Entering Link 1 = C:\G09W\l1.exe PID= 4160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\endo1.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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 1.467 -1.1396 -0.2433 C 0.2773 -0.7042 -1.0262 C 0.2773 0.7042 -1.0262 C 1.467 1.1396 -0.2433 H -0.1422 -1.3489 -1.8026 H -0.1422 1.3489 -1.8026 O 2.1549 0. 0.2185 O 1.9495 2.2196 0.0579 O 1.9495 -2.2196 0.0579 C -1.3035 -1.3573 0.2969 C -0.8461 -0.6986 1.4361 C -0.8461 0.6986 1.4361 C -1.3035 1.3573 0.2969 H -1.1534 -2.4443 0.1917 H -0.349 -1.2544 2.2456 H -0.349 1.2544 2.2456 H -1.1534 2.4443 0.1917 C -2.4017 -0.7615 -0.5158 H -2.3525 -1.1444 -1.5698 H -3.3763 -1.1296 -0.0882 C -2.4017 0.7615 -0.5158 H -3.3763 1.1296 -0.0882 H -2.3525 1.1444 -1.5698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4893 estimate D2E/DX2 ! ! R2 R(1,7) 1.409 estimate D2E/DX2 ! ! R3 R(1,9) 1.2206 estimate D2E/DX2 ! ! R4 R(2,3) 1.4084 estimate D2E/DX2 ! ! R5 R(2,5) 1.0929 estimate D2E/DX2 ! ! R6 R(2,10) 2.1624 estimate D2E/DX2 ! ! R7 R(2,11) 2.7065 estimate D2E/DX2 ! ! R8 R(2,14) 2.5609 estimate D2E/DX2 ! ! R9 R(2,18) 2.7278 estimate D2E/DX2 ! ! R10 R(2,19) 2.7212 estimate D2E/DX2 ! ! R11 R(3,4) 1.4893 estimate D2E/DX2 ! ! R12 R(3,6) 1.0929 estimate D2E/DX2 ! ! R13 R(3,12) 2.7065 estimate D2E/DX2 ! ! R14 R(3,13) 2.1624 estimate D2E/DX2 ! ! R15 R(3,17) 2.5609 estimate D2E/DX2 ! ! R16 R(3,21) 2.7278 estimate D2E/DX2 ! ! R17 R(3,23) 2.7212 estimate D2E/DX2 ! ! R18 R(4,7) 1.409 estimate D2E/DX2 ! ! R19 R(4,8) 1.2206 estimate D2E/DX2 ! ! R20 R(5,10) 2.3993 estimate D2E/DX2 ! ! R21 R(5,18) 2.6658 estimate D2E/DX2 ! ! R22 R(6,13) 2.3993 estimate D2E/DX2 ! ! R23 R(6,21) 2.6658 estimate D2E/DX2 ! ! R24 R(10,11) 1.3932 estimate D2E/DX2 ! ! R25 R(10,14) 1.1023 estimate D2E/DX2 ! ! R26 R(10,18) 1.4905 estimate D2E/DX2 ! ! R27 R(11,12) 1.3972 estimate D2E/DX2 ! ! R28 R(11,15) 1.1006 estimate D2E/DX2 ! ! R29 R(12,13) 1.3932 estimate D2E/DX2 ! ! R30 R(12,16) 1.1006 estimate D2E/DX2 ! ! R31 R(13,17) 1.1023 estimate D2E/DX2 ! ! R32 R(13,21) 1.4905 estimate D2E/DX2 ! ! R33 R(18,19) 1.1225 estimate D2E/DX2 ! ! R34 R(18,20) 1.1261 estimate D2E/DX2 ! ! R35 R(18,21) 1.523 estimate D2E/DX2 ! ! R36 R(21,22) 1.1261 estimate D2E/DX2 ! ! R37 R(21,23) 1.1225 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.0178 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.7631 estimate D2E/DX2 ! ! A3 A(7,1,9) 116.217 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.9993 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.5062 estimate D2E/DX2 ! ! A6 A(1,2,10) 100.0225 estimate D2E/DX2 ! ! A7 A(1,2,11) 81.6003 estimate D2E/DX2 ! ! A8 A(1,2,14) 89.8643 