0.00023 1.87953 A30 1.88239 0.00000 0.00004 0.00015 0.00019 1.88258 A31 1.91486 0.00000 -0.00016 0.00000 -0.00016 1.91470 A32 1.89236 -0.00002 -0.00006 0.00014 0.00008 1.89244 A33 1.87139 -0.00002 0.00000 -0.00016 -0.00016 1.87123 A34 2.06325 0.00003 0.00023 -0.00057 -0.00033 2.06291 A35 1.79947 0.00001 -0.00005 0.00026 0.00021 1.79967 A36 1.90844 0.00000 -0.00011 0.00047 0.00036 1.90880 A37 1.91046 0.00001 -0.00004 -0.00005 -0.00009 1.91037 A38 1.94245 0.00001 -0.00008 -0.00053 -0.00061 1.94184 A39 1.87556 0.00003 0.00009 0.00034 0.00043 1.87600 A40 1.98583 -0.00004 -0.00004 -0.00003 -0.00006 1.98577 A41 1.85357 -0.00001 0.00011 0.00000 0.00011 1.85367 A42 1.92953 0.00002 -0.00006 0.00016 0.00010 1.92963 A43 1.86967 -0.00001 0.00000 0.00009 0.00009 1.86976 A44 2.00935 0.00002 -0.00004 0.00048 0.00044 2.00979 A45 2.14293 -0.00003 -0.00007 -0.00016 -0.00023 2.14271 A46 2.00270 -0.00001 0.00025 -0.00034 -0.00009 2.00262 A47 2.06441 0.00001 0.00002 -0.00033 -0.00031 2.06410 A48 1.98091 0.00001 0.00002 0.00007 0.00009 1.98100 A49 2.04083 0.00001 0.00005 -0.00027 -0.00021 2.04062 A50 2.20230 -0.00004 0.00011 -0.00029 -0.00018 2.20212 A51 1.97899 -0.00003 -0.00007 -0.00020 -0.00027 1.97872 A52 1.95687 0.00002 -0.00003 0.00055 0.00052 1.95739 A53 2.05881 0.00003 -0.00008 0.00001 -0.00008 2.05873 A54 1.86905 -0.00002 0.00009 -0.00008 0.00002 1.86906 A55 1.90428 0.00006 0.00037 0.00031 0.00068 1.90496 A56 1.92490 0.00004 0.00006 0.00002 0.00008 1.92497 A57 1.94272 0.00002 -0.00013 0.00042 0.00029 1.94301 A58 1.88905 -0.00001 -0.00022 -0.00028 -0.00049 1.88855 A59 1.93289 -0.00009 -0.00017 -0.00038 -0.00055 1.93233 A60 1.90247 0.00006 0.00029 0.00070 0.00099 1.90346 A61 2.00469 -0.00002 0.00008 -0.00030 -0.00022 2.00446 A62 1.85086 -0.00001 -0.00008 -0.00009 -0.00018 1.85068 A63 2.02082 -0.00006 -0.00026 -0.00023 -0.00049 2.02033 A64 1.79175 0.00001 -0.00012 -0.00009 -0.00020 1.79155 A65 1.87257 0.00002 0.00007 0.00002 0.00008 1.87265 A66 2.09321 -0.00005 -0.00037 0.00019 -0.00018 2.09303 A67 2.02116 0.00004 0.00018 0.00050 0.00066 2.02182 A68 2.18340 0.00000 0.00008 -0.00010 -0.00005 2.18336 A69 2.07836 -0.00004 -0.00018 -0.00040 -0.00061 2.07776 A70 2.18800 -0.00004 0.00000 -0.00036 -0.00036 2.18764 A71 2.13268 0.00004 0.00000 0.00022 0.00022 2.13290 A72 1.96251 0.00001 0.00000 0.00014 0.00014 1.96265 A73 1.91987 0.00000 -0.00018 -0.00003 -0.00021 1.91966 A74 1.97543 -0.00003 0.00003 -0.00022 -0.00019 1.97523 A75 1.89846 -0.00002 0.00005 -0.00002 0.00003 1.89849 A76 1.88912 0.00000 -0.00004 -0.00003 -0.00007 1.88906 A77 1.90134 0.00002 0.00007 0.00031 0.00038 1.90172 A78 1.87809 0.00002 0.00008 0.00001 0.00009 1.87817 A79 3.15555 -0.00029 -0.00081 -0.00461 -0.00542 3.15013 A80 3.16497 -0.00014 -0.00077 -0.00181 -0.00257 3.16240 D1 -1.03137 0.00002 0.00028 0.00057 0.00085 -1.03052 D2 -3.13679 0.00000 0.00015 0.00096 0.00110 -3.13569 D3 1.07352 0.00001 0.00022 0.00052 0.00075 1.07426 D4 1.04110 0.00000 0.00022 0.00018 0.00041 1.04151 D5 -1.06432 -0.00001 0.00009 0.00057 0.00065 -1.06366 D6 -3.13720 -0.00001 0.00016 0.00013 0.00030 -3.13690 D7 -3.12686 0.00001 0.00020 -0.00023 -0.00003 -3.12690 D8 1.05090 -0.00001 0.00006 0.00015 0.00021 1.05112 D9 -1.02198 -0.00001 0.00014 -0.00028 -0.00014 -1.02212 D10 -3.06085 -0.00002 0.00039 0.00131 0.00169 -3.05916 D11 -0.95620 0.00003 0.00049 0.00193 0.00243 -0.95377 D12 1.17054 -0.00001 0.00056 0.00167 0.00223 1.17278 D13 1.15797 -0.00003 0.00037 0.00127 0.00164 1.15961 D14 -3.02056 0.00002 0.00047 0.00190 0.00237 -3.01819 D15 -0.89382 -0.00003 0.00054 0.00164 0.00218 -0.89164 D16 -0.95543 -0.00001 0.00048 0.00200 0.00248 -0.95295 D17 1.14922 0.00004 0.00059 0.00262 0.00322 1.15244 D18 -3.00722 -0.00001 0.00066 0.00236 0.00302 -3.00420 D19 1.31687 0.00002 -0.00120 0.00202 0.00082 1.31769 D20 -2.83637 0.00000 -0.00110 0.00172 0.00061 -2.83576 D21 -0.77252 0.00000 -0.00128 0.00202 0.00074 -0.77178 D22 -2.82406 -0.00001 -0.00090 0.00121 0.00030 -2.82376 D23 -0.69412 -0.00003 -0.00080 0.00090 0.00010 -0.69403 D24 1.36973 -0.00002 -0.00099 0.00121 0.00022 1.36996 D25 -0.80990 0.00003 -0.00137 0.00202 0.00065 -0.80925 D26 1.32004 0.00000 -0.00127 0.00171 0.00044 1.32049 D27 -2.89929 0.00001 -0.00145 0.00202 0.00057 -2.89872 D28 2.78176 0.00003 0.00079 0.00054 0.00133 2.78308 D29 0.50315 0.00004 0.00058 0.00117 0.00176 0.50490 D30 -1.45216 0.00002 0.00104 0.00069 0.00173 -1.45043 D31 2.75499 -0.00001 0.00046 -0.00261 -0.00215 2.75284 D32 -1.43873 -0.00001 0.00055 -0.00279 -0.00224 -1.44097 D33 0.62198 0.00000 0.00062 -0.00241 -0.00179 0.62019 D34 -1.40908 -0.00002 0.00048 -0.00281 -0.00233 -1.41141 D35 0.68038 -0.00001 0.00057 -0.00299 -0.00242 0.67797 D36 2.74109 -0.00001 0.00065 -0.00261 -0.00196 2.73913 D37 0.66665 0.00001 0.00049 -0.00255 -0.00206 0.66458 D38 2.75611 0.00001 0.00059 -0.00273 -0.00215 2.75396 D39 -1.46637 0.00001 0.00066 -0.00236 -0.00170 -1.46807 D40 1.67907 -0.00001 -0.00042 0.00315 0.00273 1.68180 D41 -0.34669 -0.00001 -0.00031 0.00300 0.00269 -0.34400 D42 -2.45062 -0.00003 -0.00042 0.00281 0.00240 -2.44823 D43 -0.46259 0.00001 -0.00029 0.00347 0.00318 -0.45941 D44 -2.48835 0.00001 -0.00018 0.00332 0.00314 -2.48521 D45 1.69090 0.00000 -0.00028 0.00313 0.00285 1.69375 D46 -2.57716 0.00001 -0.00065 0.00387 0.00323 -2.57393 D47 1.68027 0.00001 -0.00054 0.00372 0.00318 1.68345 D48 -0.42366 0.00000 -0.00064 0.00353 0.00289 -0.42077 D49 -0.09494 -0.00001 -0.00014 -0.00257 -0.00270 -0.09764 D50 -2.14409 -0.00001 0.00000 -0.00292 -0.00292 -2.14702 D51 2.11446 0.00001 -0.00004 -0.00264 -0.00269 2.11178 D52 -2.95542 0.00002 -0.00012 0.00124 0.00111 -2.95430 D53 -1.02340 0.00001 -0.00021 0.00153 0.00131 -1.02209 D54 1.14439 0.00002 -0.00010 0.00091 0.00081 1.14520 D55 -0.78409 0.00002 -0.00020 0.00117 0.00097 -0.78312 D56 1.14792 0.00001 -0.00029 0.00146 0.00117 1.14909 D57 -2.96747 0.00002 -0.00017 0.00084 0.00066 -2.96680 D58 1.24092 0.00001 -0.00023 0.00104 0.00081 1.24172 D59 -3.11026 0.00000 -0.00032 0.00132 0.00100 -3.10925 D60 -0.94246 0.00001 -0.00021 0.00071 0.00050 -0.94196 D61 -0.96105 0.00000 0.00008 0.00070 0.00079 -0.96026 D62 -2.98359 -0.00001 -0.00005 0.00079 0.00073 -2.98286 D63 1.23280 0.00000 -0.00009 0.00046 0.00037 1.23317 D64 -3.13653 0.00001 0.00008 0.00054 0.00062 -3.13591 D65 1.12411 0.00000 -0.00006 0.00062 0.00057 1.12468 D66 -0.94268 0.00001 -0.00009 0.00030 0.00020 -0.94248 D67 1.18729 0.00000 0.00022 0.00001 0.00023 1.18752 D68 -0.83525 -0.00001 0.00009 0.00009 0.00018 -0.83507 D69 -2.90205 0.00000 0.00005 -0.00023 -0.00018 -2.90223 D70 0.60395 -0.00002 -0.00041 -0.00362 -0.00403 0.59992 D71 -2.14661 -0.00002 -0.00016 -0.00352 -0.00368 -2.15029 D72 2.95168 0.00001 -0.00015 -0.00335 -0.00350 2.94819 D73 2.80462 -0.00002 -0.00059 -0.00422 -0.00481 2.79981 D74 0.05406 -0.00002 -0.00035 -0.00412 -0.00447 0.04960 D75 -1.13083 0.00001 -0.00033 -0.00395 -0.00428 -1.13511 D76 -1.46623 -0.00002 -0.00050 -0.00409 -0.00459 -1.47081 D77 2.06640 -0.00003 -0.00025 -0.00399 -0.00424 2.06216 D78 0.88151 0.00000 -0.00024 -0.00382 -0.00406 0.87745 D79 0.02254 -0.00003 -0.00044 0.00017 -0.00027 0.02227 D80 2.70144 -0.00003 -0.00010 0.00029 0.00020 2.70164 D81 -2.71641 -0.00004 -0.00017 0.00010 -0.00007 -2.71647 D82 -0.03751 -0.00003 0.00017 0.00022 0.00040 -0.03711 D83 -1.76036 0.00002 0.00030 0.00274 0.00303 -1.75733 D84 0.54009 -0.00002 0.00027 0.00280 0.00307 0.54316 D85 2.60485 -0.00001 0.00034 0.00258 0.00292 2.60777 D86 0.93721 0.00002 0.00064 0.00268 0.00332 0.94053 D87 -3.04552 -0.00002 0.00062 0.00274 0.00336 -3.04217 D88 -0.98077 -0.00001 0.00069 0.00252 0.00321 -0.97756 D89 -2.99853 0.00004 0.00041 0.00300 0.00341 -2.99512 D90 -0.69808 0.00000 0.00038 0.00306 0.00344 -0.69464 D91 1.36668 0.00001 0.00045 0.00284 0.00330 1.36997 D92 -2.22829 0.00001 -0.00001 0.00129 0.00128 -2.22701 D93 -0.16941 0.00004 0.00026 0.00164 0.00190 -0.16751 D94 1.93299 -0.00002 -0.00022 0.00131 0.00109 1.93408 D95 1.02924 -0.00002 -0.00132 0.00131 0.00000 1.02924 D96 -2.08760 -0.00002 -0.00151 0.00122 -0.00030 -2.08789 D97 -1.01016 -0.00001 -0.00134 0.00156 0.00022 -1.00994 D98 2.15619 -0.00001 -0.00153 0.00146 -0.00007 2.15612 D99 3.13897 0.00002 -0.00093 0.00146 0.00054 3.13951 D100 0.02214 0.00002 -0.00112 0.00137 0.00024 0.02238 D101 1.53560 -0.00005 -0.00034 -0.00320 -0.00354 1.53206 D102 -0.75624 -0.00003 -0.00051 -0.00323 -0.00373 -0.75997 D103 -2.79024 -0.00003 -0.00038 -0.00308 -0.00346 -2.79370 D104 3.05802 -0.00001 -0.00116 -0.00422 -0.00538 3.05263 D105 -1.10963 -0.00002 -0.00132 -0.00443 -0.00575 -1.11538 D106 0.97683 -0.00003 -0.00117 -0.00457 -0.00574 0.97109 D107 -0.98258 0.00000 -0.00090 -0.00371 -0.00462 -0.98720 D108 1.13296 -0.00001 -0.00106 -0.00392 -0.00499 1.12798 D109 -3.06377 -0.00001 -0.00091 -0.00407 -0.00498 -3.06874 D110 1.00551 -0.00001 -0.00115 -0.00393 -0.00508 1.00043 D111 3.12105 -0.00002 -0.00131 -0.00414 -0.00545 3.11560 D112 -1.07568 -0.00002 -0.00116 -0.00429 -0.00544 -1.08112 D113 -1.59045 -0.00003 0.00051 -0.00174 -0.00124 -1.59168 D114 1.56188 -0.00002 0.00052 -0.00166 -0.00114 1.56074 D115 1.56491 0.00001 0.00061 -0.00152 -0.00090 1.56400 D116 -1.56595 0.00002 0.00063 -0.00144 -0.00081 -1.56676 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.013384 0.001800 NO RMS Displacement 0.002630 0.001200 NO Predicted change in Energy=-2.494109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002838 1.033372 -0.341472 2 1 0 -1.654230 1.441640 0.438662 3 1 0 -1.074447 1.681523 -1.219778 4 6 0 0.431485 1.000558 0.151462 5 6 0 1.145290 2.277298 0.591388 6 1 0 0.823592 2.631414 1.570834 7 6 0 2.606011 1.816985 0.544458 8 1 0 3.316217 2.637004 0.446312 9 1 0 2.835049 1.287384 1.475877 10 6 0 2.630010 0.858493 -0.666319 11 1 0 2.974855 1.395699 -1.556650 12 8 0 1.264047 0.469597 -0.891238 13 6 0 3.469134 -0.420944 -0.539254 14 1 0 3.539941 -0.886528 -1.524315 15 35 0 5.350147 0.140187 -0.166817 16 6 0 3.037040 -1.470375 0.488436 17 1 0 2.950499 -1.034066 1.489160 18 1 0 3.833844 -2.218913 0.549248 19 6 0 1.756326 -2.207346 0.113097 20 1 0 1.617109 -2.380314 -0.954119 21 6 0 0.570792 -2.239002 0.984776 22 1 0 0.632927 -1.685119 1.924812 23 8 0 1.464777 -3.360336 0.924420 24 6 0 -1.483979 -0.388914 -0.699827 25 1 0 -0.765079 -0.800920 -1.417015 26 6 0 -0.873243 -2.449681 0.535007 27 8 0 -1.541059 -1.175032 0.485634 28 6 0 -2.843512 -0.330979 -1.371433 29 1 0 -2.895287 0.254512 -2.290889 30 6 0 -3.931897 -0.899344 -0.917765 31 6 0 -5.016146 -1.475870 -0.493451 32 1 0 -5.342630 -2.472048 -0.763721 33 35 0 -6.237833 -0.603556 0.717410 34 1 0 0.466882 0.337994 1.029151 35 17 0 0.865081 3.676445 -0.552005 36 6 0 -1.038335 -3.333088 -0.698490 37 1 0 -2.098892 -3.504213 -0.895950 38 1 0 -0.587628 -2.904796 -1.597872 39 1 0 -0.552606 -4.293810 -0.510627 40 1 0 -1.379437 -2.953992 1.367471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095264 0.000000 3 H 1.093915 1.773165 0.000000 4 C 1.517018 2.151103 2.147521 0.000000 5 C 2.651798 2.925570 2.926175 1.527455 0.000000 6 H 3.089740 2.972705 3.506046 2.197284 1.090047 7 C 3.797724 4.278052 4.083706 2.355751 1.532252 8 H 4.674021 5.112171 4.792362 3.329650 2.205303 9 H 4.254016 4.610123 4.765088 2.759250 2.148845 10 C 3.651533 4.462708 3.834932 2.349992 2.408159 11 H 4.174923 5.041012 4.073331 3.089096 2.956110 12 O 2.399761 3.351096 2.654291 1.436071 2.340953 13 C 4.706664 5.538447 5.052486 3.424188 3.736190 14 H 5.071684 6.021052 5.289633 4.003976 4.496704 15 Br 6.417842 7.149943 6.690281 5.003476 4.777336 16 C 4.824739 5.521805 5.454978 3.606657 4.199330 17 H 4.822280 5.332561 5.559943 3.503507 3.876842 18 H 5.896120 6.597791 6.514153 4.700986 5.238894 19 C 4.280405 5.005296 4.991306 3.470925 4.551281 20 H 4.346575 5.220042 4.879916 3.749441 4.929965 21 C 3.865705 4.335446 4.789300 3.347920 4.569658 22 H 3.898969 4.149259 4.913029 3.224625 4.212040 23 O 5.195794 5.746577 6.038675 4.547807 5.656492 24 C 1.543636 2.162423 2.173655 2.514822 3.960931 25 H 2.139614 3.043551 2.509410 2.671555 4.142296 26 C 3.593976 3.970089 4.492950 3.708580 5.140232 27 O 2.418850 2.619540 3.359474 2.955637 4.375641 28 C 2.512042 2.798752 2.683794 3.849390 5.154252 29 H 2.826343 3.224895 2.549333 4.193933 5.359612 30 C 3.556247 3.536647 3.862267 4.877702 6.176279 31 C 4.735614 4.547877 5.102321 6.018745 7.295645 32 H 5.594645 5.510623 5.973066 6.799776 8.153877 33 Br 5.586227 5.026922 5.969492 6.882825 7.926266 34 H 2.126554 2.462890 3.039482 1.100264 2.100660 35 Cl 3.243344 3.510371 2.861364 2.800580 1.828518 36 C 4.381175 4.946764 5.041763 4.654382 6.156982 37 H 4.700900 5.142021 5.295868 5.271892 6.794318 38 H 4.154528 4.916972 4.627556 4.398925 5.886421 39 H 5.348849 5.916935 6.039853 5.425599 6.875808 40 H 4.354467 4.501087 5.317413 4.516257 5.860286 6 7 8 9 10 6 H 0.000000 7 C 2.212185 0.000000 8 H 2.734550 1.089246 0.000000 9 H 2.421031 1.095662 1.764370 0.000000 10 C 3.378055 1.544430 2.207245 2.194309 0.000000 11 H 3.992002 2.174438 2.381013 3.037679 1.095535 12 O 3.305941 2.382759 3.270794 2.956358 1.437944 13 C 4.557220 2.632060 3.216485 2.716837 1.535329 14 H 5.416125 3.530018 4.043353 3.771461 2.146911 15 Br 5.451178 3.293607 3.278246 3.215621 2.857378 16 C 4.784936 3.315970 4.117072 2.936166 2.631114 17 H 4.238649 3.023182 3.833802 2.324357 2.886275 18 H 5.799218 4.218539 4.884513 3.761696 3.520973 19 C 5.138929 4.135611 5.100199 3.903070 3.281796 20 H 5.667669 4.565192 5.479202 4.565114 3.405682 21 C 4.912059 4.559280 5.621632 4.219413 4.069518 22 H 4.335217 4.250079 5.297807 3.726481 4.143943 23 O 6.060531 5.315208 6.294800 4.876787 4.656902 24 C 4.427546 4.810640 5.788929 5.118365 4.299076 25 H 4.819962 4.697345 5.652282 5.068605 3.852769 26 C 5.456162 5.505428 6.590433 5.348114 4.965882 27 O 4.610668 5.114080 6.174649 5.118045 4.781217 28 C 5.557009 6.162928 7.074982 6.555328 5.645483 29 H 5.864523 6.383165 7.193839 6.934847 5.790763 30 C 6.424488 7.229162 8.179341 7.503523 6.797930 31 C 7.431931 8.367642 9.339549 8.553075 7.996427 32 H 8.337730 9.126227 10.126313 9.274888 8.640890 33 Br 7.813902 9.170742 10.092303 9.298823 9.093456 34 H 2.383366 2.645414 3.707271 2.590197 2.797260 35 Cl 2.366487 2.773204 2.843438 3.701445 3.326996 36 C 6.647697 6.430352 7.477613 6.409347 5.570201 37 H 7.229927 7.247485 8.296965 7.275214 6.438048 38 H 6.533135 6.089673 7.080271 6.223907 5.038187 39 H 7.361054 6.959302 7.994980 6.824377 6.058012 40 H 6.007616 6.270835 7.359140 5.980211 5.894660 11 12 13 14 15 11 H 0.000000 12 O 2.056040 0.000000 13 C 2.140000 2.404031 0.000000 14 H 2.351368 2.723886 1.091846 0.000000 15 Br 3.024890 4.162872 1.997946 2.484711 0.000000 16 C 3.521452 2.968248 1.531063 2.155215 2.893739 17 H 3.896320 3.281984 2.181596 3.074124 3.143157 18 H 4.270608 3.988351 2.133200 2.482195 2.894352 19 C 4.153890 2.901216 2.559395 2.758072 4.301722 20 H 4.057683 2.872386 2.727863 2.500760 4.572564 21 C 5.044742 3.366978 3.745449 4.115892 5.461587 22 H 5.205443 3.601562 3.964067 4.580934 5.473464 23 O 5.572783 4.243265 3.847052 4.052448 5.342336 24 C 4.878544 2.885365 4.955818 5.115386 6.875269 25 H 4.339555 2.451124 4.340899 4.307208 6.312263 26 C 5.828365 3.889006 4.911827 5.114729 6.777209 27 O 5.583284 3.531176 5.169243 5.471717 7.045864 28 C 6.071994 4.212309 6.367897 6.409406 8.295127 29 H 6.024947 4.393785 6.635534 6.580408 8.515394 30 C 7.306067 5.373318 7.426129 7.496428 9.370213 31 C 8.557593 6.586646 8.550728 8.638092 10.496588 32 H 9.206995 7.233099 9.050115 9.054968 11.023408 33 Br 9.697525 7.747103 9.789676 10.035451 11.645440 34 H 3.754335 2.083431 3.471224 4.178915 5.031475 35 Cl 3.265311 3.249327 4.854880 5.377824 5.724449 36 C 6.261274 4.449554 5.368725 5.256258 7.291022 37 H 7.084390 5.205819 6.374691 6.248485 8.324750 38 H 5.584554 3.913382 4.873141 4.595176 6.824735 39 H 6.775519 5.112254 5.583395 5.420892 7.390603 40 H 6.813968 4.879625 5.793148 6.069359 7.564078 16 17 18 19 20 16 C 0.000000 17 H 1.095127 0.000000 18 H 1.094945 1.751455 0.000000 19 C 1.524545 2.167069 2.122839 0.000000 20 H 2.219270 3.091913 2.683296 1.090069 0.000000 21 C 2.630498 2.714642 3.292051 1.471841 2.207728 22 H 2.808746 2.446386 3.524626 2.194780 3.120922 23 O 2.496807 2.817416 2.656328 1.439663 2.124278 24 C 4.798035 4.987232 5.760931 3.803566 3.694196 25 H 4.305232 4.722894 5.198749 3.267531 2.895441 26 C 4.031318 4.187527 4.712763 2.674204 2.902441 27 O 4.587617 4.604458 5.475702 3.475227 3.674183 28 C 6.272020 6.499838 7.200027 5.184890 4.926567 29 H 6.774392 7.079719 7.711382 5.785965 5.393606 30 C 7.132290 7.292381 8.012498 5.927008 5.743350 31 C 8.112826 8.221519 8.942129 6.838811 6.710463 32 H 8.531712 8.713166 9.273383 7.157796 6.962947 33 Br 9.318105 9.230731 10.201781 8.175812 8.225023 34 H 3.188775 2.874459 4.254940 2.996761 3.556063 35 Cl 5.682401 5.541141 6.691903 5.987961 6.116500 36 C 4.635426 5.097265 5.151346 3.120271 2.832756 37 H 5.694807 6.106286 6.240028 4.190793 3.882679 38 H 4.421364 5.054477 4.962859 2.984622 2.355921 39 H 4.674984 5.186215 4.966838 3.173882 2.926741 40 H 4.741212 4.738066 5.328051 3.458893 3.833820 21 22 23 24 25 21 C 0.000000 22 H 1.092848 0.000000 23 O 1.435354 2.121111 0.000000 24 C 3.237714 3.612501 4.490288 0.000000 25 H 3.101811 3.728811 4.123734 1.095867 0.000000 26 C 1.527061 2.187387 2.539149 2.478824 2.557440 27 O 2.416835 2.656621 3.742077 1.423572 2.088583 28 C 4.566152 4.978409 5.745372 1.517479 2.131386 29 H 5.381570 5.829459 6.512718 2.221996 2.532860 30 C 5.068388 5.434639 6.210814 2.510048 3.207440 31 C 5.829357 6.148480 6.896661 3.701388 4.402284 32 H 6.170908 6.599602 7.069630 4.385512 4.916648 33 Br 7.007392 7.059386 8.183697 4.965255 5.877564 34 H 2.579472 2.218731 3.832024 2.706218 2.966240 35 Cl 6.118891 5.910574 7.214968 4.697561 4.842774 36 C 2.572877 3.520033 2.983311 2.977710 2.646284 37 H 3.502156 4.327659 4.004270 3.181457 3.059144 38 H 2.907797 3.922584 3.283571 2.817728 2.119078 39 H 2.778576 3.760601 2.645859 4.018888 3.614825 40 H 2.112122 2.443415 2.907054 3.296100 3.573026 26 27 28 29 30 26 C 0.000000 27 O 1.439842 0.000000 28 C 3.464877 2.420229 0.000000 29 H 4.403068 3.403911 1.091274 0.000000 30 C 3.724171 2.785972 1.308983 2.071573 0.000000 31 C 4.378319 3.622892 2.608059 3.274607 1.299239 32 H 4.654311 4.206552 3.346503 3.969364 2.118323 33 Br 5.676290 4.737087 3.994869 4.578074 2.842293 34 H 3.132291 2.572253 4.143553 4.725867 4.966965 35 Cl 6.460092 5.513895 5.521283 5.373427 6.639475 36 C 1.526164 2.512387 3.567096 4.342220 3.787333 37 H 2.159141 2.764966 3.293928 4.087556 3.185236 38 H 2.199518 2.870908 3.429989 3.973259 3.958348 39 H 2.144055 3.419993 4.657603 5.417076 4.807054 40 H 1.097068 1.992099 4.065134 5.096656 3.994864 31 32 33 34 35 31 C 0.000000 32 H 1.082592 0.000000 33 Br 1.928636 2.546842 0.000000 34 H 5.972606 6.697847 6.777677 0.000000 35 Cl 7.819119 8.739820 8.389351 3.715356 0.000000 36 C 4.394802 4.390057 6.040687 4.327501 7.264847 37 H 3.575829 3.406565 5.305429 5.005174 7.775943 38 H 4.782609 4.846971 6.525416 4.304524 6.820332 39 H 5.278662 5.131004 6.888241 4.986369 8.095463 40 H 4.344368 4.525610 5.436096 3.789529 7.258440 36 37 38 39 40 36 C 0.000000 37 H 1.092271 0.000000 38 H 1.093371 1.770852 0.000000 39 H 1.092800 1.778465 1.764281 0.000000 40 H 2.127971 2.437915 3.069632 2.450717 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806998 -1.397666 0.240292 2 1 0 -1.430808 -1.816777 -0.556457 3 1 0 -0.762634 -2.124083 1.056993 4 6 0 0.591862 -1.136632 -0.285441 5 6 0 1.444005 -2.266876 -0.859478 6 1 0 1.132572 -2.572412 -1.858407 7 6 0 2.835569 -1.627482 -0.809280 8 1 0 3.646920 -2.354224 -0.805693 9 1 0 2.960215 -0.993155 -1.693909 10 6 0 2.784345 -0.783743 0.483293 11 1 0 3.227959 -1.347790 1.311093 12 8 0 1.389753 -0.595919 0.779126 13 6 0 3.449617 0.599611 0.451967 14 1 0 3.498482 0.982319 1.473375 15 35 0 5.370901 0.321177 -0.020187 16 6 0 2.849561 1.670353 -0.463237 17 1 0 2.780804 1.315899 -1.497131 18 1 0 3.542491 2.518046 -0.476215 19 6 0 1.501215 2.199822 0.012014 20 1 0 1.381997 2.259155 1.093918 21 6 0 0.288859 2.154204 -0.821309 22 1 0 0.384645 1.697520 -1.809530 23 8 0 1.035627 3.372064 -0.682038 24 6 0 -1.450009 -0.086435 0.740315 25 1 0 -0.762150 0.350611 1.472958 26 6 0 -1.152041 2.136202 -0.315939 27 8 0 -1.651066 0.786532 -0.366058 28 6 0 -2.764755 -0.378269 1.439612 29 1 0 -2.707082 -1.043835 2.302499 30 6 0 -3.932716 0.082168 1.069068 31 6 0 -5.096490 0.548629 0.728384 32 1 0 -5.535706 1.466692 1.097512 33 35 0 -6.243370 -0.364821 -0.524578 34 1 0 0.509805 -0.400715 -1.099243 35 17 0 1.386586 -3.785269 0.157706 36 6 0 -1.380349 2.879341 0.997376 37 1 0 -2.445734 2.893955 1.237784 38 1 0 -0.845217 2.435764 1.841374 39 1 0 -1.027422 3.907530 0.885659 40 1 0 -1.749232 2.641829 -1.084875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3547782 0.0726324 0.0629404 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2763.3605178346 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.30D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000013 -0.000092 Ang= -0.01 deg. 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) = -6412.22769817 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0063 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 -0.000021345 0.000044140 -0.000030663 2 1 -0.000003276 -0.000006370 -0.000004992 3 1 -0.000007443 -0.000001760 0.000015834 4 6 0.000016569 -0.000142764 0.000057162 5 6 0.000061031 0.000065912 -0.000008178 6 1 0.000023856 -0.000021906 -0.000013386 7 6 -0.000083096 0.000009997 0.000082658 8 1 -0.000014515 0.000000382 0.000002160 9 1 0.000022179 -0.000005815 -0.000004266 10 6 -0.000008543 0.000001689 -0.000059238 11 1 -0.000014694 -0.000018049 0.000005324 12 8 -0.000002486 0.000062416 0.000020813 13 6 0.000051469 -0.000029987 0.000039168 14 1 0.000007023 0.000006421 0.000003606 15 35 -0.000007392 -0.000011545 -0.000019117 16 6 -0.000011854 0.000056257 -0.000008352 17 1 0.000000953 -0.000021998 0.000011939 18 1 -0.000014920 -0.000011228 0.000001923 19 6 -0.000036461 -0.000010474 -0.000072798 20 1 0.000021221 -0.000004535 0.000023932 21 6 0.000060193 0.000006576 -0.000021021 22 1 -0.000005233 -0.000012922 0.000002791 23 8 0.000007344 -0.000015203 0.000038619 24 6 -0.000005413 -0.000028378 -0.000015191 25 1 -0.000017768 0.000001040 0.000002361 26 6 -0.000050409 0.000074329 0.000041496 27 8 0.000018539 -0.000072331 -0.000010791 28 6 -0.000088838 -0.000016939 -0.000070546 29 1 0.000049044 0.000041191 0.000024282 30 6 0.000090991 -0.000068182 0.000162006 31 6 -0.000047901 0.000053424 -0.000131411 32 1 0.000020506 -0.000005751 0.000036517 33 35 0.000001435 -0.000001621 0.000009004 34 1 -0.000006522 0.000032258 -0.000047181 35 17 0.000007232 0.000049787 -0.000033047 36 6 -0.000015684 -0.000008931 -0.000004320 37 1 0.000003720 -0.000007127 -0.000016898 38 1 -0.000004957 0.000013936 0.000006196 39 1 -0.000004456 -0.000004269 0.000003105 40 1 0.000009901 0.000008332 -0.000019500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162006 RMS 0.000039867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193699 RMS 0.000020982 Search for a local minimum. Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 DE= -1.55D-06 DEPred=-2.49D-06 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.9015D-01 8.5724D-02 Trust test= 6.23D-01 RLast= 2.86D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 -1 1 0 -1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00203 0.00265 0.00399 0.00409 0.00483 Eigenvalues --- 0.00529 0.00797 0.01220 0.01570 0.01670 Eigenvalues --- 0.01900 0.01977 0.02213 0.02306 0.02576 Eigenvalues --- 0.02765 0.02966 0.03266 0.03407 0.03598 Eigenvalues --- 0.03750 0.03859 0.04119 0.04185 0.04497 Eigenvalues --- 0.04773 0.04858 0.04983 0.05130 0.05249 Eigenvalues --- 0.05438 0.05505 0.05872 0.05894 0.06497 Eigenvalues --- 0.06767 0.06907 0.07127 0.07445 0.07806 Eigenvalues --- 0.07899 0.07974 0.08060 0.08301 0.08667 Eigenvalues --- 0.08964 0.09573 0.09953 0.10759 0.10972 Eigenvalues --- 0.11977 0.12811 0.14298 0.14630 0.14747 Eigenvalues --- 0.15413 0.15667 0.15837 0.15964 0.16005 Eigenvalues --- 0.16021 0.16244 0.16461 0.17830 0.18038 Eigenvalues --- 0.18423 0.18747 0.19890 0.20286 0.21212 Eigenvalues --- 0.21281 0.21931 0.22036 0.23703 0.25169 Eigenvalues --- 0.26285 0.26729 0.27772 0.28202 0.28376 Eigenvalues --- 0.28699 0.28824 0.29307 0.29898 0.30046 Eigenvalues --- 0.30268 0.30950 0.31320 0.31575 0.31709 Eigenvalues --- 0.31845 0.31992 0.32207 0.32354 0.32372 Eigenvalues --- 0.32569 0.32667 0.32771 0.32810 0.32910 Eigenvalues --- 0.33414 0.33722 0.34045 0.34066 0.34125 Eigenvalues --- 0.34358 0.34399 0.34659 0.35240 0.36502 Eigenvalues --- 0.37623 0.40463 0.65848 0.67655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.97261333D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70700 0.32564 0.00067 -0.00393 -0.02939 Iteration 1 RMS(Cart)= 0.00105781 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06975 0.00000 0.00005 -0.00005 0.00000 2.06975 R2 2.06720 -0.00001 0.00005 -0.00007 -0.00002 2.06718 R3 2.86675 0.00004 0.00006 0.00000 0.00006 2.86681 R4 2.91705 0.00003 0.00007 0.00002 0.00009 2.91714 R5 2.88647 0.00008 -0.00007 0.00023 0.00016 2.88663 R6 2.71378 -0.00002 0.00004 -0.00011 -0.00007 2.71372 R7 2.07920 -0.00006 0.00004 -0.00017 -0.00014 2.07906 R8 2.05989 -0.00003 0.00007 -0.00012 -0.00006 2.05983 R9 2.89554 -0.00005 -0.00016 0.00000 -0.00016 2.89538 R10 3.45540 0.00006 0.00003 0.00012 0.00014 3.45554 R11 2.05838 -0.00001 0.00008 -0.00010 -0.00002 2.05835 R12 2.07050 0.00000 0.00004 -0.00004 0.00001 2.07051 R13 2.91855 0.00004 -0.00017 0.00029 0.00012 2.91867 R14 2.07026 -0.00002 0.00010 -0.00014 -0.00004 2.07022 R15 2.71732 -0.00001 0.00008 -0.00010 -0.00002 2.71730 R16 2.90135 0.00005 0.00001 0.00008 0.00009 2.90144 R17 2.06329 -0.00001 0.00006 -0.00008 -0.00001 2.06328 R18 3.77557 -0.00001 0.00000 -0.00010 -0.00009 3.77548 R19 2.89329 -0.00001 0.00004 -0.00005 -0.00001 2.89328 R20 2.06949 0.00000 0.00001 0.00000 0.00001 2.06950 R21 2.06915 0.00000 0.00010 -0.00011 -0.00001 2.06914 R22 2.88097 0.00001 -0.00009 0.00005 -0.00004 2.88093 R23 2.05993 -0.00003 0.00003 -0.00007 -0.00004 2.05989 R24 2.78138 -0.00002 0.00003 -0.00010 -0.00006 2.78131 R25 2.72057 0.00001 0.00016 -0.00012 0.00004 2.72061 R26 2.06518 0.00000 -0.00001 0.00000 -0.00001 2.06517 R27 2.71243 0.00001 0.00011 -0.00014 -0.00003 2.71240 R28 2.88573 0.00003 0.00002 0.00002 0.00004 2.88577 R29 2.07089 -0.00001 0.00004 -0.00004 0.00000 2.07088 R30 2.69016 0.00000 0.00007 -0.00009 -0.00003 2.69013 R31 2.86762 -0.00004 -0.00006 -0.00008 -0.00014 2.86748 R32 2.72091 -0.00007 0.00003 -0.00018 -0.00015 2.72076 R33 2.88403 0.00001 -0.00005 0.00009 0.00004 2.88407 R34 2.07316 -0.00002 0.00007 -0.00012 -0.00006 2.07310 R35 2.06221 0.00000 0.00002 -0.00002 -0.00001 2.06220 R36 2.47362 -0.00002 -0.00001 -0.00001 -0.00002 2.47360 R37 2.45521 -0.00003 -0.00002 -0.00001 -0.00003 2.45518 R38 2.04580 -0.00001 0.00001 -0.00003 -0.00002 2.04579 R39 3.64459 0.00000 -0.00006 0.00006 0.00000 3.64459 R40 2.06409 0.00000 0.00000 -0.00001 0.00000 2.06409 R41 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R42 2.06509 0.00000 0.00004 -0.00003 0.00001 2.06510 A1 1.88820 0.00000 0.00003 -0.00007 -0.00004 1.88816 A2 1.91658 0.00000 -0.00007 0.00004 -0.00003 1.91655 A3 1.90015 0.00000 -0.00009 0.00007 -0.00001 1.90014 A4 1.91304 0.00001 0.00019 -0.00017 0.00002 1.91306 A5 1.91679 0.00000 0.00000 -0.00001 -0.00001 1.91678 A6 1.92859 -0.00001 -0.00007 0.00013 0.00007 1.92866 A7 2.11454 0.00001 0.00011 -0.00011 -0.00001 2.11454 A8 1.89675 0.00001 0.00014 -0.00010 0.00005 1.89680 A9 1.87827 -0.00002 -0.00002 0.00003 0.00000 1.87827 A10 1.82062 -0.00002 -0.00007 -0.00008 -0.00015 1.82048 A11 1.83233 0.00001 -0.00002 0.00006 0.00004 1.83237 A12 1.91548 0.00001 -0.00018 0.00024 0.00006 1.91554 A13 1.97405 0.00000 0.00002 0.00001 0.00003 1.97408 A14 1.75745 -0.00001 -0.00002 -0.00022 -0.00024 1.75721 A15 1.96912 0.00002 0.00006 0.00010 0.00016 1.96928 A16 1.98937 -0.00002 0.00006 -0.00018 -0.00012 1.98926 A17 1.84218 0.00000 -0.00005 0.00019 0.00015 1.84232 A18 1.93565 0.00000 -0.00006 0.00008 0.00001 1.93566 A19 1.98032 -0.00002 0.00012 -0.00025 -0.00013 1.98019 A20 1.89490 0.00002 -0.00014 0.00033 0.00019 1.89509 A21 1.79801 0.00001 -0.00013 0.00000 -0.00013 1.79788 A22 1.87988 0.00000 0.00003 0.00000 0.00003 1.87991 A23 1.96757 0.00000 0.00008 -0.00009 0.00000 1.96757 A24 1.94251 -0.00001 0.00002 0.00003 0.00005 1.94256 A25 1.91526 0.00001 -0.00007 0.00013 0.00006 1.91531 A26 1.85012 -0.00002 -0.00004 -0.00006 -0.00010 1.85003 A27 2.04968 0.00001 0.00007 0.00000 0.00006 2.04974 A28 1.88023 0.00000 0.00002 -0.00012 -0.00010 1.88013 A29 1.87953 -0.00001 0.00010 -0.00013 -0.00003 1.87950 A30 1.88258 0.00001 -0.00009 0.00018 0.00009 1.88266 A31 1.91470 0.00002 -0.00001 -0.00005 -0.00006 1.91464 A32 1.89244 0.00000 -0.00002 -0.00007 -0.00009 1.89235 A33 1.87123 0.00000 0.00005 0.00001 0.00006 1.87130 A34 2.06291 0.00000 0.00015 -0.00005 0.00010 2.06301 A35 1.79967 -0.00001 -0.00007 -0.00008 -0.00015 1.79952 A36 1.90880 0.00000 -0.00012 0.00009 -0.00003 1.90877 A37 1.91037 0.00001 -0.00001 0.00009 0.00008 1.91045 A38 1.94184 0.00001 0.00015 0.00005 0.00020 1.94204 A39 1.87600 0.00001 -0.00012 0.00011 0.00000 1.87599 A40 1.98577 0.00001 0.00003 0.00003 0.00006 1.98583 A41 1.85367 0.00000 0.00000 -0.00005 -0.00005 1.85362 A42 1.92963 0.00000 -0.00006 0.00003 -0.00003 1.92960 A43 1.86976 -0.00002 -0.00002 -0.00019 -0.00020 1.86955 A44 2.00979 0.00000 -0.00013 0.00015 0.00002 2.00981 A45 2.14271 -0.00003 0.00007 -0.00025 -0.00018 2.14253 A46 2.00262 -0.00002 0.00009 -0.00012 -0.00004 2.00258 A47 2.06410 0.00003 0.00007 0.00014 0.00021 2.06431 A48 1.98100 0.00001 -0.00002 -0.00004 -0.00006 1.98093 A49 2.04062 0.00001 0.00010 0.00002 0.00012 2.04074 A50 2.20212 0.00000 0.00007 0.00002 0.00009 2.20221 A51 1.97872 -0.00001 0.00006 -0.00026 -0.00020 1.97852 A52 1.95739 -0.00001 -0.00012 0.00002 -0.00010 1.95729 A53 2.05873 0.00001 -0.00010 0.00013 0.00003 2.05876 A54 1.86906 0.00001 0.00004 0.00004 0.00008 1.86915 A55 1.90496 0.00001 -0.00005 0.00028 0.00023 1.90519 A56 1.92497 -0.00002 -0.00001 -0.00011 -0.00012 1.92485 A57 1.94301 0.00000 -0.00013 0.00022 0.00008 1.94309 A58 1.88855 0.00000 0.00009 -0.00015 -0.00006 1.88849 A59 1.93233 0.00000 0.00007 -0.00027 -0.00020 1.93213 A60 1.90346 0.00001 -0.00012 0.00022 0.00010 1.90355 A61 2.00446 0.00000 0.00010 -0.00008 0.00002 2.00449 A62 1.85068 0.00000 -0.00002 -0.00002 -0.00003 1.85065 A63 2.02033 -0.00001 0.00007 -0.00019 -0.00012 2.02021 A64 1.79155 0.00000 -0.00003 0.00006 0.00003 1.79158 A65 1.87265 0.00000 -0.00002 0.00002 0.00000 1.87266 A66 2.09303 0.00001 0.00000 0.00000 0.00000 2.09303 A67 2.02182 -0.00005 -0.00014 -0.00009 -0.00023 2.02159 A68 2.18336 -0.00002 0.00004 -0.00007 -0.00004 2.18332 A69 2.07776 0.00007 0.00010 0.00016 0.00026 2.07802 A70 2.18764 0.00000 0.00007 -0.00007 0.00000 2.18764 A71 2.13290 0.00000 -0.00004 0.00007 0.00002 2.13292 A72 1.96265 0.00000 -0.00003 0.00001 -0.00002 1.96263 A73 1.91966 0.00003 -0.00001 0.00012 0.00011 1.91978 A74 1.97523 -0.00002 0.00006 -0.00020 -0.00014 1.97509 A75 1.89849 0.00000 0.00003 -0.00003 0.00001 1.89849 A76 1.88906 -0.00001 0.00000 -0.00005 -0.00005 1.88901 A77 1.90172 -0.00001 -0.00009 0.00008 -0.00001 1.90171 A78 1.87817 0.00001 -0.00001 0.00008 0.00008 1.87825 A79 3.15013 0.00019 0.00161 0.00109 0.00269 3.15282 A80 3.16240 0.00006 0.00055 0.00013 0.00068 3.16307 D1 -1.03052 -0.00001 -0.00013 -0.00035 -0.00049 -1.03100 D2 -3.13569 0.00000 -0.00025 -0.00008 -0.00032 -3.13601 D3 1.07426 0.00000 -0.00010 -0.00033 -0.00043 1.07384 D4 1.04151 -0.00001 -0.00003 -0.00051 -0.00054 1.04097 D5 -1.06366 0.00000 -0.00014 -0.00024 -0.00037 -1.06404 D6 -3.13690 0.00000 0.00001 -0.00049 -0.00048 -3.13738 D7 -3.12690 0.00000 0.00006 -0.00055 -0.00049 -3.12739 D8 1.05112 0.00001 -0.00005 -0.00028 -0.00033 1.05079 D9 -1.02212 0.00000 0.00010 -0.00053 -0.00043 -1.02255 D10 -3.05916 -0.00001 -0.00033 0.00017 -0.00016 -3.05932 D11 -0.95377 0.00000 -0.00050 0.00062 0.00012 -0.95365 D12 1.17278 0.00000 -0.00045 0.00039 -0.00006 1.17271 D13 1.15961 0.00000 -0.00032 0.00022 -0.00010 1.15951 D14 -3.01819 0.00000 -0.00048 0.00066 0.00018 -3.01801 D15 -0.89164 0.00000 -0.00044 0.00043 0.00000 -0.89165 D16 -0.95295 -0.00001 -0.00051 0.00035 -0.00016 -0.95311 D17 1.15244 -0.00001 -0.00068 0.00079 0.00011 1.15256 D18 -3.00420 -0.00001 -0.00063 0.00057 -0.00007 -3.00427 D19 1.31769 0.00000 -0.00045 0.00005 -0.00040 1.31729 D20 -2.83576 -0.00002 -0.00038 -0.00029 -0.00067 -2.83643 D21 -0.77178 -0.00002 -0.00044 -0.00029 -0.00072 -0.77250 D22 -2.82376 0.00001 -0.00024 -0.00023 -0.00047 -2.82423 D23 -0.69403 -0.00002 -0.00017 -0.00057 -0.00074 -0.69476 D24 1.36996 -0.00001 -0.00023 -0.00056 -0.00079 1.36916 D25 -0.80925 0.00001 -0.00047 0.00004 -0.00044 -0.80969 D26 1.32049 -0.00001 -0.00040 -0.00031 -0.00071 1.31978 D27 -2.89872 -0.00001 -0.00046 -0.00030 -0.00076 -2.89948 D28 2.78308 0.00002 -0.00025 0.00054 0.00028 2.78337 D29 0.50490 0.00001 -0.00043 0.00079 0.00036 0.50526 D30 -1.45043 0.00001 -0.00030 0.00065 0.00035 -1.45007 D31 2.75284 0.00001 0.00072 -0.00009 0.00063 2.75347 D32 -1.44097 0.00001 0.00074 -0.00003 0.00071 -1.44025 D33 0.62019 0.00002 0.00064 0.00015 0.00079 0.62098 D34 -1.41141 0.00000 0.00076 -0.00031 0.00045 -1.41095 D35 0.67797 0.00000 0.00078 -0.00024 0.00054 0.67851 D36 2.73913 0.00000 0.00068 -0.00007 0.00061 2.73974 D37 0.66458 -0.00001 0.00069 -0.00012 0.00057 0.66516 D38 2.75396 -0.00001 0.00072 -0.00006 0.00066 2.75462 D39 -1.46807 -0.00001 0.00061 0.00012 0.00073 -1.46734 D40 1.68180 -0.00002 -0.00089 0.00012 -0.00077 1.68103 D41 -0.34400 -0.00002 -0.00085 0.00023 -0.00063 -0.34463 D42 -2.44823 -0.00002 -0.00076 0.00005 -0.00071 -2.44894 D43 -0.45941 0.00000 -0.00100 0.00047 -0.00052 -0.45993 D44 -2.48521 0.00000 -0.00096 0.00058 -0.00039 -2.48560 D45 1.69375 0.00000 -0.00087 0.00040 -0.00047 1.69328 D46 -2.57393 0.00001 -0.00111 0.00052 -0.00059 -2.57452 D47 1.68345 0.00001 -0.00108 0.00062 -0.00045 1.68299 D48 -0.42077 0.00001 -0.00098 0.00044 -0.00053 -0.42131 D49 -0.09764 -0.00001 0.00079 -0.00065 0.00014 -0.09750 D50 -2.14702 -0.00001 0.00089 -0.00072 0.00017 -2.14685 D51 2.11178 -0.00001 0.00080 -0.00059 0.00021 2.11199 D52 -2.95430 0.00000 -0.00039 0.00039 0.00000 -2.95430 D53 -1.02209 -0.00001 -0.00046 0.00027 -0.00018 -1.02228 D54 1.14520 0.00001 -0.00032 0.00037 0.00005 1.14525 D55 -0.78312 0.00001 -0.00035 0.00045 0.00010 -0.78302 D56 1.14909 -0.00001 -0.00042 0.00034 -0.00008 