estimate D2E/DX2 ! ! A9 A(1,2,18) 132.8484 estimate D2E/DX2 ! ! A10 A(1,2,19) 146.0713 estimate D2E/DX2 ! ! A11 A(3,2,5) 126.1501 estimate D2E/DX2 ! ! A12 A(3,2,10) 107.5791 estimate D2E/DX2 ! ! A13 A(3,2,11) 89.8814 estimate D2E/DX2 ! ! A14 A(3,2,14) 132.8039 estimate D2E/DX2 ! ! A15 A(3,2,18) 91.2036 estimate D2E/DX2 ! ! A16 A(3,2,19) 99.3093 estimate D2E/DX2 ! ! A17 A(5,2,11) 119.2231 estimate D2E/DX2 ! ! A18 A(5,2,14) 73.8935 estimate D2E/DX2 ! ! A19 A(5,2,19) 52.5345 estimate D2E/DX2 ! ! A20 A(10,2,19) 50.7208 estimate D2E/DX2 ! ! A21 A(11,2,14) 48.4586 estimate D2E/DX2 ! ! A22 A(11,2,18) 54.7011 estimate D2E/DX2 ! ! A23 A(11,2,19) 77.3463 estimate D2E/DX2 ! ! A24 A(14,2,18) 49.3119 estimate D2E/DX2 ! ! A25 A(14,2,19) 56.3019 estimate D2E/DX2 ! ! A26 A(2,3,4) 106.9993 estimate D2E/DX2 ! ! A27 A(2,3,6) 126.1501 estimate D2E/DX2 ! ! A28 A(2,3,12) 89.8814 estimate D2E/DX2 ! ! A29 A(2,3,13) 107.5791 estimate D2E/DX2 ! ! A30 A(2,3,17) 132.8039 estimate D2E/DX2 ! ! A31 A(2,3,21) 91.2036 estimate D2E/DX2 ! ! A32 A(2,3,23) 99.3093 estimate D2E/DX2 ! ! A33 A(4,3,6) 120.5062 estimate D2E/DX2 ! ! A34 A(4,3,12) 81.6003 estimate D2E/DX2 ! ! A35 A(4,3,13) 100.0225 estimate D2E/DX2 ! ! A36 A(4,3,17) 89.8643 estimate D2E/DX2 ! ! A37 A(4,3,21) 132.8484 estimate D2E/DX2 ! ! A38 A(4,3,23) 146.0713 estimate D2E/DX2 ! ! A39 A(6,3,12) 119.2231 estimate D2E/DX2 ! ! A40 A(6,3,17) 73.8935 estimate D2E/DX2 ! ! A41 A(6,3,23) 52.5345 estimate D2E/DX2 ! ! A42 A(12,3,17) 48.4586 estimate D2E/DX2 ! ! A43 A(12,3,21) 54.7011 estimate D2E/DX2 ! ! A44 A(12,3,23) 77.3463 estimate D2E/DX2 ! ! A45 A(13,3,23) 50.7208 estimate D2E/DX2 ! ! A46 A(17,3,21) 49.3119 estimate D2E/DX2 ! ! A47 A(17,3,23) 56.3019 estimate D2E/DX2 ! ! A48 A(3,4,7) 109.0178 estimate D2E/DX2 ! ! A49 A(3,4,8) 134.7631 estimate D2E/DX2 ! ! A50 A(7,4,8) 116.217 estimate D2E/DX2 ! ! A51 A(1,7,4) 107.9629 estimate D2E/DX2 ! ! A52 A(5,10,11) 123.7088 estimate D2E/DX2 ! ! A53 A(5,10,14) 81.607 estimate D2E/DX2 ! ! A54 A(11,10,14) 119.971 estimate D2E/DX2 ! ! A55 A(11,10,18) 119.9192 estimate D2E/DX2 ! ! A56 A(14,10,18) 116.2614 estimate D2E/DX2 ! ! A57 A(2,11,12) 90.1186 estimate D2E/DX2 ! ! A58 A(2,11,15) 118.7268 estimate D2E/DX2 ! ! A59 A(10,11,12) 118.217 estimate D2E/DX2 ! ! A60 A(10,11,15) 120.7276 estimate D2E/DX2 ! ! A61 A(12,11,15) 120.3313 estimate D2E/DX2 ! ! A62 A(3,12,11) 90.1186 estimate D2E/DX2 ! ! A63 A(3,12,16) 118.7268 estimate D2E/DX2 ! ! A64 A(11,12,13) 118.217 estimate D2E/DX2 ! ! A65 A(11,12,16) 120.3313 estimate D2E/DX2 ! ! A66 A(13,12,16) 120.7276 estimate D2E/DX2 ! ! A67 A(6,13,12) 123.7088 estimate D2E/DX2 ! ! A68 A(6,13,17) 81.607 estimate D2E/DX2 ! ! A69 