1.14900 D57 -2.96680 0.00001 -0.00028 0.00043 0.00015 -2.96665 D58 1.24172 0.00001 -0.00032 0.00034 0.00002 1.24174 D59 -3.10925 0.00000 -0.00039 0.00022 -0.00017 -3.10942 D60 -0.94196 0.00002 -0.00025 0.00032 0.00006 -0.94189 D61 -0.96026 0.00000 -0.00022 0.00009 -0.00013 -0.96039 D62 -2.98286 -0.00001 -0.00023 0.00005 -0.00017 -2.98303 D63 1.23317 0.00001 -0.00014 0.00019 0.00005 1.23322 D64 -3.13591 0.00000 -0.00019 0.00014 -0.00005 -3.13596 D65 1.12468 -0.00001 -0.00020 0.00011 -0.00009 1.12459 D66 -0.94248 0.00001 -0.00012 0.00025 0.00013 -0.94235 D67 1.18752 0.00001 -0.00004 0.00014 0.00010 1.18763 D68 -0.83507 0.00000 -0.00005 0.00011 0.00006 -0.83501 D69 -2.90223 0.00002 0.00003 0.00025 0.00028 -2.90195 D70 0.59992 0.00000 0.00121 -0.00058 0.00063 0.60056 D71 -2.15029 -0.00001 0.00119 -0.00074 0.00045 -2.14984 D72 2.94819 0.00000 0.00112 -0.00060 0.00052 2.94871 D73 2.79981 0.00002 0.00139 -0.00046 0.00093 2.80074 D74 0.04960 0.00001 0.00137 -0.00062 0.00075 0.05034 D75 -1.13511 0.00002 0.00130 -0.00049 0.00082 -1.13430 D76 -1.47081 0.00000 0.00135 -0.00061 0.00074 -1.47007 D77 2.06216 -0.00001 0.00133 -0.00077 0.00055 2.06272 D78 0.87745 0.00000 0.00126 -0.00064 0.00062 0.87808 D79 0.02227 0.00000 -0.00004 -0.00028 -0.00032 0.02195 D80 2.70164 -0.00001 0.00005 -0.00011 -0.00006 2.70157 D81 -2.71647 -0.00001 -0.00002 -0.00045 -0.00047 -2.71695 D82 -0.03711 -0.00001 0.00007 -0.00028 -0.00021 -0.03732 D83 -1.75733 0.00001 -0.00094 0.00047 -0.00047 -1.75780 D84 0.54316 0.00000 -0.00086 0.00034 -0.00052 0.54264 D85 2.60777 0.00000 -0.00084 0.00031 -0.00053 2.60724 D86 0.94053 0.00001 -0.00080 0.00063 -0.00017 0.94036 D87 -3.04217 0.00000 -0.00072 0.00050 -0.00022 -3.04239 D88 -0.97756 0.00000 -0.00070 0.00047 -0.00023 -0.97778 D89 -2.99512 -0.00001 -0.00095 0.00039 -0.00056 -2.99568 D90 -0.69464 -0.00002 -0.00088 0.00026 -0.00061 -0.69525 D91 1.36997 -0.00001 -0.00085 0.00023 -0.00062 1.36936 D92 -2.22701 -0.00001 -0.00008 0.00022 0.00013 -2.22688 D93 -0.16751 0.00000 -0.00015 0.00058 0.00043 -0.16708 D94 1.93408 0.00000 -0.00008 0.00035 0.00027 1.93435 D95 1.02924 -0.00001 -0.00138 -0.00071 -0.00209 1.02715 D96 -2.08789 0.00000 -0.00071 -0.00085 -0.00156 -2.08945 D97 -1.00994 -0.00001 -0.00147 -0.00062 -0.00209 -1.01202 D98 2.15612 0.00000 -0.00080 -0.00075 -0.00156 2.15456 D99 3.13951 -0.00001 -0.00140 -0.00062 -0.00202 3.13749 D100 0.02238 0.00000 -0.00074 -0.00075 -0.00149 0.02089 D101 1.53206 -0.00001 0.00060 -0.00080 -0.00019 1.53187 D102 -0.75997 0.00000 0.00051 -0.00073 -0.00021 -0.76019 D103 -2.79370 0.00000 0.00052 -0.00070 -0.00018 -2.79388 D104 3.05263 0.00000 0.00088 -0.00103 -0.00016 3.05247 D105 -1.11538 0.00000 0.00092 -0.00115 -0.00023 -1.11561 D106 0.97109 0.00000 0.00098 -0.00119 -0.00022 0.97087 D107 -0.98720 0.00001 0.00087 -0.00097 -0.00011 -0.98730 D108 1.12798 0.00000 0.00091 -0.00109 -0.00018 1.12780 D109 -3.06874 0.00000 0.00097 -0.00113 -0.00017 -3.06891 D110 1.00043 0.00000 0.00085 -0.00098 -0.00013 1.00029 D111 3.11560 0.00000 0.00089 -0.00110 -0.00021 3.11539 D112 -1.08112 0.00000 0.00095 -0.00114 -0.00019 -1.08131 D113 -1.59168 0.00003 0.00007 0.00049 0.00056 -1.59112 D114 1.56074 -0.00002 0.00017 -0.00016 0.00001 1.56075 D115 1.56400 0.00004 0.00068 0.00045 0.00113 1.56514 D116 -1.56676 -0.00001 0.00078 -0.00020 0.00058 -1.56618 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007173 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-5.378789D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002808 1.033667 -0.340823 2 1 0 -1.653967 1.441925 0.439508 3 1 0 -1.074780 1.681794 -1.219104 4 6 0 0.431700 1.001006 0.151677 5 6 0 1.145769 2.277999 0.590737 6 1 0 0.824151 2.632876 1.569900 7 6 0 2.606196 1.816968 0.544432 8 1 0 3.316736 2.636692 0.446361 9 1 0 2.834810 1.287343 1.475947 10 6 0 2.630007 0.858376 -0.666352 11 1 0 2.974680 1.395479 -1.556785 12 8 0 1.263957 0.469676 -0.891029 13 6 0 3.469110 -0.421147 -0.539425 14 1 0 3.539674 -0.886654 -1.524533 15 35 0 5.350270 0.139755 -0.167649 16 6 0 3.037209 -1.470669 0.488245 17 1 0 2.950895 -1.034673 1.489129 18 1 0 3.833956 -2.219288 0.548726 19 6 0 1.756506 -2.207715 0.113105 20 1 0 1.617405 -2.381204 -0.954020 21 6 0 0.571088 -2.238893 0.984901 22 1 0 0.633372 -1.684939 1.924880 23 8 0 1.464878 -3.360380 0.924901 24 6 0 -1.484040 -0.388685 -0.698996 25 1 0 -0.765500 -0.800706 -1.416532 26 6 0 -0.873086 -2.449508 0.535475 27 8 0 -1.540969 -1.174974 0.486342 28 6 0 -2.843764 -0.330630 -1.370035 29 1 0 -2.896081 0.256634 -2.288325 30 6 0 -3.931609 -0.900346 -0.916792 31 6 0 -5.017126 -1.476806 -0.495689 32 1 0 -5.343243 -2.472669 -0.767517 33 35 0 -6.239681 -0.606472 0.715718 34 1 0 0.467347 0.338888 1.029602 35 17 0 0.866418 3.676468 -0.553817 36 6 0 -1.038541 -3.332755 -0.698113 37 1 0 -2.099123 -3.504037 -0.895304 38 1 0 -0.588236 -2.904120 -1.597532 39 1 0 -0.552583 -4.293436 -0.510607 40 1 0 -1.379018 -2.953921 1.367999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095262 0.000000 3 H 1.093905 1.773130 0.000000 4 C 1.517049 2.151107 2.147556 0.000000 5 C 2.651895 2.925818 2.926059 1.527540 0.000000 6 H 3.089678 2.972746 3.505573 2.197356 1.090017 7 C 3.797651 4.277927 4.083861 2.355522 1.532169 8 H 4.674164 5.112279 4.792809 3.329525 2.205131 9 H 4.253506 4.609470 4.764849 2.758734 2.148920 10 C 3.651580 4.462722 3.835231 2.349908 2.408021 11 H 4.174911 5.041003 4.073589 3.088883 2.955606 12 O 2.399799 3.351101 2.654535 1.436036 2.340861 13 C 4.706802 5.538526 5.052847 3.424325 3.736385 14 H 5.071779 6.021100 5.289933 4.004053 4.496686 15 Br 6.417996 7.150079 6.690644 5.003604 4.777560 16 C 4.825017 5.522020 5.455412 3.607095 4.200067 17 H 4.822709 5.332916 5.560555 3.504156 3.878065 18 H 5.896380 6.598007 6.514549 4.701413 5.239629 19 C 4.280937 5.005770 4.991918 3.471670 4.552227 20 H 4.347743 5.221121 4.881197 3.750708 4.931216 21 C 3.865791 4.335521 4.789395 3.348229 4.570333 22 H 3.898885 4.149159 4.912973 3.224782 4.212762 23 O 5.196074 5.746732 6.039051 4.548299 5.657280 24 C 1.543683 2.162452 2.173681 2.514945 3.961125 25 H 2.139717 3.043625 2.509469 2.671841 4.142524 26 C 3.594055 3.970168 4.492981 3.708883 5.140832 27 O 2.419073 2.619756 3.359613 2.956064 4.376355 28 C 2.511912 2.798574 2.683642 3.849355 5.154216 29 H 2.825071 3.223172 2.547833 4.193069 5.358308 30 C 3.556687 3.537434 3.862682 4.878036 6.176916 31 C 4.737215 4.550211 5.103153 6.020660 7.297956 32 H 5.596056 5.512868 5.973548 6.801567 8.156040 33 Br 5.588486 5.030010 5.971256 6.885453 7.929733 34 H 2.126532 2.462696 3.039446 1.100192 2.100717 35 Cl 3.244036 3.511726 2.861745 2.800857 1.828594 36 C 4.381162 4.946767 5.041671 4.654594 6.157346 37 H 4.701076 5.142220 5.295939 5.272253 6.794821 38 H 4.154197 4.916647 4.627152 4.398866 5.886396 39 H 5.348790 5.916936 6.039705 5.425731 6.876127 40 H 4.354591 4.501239 5.317473 4.516590 5.861030 6 7 8 9 10 6 H 0.000000 7 C 2.212008 0.000000 8 H 2.734106 1.089234 0.000000 9 H 2.421164 1.095667 1.764381 0.000000 10 C 3.377986 1.544495 2.207291 2.194402 0.000000 11 H 3.991502 2.174522 2.381220 3.037881 1.095513 12 O 3.305910 2.382719 3.270852 2.956135 1.437936 13 C 4.557645 2.632209 3.216422 2.717167 1.535378 14 H 5.416334 3.530095 4.043277 3.771734 2.146881 15 Br 5.451650 3.293941 3.278257 3.216506 2.857439 16 C 4.786093 3.316246 4.117074 2.936520 2.631228 17 H 4.240340 3.023760 3.834074 2.324953 2.886642 18 H 5.800450 4.218860 4.884520 3.762246 3.521069 19 C 5.140318 4.135951 5.100358 3.903269 3.281992 20 H 5.669253 4.565930 5.479788 4.565638 3.406317 21 C 4.913289 4.559133 5.621382 4.218993 4.069258 22 H 4.336581 4.249826 5.297447 3.725900 4.143608 23 O 6.061821 5.315289 6.294700 4.876647 4.656986 24 C 4.427806 4.810515 5.788972 5.117803 4.299024 25 H 4.820296 4.697439 5.652497 5.068393 3.852893 26 C 5.457222 5.505298 6.590294 5.347619 4.965697 27 O 4.611683 5.114106 6.174763 5.117594 4.781240 28 C 5.556905 6.162745 7.075030 6.554666 5.645447 29 H 5.862811 6.382336 7.193211 6.933629 5.790556 30 C 6.425306 7.229237 8.179690 7.503040 6.797840 31 C 7.434828 8.369340 9.341390 8.554576 7.997552 32 H 8.340675 9.127748 10.127897 9.276388 8.641690 33 Br 7.817975 9.173437 10.095334 9.301122 9.095453 34 H 2.383614 2.644766 3.706628 2.589145 2.797003 35 Cl 2.366653 2.773215 2.843510 3.701679 3.326342 36 C 6.648479 6.430216 7.477470 6.408954 5.569994 37 H 7.230800 7.247480 8.296996 7.274878 6.437992 38 H 6.533437 6.089424 7.080036 6.223494 5.037913 39 H 7.361910 6.959026 7.994629 6.823923 6.057583 40 H 6.008912 6.270692 7.358972 5.979658 5.894444 11 12 13 14 15 11 H 0.000000 12 O 2.055946 0.000000 13 C 2.140003 2.404141 0.000000 14 H 2.351253 2.723939 1.091840 0.000000 15 Br 3.024892 4.162941 1.997896 2.484534 0.000000 16 C 3.521485 2.968461 1.531058 2.155184 2.893771 17 H 3.896639 3.282374 2.181741 3.074204 3.143437 18 H 4.270606 3.988523 2.133189 2.482120 2.894389 19 C 4.153973 2.901606 2.559421 2.758034 4.301695 20 H 4.058184 2.873397 2.728099 2.500857 4.572515 21 C 5.044411 3.366828 3.745171 4.115618 5.461403 22 H 5.205064 3.601298 3.963758 4.580644 5.473328 23 O 5.572832 4.243501 3.847114 4.052632 5.342366 24 C 4.878445 2.885334 4.955827 5.115388 6.875273 25 H 4.339567 2.451269 4.341118 4.307386 6.312434 26 C 5.828103 3.888895 4.911653 5.114548 6.777082 27 O 5.583250 3.531237 5.169270 5.471717 7.045949 28 C 6.071953 4.212281 6.367927 6.409471 8.295131 29 H 6.024778 4.393602 6.635789 6.580990 8.515470 30 C 7.305972 5.373224 7.425812 7.495973 9.369968 31 C 8.558324 6.587647 8.551757 8.638613 10.497799 32 H 9.207245 7.233792 9.050876 9.055095 11.024329 33 Br 9.699305 7.748827 9.791341 10.036584 11.647496 34 H 3.753998 2.083391 3.471323 4.179085 5.031501 35 Cl 3.263989 3.248887 4.854345 5.376864 5.723845 36 C 6.260947 4.449404 5.368572 5.256086 7.290859 37 H 7.084228 5.205835 6.374644 6.248412 8.324672 38 H 5.584137 3.913090 4.873070 4.595122 6.824632 39 H 6.774941 5.111925 5.582963 5.420404 7.390161 40 H 6.813686 4.879502 5.792888 6.069091 7.563885 16 17 18 19 20 16 C 0.000000 17 H 1.095131 0.000000 18 H 1.094940 1.751419 0.000000 19 C 1.524522 2.167034 2.122662 0.000000 20 H 2.219245 3.091977 2.682827 1.090047 0.000000 21 C 2.630322 2.714383 3.291951 1.471807 2.207814 22 H 2.808606 2.446148 3.524637 2.194824 3.121085 23 O 2.496778 2.817004 2.656337 1.439686 2.124239 24 C 4.798117 4.987368 5.760989 3.803882 3.695150 25 H 4.305534 4.723261 5.199000 3.268024 2.896572 26 C 4.031224 4.187368 4.712687 2.674251 2.902724 27 O 4.587718 4.604575 5.475792 3.475515 3.674910 28 C 6.272060 6.499890 7.200043 5.185137 4.927469 29 H 6.774721 7.079813 7.711838 5.786748 5.395379 30 C 7.131888 7.292144 8.011950 5.926597 5.743334 31 C 8.114215 8.223402 8.943363 6.840099 6.711558 32 H 8.533049 8.715103 9.274572 7.159060 6.963747 33 Br 9.319833 9.232996 10.203295 8.177172 8.226269 34 H 3.189319 2.875038 4.255533 2.997847 3.557568 35 Cl 5.682538 5.541978 6.691922 5.988377 6.117151 36 C 4.635359 5.097138 5.151276 3.120269 2.832841 37 H 5.694796 6.106223 6.239970 4.190849 3.882883 38 H 4.421437 5.054480 4.962983 2.984808 2.356354 39 H 4.674648 5.185831 4.966487 3.173506 2.926106 40 H 4.740999 4.737756 5.327850 3.458770 3.833839 21 22 23 24 25 21 C 0.000000 22 H 1.092843 0.000000 23 O 1.435338 2.120958 0.000000 24 C 3.237642 3.612261 4.490449 0.000000 25 H 3.101891 3.728772 4.124176 1.095865 0.000000 26 C 1.527082 2.187333 2.539177 2.478744 2.557432 27 O 2.416872 2.656542 3.742119 1.423558 2.088626 28 C 4.566005 4.978061 5.745478 1.517403 2.131271 29 H 5.381721 5.829051 6.513492 2.221770 2.533252 30 C 5.067782 5.434127 6.210127 2.509945 3.206855 31 C 5.831042 6.150658 6.897993 3.702437 4.402430 32 H 6.172919 6.602230 7.071268 4.386472 4.916545 33 Br 7.008839 7.061446 8.184620 4.966384 5.878000 34 H 2.580255 2.219225 3.832834 2.706534 2.966843 35 Cl 6.119344 5.911255 7.215400 4.698000 4.842780 36 C 2.572931 3.520040 2.983630 2.977586 2.646120 37 H 3.502254 4.327711 4.004484 3.181554 3.059123 38 H 2.907837 3.922514 3.284224 2.817312 2.118616 39 H 2.778547 3.760631 2.646021 4.018729 3.614582 40 H 2.112094 2.443388 2.906766 3.296048 3.573004 26 27 28 29 30 26 C 0.000000 27 O 1.439763 0.000000 28 C 3.464705 2.419985 0.000000 29 H 4.403357 3.403616 1.091271 0.000000 30 C 3.723378 2.785563 1.308974 2.071720 0.000000 31 C 4.379785 3.624797 2.608007 3.273712 1.299223 32 H 4.656246 4.208736 3.346454 3.968697 2.118300 33 Br 5.677113 4.738534 3.994835 4.576995 2.842296 34 H 3.133061 2.572983 4.143666 4.725257 4.967390 35 Cl 6.460651 5.514883 5.521639 5.372168 6.640787 36 C 1.526186 2.512248 3.566941 4.343149 3.786064 37 H 2.159242 2.764962 3.293991 4.088801 3.183972 38 H 2.199440 2.870571 3.429579 3.974130 3.956849 39 H 2.144081 3.419886 4.657463 5.418063 4.805816 40 H 1.097039 1.992034 4.064968 5.096847 3.994141 31 32 33 34 35 31 C 0.000000 32 H 1.082583 0.000000 33 Br 1.928634 2.546817 0.000000 34 H 5.975174 6.700556 6.780594 0.000000 35 Cl 7.821490 8.741708 8.393566 3.715631 0.000000 36 C 4.394845 4.390334 6.040149 4.328240 7.264909 37 H 3.575487 3.406519 5.304291 5.006007 7.776291 38 H 4.781877 4.846150 6.524503 4.305019 6.819788 39 H 5.278805 5.131435 6.887719 4.987076 8.095357 40 H 4.346382 4.528478 5.437098 3.790272 7.259299 36 37 38 39 40 36 C 0.000000 37 H 1.092271 0.000000 38 H 1.093370 1.770820 0.000000 39 H 1.092805 1.778462 1.764335 0.000000 40 H 2.127971 2.437975 3.069559 2.450807 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806454 -1.398612 0.238612 2 1 0 -1.429892 -1.817543 -0.558521 3 1 0 -0.762347 -2.125309 1.055063 4 6 0 0.592604 -1.137255 -0.286524 5 6 0 1.445367 -2.267410 -0.860042 6 1 0 1.134260 -2.573452 -1.858885 7 6 0 2.836378 -1.626992 -0.810084 8 1 0 3.648183 -2.353210 -0.806737 9 1 0 2.960515 -0.992367 -1.694577 10 6 0 2.784674 -0.783618 0.482785 11 1 0 3.228177 -1.347767 1.310546 12 8 0 1.389948 -0.596389 0.778326 13 6 0 3.449611 0.599966 0.452108 14 1 0 3.498088 0.982237 1.473692 15 35 0 5.371132 0.322309 -0.019327 16 6 0 2.849557 1.670989 -0.462761 17 1 0 2.781132 1.317212 -1.496914 18 1 0 3.542243 2.518885 -0.475072 19 6 0 1.501053 2.200090 0.012378 20 1 0 1.381791 2.259577 1.094247 21 6 0 0.288936 2.154027 -0.821208 22 1 0 0.385054 1.697635 -1.809527 23 8 0 1.035195 3.372166 -0.681818 24 6 0 -1.449902 -0.087622 0.738850 25 1 0 -0.762538 0.349275 1.472043 26 6 0 -1.152138 2.135482 -0.316289 27 8 0 -1.650946 0.785844 -0.367114 28 6 0 -2.764827 -0.380076 1.437388 29 1 0 -2.707421 -1.047633 2.298749 30 6 0 -3.932484 0.081587 1.067448 31 6 0 -5.097466 0.547385 0.730060 32 1 0 -5.536453 1.464828 1.100972 33 35 0 -6.245184 -0.364017 -0.523622 34 1 0 0.510732 -0.401475 -1.100371 35 17 0 1.389029 -3.785472 0.157832 36 6 0 -1.381041 2.877924 0.997342 37 1 0 -2.446501 2.892394 1.237428 38 1 0 -0.846222 2.433794 1.841246 39 1 0 -1.028092 3.906187 0.886333 40 1 0 -1.749144 2.641368 -1.085157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548238 0.0726086 0.0629209 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2763.2250789322 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.29D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000004 -0.000057 Ang= -0.01 deg. 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) = -6412.22769869 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0063 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 0.000003746 0.000015059 -0.000013331 2 1 -0.000002942 -0.000006370 -0.000000635 3 1 -0.000004038 -0.000002150 0.000005181 4 6 -0.000018814 -0.000058673 -0.000002538 5 6 0.000032772 0.000011238 0.000018408 6 1 0.000004196 -0.000001988 -0.000002168 7 6 -0.000028102 0.000022031 0.000010557 8 1 0.000006187 -0.000001019 -0.000000868 9 1 0.000008151 -0.000003727 -0.000006583 10 6 0.000008994 -0.000009523 -0.000021767 11 1 0.000000398 -0.000004044 0.000004911 12 8 -0.000005321 0.000026824 0.000020495 13 6 0.000026642 -0.000016762 0.000025085 14 1 -0.000001817 -0.000000735 0.000001308 15 35 -0.000002203 -0.000001317 -0.000005706 16 6 0.000005522 0.000028278 -0.000007599 17 1 0.000000218 -0.000008249 0.000000883 18 1 0.000002687 -0.000004587 0.000003303 19 6 -0.000029174 0.000006069 -0.000036356 20 1 0.000003878 0.000006833 0.000011043 21 6 0.000013781 -0.000009468 -0.000011242 22 1 -0.000002798 0.000014367 -0.000008565 23 8 0.000016291 -0.000023397 0.000019944 24 6 -0.000023580 0.000000937 -0.000036695 25 1 0.000002591 0.000006057 0.000015435 26 6 -0.000036215 0.000037333 0.000017529 27 8 0.000030624 -0.000035266 0.000008813 28 6 -0.000018701 -0.000007455 0.000010640 29 1 0.000010837 0.000008814 0.000004617 30 6 -0.000016224 0.000020306 -0.000014464 31 6 0.000015717 -0.000013303 -0.000006396 32 1 0.000000854 0.000000406 0.000008279 33 35 -0.000004855 0.000004265 0.000003120 34 1 -0.000003385 0.000006270 -0.000005867 35 17 0.000000246 0.000004129 -0.000000932 36 6 0.000001734 -0.000007909 0.000000482 37 1 0.000002375 -0.000003245 -0.000005846 38 1 0.000000251 0.000002527 0.000002054 39 1 -0.000002934 -0.000002271 -0.000001183 40 1 0.000002409 -0.000000285 -0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058673 RMS 0.000014768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039229 RMS 0.000008077 Search for a local minimum. Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 DE= -5.29D-07 DEPred=-5.38D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 7.13D-03 DXMaxT set to 3.51D-01 ITU= 0 1 1 1 -1 1 0 -1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00197 0.00278 0.00399 0.00413 0.00509 Eigenvalues --- 0.00531 0.00798 0.01222 0.01560 0.01660 Eigenvalues --- 0.01951 0.01983 0.02213 0.02307 0.02572 Eigenvalues --- 0.02772 0.02997 0.03343 0.03404 0.03597 Eigenvalues --- 0.03785 0.03860 0.04137 0.04174 0.04528 Eigenvalues --- 0.04772 0.04846 0.04982 0.05209 0.05265 Eigenvalues --- 0.05446 0.05504 0.05874 0.05888 0.06577 Eigenvalues --- 0.06753 0.06979 0.07434 0.07715 0.07889 Eigenvalues --- 0.07934 0.08038 0.08206 0.08593 0.08763 Eigenvalues --- 0.08923 0.09568 0.09944 0.10728 0.10947 Eigenvalues --- 0.11974 0.12793 0.14304 0.14630 0.14742 Eigenvalues --- 0.15403 0.15671 0.15772 0.15883 0.15991 Eigenvalues --- 0.16017 0.16036 0.16401 0.17847 0.18021 Eigenvalues --- 0.18423 0.18737 0.19924 0.20192 0.21258 Eigenvalues --- 0.21479 0.21934 0.22135 0.23637 0.25566 Eigenvalues --- 0.26432 0.26768 0.27405 0.27978 0.28226 Eigenvalues --- 0.28679 0.28902 0.29241 0.29807 0.30049 Eigenvalues --- 0.30283 0.30861 0.31312 0.31565 0.31722 Eigenvalues --- 0.31831 0.31995 0.32149 0.32250 0.32482 Eigenvalues --- 0.32577 0.32647 0.32735 0.32824 0.32978 Eigenvalues --- 0.33381 0.33704 0.34043 0.34066 0.34108 Eigenvalues --- 0.34258 0.34362 0.34641 0.35227 0.36601 Eigenvalues --- 0.37629 0.40254 0.65839 0.67648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.87939254D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83744 0.11398 0.03640 0.00667 0.00551 Iteration 1 RMS(Cart)= 0.00039755 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R2 2.06718 0.00000 0.00000 -0.00001 -0.00001 2.06717 R3 2.86681 0.00002 -0.00001 0.00008 0.00008 2.86688 R4 2.91714 0.00000 0.00001 0.00002 0.00004 2.91717 R5 2.88663 0.00004 -0.00002 0.00016 0.00015 2.88678 R6 2.71372 -0.00001 0.00004 -0.00007 -0.00003 2.71368 R7 2.07906 -0.00001 0.00000 -0.00003 -0.00003 2.07903 R8 2.05983 0.00000 0.00001 -0.00002 -0.00001 2.05982 R9 2.89538 -0.00001 -0.00002 -0.00004 -0.00006 2.89532 R10 3.45554 0.00000 0.00001 0.00002 0.00003 3.45557 R11 2.05835 0.00000 0.00001 0.00001 0.00001 2.05837 R12 2.07051 0.00000 0.00001 -0.00001 0.00000 2.07051 R13 2.91867 0.00001 -0.00006 0.00009 0.00004 2.91871 R14 2.07022 -0.00001 0.00001 -0.00002 -0.00001 2.07021 R15 2.71730 0.00001 0.00003 0.00000 0.00002 2.71733 R16 2.90144 0.00001 -0.00002 0.00006 0.00005 2.90149 R17 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R18 3.77548 0.00000 0.00000 -0.00003 -0.00003 3.77545 R19 2.89328 -0.00002 0.00000 -0.00007 -0.00006 2.89322 R20 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R21 2.06914 0.00001 0.00001 0.00001 0.00002 2.06916 R22 2.88093 0.00002 -0.00001 0.00004 0.00003 2.88096 R23 2.05989 -0.00001 0.00000 -0.00003 -0.00003 2.05986 R24 2.78131 0.00000 -0.00002 -0.00001 -0.00003 2.78128 R25 2.72061 0.00001 0.00004 0.00002 0.00006 2.72067 R26 2.06517 0.00000 -0.00001 0.00001 0.00000 2.06518 R27 2.71240 0.00002 0.00004 -0.00001 0.00003 2.71242 R28 2.88577 0.00002 0.00000 0.00004 0.00004 2.88581 R29 2.07088 -0.00001 -0.00001 0.00000 -0.00002 2.07087 R30 2.69013 0.00002 0.00005 -0.00002 0.00003 2.69016 R31 2.86748 0.00001 0.00000 0.00000 0.00000 2.86747 R32 2.72076 -0.00003 0.00004 -0.00013 -0.00009 2.72067 R33 2.88407 0.00001 -0.00002 0.00005 0.00003 2.88410 R34 2.07310 0.00000 0.00000 -0.00001 -0.00001 2.07310 R35 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R36 2.47360 0.00000 0.00000 -0.00001 -0.00001 2.47359 R37 2.45518 0.00000 0.00000 -0.00001 -0.00001 2.45517 R38 2.04579 0.00000 0.00000 -0.00001 -0.00001 2.04578 R39 3.64459 0.00001 0.00001 0.00001 0.00002 3.64461 R40 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R41 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R42 2.06510 0.00000 0.00000 0.00000 0.00001 2.06511 A1 1.88816 0.00000 0.00001 -0.00002 -0.00002 1.88814 A2 1.91655 0.00000 -0.00001 -0.00002 -0.00003 1.91652 A3 1.90014 0.00000 -0.00001 -0.00010 -0.00011 1.90003 A4 1.91306 0.00001 0.00005 0.00003 0.00008 1.91314 A5 1.91678 0.00000 0.00000 0.00004 0.00004 1.91681 A6 1.92866 0.00000 -0.00003 0.00008 0.00005 1.92870 A7 2.11454 0.00000 0.00002 -0.00007 -0.00005 2.11449 A8 1.89680 0.00002 0.00000 0.00005 0.00005 1.89685 A9 1.87827 0.00000 -0.00004 0.00006 0.00002 1.87829 A10 1.82048 -0.00002 0.00002 -0.00009 -0.00007 1.82040 A11 1.83237 0.00000 0.00002 -0.00001 0.00001 1.83238 A12 1.91554 0.00000 -0.00002 0.00007 0.00004 1.91559 A13 1.97408 0.00000 -0.00001 0.00002 0.00001 1.97409 A14 1.75721 0.00001 0.00004 0.00004 0.00008 1.75730 A15 1.96928 0.00000 -0.00001 0.00001 0.00000 1.96927 A16 1.98926 0.00000 0.00001 -0.00005 -0.00004 1.98922 A17 1.84232 0.00000 -0.00003 0.00002 -0.00001 1.84231 A18 1.93566 -0.00001 0.00000 -0.00004 -0.00004 1.93562 A19 1.98019 0.00000 0.00003 -0.00001 0.00002 1.98022 A20 1.89509 0.00000 -0.00003 0.00010 0.00006 1.89515 A21 1.79788 0.00000 0.00002 0.00003 0.00005 1.79793 A22 1.87991 0.00000 -0.00001 -0.00001 -0.00003 1.87988 A23 1.96757 0.00000 0.00002 -0.00004 -0.00002 1.96755 A24 1.94256 -0.00001 -0.00003 -0.00006 -0.00008 1.94248 A25 1.91531 0.00000 -0.00001 0.00004 0.00003 1.91534 A26 1.85003 -0.00001 0.00000 -0.00004 -0.00004 1.84999 A27 2.04974 -0.00001 0.00001 -0.00007 -0.00006 2.04969 A28 1.88013 0.00000 0.00002 -0.00003 -0.00001 1.88012 A29 1.87950 0.00000 0.00002 0.00000 0.00002 1.87952 A30 1.88266 0.00001 -0.00003 0.00009 0.00006 1.88272 A31 1.91464 0.00002 0.00002 0.00009 0.00011 1.91475 A32 1.89235 0.00001 0.00001 -0.00002 -0.00001 1.89233 A33 1.87130 0.00000 0.00000 0.00005 0.00005 1.87135 A34 2.06301 -0.00002 0.00001 -0.00007 -0.00006 2.06295 A35 1.79952 0.00000 0.00001 -0.00004 -0.00003 1.79949 A36 1.90877 0.00000 -0.00001 -0.00001 -0.00002 1.90875 A37 1.91045 0.00001 -0.00001 0.00009 0.00008 1.91053 A38 1.94204 0.00000 0.00002 0.00004 0.00006 1.94210 A39 1.87599 0.00000 -0.00004 0.00007 0.00003 1.87602 A40 1.98583 0.00001 0.00001 0.00001 0.00002 1.98585 A41 1.85362 0.00000 -0.00001 -0.00004 -0.00004 1.85358 A42 1.92960 0.00000 0.00000 -0.00002 -0.00003 1.92958 A43 1.86955 -0.00001 0.00002 -0.00006 -0.00005 1.86951 A44 2.00981 0.00000 -0.00003 0.00004 0.00001 2.00982 A45 2.14253 -0.00001 0.00004 -0.00007 -0.00003 2.14250 A46 2.00258 -0.00002 0.00001 -0.00014 -0.00013 2.00245 A47 2.06431 0.00000 -0.00001 0.00006 0.00005 2.06436 A48 1.98093 0.00001 -0.00001 0.00007 0.00007 1.98100 A49 2.04074 -0.00001 0.00001 -0.00009 -0.00008 2.04066 A50 2.20221 0.00001 -0.00001 0.00009 0.00008 2.20229 A51 1.97852 0.00000 0.00003 0.00005 0.00008 1.97860 A52 1.95729 -0.00001 -0.00001 -0.00005 -0.00006 1.95723 A53 2.05876 0.00001 -0.00001 0.00005 0.00004 2.05880 A54 1.86915 0.00000 -0.00001 -0.00002 -0.00003 1.86912 A55 1.90519 -0.00002 -0.00007 0.00000 -0.00007 1.90512 A56 1.92485 0.00000 0.00001 -0.00003 -0.00001 1.92484 A57 1.94309 0.00000 -0.00003 0.00001 -0.00002 1.94307 A58 1.88849 0.00001 0.00005 0.00005 0.00010 1.88859 A59 1.93213 0.00002 0.00004 -0.00002 0.00003 1.93216 A60 1.90355 0.00000 -0.00008 0.00009 0.00001 1.90356 A61 2.00449 -0.00001 0.00001 -0.00005 -0.00004 2.00444 A62 1.85065 0.00001 0.00001 -0.00002 0.00000 1.85064 A63 2.02021 0.00001 0.00005 -0.00001 0.00004 2.02026 A64 1.79158 0.00000 0.00001 -0.00002 -0.00001 1.79156 A65 1.87266 0.00000 -0.00001 0.00001 0.00001 1.87266 A66 2.09303 0.00003 0.00003 0.00009 0.00013 2.09316 A67 2.02159 -0.00001 -0.00002 -0.00010 -0.00011 2.02147 A68 2.18332 0.00000 0.00000 -0.00001 0.00000 2.18332 A69 2.07802 0.00001 0.00000 0.00010 0.00011 2.07813 A70 2.18764 0.00001 0.00001 0.00002 0.00003 2.18767 A71 2.13292 0.00000 -0.00001 0.00000 -0.00001 2.13291 A72 1.96263 0.00000 0.00000 -0.00002 -0.00002 1.96261 A73 1.91978 0.00001 0.00000 0.00007 0.00007 1.91985 A74 1.97509 -0.00001 0.00003 -0.00009 -0.00006 1.97504 A75 1.89849 0.00000 0.00000 0.00001 0.00001 1.89850 A76 1.88901 0.00000 0.00001 -0.00003 -0.00002 1.88899 A77 1.90171 -0.00001 -0.00003 0.00000 -0.00003 1.90169 A78 1.87825 0.00000 -0.00002 0.00004 0.00002 1.87827 A79 3.15282 -0.00004 -0.00023 -0.00029 -0.00053 3.15230 A80 3.16307 0.00000 -0.00006 0.00020 0.00014 3.16321 D1 -1.03100 -0.00001 -0.00002 0.00010 0.00007 -1.03093 D2 -3.13601 0.00000 -0.00006 0.00023 0.00017 -3.13584 D3 1.07384 -0.00001 -0.00001 0.00009 0.00008 1.07392 D4 1.04097 0.00000 0.00001 0.00007 0.00008 1.04105 D5 -1.06404 0.00000 -0.00003 0.00020 0.00018 -1.06386 D6 -3.13738 0.00000 0.00002 0.00006 0.00008 -3.13729 D7 -3.12739 0.00000 0.00002 0.00018 0.00021 -3.12718 D8 1.05079 0.00001 -0.00002 0.00032 0.00030 1.05109 D9 -1.02255 0.00000 0.00003 0.00018 0.00021 -1.02234 D10 -3.05932 0.00000 -0.00011 0.00000 -0.00011 -3.05943 D11 -0.95365 -0.00001 -0.00019 0.00000 -0.00019 -0.95384 D12 1.17271 0.00000 -0.00018 -0.00003 -0.00021 1.17250 D13 1.15951 0.00001 -0.00011 0.00007 -0.00004 1.15947 D14 -3.01801 -0.00001 -0.00019 0.00007 -0.00012 -3.01813 D15 -0.89165 0.00000 -0.00018 0.00003 -0.00014 -0.89179 D16 -0.95311 0.00000 -0.00016 -0.00004 -0.00019 -0.95330 D17 1.15256 -0.00001 -0.00024 -0.00004 -0.00027 1.15228 D18 -3.00427 -0.00001 -0.00022 -0.00007 -0.00029 -3.00456 D19 1.31729 0.00000 0.00008 0.00009 0.00017 1.31746 D20 -2.83643 0.00000 0.00012 0.00006 0.00018 -2.83625 D21 -0.77250 0.00000 0.00013 0.00004 0.00018 -0.77233 D22 -2.82423 0.00001 0.00011 0.00003 0.00014 -2.82409 D23 -0.69476 0.00001 0.00015 0.00000 0.00015 -0.69462 D24 1.36916 0.00001 0.00016 -0.00002 0.00014 1.36931 D25 -0.80969 0.00000 0.00010 0.00006 0.00016 -0.80953 D26 1.31978 0.00000 0.00014 0.00003 0.00017 1.31995 D27 -2.89948 0.00000 0.00015 0.00002 0.00017 -2.89931 D28 2.78337 -0.00001 -0.00017 0.00007 -0.00010 2.78326 D29 0.50526 -0.00001 -0.00021 0.00018 -0.00003 0.50523 D30 -1.45007 0.00000 -0.00023 0.00021 -0.00003 -1.45010 D31 2.75347 0.00000 0.00003 -0.00018 -0.00015 2.75332 D32 -1.44025 0.00000 0.00001 -0.00014 -0.00013 -1.44038 D33 0.62098 -0.00001 -0.00002 -0.00015 -0.00017 0.62081 D34 -1.41095 0.00000 0.00005 -0.00016 -0.00011 -1.41106 D35 0.67851 0.00000 0.00003 -0.00012 -0.00008 0.67842 D36 2.73974 0.00000 0.00000 -0.00013 -0.00013 2.73961 D37 0.66516 0.00000 0.00002 -0.00020 -0.00018 0.66498 D38 2.75462 0.00000 0.00000 -0.00016 -0.00016 2.75446 D39 -1.46734 0.00000 -0.00003 -0.00017 -0.00020 -1.46753 D40 1.68103 0.00000 -0.00007 0.00023 0.00017 1.68120 D41 -0.34463 0.00000 -0.00008 0.00026 0.00018 -0.34445 D42 -2.44894 0.00000 -0.00004 0.00021 0.00017 -2.44877 D43 -0.45993 0.00000 -0.00013 0.00025 0.00012 -0.45981 D44 -2.48560 0.00000 -0.00015 0.00028 0.00013 -2.48547 D45 1.69328 0.00000 -0.00011 0.00023 0.00012 1.69340 D46 -2.57452 0.00000 -0.00011 0.00033 0.00023 -2.57430 D47 1.68299 0.00001 -0.00012 0.00037 0.00024 1.68324 D48 -0.42131 0.00000 -0.00009 0.00032 0.00023 -0.42108 D49 -0.09750 -0.00001 0.00018 -0.00031 -0.00013 -0.09763 D50 -2.14685 -0.00001 0.00019 -0.00032 -0.00014 -2.14698 D51 2.11199 -0.00002 0.00017 -0.00036 -0.00018 2.11181 D52 -2.95430 0.00000 -0.00002 -0.00023 -0.00024 -2.95454 D53 -1.02228 0.00000 0.00000 -0.00026 -0.00026 -1.02254 D54 1.14525 0.00000 -0.00001 -0.00014 -0.00015 1.14510 D55 -0.78302 0.00000 -0.00001 -0.00022 -0.00023 -0.78325 D56 1.14900 0.00000 0.00000 -0.00025 -0.00025 1.14875 D57 -2.96665 0.00000 0.00000 -0.00014 -0.00014 -2.96679 D58 1.24174 0.00000 0.00000 -0.00020 -0.00020 1.24154 D59 -3.10942 0.00000 0.00002 -0.00024 -0.00022 -3.10964 D60 -0.94189 0.00001 0.00001 -0.00012 -0.00011 -0.94200 D61 -0.96039 0.00000 -0.00006 0.00013 0.00007 -0.96033 D62 -2.98303 0.00000 -0.00004 0.00011 0.00007 -2.98296 D63 1.23322 0.00000 -0.00005 0.00014 0.00009 1.23331 D64 -3.13596 0.00000 -0.00007 0.00022 0.00015 -3.13581 D65 1.12459 0.00000 -0.00005 0.00020 0.00016 1.12474 D66 -0.94235 0.00000 -0.00005 0.00023 0.00018 -0.94217 D67 1.18763 0.00000 -0.00006 0.00022 0.00016 1.18778 D68 -0.83501 0.00000 -0.00005 0.00020 0.00016 -0.83485 D69 -2.90195 0.00000 -0.00005 0.00023 0.00018 -2.90177 D70 0.60056 0.00000 0.00018 0.00023 0.00041 0.60097 D71 -2.14984 0.00000 0.00018 0.00014 0.00031 -2.14953 D72 2.94871 0.00000 0.00015 0.00023 0.00038 2.94909 D73 2.80074 0.00001 0.00021 0.00028 0.00049 2.80123 D74 0.05034 0.00000 0.00021 0.00018 0.00039 0.05073 D75 -1.13430 0.00000 0.00018 0.00028 0.00046 -1.13384 D76 -1.47007 0.00000 0.00021 0.00019 0.00040 -1.46967 D77 2.06272 0.00000 0.00021 0.00009 0.00030 2.06302 D78 0.87808 0.00000 0.00018 0.00019 0.00037 0.87844 D79 0.02195 0.00001 0.00004 0.00026 0.00031 0.02226 D80 2.70157 0.00001 0.00000 0.00012 0.00012 2.70170 D81 -2.71695 0.00001 0.00004 0.00017 0.00021 -2.71674 D82 -0.03732 0.00000 0.00000 0.00003 0.00003 -0.03729 D83 -1.75780 0.00000 -0.00013 -0.00029 -0.00042 -1.75822 D84 0.54264 0.00001 -0.00012 -0.00026 -0.00039 0.54225 D85 2.60724 0.00000 -0.00012 -0.00029 -0.00041 2.60683 D86 0.94036 -0.00001 -0.00017 -0.00043 -0.00060 0.93976 D87 -3.04239 0.00000 -0.00016 -0.00041 -0.00057 -3.04296 D88 -0.97778 0.00000 -0.00015 -0.00044 -0.00059 -0.97837 D89 -2.99568 -0.00001 -0.00014 -0.00036 -0.00050 -2.99618 D90 -0.69525 0.00000 -0.00013 -0.00034 -0.00047 -0.69572 D91 1.36936 -0.00001 -0.00012 -0.00036 -0.00049 1.36887 D92 -2.22688 0.00001 -0.00009 0.00046 0.00037 -2.22651 D93 -0.16708 -0.00001 -0.00016 0.00044 0.00028 -0.16680 D94 1.93435 0.00001 -0.00009 0.00050 0.00041 1.93476 D95 1.02715 0.00000 0.00013 -0.00065 -0.00052 1.02663 D96 -2.08945 0.00000 0.00032 -0.00066 -0.00034 -2.08979 D97 -1.01202 0.00000 0.00010 -0.00064 -0.00054 -1.01256 D98 2.15456 0.00000 0.00029 -0.00065 -0.00036 2.15420 D99 3.13749 -0.00001 0.00008 -0.00067 -0.00059 3.13690 D100 0.02089 -0.00001 0.00027 -0.00068 -0.00041 0.02048 D101 1.53187 -0.00001 0.00024 -0.00027 -0.00004 1.53183 D102 -0.76019 0.00000 0.00025 -0.00028 -0.00003 -0.76021 D103 -2.79388 0.00000 0.00023 -0.00027 -0.00004 -2.79392 D104 3.05247 0.00000 0.00037 -0.00030 0.00007 3.05255 D105 -1.11561 0.00000 0.00041 -0.00035 0.00006 -1.11555 D106 0.97087 0.00000 0.00040 -0.00035 0.00005 0.97092 D107 -0.98730 0.00000 0.00031 -0.00022 0.00009 -0.98722 D108 1.12780 0.00000 0.00035 -0.00027 0.00008 1.12787 D109 -3.06891 0.00000 0.00034 -0.00028 0.00007 -3.06884 D110 1.00029 0.00000 0.00035 -0.00025 0.00010 1.00039 D111 3.11539 0.00000 0.00039 -0.00030 0.00009 3.11548 D112 -1.08131 0.00000 0.00038 -0.00030 0.00008 -1.08123 D113 -1.59112 0.00001 -0.00005 0.00045 0.00040 -1.59072 D114 1.56075 0.00000 -0.00008 0.00018 0.00010 1.56085 D115 1.56514 0.00000 0.00015 0.00026 0.00041 1.56555 D116 -1.56618 0.00000 0.00012 -0.00001 0.00011 -1.56607 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002427 0.001800 NO RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-6.735715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002799 1.033733 -0.341124 2 1 0 -1.653950 1.442011 0.439203 3 1 0 -1.074667 1.681934 -1.219353 4 6 0 0.431693 1.000816 0.151535 5 6 0 1.145846 2.277750 0.590895 6 1 0 0.824278 2.632413 1.570145 7 6 0 2.606271 1.816819 0.544465 8 1 0 3.316777 2.636583 0.446423 9 1 0 2.835026 1.287096 1.475889 10 6 0 2.630136 0.858286 -0.666388 11 1 0 2.974895 1.395400 -1.556774 12 8 0 1.264059 0.469696 -0.891168 13 6 0 3.469211 -0.421278 -0.539388 14 1 0 3.539653 -0.886893 -1.524456 15 35 0 5.350446 0.139495 -0.167888 16 6 0 3.037230 -1.470640 0.488363 17 1 0 2.950858 -1.034581 1.489214 18 1 0 3.833941 -2.219301 0.549000 19 6 0 1.756532 -2.207740 0.113244 20 1 0 1.617678 -2.381738 -0.953812 21 6 0 0.570962 -2.238441 0.984826 22 1 0 0.633100 -1.683837 1.924432 23 8 0 1.464744 -3.359996 0.925621 24 6 0 -1.484334 -0.388528 -0.699333 25 1 0 -0.765922 -0.800621 -1.416943 26 6 0 -0.873192 -2.449248 0.535346 27 8 0 -1.541181 -1.174830 0.486019 28 6 0 -2.844165 -0.330175 -1.370127 29 1 0 -2.896535 0.257619 -2.288075 30 6 0 -3.931948 -0.900035 -0.916931 31 6 0 -5.017016 -1.477150 -0.495584 32 1 0 -5.342785 -2.473079 -0.767577 33 35 0 -6.239528 -0.607756 0.716560 34 1 0 0.467192 0.338557 1.029336 35 17 0 0.866483 3.676508 -0.553329 36 6 0 -1.038443 -3.332717 -0.698130 37 1 0 -2.098970 -3.504129 -0.895496 38 1 0 -0.588032 -2.904152 -1.597529 39 1 0 -0.552447 -4.293342 -0.510416 40 1 0 -1.379118 -2.953590 1.367911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095262 0.000000 3 H 1.093900 1.773116 0.000000 4 C 1.517090 2.151119 2.147645 0.000000 5 C 2.651964 2.925804 2.926205 1.527617 0.000000 6 H 3.089812 2.972827 3.505810 2.197427 1.090010 7 C 3.797746 4.277972 4.083938 2.355641 1.532140 8 H 4.674194 5.112258 4.792802 3.329625 2.205124 9 H 4.253778 4.609732 4.765074 2.758963 2.148939 10 C 3.651684 4.462787 3.835327 2.349993 2.408061 11 H 4.175004 5.041062 4.073685 3.088996 2.955748 12 O 2.399860 3.351128 2.654593 1.436019 2.340843 13 C 4.706935 5.538616 5.052988 3.424360 3.736351 14 H 5.071780 6.021069 5.289982 4.003974 4.496664 15 Br 6.418208 7.150292 6.690798 5.003803 4.777714 16 C 4.825118 5.522058 5.455521 3.606989 4.199794 17 H 4.822806 5.332944 5.560633 3.504058 3.877703 18 H 5.896490 6.598046 6.514686 4.701321 5.239377 19 C 4.281063 5.005828 4.992100 3.471526 4.552000 20 H 4.348301 5.221599 4.881870 3.751003 4.931488 21 C 3.865487 4.335166 4.789138 3.347619 4.569645 22 H 3.897960 4.148184 4.912053 3.223521 4.211342 23 O 5.195985 5.746488 6.039088 4.547866 5.656670 24 C 1.543702 2.162385 2.173720 2.515037 3.961260 25 H 2.139708 3.043562 2.509470 2.671999 4.142782 26 C 3.593905 3.969977 4.492908 3.708500 5.140439 27 O 2.419043 2.619688 3.359617 2.955934 4.376234 28 C 2.511916 2.798380 2.683735 3.849446 5.154326 29 H 2.824749 3.222552 2.547556 4.192987 5.358194 30 C 3.556815 3.537450 3.862911 4.878137 6.177043 31 C 4.737334 4.550334 5.103506 6.020590 7.297985 32 H 5.595987 5.512871 5.973698 6.801273 8.155867 33 Br 5.588964 5.030507 5.972121 6.885633 7.930050 34 H 2.126570 2.462744 3.039506 1.100174 2.100779 35 Cl 3.243995 3.511507 2.861814 2.800929 1.828611 36 C 4.381165 4.946757 5.041796 4.654325 6.157114 37 H 4.701182 5.142350 5.296161 5.272102 6.794727 38 H 4.154217 4.916664 4.627311 4.398618 5.886225 39 H 5.348757 5.916871 6.039804 5.425387 6.875779 40 H 4.354441 4.501037 5.317396 4.516185 5.860556 6 7 8 9 10 6 H 0.000000 7 C 2.211947 0.000000 8 H 2.734103 1.089241 0.000000 9 H 2.421130 1.095666 1.764369 0.000000 10 C 3.377978 1.544513 2.207298 2.194358 0.000000 11 H 3.991613 2.174554 2.381221 3.037817 1.095507 12 O 3.305876 2.382712 3.270811 2.956187 1.437949 13 C 4.557503 2.632201 3.216453 2.716997 1.535403 14 H 5.416211 3.530113 4.043380 3.771577 2.146893 15 Br 5.451752 3.294141 3.278511 3.216571 2.857490 16 C 4.785651 3.316060 4.116938 2.936188 2.631173 17 H 4.239781 3.023536 3.833895 2.324603 2.886595 18 H 5.799995 4.218703 4.884423 3.761884 3.521059 19 C 5.139916 4.135829 5.100278 3.903053 3.282000 20 H 5.669352 4.566183 5.480067 4.565712 3.406676 21 C 4.912432 4.558677 5.620964 4.218595 4.068959 22 H 4.334984 4.248800 5.296476 3.725065 4.142812 23 O 6.060906 5.314863 6.294332 4.876057 4.656880 24 C 4.427901 4.810783 5.789190 5.118220 4.299360 25 H 4.820493 4.697850 5.652869 5.068912 3.853377 26 C 5.456693 5.505095 6.590100 5.347501 4.965607 27 O 4.611489 5.114170 6.174803 5.117823 4.781369 28 C 5.556942 6.162994 7.075218 6.555042 5.645853 29 H 5.862589 6.382418 7.193204 6.933833 5.790920 30 C 6.425374 7.229473 8.179879 7.503404 6.798192 31 C 7.434814 8.369375 9.341428 8.554667 7.997648 32 H 8.340483 9.127550 10.127707 9.276241 8.641511 33 Br 7.818226 9.173676 10.095627 9.301321 9.095756 34 H 2.383645 2.644999 3.706865 2.589552 2.797129 35 Cl 2.366656 2.773168 2.843394 3.701646 3.326504 36 C 6.648126 6.430062 7.477331 6.408806 5.569918 37 H 7.230623 7.247431 8.296951 7.274862 6.437981 38 H 6.533171 6.089275 7.079902 6.223325 5.037814 39 H 7.361399 6.958759 7.994391 6.823611 6.057428 40 H 6.008268 6.270421 7.358709 5.979472 5.894310 11 12 13 14 15 11 H 0.000000 12 O 2.055948 0.000000 13 C 2.140033 2.404222 0.000000 14 H 2.351352 2.723916 1.091842 0.000000 15 Br 3.024821 4.163020 1.997880 2.484496 0.000000 16 C 3.521456 2.968526 1.531025 2.155140 2.893816 17 H 3.896592 3.282432 2.181755 3.074199 3.143639 18 H 4.270633 3.988619 2.133190 2.482164 2.894415 19 C 4.154032 2.901730 2.559422 2.757938 4.301717 20 H 4.058617 2.873960 2.728246 2.500837 4.572511 21 C 5.044148 3.366563 3.745018 4.115374 5.461392 22 H 5.204277 3.600475 3.963331 4.580175 5.473180 23 O 5.572847 4.243529 3.847102 4.052698 5.342366 24 C 4.878763 2.885656 4.956235 5.115628 6.875716 25 H 4.340020 2.451727 4.341700 4.307781 6.312996 26 C 5.828041 3.888832 4.911637 5.114386 6.777153 27 O 5.583371 3.531357 5.169461 5.471727 7.046246 28 C 6.072389 4.212682 6.368449 6.409905 8.295639 29 H 6.025200 4.393957 6.636379 6.581606 8.515976 30 C 7.306361 5.373576 7.426231 7.496272 9.370408 31 C 8.558523 6.587761 8.551774 8.638494 10.497867 32 H 9.207158 7.233642 9.050593 9.054643 11.024081 33 Br 9.699808 7.749162 9.791414 10.036556 11.647667 34 H 3.754126 2.083394 3.471364 4.178948 5.031814 35 Cl 3.264316 3.248976 4.854507 5.377133 5.724068 36 C 6.260930 4.449395 5.368484 5.255838 7.290769 37 H 7.084262 5.205887 6.374592 6.248166 8.324615 38 H 5.584107 3.913059 4.872940 4.594829 6.824455 39 H 6.774865 5.111868 5.582781 5.420097 7.389961 40 H 6.813584 4.879416 5.792813 6.068882 7.563920 16 17 18 19 20 16 C 0.000000 17 H 1.095131 0.000000 18 H 1.094951 1.751399 0.000000 19 C 1.524539 2.167028 2.122650 0.000000 20 H 2.219256 3.092019 2.682658 1.090030 0.000000 21 C 2.630299 2.714331 3.292012 1.471793 2.207819 22 H 2.808485 2.446007 3.524758 2.194761 3.121018 23 O 2.496712 2.816687 2.656335 1.439718 2.124299 24 C 4.798555 4.987791 5.761433 3.804343 3.695961 25 H 4.306168 4.723870 5.199647 3.268674 2.897580 26 C 4.031288 4.187423 4.712766 2.674312 2.902858 27 O 4.587958 4.604833 5.476022 3.475741 3.675341 28 C 6.272595 6.500332 7.200621 5.185754 4.928516 29 H 6.775327 7.080233 7.712550 5.787517 5.396719 30 C 7.132313 7.292507 8.012393 5.927070 5.744141 31 C 8.114128 8.223279 8.943231 6.839984 6.711737 32 H 8.532698 8.714752 9.274162 7.158670 6.963553 33 Br 9.319597 9.232680 10.202937 8.176852 8.226350 34 H 3.189192 2.874995 4.255392 2.997540 3.557598 35 Cl 5.682464 5.541747 6.691898 5.988396 6.117763 36 C 4.635322 5.097100 5.151228 3.120222 2.832792 37 H 5.694796 6.106249 6.239934 4.190832 3.882864 38 H 4.421360 5.054406 4.962908 2.984747 2.356362 39 H 4.674504 5.185672 4.966327 3.173337 2.925794 40 H 4.740978 4.737721 5.327830 3.458725 3.833823 21 22 23 24 25 21 C 0.000000 22 H 1.092844 0.000000 23 O 1.435353 2.121029 0.000000 24 C 3.237717 3.611855 4.490786 0.000000 25 H 3.102109 3.728555 4.124789 1.095856 0.000000 26 C 1.527106 2.187312 2.539237 2.478809 2.557520 27 O 2.416863 2.656242 3.742164 1.423574 2.088617 28 C 4.566221 4.977740 5.746040 1.517402 2.131338 29 H 5.381982 5.828618 6.514272 2.221692 2.533427 30 C 5.067959 5.433908 6.210531 2.509941 3.206808 31 C 5.830666 6.150041 6.897692 3.702223 4.402090 32 H 6.172388 6.601593 7.070785 4.386075 4.915940 33 Br 7.008129 7.060448 8.183786 4.966355 5.877873 34 H 2.579470 2.217836 3.832122 2.706548 2.966914 35 Cl 6.118814 5.909913 7.215095 4.698103 4.843063 36 C 2.572929 3.520042 2.983833 2.977762 2.646218 37 H 3.502301 4.327779 4.004660 3.181702 3.059065 38 H 2.907747 3.922314 3.284505 2.817530 2.118749 39 H 2.778563 3.760788 2.646204 4.018915 3.614757 40 H 2.112108 2.443565 2.906603 3.296075 3.573051 26 27 28 29 30 26 C 0.000000 27 O 1.439716 0.000000 28 C 3.464972 2.420018 0.000000 29 H 4.403720 3.403599 1.091271 0.000000 30 C 3.723594 2.785596 1.308969 2.071782 0.000000 31 C 4.379391 3.624413 2.607999 3.273971 1.299218 32 H 4.655689 4.208224 3.346372 3.968975 2.118309 33 Br 5.676397 4.738057 3.994973 4.577369 2.842296 34 H 3.132492 2.572760 4.143634 4.725084 4.967343 35 Cl 6.460384 5.514760 5.521736 5.372006 6.640926 36 C 1.526201 2.512256 3.567558 4.344070 3.786580 37 H 2.159309 2.765021 3.294627 4.089759 3.184583 38 H 2.199411 2.870578 3.430335 3.975278 3.957458 39 H 2.144103 3.419882 4.658086 5.419047 4.806331 40 H 1.097035 1.991980 4.065159 5.097121 3.994312 31 32 33 34 35 31 C 0.000000 32 H 1.082580 0.000000 33 Br 1.928646 2.546810 0.000000 34 H 5.974839 6.700002 6.780371 0.000000 35 Cl 7.821706 8.741758 8.394220 3.715667 0.000000 36 C 4.394678 4.389893 6.039706 4.327739 7.264912 37 H 3.575411 3.406136 5.303953 5.005636 7.776409 38 H 4.781895 4.845856 6.524404 4.304541 6.819901 39 H 5.278592 5.130968 6.887083 4.986480 8.095290 40 H 4.345893 4.527898 5.436063 3.789686 7.258931 36 37 38 39 40 36 C 0.000000 37 H 1.092270 0.000000 38 H 1.093369 1.770807 0.000000 39 H 1.092808 1.778449 1.764350 0.000000 40 H 2.127985 2.438092 3.069543 2.450802 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806286 -1.398997 0.239035 2 1 0 -1.429720 -1.817994 -0.558066 3 1 0 -0.761956 -2.125755 1.055413 4 6 0 0.592663 -1.137239 -0.286310 5 6 0 1.445564 -2.267213 -0.860187 6 1 0 1.134447 -2.573045 -1.859084 7 6 0 2.836533 -1.626778 -0.810184 8 1 0 3.648376 -2.352963 -0.806923 9 1 0 2.960694 -0.992023 -1.694579 10 6 0 2.784889 -0.783482 0.482761 11 1 0 3.228576 -1.347598 1.310440 12 8 0 1.390153 -0.596507 0.778477 13 6 0 3.449660 0.600206 0.451997 14 1 0 3.498024 0.982562 1.473556 15 35 0 5.371249 0.322844 -0.019266 16 6 0 2.849395 1.671024 -0.462917 17 1 0 2.780896 1.317182 -1.497042 18 1 0 3.541955 2.519035 -0.475407 19 6 0 1.500866 2.200050 0.012288 20 1 0 1.381837 2.260052 1.094138 21 6 0 0.288624 2.153378 -0.821057 22 1 0 0.384680 1.696314 -1.809072 23 8 0 1.034732 3.371719 -0.682477 24 6 0 -1.450113 -0.088205 0.739363 25 1 0 -0.762882 0.348793 1.472606 26 6 0 -1.152422 2.134881 -0.315985 27 8 0 -1.651221 0.785281 -0.366594 28 6 0 -2.765050 -0.381076 1.437702 29 1 0 -2.707532 -1.049140 2.298663 30 6 0 -3.932726 0.080631 1.067892 31 6 0 -5.097416 0.547053 0.730381 32 1 0 -5.536124 1.464545 1.101492 33 35 0 -6.245226 -0.363439 -0.523896 34 1 0 0.510519 -0.401347 -1.100003 35 17 0 1.389433 -3.785552 0.157316 36 6 0 -1.381150 2.877539 0.997571 37 1 0 -2.446553 2.892028 1.237902 38 1 0 -0.846146 2.433533 1.841423 39 1 0 -1.028264 3.905805 0.886343 40 1 0 -1.749505 2.640656 -1.084861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548420 0.0726052 0.0629200 Standard basis: 6-31G(d,p) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 855 primitive gaussians, 444 cartesian basis functions 110 alpha electrons 110 beta electrons nuclear repulsion energy 2763.2079061143 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 444 RedAO= T EigKep= 7.29D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "H:\4th Year MSci\Research Project Proposal\12-epoxyobtusalleneIV_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000001 -0.000017 Ang= 0.00 deg. 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) = -6412.22769877 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0063 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 0.000007208 0.000007559 0.000003168 2 1 0.000000888 -0.000000587 0.000001587 3 1 0.000002859 -0.000001636 0.000003298 4 6 -0.000000271 -0.000007803 -0.000010005 5 6 0.000010803 0.000004502 0.000009729 6 1 -0.000001493 -0.000000233 0.000000612 7 6 -0.000010186 0.000002295 0.000003753 8 1 0.000000612 -0.000001685 0.000000186 9 1 0.000003425 0.000000131 -0.000001646 10 6 -0.000001321 -0.000001369 -0.000007762 11 1 -0.000000087 -0.000004766 0.000001627 12 8 -0.000001886 0.000001666 0.000003117 13 6 0.000007142 -0.000007133 0.000006172 14 1 -0.000001920 0.000001701 0.000000919 15 35 -0.000006134 0.000001908 0.000000125 16 6 0.000006506 0.000007562 -0.000002454 17 1 -0.000001490 -0.000004861 -0.000000353 18 1 -0.000001264 -0.000000268 0.000000950 19 6 -0.000011591 0.000002184 -0.000013354 20 1 0.000002213 0.000001330 0.000000946 21 6 0.000009643 -0.000008361 -0.000006347 22 1 -0.000002392 -0.000002807 0.000000701 23 8 -0.000000858 -0.000004973 0.000007470 24 6 0.000000149 0.000010068 -0.000006242 25 1 -0.000000316 -0.000001850 0.000003158 26 6 -0.000019499 0.000016180 0.000009261 27 8 0.000010787 -0.000020002 -0.000000509 28 6 -0.000014683 0.000010112 0.000001104 29 1 0.000004692 -0.000002116 -0.000001164 30 6 0.000008834 -0.000008122 -0.000004660 31 6 0.000001273 0.000001562 -0.000000234 32 1 -0.000001250 0.000001734 -0.000000853 33 35 -0.000002496 0.000002245 0.000003231 34 1 -0.000003540 0.000008173 -0.000003896 35 17 -0.000002073 0.000000191 0.000000655 36 6 0.000004926 0.000000090 0.000000016 37 1 -0.000000888 -0.000000397 -0.000000643 38 1 0.000001002 0.000000754 -0.000000633 39 1 -0.000001790 0.000000791 -0.000001045 40 1 0.000004463 -0.000003771 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020002 RMS 0.000005657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012782 RMS 0.000002790 Search for a local minimum. Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 DE= -7.44D-08 DEPred=-6.74D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.91D-03 DXMaxT set to 3.51D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00208 0.00275 0.00398 0.00448 0.00482 Eigenvalues --- 0.00528 0.00798 0.01214 0.01594 0.01698 Eigenvalues --- 0.01970 0.01987 0.02209 0.02307 0.02577 Eigenvalues --- 0.02759 0.02985 0.03394 0.03460 0.03588 Eigenvalues --- 0.03845 0.03918 0.04091 0.04168 0.04564 Eigenvalues --- 0.04772 0.04821 0.04980 0.05196 0.05266 Eigenvalues --- 0.05452 0.05510 0.05872 0.05887 0.06536 Eigenvalues --- 0.06719 0.06967 0.07441 0.07718 0.07898 Eigenvalues --- 0.07993 0.08041 0.08200 0.08631 0.08704 Eigenvalues --- 0.08858 0.09586 0.09975 0.10623 0.10906 Eigenvalues --- 0.12015 0.12459 0.14281 0.14631 0.14650 Eigenvalues --- 0.15251 0.15486 0.15755 0.15856 0.15980 Eigenvalues --- 0.16021 0.16030 0.16393 0.17787 0.17987 Eigenvalues --- 0.18428 0.18964 0.19852 0.20062 0.21229 Eigenvalues --- 0.21664 0.21939 0.22435 0.23863 0.25370 Eigenvalues --- 0.26200 0.26716 0.27075 0.27847 0.28309 Eigenvalues --- 0.28684 0.28899 0.29195 0.29816 0.30111 Eigenvalues --- 0.30437 0.31204 0.31330 0.31543 0.31672 Eigenvalues --- 0.31780 0.32001 0.32097 0.32272 0.32568 Eigenvalues --- 0.32584 0.32651 0.32739 0.32835 0.33036 Eigenvalues --- 0.33345 0.33660 0.34026 0.34054 0.34075 Eigenvalues --- 0.34201 0.34366 0.34692 0.35231 0.36634 Eigenvalues --- 0.37628 0.40136 0.65827 0.67659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.24954766D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94068 0.07834 -0.00935 -0.01955 0.00989 Iteration 1 RMS(Cart)= 0.00019605 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06975 0.00000 0.00000 0.00000 0.00000 2.06974 R2 2.06717 0.00000 0.00000 -0.00001 -0.00001 2.06716 R3 2.86688 -0.00001 -0.00001 -0.00001 -0.00001 2.86687 R4 2.91717 0.00001 0.00000 0.00002 0.00003 2.91720 R5 2.88678 0.00000 0.00000 0.00005 0.00005 2.88683 R6 2.71368 0.00000 0.00001 -0.00003 -0.00002 2.71366 R7 2.07903 -0.00001 -0.00001 -0.00002 -0.00003 2.07899 R8 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R9 2.89532 -0.00001 0.00000 -0.00002 -0.00002 2.89530 R10 3.45557 0.00000 0.00001 0.00001 0.00001 3.45558 R11 2.05837 0.00000 0.00000 0.00000 0.00000 2.05837 R12 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R13 2.91871 0.00000 0.00000 0.00003 0.00003 2.91874 R14 2.07021 0.00000 0.00000 -0.00001 -0.00001 2.07019 R15 2.71733 0.00000 0.00000 -0.00001 -0.00001 2.71732 R16 2.90149 0.00000 0.00000 0.00002 0.00002 2.90151 R17 2.06328 0.00000 0.00000 0.00000 -0.00001 2.06327 R18 3.77545 -0.00001 0.00000 -0.00003 -0.00004 3.77541 R19 2.89322 0.00000 0.00001 -0.00003 -0.00002 2.89319 R20 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R21 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R22 2.88096 0.00001 -0.00001 0.00004 0.00003 2.88099 R23 2.05986 0.00000 0.00000 -0.00001 -0.00001 2.05985 R24 2.78128 0.00000 -0.00001 -0.00001 -0.00002 2.78127 R25 2.72067 0.00001 0.00000 0.00003 0.00004 2.72071 R26 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R27 2.71242 0.00000 0.00000 -0.00001 -0.00001 2.71242 R28 2.88581 0.00000 0.00000 0.00001 0.00001 2.88582 R29 2.07087 0.00000 0.00000 -0.00001 -0.00001 2.07086 R30 2.69016 0.00001 0.00001 0.00003 0.00003 2.69020 R31 2.86747 0.00000 -0.00001 0.00003 0.00002 2.86749 R32 2.72067 -0.00001 0.00001 -0.00005 -0.00004 2.72063 R33 2.88410 0.00000 0.00000 0.00001 0.00000 2.88410 R34 2.07310 0.00000 0.00000 0.00000 0.00000 2.07309 R35 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R36 2.47359 0.00000 0.00000 -0.00001 -0.00001 2.47359 R37 2.45517 0.00000 0.00000 0.00000 0.00000 2.45517 R38 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R39 3.64461 0.00000 0.00000 0.00003 0.00003 3.64464 R40 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R41 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R42 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 A1 1.88814 0.00000 0.00000 0.00001 0.00001 1.88815 A2 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A3 1.90003 0.00000 0.00001 -0.00002 -0.00001 1.90002 A4 1.91314 0.00000 0.00000 -0.00002 -0.00002 1.91312 A5 1.91681 0.00000 -0.00001 0.00000 -0.00001 1.91680 A6 1.92870 0.00000 0.00000 0.00002 0.00002 1.92873 A7 2.11449 0.00000 0.00001 -0.00003 -0.00002 2.11447 A8 1.89685 0.00000 -0.00001 0.00001 0.00001 1.89685 A9 1.87829 0.00000 -0.00001 -0.00001 -0.00002 1.87827 A10 1.82040 0.00000 0.00000 0.00002 0.00002 1.82043 A11 1.83238 0.00000 0.00001 -0.00002 -0.00002 1.83237 A12 1.91559 0.00000 0.00000 0.00003 0.00003 1.91562 A13 1.97409 0.00000 0.00000 0.00000 -0.00001 1.97408 A14 1.75730 0.00000 -0.00001 0.00004 0.00003 1.75733 A15 1.96927 0.00000 0.00001 -0.00003 -0.00002 1.96925 A16 1.98922 0.00000 -0.00001 0.00001 0.00001 1.98922 A17 1.84231 0.00000 0.00001 -0.00002 -0.00001 1.84230 A18 1.93562 0.00000 0.00001 0.00000 0.00001 1.93562 A19 1.98022 0.00000 -0.00001 0.00000 -0.00001 1.98021 A20 1.89515 0.00000 0.00001 0.00003 0.00004 1.89519 A21 1.79793 0.00000 0.00000 0.00005 0.00005 1.79798 A22 1.87988 0.00000 0.00000 -0.00002 -0.00002 1.87986 A23 1.96755 0.00000 0.00000 -0.00003 -0.00002 1.96752 A24 1.94248 0.00000 0.00001 -0.00004 -0.00003 1.94244 A25 1.91534 0.00000 0.00000 0.00002 0.00002 1.91536 A26 1.84999 0.00000 0.00000 0.00000 0.00000 1.84999 A27 2.04969 0.00000 0.00001 -0.00004 -0.00003 2.04966 A28 1.88012 0.00000 0.00000 0.00000 -0.00001 1.88012 A29 1.87952 0.00000 0.00000 -0.00003 -0.00003 1.87949 A30 1.88272 0.00000 0.00000 0.00005 0.00005 1.88277 A31 1.91475 0.00000 -0.00001 0.00003 0.00002 1.91477 A32 1.89233 0.00000 0.00000 -0.00002 -0.00003 1.89230 A33 1.87135 -0.00001 0.00000 -0.00002 -0.00003 1.87132 A34 2.06295 0.00001 0.00001 0.00001 0.00002 2.06297 A35 1.79949 0.00000 0.00000 0.00002 0.00002 1.79951 A36 1.90875 0.00000 0.00000 -0.00002 -0.00001 1.90873 A37 1.91053 0.00000 0.00000 0.00004 0.00003 1.91056 A38 1.94210 0.00000 0.00001 0.00003 0.00004 1.94214 A39 1.87602 0.00000 -0.00001 0.00002 0.00001 1.87603 A40 1.98585 0.00000 0.00000 0.00001 0.00001 1.98586 A41 1.85358 0.00000 0.00000 -0.00002 -0.00002 1.85356 A42 1.92958 0.00000 0.00000 -0.00003 -0.00003 1.92955 A43 1.86951 0.00000 -0.00001 0.00000 -0.00001 1.86950 A44 2.00982 0.00000 0.00000 0.00001 0.00001 2.00983 A45 2.14250 -0.00001 -0.00001 -0.00005 -0.00005 2.14245 A46 2.00245 0.00000 0.00001 -0.00004 -0.00003 2.00241 A47 2.06436 0.00000 0.00001 0.00004 0.00004 2.06440 A48 1.98100 0.00000 -0.00001 0.00003 0.00002 1.98102 A49 2.04066 0.00000 0.00002 -0.00003 -0.00001 2.04065 A50 2.20229 0.00000 -0.00001 0.00002 0.00002 2.20231 A51 1.97860 0.00000 -0.00002 0.00002 0.00000 1.97860 A52 1.95723 0.00000 0.00000 -0.00004 -0.00004 1.95719 A53 2.05880 0.00000 0.00000 0.00006 0.00005 2.05885 A54 1.86912 0.00000 0.00001 -0.00001 -0.00001 1.86912 A55 1.90512 0.00001 0.00002 0.00001 0.00003 1.90515 A56 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A57 1.94307 0.00000 0.00000 -0.00005 -0.00005 1.94301 A58 1.88859 0.00000 0.00000 0.00001 0.00001 1.88860 A59 1.93216 0.00000 -0.00002 0.00004 0.00002 1.93218 A60 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A61 2.00444 -0.00001 0.00000 -0.00006 -0.00006 2.00438 A62 1.85064 0.00000 0.00000 -0.00001 -0.00001 1.85064 A63 2.02026 0.00000 -0.00001 0.00002 0.00001 2.02026 A64 1.79156 0.00000 0.00000 0.00005 0.00006 1.79162 A65 1.87266 0.00000 0.00000 0.00001 0.00002 1.87268 A66 2.09316 0.00000 0.00000 0.00005 0.00005 2.09320 A67 2.02147 0.00000 0.00000 -0.00003 -0.00004 2.02144 A68 2.18332 0.00000 0.00000 -0.00001 -0.00001 2.18330 A69 2.07813 0.00001 0.00000 0.00005 0.00005 2.07818 A70 2.18767 0.00000 0.00000 0.00002 0.00001 2.18768 A71 2.13291 0.00000 0.00000 -0.00001 0.00000 2.13291 A72 1.96261 0.00000 0.00000 -0.00001 -0.00001 1.96260 A73 1.91985 0.00000 0.00000 0.00002 0.00002 1.91987 A74 1.97504 0.00000 0.00000 -0.00002 -0.00002 1.97502 A75 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A76 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A77 1.90169 0.00000 0.00000 -0.00001 -0.00001 1.90168 A78 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A79 3.15230 0.00000 -0.00003 0.00016 0.00012 3.15242 A80 3.16321 -0.00001 -0.00005 -0.00022 -0.00027 3.16294 D1 -1.03093 0.00000 -0.00004 -0.00007 -0.00010 -1.03103 D2 -3.13584 0.00000 -0.00004 -0.00008 -0.00012 -3.13596 D3 1.07392 0.00000 -0.00003 -0.00013 -0.00016 1.07376 D4 1.04105 0.00000 -0.00004 -0.00006 -0.00010 1.04095 D5 -1.06386 0.00000 -0.00004 -0.00008 -0.00012 -1.06399 D6 -3.13729 0.00000 -0.00004 -0.00012 -0.00016 -3.13745 D7 -3.12718 0.00000 -0.00005 -0.00006 -0.00011 -3.12730 D8 1.05109 0.00000 -0.00005 -0.00008 -0.00013 1.05096 D9 -1.02234 0.00000 -0.00005 -0.00012 -0.00017 -1.02251 D10 -3.05943 0.00000 -0.00001 0.00007 0.00006 -3.05937 D11 -0.95384 0.00000 0.00001 0.00000 0.00001 -0.95383 D12 1.17250 0.00000 -0.00001 0.00006 0.00005 1.17256 D13 1.15947 0.00000 -0.00001 0.00007 0.00006 1.15953 D14 -3.01813 0.00000 0.00001 0.00000 0.00001 -3.01812 D15 -0.89179 0.00000 -0.00001 0.00006 0.00005 -0.89173 D16 -0.95330 0.00000 0.00000 0.00008 0.00007 -0.95323 D17 1.15228 0.00000 0.00001 0.00001 0.00003 1.15231 D18 -3.00456 0.00000 0.00000 0.00007 0.00007 -3.00449 D19 1.31746 0.00000 0.00000 0.00009 0.00009 1.31755 D20 -2.83625 0.00000 -0.00002 0.00013 0.00011 -2.83614 D21 -0.77233 0.00000 -0.00001 0.00014 0.00013 -0.77220 D22 -2.82409 0.00000 0.00000 0.00011 0.00010 -2.82399 D23 -0.69462 0.00000 -0.00002 0.00015 0.00013 -0.69449 D24 1.36931 0.00000 -0.00002 0.00016 0.00014 1.36945 D25 -0.80953 0.00000 0.00000 0.00014 0.00014 -0.80939 D26 1.31995 0.00000 -0.00002 0.00018 0.00017 1.32011 D27 -2.89931 0.00000 -0.00001 0.00019 0.00018 -2.89913 D28 2.78326 0.00000 0.00001 -0.00003 -0.00003 2.78324 D29 0.50523 0.00000 0.00000 -0.00002 -0.00002 0.50521 D30 -1.45010 0.00000 -0.00001 -0.00002 -0.00002 -1.45012 D31 2.75332 0.00000 0.00003 -0.00021 -0.00018 2.75314 D32 -1.44038 0.00000 0.00002 -0.00021 -0.00018 -1.44057 D33 0.62081 0.00000 0.00003 -0.00021 -0.00018 0.62063 D34 -1.41106 0.00000 0.00001 -0.00018 -0.00016 -1.41123 D35 0.67842 0.00000 0.00001 -0.00018 -0.00017 0.67825 D36 2.73961 0.00000 0.00002 -0.00018 -0.00016 2.73945 D37 0.66498 0.00000 0.00002 -0.00019 -0.00017 0.66481 D38 2.75446 0.00000 0.00002 -0.00019 -0.00018 2.75429 D39 -1.46753 0.00000 0.00003 -0.00020 -0.00017 -1.46770 D40 1.68120 0.00000 -0.00004 0.00020 0.00016 1.68136 D41 -0.34445 0.00000 -0.00003 0.00020 0.00016 -0.34429 D42 -2.44877 0.00000 -0.00004 0.00015 0.00012 -2.44865 D43 -0.45981 0.00000 -0.00003 0.00018 0.00015 -0.45966 D44 -2.48547 0.00000 -0.00002 0.00017 0.00015 -2.48531 D45 1.69340 0.00000 -0.00002 0.00013 0.00010 1.69351 D46 -2.57430 0.00000 -0.00003 0.00025 0.00022 -2.57407 D47 1.68324 0.00000 -0.00002 0.00025 0.00023 1.68346 D48 -0.42108 0.00000 -0.00003 0.00020 0.00018 -0.42090 D49 -0.09763 0.00000 0.00002 -0.00012 -0.00010 -0.09772 D50 -2.14698 0.00000 0.00002 -0.00014 -0.00012 -2.14710 D51 2.11181 0.00000 0.00003 -0.00013 -0.00010 2.11171 D52 -2.95454 0.00000 0.00005 0.00022 0.00026 -2.95428 D53 -1.02254 0.00000 0.00004 0.00022 0.00026 -1.02228 D54 1.14510 0.00000 0.00004 0.00025 0.00030 1.14540 D55 -0.78325 0.00000 0.00005 0.00019 0.00024 -0.78301 D56 1.14875 0.00000 0.00005 0.00019 0.00023 1.14899 D57 -2.96679 0.00000 0.00005 0.00023 0.00027 -2.96652 D58 1.24154 0.00000 0.00004 0.00020 0.00024 1.24178 D59 -3.10964 0.00000 0.00004 0.00020 0.00023 -3.10941 D60 -0.94200 0.00000 0.00004 0.00024 0.00027 -0.94173 D61 -0.96033 0.00000 -0.00002 -0.00004 -0.00007 -0.96040 D62 -2.98296 0.00000 -0.00002 -0.00005 -0.00007 -2.98303 D63 1.23331 0.00000 -0.00001 -0.00006 -0.00007 1.23324 D64 -3.13581 0.00000 -0.00003 0.00000 -0.00003 -3.13584 D65 1.12474 0.00000 -0.00002 -0.00001 -0.00003 1.12471 D66 -0.94217 0.00000 -0.00002 -0.00002 -0.00003 -0.94220 D67 1.18778 0.00000 -0.00002 -0.00004 -0.00006 1.18772 D68 -0.83485 0.00000 -0.00002 -0.00004 -0.00006 -0.83491 D69 -2.90177 0.00000 -0.00001 -0.00005 -0.00006 -2.90183 D70 0.60097 0.00000 -0.00002 -0.00012 -0.00013 0.60084 D71 -2.14953 0.00000 -0.00002 -0.00014 -0.00016 -2.14968 D72 2.94909 0.00000 -0.00002 -0.00010 -0.00012 2.94897 D73 2.80123 0.00000 0.00000 -0.00010 -0.00010 2.80113 D74 0.05073 0.00000 0.00000 -0.00012 -0.00013 0.05061 D75 -1.13384 0.00000 -0.00001 -0.00008 -0.00009 -1.13393 D76 -1.46967 0.00000 -0.00001 -0.00014 -0.00015 -1.46982 D77 2.06302 0.00000 -0.00001 -0.00016 -0.00017 2.06284 D78 0.87844 0.00000 -0.00001 -0.00012 -0.00014 0.87831 D79 0.02226 0.00000 -0.00005 0.00008 0.00003 0.02229 D80 2.70170 0.00000 -0.00002 -0.00004 -0.00006 2.70164 D81 -2.71674 0.00000 -0.00005 0.00006 0.00002 -2.71672 D82 -0.03729 0.00000 -0.00002 -0.00006 -0.00008 -0.03737 D83 -1.75822 0.00000 0.00002 0.00008 0.00010 -1.75812 D84 0.54225 0.00000 0.00002 0.00004 0.00006 0.54231 D85 2.60683 0.00000 0.00002 0.00002 0.00004 2.60687 D86 0.93976 0.00000 0.00005 -0.00003 0.00002 0.93978 D87 -3.04296 0.00000 0.00005 -0.00007 -0.00002 -3.04298 D88 -0.97837 0.00000 0.00005 -0.00009 -0.00004 -0.97842 D89 -2.99618 0.00000 0.00003 0.00001 0.00004 -2.99615 D90 -0.69572 0.00000 0.00002 -0.00002 -0.00001 -0.69572 D91 1.36887 0.00000 0.00002 -0.00005 -0.00002 1.36884 D92 -2.22651 0.00000 -0.00003 0.00001 -0.00002 -2.22652 D93 -0.16680 0.00000 -0.00001 -0.00003 -0.00004 -0.16684 D94 1.93476 0.00000 -0.00003 -0.00002 -0.00005 1.93471 D95 1.02663 0.00000 0.00000 0.00018 0.00018 1.02681 D96 -2.08979 0.00000 -0.00005 0.00002 -0.00002 -2.08981 D97 -1.01256 0.00000 0.00000 0.00018 0.00018 -1.01238 D98 2.15420 0.00000 -0.00005 0.00003 -0.00002 2.15418 D99 3.13690 0.00001 0.00001 0.00022 0.00023 3.13713 D100 0.02048 0.00000 -0.00004 0.00007 0.00003 0.02050 D101 1.53183 0.00000 0.00000 -0.00001 0.00000 1.53183 D102 -0.76021 0.00000 0.00001 0.00007 0.00008 -0.76013 D103 -2.79392 0.00000 0.00001 0.00001 0.00002 -2.79390 D104 3.05255 0.00000 0.00000 0.00004 0.00004 3.05259 D105 -1.11555 0.00000 0.00000 0.00005 0.00005 -1.11550 D106 0.97092 0.00000 0.00000 0.00004 0.00004 0.97096 D107 -0.98722 0.00000 -0.00001 -0.00001 -0.00001 -0.98723 D108 1.12787 0.00000 -0.00001 0.00000 -0.00001 1.12787 D109 -3.06884 0.00000 -0.00001 -0.00001 -0.00001 -3.06885 D110 1.00039 0.00000 0.00000 0.00008 0.00008 1.00047 D111 3.11548 0.00000 0.00000 0.00009 0.00008 3.11556 D112 -1.08123 0.00000 0.00000 0.00008 0.00008 -1.08116 D113 -1.59072 0.00000 0.00005 -0.00006 -0.00001 -1.59073 D114 1.56085 0.00000 0.00000 0.00001 0.00001 1.56086 D115 1.56555 0.00000 0.00003 -0.00006 -0.00003 1.56552 D116 -1.56607 0.00000 -0.00002 0.00001 -0.00001 -1.56608 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.164567D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5171 -DE/DX = 0.0 ! ! R4 R(1,24) 1.5437 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5276 -DE/DX = 0.0 ! ! R6 R(4,12) 1.436 -DE/DX = 0.0 ! ! R7 R(4,34) 1.1002 -DE/DX = 0.0 ! ! R8 R(5,6) 1.09 -DE/DX = 0.0 ! ! R9 R(5,7) 1.5321 -DE/DX = 0.0 ! ! R10 R(5,35) 1.8286 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0957 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5445 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0955 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4379 -DE/DX = 0.0 ! ! R16 R(10,13) 1.5354 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0918 -DE/DX = 0.0 ! ! R18 R(13,15) 1.9979 -DE/DX = 0.0 ! ! R19 R(13,16) 1.531 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0951 -DE/DX = 0.0 ! ! R21 R(16,18) 1.095 -DE/DX = 0.0 ! ! R22 R(16,19) 1.5245 -DE/DX = 0.0 ! ! R23 R(19,20) 1.09 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4718 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4397 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0928 -DE/DX = 0.0 ! ! R27 R(21,23) 1.4354 -DE/DX = 0.0 ! ! R28 R(21,26) 1.5271 -DE/DX = 0.0 ! ! R29 R(24,25) 1.0959 -DE/DX = 0.0 ! ! R30 R(24,27) 1.4236 -DE/DX = 0.0 ! ! R31 R(24,28) 1.5174 -DE/DX = 0.0 ! ! R32 R(26,27) 1.4397 -DE/DX = 0.0 ! ! R33 R(26,36) 1.5262 -DE/DX = 0.0 ! ! R34 R(26,40) 1.097 -DE/DX = 0.0 ! ! R35 R(28,29) 1.0913 -DE/DX = 0.0 ! ! R36 R(28,30) 1.309 -DE/DX = 0.0 ! ! R37 R(30,31) 1.2992 -DE/DX = 0.0 ! ! R38 R(31,32) 1.0826 -DE/DX = 0.0 ! ! R39 R(31,33) 1.9286 -DE/DX = 0.0 ! ! R40 R(36,37) 1.0923 -DE/DX = 0.0 ! ! R41 R(36,38) 1.0934 -DE/DX = 0.0 ! ! R42 R(36,39) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8082 -DE/DX = 0.0 ! ! A3 A(2,1,24) 108.8634 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6148 -DE/DX = 0.0 ! ! A5 A(3,1,24) 109.8253 -DE/DX = 0.0 ! ! A6 A(4,1,24) 110.5066 -DE/DX = 0.0 ! ! A7 A(1,4,5) 121.1516 -DE/DX = 0.0 ! ! A8 A(1,4,12) 108.6814 -DE/DX = 0.0 ! ! A9 A(1,4,34) 107.6182 -DE/DX = 0.0 ! ! A10 A(5,4,12) 104.3014 -DE/DX = 0.0 ! ! A11 A(5,4,34) 104.9879 -DE/DX = 0.0 ! ! A12 A(12,4,34) 109.7552 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.107 -DE/DX = 0.0 ! ! A14 A(4,5,7) 100.6858 -DE/DX = 0.0 ! ! A15 A(4,5,35) 112.831 -DE/DX = 0.0 ! ! A16 A(6,5,7) 113.9737 -DE/DX = 0.0 ! ! A17 A(6,5,35) 105.5567 -DE/DX = 0.0 ! ! A18 A(7,5,35) 110.9028 -DE/DX = 0.0 ! ! A19 A(5,7,8) 113.458 -DE/DX = 0.0 ! ! A20 A(5,7,9) 108.5841 -DE/DX = 0.0 ! ! A21 A(5,7,10) 103.014 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.7095 -DE/DX = 0.0 ! ! A23 A(8,7,10) 112.7322 -DE/DX = 0.0 ! ! A24 A(9,7,10) 111.2957 -DE/DX = 0.0 ! ! A25 A(7,10,11) 109.741 -DE/DX = 0.0 ! ! A26 A(7,10,12) 105.9967 -DE/DX = 0.0 ! ! A27 A(7,10,13) 117.4384 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7231 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6884 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.8719 -DE/DX = 0.0 ! ! A31 A(4,12,10) 109.7069 -DE/DX = 0.0 ! ! A32 A(10,13,14) 108.4226 -DE/DX = 0.0 ! ! A33 A(10,13,15) 107.2202 -DE/DX = 0.0 ! ! A34 A(10,13,16) 118.1984 -DE/DX = 0.0 ! ! A35 A(14,13,15) 103.1034 -DE/DX = 0.0 ! ! A36 A(14,13,16) 109.363 -DE/DX = 0.0 ! ! A37 A(15,13,16) 109.4653 -DE/DX = 0.0 ! ! A38 A(13,16,17) 111.2743 -DE/DX = 0.0 ! ! A39 A(13,16,18) 107.4882 -DE/DX = 0.0 ! ! A40 A(13,16,19) 113.7806 -DE/DX = 0.0 ! ! A41 A(17,16,18) 106.2021 -DE/DX = 0.0 ! ! A42 A(17,16,19) 110.5566 -DE/DX = 0.0 ! ! A43 A(18,16,19) 107.1149 -DE/DX = 0.0 ! ! A44 A(16,19,20) 115.1543 -DE/DX = 0.0 ! ! A45 A(16,19,21) 122.7561 -DE/DX = 0.0 ! ! A46 A(16,19,23) 114.7317 -DE/DX = 0.0 ! ! A47 A(20,19,21) 118.2791 -DE/DX = 0.0 ! ! A48 A(20,19,23) 113.5029 -DE/DX = 0.0 ! ! A49 A(19,21,22) 116.9213 -DE/DX = 0.0 ! ! A50 A(19,21,26) 126.1818 -DE/DX = 0.0 ! ! A51 A(22,21,23) 113.3657 -DE/DX = 0.0 ! ! A52 A(22,21,26) 112.1411 -DE/DX = 0.0 ! ! A53 A(23,21,26) 117.9605 -DE/DX = 0.0 ! ! A54 A(1,24,25) 107.0928 -DE/DX = 0.0 ! ! A55 A(1,24,27) 109.1555 -DE/DX = 0.0 ! ! A56 A(1,24,28) 110.2852 -DE/DX = 0.0 ! ! A57 A(25,24,27) 111.3294 -DE/DX = 0.0 ! ! A58 A(25,24,28) 108.2083 -DE/DX = 0.0 ! ! A59 A(27,24,28) 110.7044 -DE/DX = 0.0 ! ! A60 A(21,26,27) 109.0662 -DE/DX = 0.0 ! ! A61 A(21,26,36) 114.8462 -DE/DX = 0.0 ! ! A62 A(21,26,40) 106.0341 -DE/DX = 0.0 ! ! A63 A(27,26,36) 115.7522 -DE/DX = 0.0 ! ! A64 A(27,26,40) 102.649 -DE/DX = 0.0 ! ! A65 A(36,26,40) 107.2957 -DE/DX = 0.0 ! ! A66 A(24,27,26) 119.9291 -DE/DX = 0.0 ! ! A67 A(24,28,29) 115.8219 -DE/DX = 0.0 ! ! A68 A(24,28,30) 125.0948 -DE/DX = 0.0 ! ! A69 A(29,28,30) 119.068 -DE/DX = 0.0 ! ! A70 A(30,31,32) 125.3441 -DE/DX = 0.0 ! ! A71 A(30,31,33) 122.2069 -DE/DX = 0.0 ! ! A72 A(32,31,33) 112.449 -DE/DX = 0.0 ! ! A73 A(26,36,37) 109.9993 -DE/DX = 0.0 ! ! A74 A(26,36,38) 113.1612 -DE/DX = 0.0 ! ! A75 A(26,36,39) 108.7761 -DE/DX = 0.0 ! ! A76 A(37,36,38) 108.2311 -DE/DX = 0.0 ! ! A77 A(37,36,39) 108.9587 -DE/DX = 0.0 ! ! A78 A(38,36,39) 107.617 -DE/DX = 0.0 ! ! A79 L(28,30,31,40,-1) 180.6134 -DE/DX = 0.0 ! ! A80 L(28,30,31,40,-2) 181.2387 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.0678 -DE/DX = 0.0 ! ! D2 D(2,1,4,12) -179.6704 -DE/DX = 0.0 ! ! D3 D(2,1,4,34) 61.5308 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 59.6477 -DE/DX = 0.0 ! ! D5 D(3,1,4,12) -60.9549 -DE/DX = 0.0 ! ! D6 D(3,1,4,34) -179.7536 -DE/DX = 0.0 ! ! D7 D(24,1,4,5) -179.1745 -DE/DX = 0.0 ! ! D8 D(24,1,4,12) 60.2229 -DE/DX = 0.0 ! ! D9 D(24,1,4,34) -58.5758 -DE/DX = 0.0 ! ! D10 D(2,1,24,25) -175.2922 -DE/DX = 0.0 ! ! D11 D(2,1,24,27) -54.651 -DE/DX = 0.0 ! ! D12 D(2,1,24,28) 67.1795 -DE/DX = 0.0 ! ! D13 D(3,1,24,25) 66.4326 -DE/DX = 0.0 ! ! D14 D(3,1,24,27) -172.9263 -DE/DX = 0.0 ! ! D15 D(3,1,24,28) -51.0957 -DE/DX = 0.0 ! ! D16 D(4,1,24,25) -54.6202 -DE/DX = 0.0 ! ! D17 D(4,1,24,27) 66.0209 -DE/DX = 0.0 ! ! D18 D(4,1,24,28) -172.1485 -DE/DX = 0.0 ! ! D19 D(1,4,5,6) 75.4849 -DE/DX = 0.0 ! ! D20 D(1,4,5,7) -162.5052 -DE/DX = 0.0 ! ! D21 D(1,4,5,35) -44.251 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -161.8085 -DE/DX = 0.0 ! ! D23 D(12,4,5,7) -39.7986 -DE/DX = 0.0 ! ! D24 D(12,4,5,35) 78.4556 -DE/DX = 0.0 ! ! D25 D(34,4,5,6) -46.3826 -DE/DX = 0.0 ! ! D26 D(34,4,5,7) 75.6273 -DE/DX = 0.0 ! ! D27 D(34,4,5,35) -166.1185 -DE/DX = 0.0 ! ! D28 D(1,4,12,10) 159.4692 -DE/DX = 0.0 ! ! D29 D(5,4,12,10) 28.9477 -DE/DX = 0.0 ! ! D30 D(34,4,12,10) -83.0845 -DE/DX = 0.0 ! ! D31 D(4,5,7,8) 157.7534 -DE/DX = 0.0 ! ! D32 D(4,5,7,9) -82.5279 -DE/DX = 0.0 ! ! D33 D(4,5,7,10) 35.5695 -DE/DX = 0.0 ! ! D34 D(6,5,7,8) -80.8479 -DE/DX = 0.0 ! ! D35 D(6,5,7,9) 38.8708 -DE/DX = 0.0 ! ! D36 D(6,5,7,10) 156.9683 -DE/DX = 0.0 ! ! D37 D(35,5,7,8) 38.1004 -DE/DX = 0.0 ! ! D38 D(35,5,7,9) 157.8191 -DE/DX = 0.0 ! ! D39 D(35,5,7,10) -84.0835 -DE/DX = 0.0 ! ! D40 D(5,7,10,11) 96.3257 -DE/DX = 0.0 ! ! D41 D(5,7,10,12) -19.7356 -DE/DX = 0.0 ! ! D42 D(5,7,10,13) -140.3039 -DE/DX = 0.0 ! ! D43 D(8,7,10,11) -26.3454 -DE/DX = 0.0 ! ! D44 D(8,7,10,12) -142.4067 -DE/DX = 0.0 ! ! D45 D(8,7,10,13) 97.025 -DE/DX = 0.0 ! ! D46 D(9,7,10,11) -147.4963 -DE/DX = 0.0 ! ! D47 D(9,7,10,12) 96.4424 -DE/DX = 0.0 ! ! D48 D(9,7,10,13) -24.1259 -DE/DX = 0.0 ! ! D49 D(7,10,12,4) -5.5935 -DE/DX = 0.0 ! ! D50 D(11,10,12,4) -123.013 -DE/DX = 0.0 ! ! D51 D(13,10,12,4) 120.9977 -DE/DX = 0.0 ! ! D52 D(7,10,13,14) -169.2829 -DE/DX = 0.0 ! ! D53 D(7,10,13,15) -58.587 -DE/DX = 0.0 ! ! D54 D(7,10,13,16) 65.6095 -DE/DX = 0.0 ! ! D55 D(11,10,13,14) -44.8772 -DE/DX = 0.0 ! ! D56 D(11,10,13,15) 65.8187 -DE/DX = 0.0 ! ! D57 D(11,10,13,16) -169.9848 -DE/DX = 0.0 ! ! D58 D(12,10,13,14) 71.1348 -DE/DX = 0.0 ! ! D59 D(12,10,13,15) -178.1693 -DE/DX = 0.0 ! ! D60 D(12,10,13,16) -53.9728 -DE/DX = 0.0 ! ! D61 D(10,13,16,17) -55.0227 -DE/DX = 0.0 ! ! D62 D(10,13,16,18) -170.9112 -DE/DX = 0.0 ! ! D63 D(10,13,16,19) 70.6635 -DE/DX = 0.0 ! ! D64 D(14,13,16,17) -179.6685 -DE/DX = 0.0 ! ! D65 D(14,13,16,18) 64.443 -DE/DX = 0.0 ! ! D66 D(14,13,16,19) -53.9823 -DE/DX = 0.0 ! ! D67 D(15,13,16,17) 68.0549 -DE/DX = 0.0 ! ! D68 D(15,13,16,18) -47.8336 -DE/DX = 0.0 ! ! D69 D(15,13,16,19) -166.2589 -DE/DX = 0.0 ! ! D70 D(13,16,19,20) 34.4332 -DE/DX = 0.0 ! ! D71 D(13,16,19,21) -123.1587 -DE/DX = 0.0 ! ! D72 D(13,16,19,23) 168.9704 -DE/DX = 0.0 ! ! D73 D(17,16,19,20) 160.4986 -DE/DX = 0.0 ! ! D74 D(17,16,19,21) 2.9067 -DE/DX = 0.0 ! ! D75 D(17,16,19,23) -64.9642 -DE/DX = 0.0 ! ! D76 D(18,16,19,20) -84.206 -DE/DX = 0.0 ! ! D77 D(18,16,19,21) 118.2021 -DE/DX = 0.0 ! ! D78 D(18,16,19,23) 50.3312 -DE/DX = 0.0 ! ! D79 D(16,19,21,22) 1.2751 -DE/DX = 0.0 ! ! D80 D(16,19,21,26) 154.7959 -DE/DX = 0.0 ! ! D81 D(20,19,21,22) -155.6575 -DE/DX = 0.0 ! ! D82 D(20,19,21,26) -2.1368 -DE/DX = 0.0 ! ! D83 D(19,21,26,27) -100.7386 -DE/DX = 0.0 ! ! D84 D(19,21,26,36) 31.0685 -DE/DX = 0.0 ! ! D85 D(19,21,26,40) 149.3605 -DE/DX = 0.0 ! ! D86 D(22,21,26,27) 53.8443 -DE/DX = 0.0 ! ! D87 D(22,21,26,36) -174.3486 -DE/DX = 0.0 ! ! D88 D(22,21,26,40) -56.0566 -DE/DX = 0.0 ! ! D89 D(23,21,26,27) -171.6687 -DE/DX = 0.0 ! ! D90 D(23,21,26,36) -39.8616 -DE/DX = 0.0 ! ! D91 D(23,21,26,40) 78.4304 -DE/DX = 0.0 ! ! D92 D(1,24,27,26) -127.5695 -DE/DX = 0.0 ! ! D93 D(25,24,27,26) -9.5569 -DE/DX = 0.0 ! ! D94 D(28,24,27,26) 110.8536 -DE/DX = 0.0 ! ! D95 D(1,24,28,29) 58.8217 -DE/DX = 0.0 ! ! D96 D(1,24,28,30) -119.7361 -DE/DX = 0.0 ! ! D97 D(25,24,28,29) -58.0155 -DE/DX = 0.0 ! ! D98 D(25,24,28,30) 123.4267 -DE/DX = 0.0 ! ! D99 D(27,24,28,29) 179.731 -DE/DX = 0.0 ! ! D100 D(27,24,28,30) 1.1732 -DE/DX = 0.0 ! ! D101 D(21,26,27,24) 87.7673 -DE/DX = 0.0 ! ! D102 D(36,26,27,24) -43.5569 -DE/DX = 0.0 ! ! D103 D(40,26,27,24) -160.08 -DE/DX = 0.0 ! ! D104 D(21,26,36,37) 174.898 -DE/DX = 0.0 ! ! D105 D(21,26,36,38) -63.9163 -DE/DX = 0.0 ! ! D106 D(21,26,36,39) 55.6297 -DE/DX = 0.0 ! ! D107 D(27,26,36,37) -56.5633 -DE/DX = 0.0 ! ! D108 D(27,26,36,38) 64.6224 -DE/DX = 0.0 ! ! D109 D(27,26,36,39) -175.8316 -DE/DX = 0.0 ! ! D110 D(40,26,36,37) 57.3182 -DE/DX = 0.0 ! ! D111 D(40,26,36,38) 178.5039 -DE/DX = 0.0 ! ! D112 D(40,26,36,39) -61.9501 -DE/DX = 0.0 ! ! D113 D(24,28,31,32) -91.1416 -DE/DX = 0.0 ! ! D114 D(24,28,31,33) 89.4298 -DE/DX = 0.0 ! ! D115 D(29,28,31,32) 89.6994 -DE/DX = 0.0 ! ! D116 D(29,28,31,33) -89.7291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002799 1.033733 -0.341124 2 1 0 -1.653950 1.442011 0.439203 3 1 0 -1.074667 1.681934 -1.219353 4 6 0 0.431693 1.000816 0.151535 5 6 0 1.145846 2.277750 0.590895 6 1 0 0.824278 2.632413 1.570145 7 6 0 2.606271 1.816819 0.544465 8 1 0 3.316777 2.636583 0.446423 9 1 0 2.835026 1.287096 1.475889 10 6 0 2.630136 0.858286 -0.666388 11 1 0 2.974895 1.395400 -1.556774 12 8 0 1.264059 0.469696 -0.891168 13 6 0 3.469211 -0.421278 -0.539388 14 1 0 3.539653 -0.886893 -1.524456 15 35 0 5.350446 0.139495 -0.167888 16 6 0 3.037230 -1.470640 0.488363 17 1 0 2.950858 -1.034581 1.489214 18 1 0 3.833941 -2.219301 0.549000 19 6 0 1.756532 -2.207740 0.113244 20 1 0 1.617678 -2.381738 -0.953812 21 6 0 0.570962 -2.238441 0.984826 22 1 0 0.633100 -1.683837 1.924432 23 8 0 1.464744 -3.359996 0.925621 24 6 0 -1.484334 -0.388528 -0.699333 25 1 0 -0.765922 -0.800621 -1.416943 26 6 0 -0.873192 -2.449248 0.535346 27 8 0 -1.541181 -1.174830 0.486019 28 6 0 -2.844165 -0.330175 -1.370127 29 1 0 -2.896535 0.257619 -2.288075 30 6 0 -3.931948 -0.900035 -0.916931 31 6 0 -5.017016 -1.477150 -0.495584 32 1 0 -5.342785 -2.473079 -0.767577 33 35 0 -6.239528 -0.607756 0.716560 34 1 0 0.467192 0.338557 1.029336 35 17 0 0.866483 3.676508 -0.553329 36 6 0 -1.038443 -3.332717 -0.698130 37 1 0 -2.098970 -3.504129 -0.895496 38 1 0 -0.588032 -2.904152 -1.597529 39 1 0 -0.552447 -4.293342 -0.510416 40 1 0 -1.379118 -2.953590 1.367911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095262 0.000000 3 H 1.093900 1.773116 0.000000 4 C 1.517090 2.151119 2.147645 0.000000 5 C 2.651964 2.925804 2.926205 1.527617 0.000000 6 H 3.089812 2.972827 3.505810 2.197427 1.090010 7 C 3.797746 4.277972 4.083938 2.355641 1.532140 8 H 4.674194 5.112258 4.792802 3.329625 2.205124 9 H 4.253778 4.609732 4.765074 2.758963 2.148939 10 C 3.651684 4.462787 3.835327 2.349993 2.408061 11 H 4.175004 5.041062 4.073685 3.088996 2.955748 12 O 2.399860 3.351128 2.654593 1.436019 2.340843 13 C 4.706935 5.538616 5.052988 3.424360 3.736351 14 H 5.071780 6.021069 5.289982 4.003974 4.496664 15 Br 6.418208 7.150292 6.690798 5.003803 4.777714 16 C 4.825118 5.522058 5.455521 3.606989 4.199794 17 H 4.822806 5.332944 5.560633 3.504058 3.877703 18 H 5.896490 6.598046 6.514686 4.701321 5.239377 19 C 4.281063 5.005828 4.992100 3.471526 4.552000 20 H 4.348301 5.221599 4.881870 3.751003 4.931488 21 C 3.865487 4.335166 4.789138 3.347619 4.569645 22 H 3.897960 4.148184 4.912053 3.223521 4.211342 23 O 5.195985 5.746488 6.039088 4.547866 5.656670 24 C 1.543702 2.162385 2.173720 2.515037 3.961260 25 H 2.139708 3.043562 2.509470 2.671999 4.142782 26 C 3.593905 3.969977 4.492908 3.708500 5.140439 27 O 2.419043 2.619688 3.359617 2.955934 4.376234 28 C 2.511916 2.798380 2.683735 3.849446 5.154326 29 H 2.824749 3.222552 2.547556 4.192987 5.358194 30 C 3.556815 3.537450 3.862911 4.878137 6.177043 31 C 4.737334 4.550334 5.103506 6.020590 7.297985 32 H 5.595987 5.512871 5.973698 6.801273 8.155867 33 Br 5.588964 5.030507 5.972121 6.885633 7.930050 34 H 2.126570 2.462744 3.039506 1.100174 2.100779 35 Cl 3.243995 3.511507 2.861814 2.800929 1.828611 36 C 4.381165 4.946757 5.041796 4.654325 6.157114 37 H 4.701182 5.142350 5.296161 5.272102 6.794727 38 H 4.154217 4.916664 4.627311 4.398618 5.886225 39 H 5.348757 5.916871 6.039804 5.425387 6.875779 40 H 4.354441 4.501037 5.317396 4.516185 5.860556 6 7 8 9 10 6 H 0.000000 7 C 2.211947 0.000000 8 H 2.734103 1.089241 0.000000 9 H 2.421130 1.095666 1.764369 0.000000 10 C 3.377978 1.544513 2.207298 2.194358 0.000000 11 H 3.991613 2.174554 2.381221 3.037817 1.095507 12 O 3.305876 2.382712 3.270811 2.956187 1.437949 13 C 4.557503 2.632201 3.216453 2.716997 1.535403 14 H 5.416211 3.530113 4.043380 3.771577 2.146893 15 Br 5.451752 3.294141 3.278511 3.216571 2.857490 16 C 4.785651 3.316060 4.116938 2.936188 2.631173 17 H 4.239781 3.023536 3.833895 2.324603 2.886595 18 H 5.799995 4.218703 4.884423 3.761884 3.521059 19 C 5.139916 4.135829 5.100278 3.903053 3.282000 20 H 5.669352 4.566183 5.480067 4.565712 3.406676 21 C 4.912432 4.558677 5.620964 4.218595 4.068959 22 H 4.334984 4.248800 5.296476 3.725065 4.142812 23 O 6.060906 5.314863 6.294332 4.876057 4.656880 24 C 4.427901 4.810783 5.789190 5.118220 4.299360 25 H 4.820493 4.697850 5.652869 5.068912 3.853377 26 C 5.456693 5.505095 6.590100 5.347501 4.965607 27 O 4.611489 5.114170 6.174803 5.117823 4.781369 28 C 5.556942 6.162994 7.075218 6.555042 5.645853 29 H 5.862589 6.382418 7.193204 6.933833 5.790920 30 C 6.425374 7.229473 8.179879 7.503404 6.798192 31 C 7.434814 8.369375 9.341428 8.554667 7.997648 32 H 8.340483 9.127550 10.127707 9.276241 8.641511 33 Br 7.818226 9.173676 10.095627 9.301321 9.095756 34 H 2.383645 2.644999 3.706865 2.589552 2.797129 35 Cl 2.366656 2.773168 2.843394 3.701646 3.326504 36 C 6.648126 6.430062 7.477331 6.408806 5.569918 37 H 7.230623 7.247431 8.296951 7.274862 6.437981 38 H 6.533171 6.089275 7.079902 6.223325 5.037814 39 H 7.361399 6.958759 7.994391 6.823611 6.057428 40 H 6.008268 6.270421 7.358709 5.979472 5.894310 11 12 13 14 15 11 H 0.000000 12 O 2.055948 0.000000 13 C 2.140033 2.404222 0.000000 14 H 2.351352 2.723916 1.091842 0.000000 15 Br 3.024821 4.163020 1.997880 2.484496 0.000000 16 C 3.521456 2.968526 1.531025 2.155140 2.893816 17 H 3.896592 3.282432 2.181755 3.074199 3.143639 18 H 4.270633 3.988619 2.133190 2.482164 2.894415 19 C 4.154032 2.901730 2.559422 2.757938 4.301717 20 H 4.058617 2.873960 2.728246 2.500837 4.572511 21 C 5.044148 3.366563 3.745018 4.115374 5.461392 22 H 5.204277 3.600475 3.963331 4.580175 5.473180 23 O 5.572847 4.243529 3.847102 4.052698 5.342366 24 C 4.878763 2.885656 4.956235 5.115628 6.875716 25 H 4.340020 2.451727 4.341700 4.307781 6.312996 26 C 5.828041 3.888832 4.911637 5.114386 6.777153 27 O 5.583371 3.531357 5.169461 5.471727 7.046246 28 C 6.072389 4.212682 6.368449 6.409905 8.295639 29 H 6.025200 4.393957 6.636379 6.581606 8.515976 30 C 7.306361 5.373576 7.426231 7.496272 9.370408 31 C 8.558523 6.587761 8.551774 8.638494 10.497867 32 H 9.207158 7.233642 9.050593 9.054643 11.024081 33 Br 9.699808 7.749162 9.791414 10.036556 11.647667 34 H 3.754126 2.083394 3.471364 4.178948 5.031814 35 Cl 3.264316 3.248976 4.854507 5.377133 5.724068 36 C 6.260930 4.449395 5.368484 5.255838 7.290769 37 H 7.084262 5.205887 6.374592 6.248166 8.324615 38 H 5.584107 3.913059 4.872940 4.594829 6.824455 39 H 6.774865 5.111868 5.582781 5.420097 7.389961 40 H 6.813584 4.879416 5.792813 6.068882 7.563920 16 17 18 19 20 16 C 0.000000 17 H 1.095131 0.000000 18 H 1.094951 1.751399 0.000000 19 C 1.524539 2.167028 2.122650 0.000000 20 H 2.219256 3.092019 2.682658 1.090030 0.000000 21 C 2.630299 2.714331 3.292012 1.471793 2.207819 22 H 2.808485 2.446007 3.524758 2.194761 3.121018 23 O 2.496712 2.816687 2.656335 1.439718 2.124299 24 C 4.798555 4.987791 5.761433 3.804343 3.695961 25 H 4.306168 4.723870 5.199647 3.268674 2.897580 26 C 4.031288 4.187423 4.712766 2.674312 2.902858 27 O 4.587958 4.604833 5.476022 3.475741 3.675341 28 C 6.272595 6.500332 7.200621 5.185754 4.928516 29 H 6.775327 7.080233 7.712550 5.787517 5.396719 30 C 7.132313 7.292507 8.012393 5.927070 5.744141 31 C 8.114128 8.223279 8.943231 6.839984 6.711737 32 H 8.532698 8.714752 9.274162 7.158670 6.963553 33 Br 9.319597 9.232680 10.202937 8.176852 8.226350 34 H 3.189192 2.874995 4.255392 2.997540 3.557598 35 Cl 5.682464 5.541747 6.691898 5.988396 6.117763 36 C 4.635322 5.097100 5.151228 3.120222 2.832792 37 H 5.694796 6.106249 6.239934 4.190832 3.882864 38 H 4.421360 5.054406 4.962908 2.984747 2.356362 39 H 4.674504 5.185672 4.966327 3.173337 2.925794 40 H 4.740978 4.737721 5.327830 3.458725 3.833823 21 22 23 24 25 21 C 0.000000 22 H 1.092844 0.000000 23 O 1.435353 2.121029 0.000000 24 C 3.237717 3.611855 4.490786 0.000000 25 H 3.102109 3.728555 4.124789 1.095856 0.000000 26 C 1.527106 2.187312 2.539237 2.478809 2.557520 27 O 2.416863 2.656242 3.742164 1.423574 2.088617 28 C 4.566221 4.977740 5.746040 1.517402 2.131338 29 H 5.381982 5.828618 6.514272 2.221692 2.533427 30 C 5.067959 5.433908 6.210531 2.509941 3.206808 31 C 5.830666 6.150041 6.897692 3.702223 4.402090 32 H 6.172388 6.601593 7.070785 4.386075 4.915940 33 Br 7.008129 7.060448 8.183786 4.966355 5.877873 34 H 2.579470 2.217836 3.832122 2.706548 2.966914 35 Cl 6.118814 5.909913 7.215095 4.698103 4.843063 36 C 2.572929 3.520042 2.983833 2.977762 2.646218 37 H 3.502301 4.327779 4.004660 3.181702 3.059065 38 H 2.907747 3.922314 3.284505 2.817530 2.118749 39 H 2.778563 3.760788 2.646204 4.018915 3.614757 40 H 2.112108 2.443565 2.906603 3.296075 3.573051 26 27 28 29 30 26 C 0.000000 27 O 1.439716 0.000000 28 C 3.464972 2.420018 0.000000 29 H 4.403720 3.403599 1.091271 0.000000 30 C 3.723594 2.785596 1.308969 2.071782 0.000000 31 C 4.379391 3.624413 2.607999 3.273971 1.299218 32 H 4.655689 4.208224 3.346372 3.968975 2.118309 33 Br 5.676397 4.738057 3.994973 4.577369 2.842296 34 H 3.132492 2.572760 4.143634 4.725084 4.967343 35 Cl 6.460384 5.514760 5.521736 5.372006 6.640926 36 C 1.526201 2.512256 3.567558 4.344070 3.786580 37 H 2.159309 2.765021 3.294627 4.089759 3.184583 38 H 2.199411 2.870578 3.430335 3.975278 3.957458 39 H 2.144103 3.419882 4.658086 5.419047 4.806331 40 H 1.097035 1.991980 4.065159 5.097121 3.994312 31 32 33 34 35 31 C 0.000000 32 H 1.082580 0.000000 33 Br 1.928646 2.546810 0.000000 34 H 5.974839 6.700002 6.780371 0.000000 35 Cl 7.821706 8.741758 8.394220 3.715667 0.000000 36 C 4.394678 4.389893 6.039706 4.327739 7.264912 37 H 3.575411 3.406136 5.303953 5.005636 7.776409 38 H 4.781895 4.845856 6.524404 4.304541 6.819901 39 H 5.278592 5.130968 6.887083 4.986480 8.095290 40 H 4.345893 4.527898 5.436063 3.789686 7.258931 36 37 38 39 40 36 C 0.000000 37 H 1.092270 0.000000 38 H 1.093369 1.770807 0.000000 39 H 1.092808 1.778449 1.764350 0.000000 40 H 2.127985 2.438092 3.069543 2.450802 0.000000 Stoichiometry C15H19Br2ClO3 Framework group C1[X(C15H19Br2ClO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806286 -1.398997 0.239035 2 1 0 -1.429720 -1.817994 -0.558066 3 1 0 -0.761956 -2.125755 1.055413 4 6 0 0.592663 -1.137239 -0.286310 5 6 0 1.445564 -2.267213 -0.860187 6 1 0 1.134447 -2.573045 -1.859084 7 6 0 2.836533 -1.626778 -0.810184 8 1 0 3.648376 -2.352963 -0.806923 9 1 0 2.960694 -0.992023 -1.694579 10 6 0 2.784889 -0.783482 0.482761 11 1 0 3.228576 -1.347598 1.310440 12 8 0 1.390153 -0.596507 0.778477 13 6 0 3.449660 0.600206 0.451997 14 1 0 3.498024 0.982562 1.473556 15 35 0 5.371249 0.322844 -0.019266 16 6 0 2.849395 1.671024 -0.462917 17 1 0 2.780896 1.317182 -1.497042 18 1 0 3.541955 2.519035 -0.475407 19 6 0 1.500866 2.200050 0.012288 20 1 0 1.381837 2.260052 1.094138 21 6 0 0.288624 2.153378 -0.821057 22 1 0 0.384680 1.696314 -1.809072 23 8 0 1.034732 3.371719 -0.682477 24 6 0 -1.450113 -0.088205 0.739363 25 1 0 -0.762882 0.348793 1.472606 26 6 0 -1.152422 2.134881 -0.315985 27 8 0 -1.651221 0.785281 -0.366594 28 6 0 -2.765050 -0.381076 1.437702 29 1 0 -2.707532 -1.049140 2.298663 30 6 0 -3.932726 0.080631 1.067892 31 6 0 -5.097416 0.547053 0.730381 32 1 0 -5.536124 1.464545 1.101492 33 35 0 -6.245226 -0.363439 -0.523896 34 1 0 0.510519 -0.401347 -1.100003 35 17 0 1.389433 -3.785552 0.157316 36 6 0 -1.381150 2.877539 0.997571 37 1 0 -2.446553 2.892028 1.237902 38 1 0 -0.846146 2.433533 1.841423 39 1 0 -1.028264 3.905805 0.886343 40 1 0 -1.749505 2.640656 -1.084861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548420 0.0726052 0.0629200 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.90861-482.90564-101.54137 -61.87046 -61.86812 Alpha occ. eigenvalues -- -56.39097 -56.38924 -56.38712 -56.38706 -56.38528 Alpha occ. eigenvalues -- -56.38521 -19.17251 -19.16839 -19.16141 -10.26801 Alpha occ. eigenvalues -- -10.26492 -10.26423 -10.26144 -10.26124 -10.25653 Alpha occ. eigenvalues -- -10.25475 -10.24952 -10.24642 -10.21715 -10.21594 Alpha occ. eigenvalues -- -10.21420 -10.21417 -10.20232 -10.18907 -9.45766 Alpha occ. eigenvalues -- -8.58107 -8.58007 -7.22147 -7.21189 -7.21182 Alpha occ. eigenvalues -- -6.53451 -6.53434 -6.52217 -6.52205 -6.52121 Alpha occ. eigenvalues -- -6.52089 -2.65016 -2.64998 -2.64675 -2.64664 Alpha occ. eigenvalues -- -2.64629 -2.64604 -2.63680 -2.63680 -2.63557 Alpha occ. eigenvalues -- -2.63557 -1.08129 -1.06293 -1.04139 -0.86921 Alpha occ. eigenvalues -- -0.84879 -0.83350 -0.81309 -0.77902 -0.77709 Alpha occ. eigenvalues -- -0.76892 -0.75655 -0.72907 -0.69488 -0.68677 Alpha occ. eigenvalues -- -0.66530 -0.63222 -0.62221 -0.60117 -0.58765 Alpha occ. eigenvalues -- -0.57026 -0.53398 -0.53180 -0.52517 -0.51089 Alpha occ. eigenvalues -- -0.50468 -0.49825 -0.47866 -0.47696 -0.46069 Alpha occ. eigenvalues -- -0.44965 -0.44709 -0.44035 -0.42630 -0.42130 Alpha occ. eigenvalues -- -0.41852 -0.41105 -0.39746 -0.39580 -0.39075 Alpha occ. eigenvalues -- -0.38593 -0.38117 -0.38044 -0.37514 -0.36148 Alpha occ. eigenvalues -- -0.35721 -0.34859 -0.32929 -0.32206 -0.31016 Alpha occ. eigenvalues -- -0.30573 -0.30334 -0.29367 -0.28642 -0.28316 Alpha occ. eigenvalues -- -0.28190 -0.27216 -0.26903 -0.26196 -0.24670 Alpha virt. eigenvalues -- -0.03553 -0.01873 0.00323 0.01116 0.05339 Alpha virt. eigenvalues -- 0.05808 0.07222 0.08130 0.08625 0.09169 Alpha virt. eigenvalues -- 0.10321 0.10789 0.11710 0.11962 0.12229 Alpha virt. eigenvalues -- 0.13359 0.14134 0.14465 0.14849 0.15533 Alpha virt. eigenvalues -- 0.16241 0.16570 0.16769 0.17435 0.18204 Alpha virt. eigenvalues -- 0.18890 0.19597 0.19954 0.20426 0.20943 Alpha virt. eigenvalues -- 0.21296 0.22296 0.23401 0.23645 0.24607 Alpha virt. eigenvalues -- 0.25284 0.25462 0.26698 0.27637 0.28529 Alpha virt. eigenvalues -- 0.30065 0.31332 0.31512 0.32878 0.35964 Alpha virt. eigenvalues -- 0.37271 0.39250 0.41754 0.42412 0.43271 Alpha virt. eigenvalues -- 0.43859 0.44766 0.44972 0.45194 0.46391 Alpha virt. eigenvalues -- 0.46608 0.47041 0.47282 0.47688 0.47972 Alpha virt. eigenvalues -- 0.48887 0.49087 0.49945 0.50281 0.50736 Alpha virt. eigenvalues -- 0.51080 0.51344 0.52006 0.53005 0.53806 Alpha virt. eigenvalues -- 0.54370 0.55175 0.56042 0.56957 0.57194 Alpha virt. eigenvalues -- 0.57721 0.58310 0.59772 0.60464 0.61398 Alpha virt. eigenvalues -- 0.62416 0.62587 0.64111 0.64871 0.65327 Alpha virt. eigenvalues -- 0.66736 0.67304 0.68103 0.69079 0.70243 Alpha virt. eigenvalues -- 0.70762 0.73509 0.73953 0.74596 0.75812 Alpha virt. eigenvalues -- 0.76897 0.77348 0.78575 0.79230 0.79998 Alpha virt. eigenvalues -- 0.80822 0.81072 0.82143 0.82790 0.83195 Alpha virt. eigenvalues -- 0.84021 0.84325 0.84923 0.85222 0.85311 Alpha virt. eigenvalues -- 0.86122 0.86336 0.87652 0.88292 0.88796 Alpha virt. eigenvalues -- 0.89381 0.90094 0.90504 0.91179 0.91885 Alpha virt. eigenvalues -- 0.92031 0.92849 0.93911 0.95247 0.95807 Alpha virt. eigenvalues -- 0.96439 0.97501 0.97785 0.98193 0.99385 Alpha virt. eigenvalues -- 0.99950 1.02027 1.03662 1.05181 1.06082 Alpha virt. eigenvalues -- 1.07461 1.08571 1.09693 1.11369 1.12346 Alpha virt. eigenvalues -- 1.14810 1.15393 1.18518 1.20237 1.21500 Alpha virt. eigenvalues -- 1.22205 1.23465 1.25884 1.27445 1.31243 Alpha virt. eigenvalues -- 1.31574 1.34648 1.36474 1.38109 1.41331 Alpha virt. eigenvalues -- 1.42336 1.43792 1.46711 1.47170 1.48740 Alpha virt. eigenvalues -- 1.50244 1.51111 1.52078 1.53055 1.54573 Alpha virt. eigenvalues -- 1.55301 1.56517 1.58384 1.59562 1.60003 Alpha virt. eigenvalues -- 1.61924 1.63598 1.64268 1.65085 1.67346 Alpha virt. eigenvalues -- 1.69651 1.70630 1.71393 1.72417 1.75117 Alpha virt. eigenvalues -- 1.76112 1.77220 1.77658 1.78157 1.78903 Alpha virt. eigenvalues -- 1.80352 1.81911 1.83105 1.83991 1.84718 Alpha virt. eigenvalues -- 1.85871 1.86866 1.87545 1.88336 1.89221 Alpha virt. eigenvalues -- 1.90345 1.90612 1.91085 1.92568 1.94831 Alpha virt. eigenvalues -- 1.95825 1.97409 1.98756 1.99242 2.01202 Alpha virt. eigenvalues -- 2.01928 2.02696 2.03558 2.04109 2.05212 Alpha virt. eigenvalues -- 2.06894 2.07099 2.08403 2.09877 2.10487 Alpha virt. eigenvalues -- 2.11649 2.12935 2.13248 2.14237 2.16433 Alpha virt. eigenvalues -- 2.16471 2.17318 2.20145 2.20406 2.20823 Alpha virt. eigenvalues -- 2.23022 2.23710 2.24508 2.25265 2.26917 Alpha virt. eigenvalues -- 2.27809 2.28360 2.31301 2.32642 2.33671 Alpha virt. eigenvalues -- 2.35509 2.36442 2.37178 2.38517 2.39840 Alpha virt. eigenvalues -- 2.40343 2.42301 2.45877 2.46593 2.47512 Alpha virt. eigenvalues -- 2.48713 2.49688 2.51107 2.51517 2.53579 Alpha virt. eigenvalues -- 2.55612 2.56450 2.57522 2.58258 2.59681 Alpha virt. eigenvalues -- 2.61822 2.62530 2.63764 2.66106 2.66419 Alpha virt. eigenvalues -- 2.68179 2.69465 2.70766 2.71787 2.72368 Alpha virt. eigenvalues -- 2.74412 2.74729 2.76164 2.76844 2.78196 Alpha virt. eigenvalues -- 2.79357 2.80043 2.82554 2.83172 2.83681 Alpha virt. eigenvalues -- 2.85053 2.85497 2.86610 2.88114 2.88706 Alpha virt. eigenvalues -- 2.89489 2.91766 2.92556 2.96692 2.98157 Alpha virt. eigenvalues -- 2.99219 3.00545 3.03597 3.05171 3.08952 Alpha virt. eigenvalues -- 3.11291 3.21213 3.24901 3.26835 3.27997 Alpha virt. eigenvalues -- 3.30136 3.32513 3.34131 3.35249 3.37776 Alpha virt. eigenvalues -- 3.39085 3.39452 3.40946 3.42749 3.44070 Alpha virt. eigenvalues -- 3.44440 3.46834 3.47621 3.49925 3.50431 Alpha virt. eigenvalues -- 3.54949 3.93829 4.14019 4.16034 4.17699 Alpha virt. eigenvalues -- 4.24011 4.25533 4.30313 4.31344 4.38945 Alpha virt. eigenvalues -- 4.46698 4.47525 4.55207 4.60204 4.64985 Alpha virt. eigenvalues -- 4.68087 4.71477 4.75562 4.79074 4.80722 Alpha virt. eigenvalues -- 8.59954 8.64868 72.58347 73.53911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031051 0.361271 0.363803 0.367051 -0.029297 -0.000595 2 H 0.361271 0.598960 -0.026667 -0.029781 -0.002690 0.001237 3 H 0.363803 -0.026667 0.588264 -0.028944 -0.009097 0.000131 4 C 0.367051 -0.029781 -0.028944 4.830589 0.300205 -0.032500 5 C -0.029297 -0.002690 -0.009097 0.300205 5.253846 0.377638 6 H -0.000595 0.001237 0.000131 -0.032500 0.377638 0.574817 7 C 0.004690 0.000016 0.000044 -0.055789 0.324532 -0.035696 8 H -0.000112 -0.000001 0.000002 0.004614 -0.027358 0.000405 9 H -0.000004 -0.000010 -0.000011 0.000046 -0.031529 -0.004582 10 C 0.004522 -0.000111 0.000146 -0.048832 -0.066362 0.005914 11 H -0.000125 -0.000002 -0.000091 0.004553 -0.000668 -0.000152 12 O -0.047346 0.003078 0.000556 0.216853 -0.052839 0.003180 13 C -0.000162 0.000006 0.000007 -0.001306 0.005034 -0.000031 14 H 0.000010 0.000000 0.000001 -0.000242 -0.000121 0.000003 15 Br 0.000004 0.000000 0.000000 -0.000013 0.000638 -0.000006 16 C 0.000017 0.000000 -0.000001 0.001288 -0.000414 -0.000011 17 H 0.000007 0.000000 0.000000 0.000123 -0.000398 0.000024 18 H -0.000001 0.000000 0.000000 0.000007 0.000002 0.000000 19 C -0.000784 -0.000009 -0.000002 -0.000720 0.000312 -0.000010 20 H -0.000011 0.000000 0.000001 -0.000001 0.000003 0.000000 21 C 0.000485 -0.000023 -0.000016 -0.002285 0.000004 0.000000 22 H 0.000348 0.000025 0.000000 -0.003342 0.000043 0.000000 23 O -0.000001 0.000000 0.000000 0.000064 0.000000 0.000000 24 C 0.356770 -0.032070 -0.036681 -0.019087 0.004577 -0.000088 25 H -0.048553 0.006466 -0.000213 -0.012789 0.000376 -0.000006 26 C 0.002730 0.000023 -0.000164 0.000543 0.000010 0.000001 27 O -0.050807 -0.000129 0.003077 -0.002061 0.000056 0.000006 28 C -0.061634 -0.003864 0.001246 0.004603 -0.000106 0.000000 29 H 0.000848 0.000088 0.001375 -0.000045 0.000001 0.000000 30 C -0.001980 0.000627 0.000864 0.000007 -0.000002 0.000000 31 C 0.000075 -0.000102 0.000014 0.000000 0.000000 0.000000 32 H -0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 33 Br 0.000017 0.000013 -0.000001 0.000000 0.000000 0.000000 34 H -0.050256 0.000739 0.006812 0.354393 -0.055175 -0.000187 35 Cl -0.010185 0.000427 0.008939 -0.056174 0.230863 -0.046042 36 C 0.000329 0.000003 0.000013 -0.000187 0.000000 0.000000 37 H 0.000056 0.000002 -0.000001 -0.000001 0.000000 0.000000 38 H -0.000110 -0.000005 0.000012 0.000047 -0.000001 0.000000 39 H -0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 40 H -0.000334 -0.000018 0.000005 0.000009 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004690 -0.000112 -0.000004 0.004522 -0.000125 -0.047346 2 H 0.000016 -0.000001 -0.000010 -0.000111 -0.000002 0.003078 3 H 0.000044 0.000002 -0.000011 0.000146 -0.000091 0.000556 4 C -0.055789 0.004614 0.000046 -0.048832 0.004553 0.216853 5 C 0.324532 -0.027358 -0.031529 -0.066362 -0.000668 -0.052839 6 H -0.035696 0.000405 -0.004582 0.005914 -0.000152 0.003180 7 C 5.091942 0.380177 0.369904 0.342256 -0.042774 -0.049496 8 H 0.380177 0.544180 -0.027246 -0.021818 -0.005013 0.002479 9 H 0.369904 -0.027246 0.594346 -0.035570 0.005232 0.000673 10 C 0.342256 -0.021818 -0.035570 4.777010 0.388898 0.223623 11 H -0.042774 -0.005013 0.005232 0.388898 0.621219 -0.039853 12 O -0.049496 0.002479 0.000673 0.223623 -0.039853 8.352726 13 C -0.037771 0.000928 -0.009984 0.326770 -0.058025 -0.046975 14 H 0.005245 -0.000108 0.000170 -0.039388 -0.008076 0.000620 15 Br -0.003901 0.002063 0.001355 -0.044205 0.005378 0.002775 16 C -0.009631 0.000168 0.002299 -0.029133 0.005098 -0.001233 17 H 0.002512 -0.000035 0.004414 -0.007490 -0.000056 -0.000391 18 H 0.000052 -0.000001 -0.000199 0.004749 -0.000122 0.000069 19 C 0.000242 -0.000010 -0.000006 -0.004265 0.000144 0.008224 20 H 0.000076 0.000000 0.000000 -0.000874 -0.000042 0.001151 21 C -0.000028 0.000000 -0.000054 0.000711 -0.000009 -0.000624 22 H -0.000004 0.000000 0.000021 0.000044 0.000000 0.000085 23 O 0.000003 0.000000 0.000003 -0.000027 0.000001 0.000107 24 C -0.000112 0.000002 0.000000 0.000082 0.000028 -0.005865 25 H 0.000059 0.000000 -0.000002 -0.000265 -0.000009 0.012836 26 C 0.000003 0.000000 0.000002 -0.000052 0.000000 -0.000147 27 O 0.000005 0.000000 -0.000001 -0.000021 0.000000 -0.000135 28 C 0.000004 0.000000 0.000000 -0.000005 0.000000 -0.000017 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000011 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.005643 -0.000116 0.000313 0.001322 -0.000640 -0.046985 35 Cl -0.062565 -0.002766 0.004765 0.000219 0.002872 0.002569 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000130 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 13 14 15 16 17 18 1 C -0.000162 0.000010 0.000004 0.000017 0.000007 -0.000001 2 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000007 0.000001 0.000000 -0.000001 0.000000 0.000000 4 C -0.001306 -0.000242 -0.000013 0.001288 0.000123 0.000007 5 C 0.005034 -0.000121 0.000638 -0.000414 -0.000398 0.000002 6 H -0.000031 0.000003 -0.000006 -0.000011 0.000024 0.000000 7 C -0.037771 0.005245 -0.003901 -0.009631 0.002512 0.000052 8 H 0.000928 -0.000108 0.002063 0.000168 -0.000035 -0.000001 9 H -0.009984 0.000170 0.001355 0.002299 0.004414 -0.000199 10 C 0.326770 -0.039388 -0.044205 -0.029133 -0.007490 0.004749 11 H -0.058025 -0.008076 0.005378 0.005098 -0.000056 -0.000122 12 O -0.046975 0.000620 0.002775 -0.001233 -0.000391 0.000069 13 C 5.129600 0.383312 0.230719 0.292470 -0.033464 -0.033821 14 H 0.383312 0.595830 -0.040890 -0.050098 0.005539 -0.004049 15 Br 0.230719 -0.040890 35.039041 -0.043033 0.000595 -0.002245 16 C 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0.000047 4.753345 25 H -0.000136 0.000392 0.001733 0.000096 -0.000109 0.372786 26 C -0.026997 -0.001282 0.331700 -0.051161 -0.022777 -0.021127 27 O 0.000469 0.000023 -0.045680 0.003798 0.001227 0.215478 28 C 0.000045 0.000007 -0.000255 -0.000014 0.000001 0.324678 29 H 0.000000 0.000000 0.000009 0.000000 0.000000 -0.040980 30 C -0.000005 -0.000001 0.000095 0.000004 0.000000 -0.028439 31 C 0.000000 0.000000 0.000005 0.000000 0.000000 0.000539 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000040 33 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000131 34 H -0.001319 -0.000100 0.001602 0.005736 -0.000282 -0.014294 35 Cl -0.000005 0.000000 -0.000003 -0.000001 0.000000 0.000075 36 C -0.008592 0.001060 -0.047056 0.006067 -0.000074 -0.011007 37 H 0.000015 -0.000177 0.005386 -0.000117 0.000119 -0.000778 38 H 0.003407 0.002933 -0.008852 -0.000153 -0.000666 0.000631 39 H 0.000166 -0.000731 -0.003823 0.000139 0.008902 0.000310 40 H 0.006086 0.000082 -0.054175 -0.007388 0.000775 0.004996 25 26 27 28 29 30 1 C -0.048553 0.002730 -0.050807 -0.061634 0.000848 -0.001980 2 H 0.006466 0.000023 -0.000129 -0.003864 0.000088 0.000627 3 H -0.000213 -0.000164 0.003077 0.001246 0.001375 0.000864 4 C -0.012789 0.000543 -0.002061 0.004603 -0.000045 0.000007 5 C 0.000376 0.000010 0.000056 -0.000106 0.000001 -0.000002 6 H -0.000006 0.000001 0.000006 0.000000 0.000000 0.000000 7 C 0.000059 0.000003 0.000005 0.000004 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000002 0.000002 -0.000001 0.000000 0.000000 0.000000 10 C -0.000265 -0.000052 -0.000021 -0.000005 0.000000 0.000000 11 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.012836 -0.000147 -0.000135 -0.000017 0.000011 -0.000008 13 C 0.000053 0.000163 -0.000002 0.000000 0.000000 0.000000 14 H 0.000023 0.000015 0.000000 0.000000 0.000000 0.000000 15 Br -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000109 0.000880 0.000024 -0.000001 0.000000 0.000000 17 H 0.000000 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0.000019 -0.001499 0.000058 -0.052332 34 H 0.001109 -0.002990 0.011359 0.000247 -0.000014 0.000030 35 Cl -0.000019 0.000000 -0.000006 -0.000028 -0.000003 -0.000001 36 C 0.001558 0.341394 -0.035313 0.000575 -0.000117 -0.000374 37 H 0.000229 -0.026431 0.000930 0.000401 0.000102 0.002399 38 H 0.002291 -0.026786 -0.002811 0.000147 0.000023 -0.000124 39 H -0.000390 -0.022706 0.002713 0.000047 0.000001 0.000021 40 H -0.000086 0.393574 -0.041849 0.000256 0.000006 -0.000286 31 32 33 34 35 36 1 C 0.000075 -0.000004 0.000017 -0.050256 -0.010185 0.000329 2 H -0.000102 0.000001 0.000013 0.000739 0.000427 0.000003 3 H 0.000014 0.000000 -0.000001 0.006812 0.008939 0.000013 4 C 0.000000 0.000000 0.000000 0.354393 -0.056174 -0.000187 5 C 0.000000 0.000000 0.000000 -0.055175 0.230863 0.000000 6 H 0.000000 0.000000 0.000000 -0.000187 -0.046042 0.000000 7 C 0.000000 0.000000 0.000000 -0.005643 -0.062565 0.000000 8 H 0.000000 0.000000 0.000000 -0.000116 -0.002766 0.000000 9 H 0.000000 0.000000 0.000000 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0.000191 0.000000 -0.000005 -0.002990 0.000000 0.341394 27 O -0.001530 0.000011 0.000019 0.011359 -0.000006 -0.035313 28 C -0.244900 0.003002 -0.001499 0.000247 -0.000028 0.000575 29 H 0.002321 -0.000007 0.000058 -0.000014 -0.000003 -0.000117 30 C 0.501721 -0.016585 -0.052332 0.000030 -0.000001 -0.000374 31 C 5.453542 0.362374 0.260107 0.000000 0.000000 -0.000213 32 H 0.362374 0.545559 -0.049734 0.000000 0.000000 0.000004 33 Br 0.260107 -0.049734 34.939592 0.000000 0.000000 0.000004 34 H 0.000000 0.000000 0.000000 0.684229 0.005828 0.000253 35 Cl 0.000000 0.000000 0.000000 0.005828 17.004336 0.000000 36 C -0.000213 0.000004 0.000004 0.000253 0.000000 5.037550 37 H 0.000941 0.000229 -0.000003 -0.000003 0.000000 0.375568 38 H -0.000002 0.000000 0.000000 0.000006 0.000000 0.375322 39 H 0.000000 -0.000002 0.000000 -0.000004 0.000000 0.366325 40 H 0.000090 0.000004 -0.000006 0.000135 0.000000 -0.051731 37 38 39 40 1 C 0.000056 -0.000110 -0.000002 -0.000334 2 H 0.000002 -0.000005 0.000000 -0.000018 3 H -0.000001 0.000012 0.000000 0.000005 4 C -0.000001 0.000047 0.000001 0.000009 5 C 0.000000 -0.000001 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 -0.000130 0.000000 -0.000003 13 C 0.000000 -0.000002 -0.000003 0.000000 14 H 0.000000 -0.000004 -0.000001 0.000000 15 Br 0.000000 0.000000 0.000000 0.000000 16 C -0.000001 -0.000038 0.000050 -0.000106 17 H 0.000000 -0.000001 -0.000002 -0.000012 18 H 0.000000 0.000005 0.000004 0.000006 19 C 0.000015 0.003407 0.000166 0.006086 20 H -0.000177 0.002933 -0.000731 0.000082 21 C 0.005386 -0.008852 -0.003823 -0.054175 22 H -0.000117 -0.000153 0.000139 -0.007388 23 O 0.000119 -0.000666 0.008902 0.000775 24 C -0.000778 0.000631 0.000310 0.004996 25 H 0.000229 0.002291 -0.000390 -0.000086 26 C -0.026431 -0.026786 -0.022706 0.393574 27 O 0.000930 -0.002811 0.002713 -0.041849 28 C 0.000401 0.000147 0.000047 0.000256 29 H 0.000102 0.000023 0.000001 0.000006 30 C 0.002399 -0.000124 0.000021 -0.000286 31 C 0.000941 -0.000002 0.000000 0.000090 32 H 0.000229 0.000000 -0.000002 0.000004 33 Br -0.000003 0.000000 0.000000 -0.000006 34 H -0.000003 0.000006 -0.000004 0.000135 35 Cl 0.000000 0.000000 0.000000 0.000000 36 C 0.375568 0.375322 0.366325 -0.051731 37 H 0.582807 -0.031910 -0.024360 -0.006008 38 H -0.031910 0.601984 -0.028422 0.005627 39 H -0.024360 -0.028422 0.567734 -0.001459 40 H -0.006008 0.005627 -0.001459 0.638439 Mulliken charges: 1 1 C -0.191782 2 H 0.122502 3 H 0.126575 4 C 0.209105 5 C -0.222084 6 H 0.156550 7 C -0.218352 8 H 0.149565 9 H 0.125654 10 C 0.222146 11 H 0.122231 12 O -0.539574 13 C -0.124787 14 H 0.150364 15 Br -0.152284 16 C -0.192523 17 H 0.111305 18 H 0.146630 19 C 0.144993 20 H 0.101670 21 C 0.116409 22 H 0.098320 23 O -0.483456 24 C 0.180388 25 H 0.120785 26 C 0.160780 27 O -0.525072 28 C -0.289687 29 H 0.127396 30 C 0.378204 31 C -0.334917 32 H 0.155174 33 Br -0.096355 34 H 0.101740 35 Cl -0.083125 36 C -0.351544 37 H 0.120609 38 H 0.107581 39 H 0.135491 40 H 0.113371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057296 4 C 0.310845 5 C -0.065534 7 C 0.056868 10 C 0.344377 12 O -0.539574 13 C 0.025577 15 Br -0.152284 16 C 0.065413 19 C 0.246662 21 C 0.214729 23 O -0.483456 24 C 0.301173 26 C 0.274152 27 O -0.525072 28 C -0.162291 30 C 0.378204 31 C -0.179742 33 Br -0.096355 35 Cl -0.083125 36 C 0.012137 Electronic spatial extent (au): = 14324.2904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7938 Y= 0.7001 Z= 0.6407 Tot= 1.2372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.6688 YY= -165.2881 ZZ= -149.4732 XY= -5.2730 XZ= -5.4044 YZ= 6.3130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5254 YY= -2.1447 ZZ= 13.6702 XY= -5.2730 XZ= -5.4044 YZ= 6.3130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.9163 YYY= 3.8641 ZZZ= -20.8012 XYY= -35.4723 XXY= 16.6002 XXZ= 6.8898 XZZ= -5.3411 YZZ= -6.2655 YYZ= 2.4598 XYZ= 2.9894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12103.5650 YYYY= -3418.2716 ZZZZ= -615.4389 XXXY= -45.1489 XXXZ= 56.4980 YYYX= 81.4236 YYYZ= 33.3170 ZZZX= 112.4151 ZZZY= -5.5184 XXYY= -2367.4697 XXZZ= -1962.8261 YYZZ= -612.7693 XXYZ= 65.5056 YYXZ= 41.1654 ZZXY= 39.1745 N-N= 2.763207906114D+03 E-N=-2.076779305882D+04 KE= 6.371987283056D+03 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d,p)|C15H19Br2Cl1O3|F D915|04-Jun-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-1.0027985926,1.033732954,- 0.3411238796|H,-1.6539501471,1.4420109353,0.4392030978|H,-1.0746670099 ,1.6819336464,-1.2193533733|C,0.4316929162,1.0008159478,0.1515351973|C ,1.1458463854,2.2777502273,0.590895325|H,0.8242780484,2.6324133284,1.5 701449985|C,2.6062705642,1.8168186177,0.544465467|H,3.3167770934,2.636 582681,0.4464228625|H,2.8350262817,1.2870958483,1.4758885802|C,2.63013 61952,0.8582859279,-0.6663884589|H,2.9748951247,1.3953998754,-1.556773 8016|O,1.2640585887,0.4696957174,-0.891168343|C,3.4692110785,-0.421278 4506,-0.5393875792|H,3.5396532952,-0.8868932357,-1.5244559541|Br,5.350 4463749,0.139494904,-0.1678883611|C,3.037230125,-1.4706398629,0.488362 9199|H,2.9508582008,-1.0345809382,1.4892142487|H,3.8339406022,-2.21930 10905,0.5490004358|C,1.7565317826,-2.2077398364,0.1132444499|H,1.61767 78032,-2.3817379608,-0.9538124425|C,0.5709616549,-2.2384412564,0.98482 58058|H,0.6330999915,-1.6838368567,1.9244324293|O,1.4647444705,-3.3599 958261,0.9256209074|C,-1.484334132,-0.3885277911,-0.6993333336|H,-0.76 59220904,-0.8006205883,-1.4169430506|C,-0.8731924145,-2.449247649,0.53 53458661|O,-1.541181262,-1.1748300461,0.4860186508|C,-2.8441647085,-0. 3301750468,-1.3701270776|H,-2.8965348541,0.2576192304,-2.2880746085|C, -3.931948332,-0.9000352188,-0.9169307384|C,-5.0170160283,-1.4771502243 ,-0.4955838097|H,-5.3427853652,-2.4730787575,-0.7675770421|Br,-6.23952 81113,-0.6077561555,0.7165602428|H,0.4671915137,0.3385566763,1.0293361 612|Cl,0.8664829077,3.6765080913,-0.5533294719|C,-1.0384431391,-3.3327 167426,-0.6981300256|H,-2.098970127,-3.5041285017,-0.8954964843|H,-0.5 88032055,-2.9041516046,-1.5975289842|H,-0.5524467571,-4.293342146,-0.5 104156057|H,-1.3791178723,-2.9535898225,1.3679107797||Version=EM64W-G0 9RevD.01|State=1-A|HF=-6412.2276988|RMSD=2.601e-009|RMSF=5.657e-006|Di pole=0.3385767,-0.2556832,-0.2385958|Quadrupole=-9.267118,0.322104,8.9 450139,3.3736116,3.5947753,5.9894559|PG=C01 [X(C15H19Br2Cl1O3)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 1 hours 13 minutes 55.0 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 04 17:17:28 2018.