A(12,13,17) 119.971 estimate D2E/DX2 ! ! A70 A(12,13,21) 119.9192 estimate D2E/DX2 ! ! A71 A(17,13,21) 116.2614 estimate D2E/DX2 ! ! A72 A(2,18,20) 158.1053 estimate D2E/DX2 ! ! A73 A(2,18,21) 88.7964 estimate D2E/DX2 ! ! A74 A(5,18,19) 55.557 estimate D2E/DX2 ! ! A75 A(5,18,20) 147.6516 estimate D2E/DX2 ! ! A76 A(5,18,21) 102.7296 estimate D2E/DX2 ! ! A77 A(10,18,19) 110.0808 estimate D2E/DX2 ! ! A78 A(10,18,20) 107.4554 estimate D2E/DX2 ! ! A79 A(10,18,21) 113.5619 estimate D2E/DX2 ! ! A80 A(19,18,20) 106.4377 estimate D2E/DX2 ! ! A81 A(19,18,21) 109.9452 estimate D2E/DX2 ! ! A82 A(20,18,21) 109.0789 estimate D2E/DX2 ! ! A83 A(3,21,18) 88.7964 estimate D2E/DX2 ! ! A84 A(3,21,22) 158.1053 estimate D2E/DX2 ! ! A85 A(6,21,18) 102.7296 estimate D2E/DX2 ! ! A86 A(6,21,22) 147.6516 estimate D2E/DX2 ! ! A87 A(6,21,23) 55.557 estimate D2E/DX2 ! ! A88 A(13,21,18) 113.5619 estimate D2E/DX2 ! ! A89 A(13,21,22) 107.4554 estimate D2E/DX2 ! ! A90 A(13,21,23) 110.0808 estimate D2E/DX2 ! ! A91 A(18,21,22) 109.0789 estimate D2E/DX2 ! ! A92 A(18,21,23) 109.9452 estimate D2E/DX2 ! ! A93 A(22,21,23) 106.4377 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.3276 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 153.9759 estimate D2E/DX2 ! ! D3 D(7,1,2,10) -111.681 estimate D2E/DX2 ! ! D4 D(7,1,2,11) -86.9596 estimate D2E/DX2 ! ! D5 D(7,1,2,14) -134.8922 estimate D2E/DX2 ! ! D6 D(7,1,2,18) -107.945 estimate D2E/DX2 ! ! D7 D(7,1,2,19) -138.9186 estimate D2E/DX2 ! ! D8 D(9,1,2,3) -179.0989 estimate D2E/DX2 ! ! D9 D(9,1,2,5) -25.4506 estimate D2E/DX2 ! ! D10 D(9,1,2,10) 68.8925 estimate D2E/DX2 ! ! D11 D(9,1,2,11) 93.6139 estimate D2E/DX2 ! ! D12 D(9,1,2,14) 45.6813 estimate D2E/DX2 ! ! D13 D(9,1,2,18) 72.6286 estimate D2E/DX2 ! ! D14 D(9,1,2,19) 41.6549 estimate D2E/DX2 ! ! D15 D(2,1,7,4) -0.5327 estimate D2E/DX2 ! ! D16 D(9,1,7,4) 179.0134 estimate D2E/DX2 ! ! D17 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 151.7305 estimate D2E/DX2 ! ! D19 D(1,2,3,12) -81.1769 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -106.7238 estimate D2E/DX2 ! ! D21 D(1,2,3,17) -106.246 estimate D2E/DX2 ! ! D22 D(1,2,3,21) -135.8658 estimate D2E/DX2 ! ! D23 D(1,2,3,23) -158.3315 estimate D2E/DX2 ! ! D24 D(5,2,3,4) -151.7305 estimate D2E/DX2 ! ! D25 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D26 D(5,2,3,12) 127.0926 estimate D2E/DX2 ! ! D27 D(5,2,3,13) 101.5457 estimate D2E/DX2 ! ! D28 D(5,2,3,17) 102.0235 estimate D2E/DX2 ! ! D29 D(5,2,3,21) 72.4037 estimate D2E/DX2 ! ! D30 D(5,2,3,23) 49.938 estimate D2E/DX2 ! ! D31 D(10,2,3,4) 106.7238 estimate D2E/DX2 ! ! D32 D(10,2,3,6) -101.5457 estimate D2E/DX2 ! ! D33 D(10,2,3,12) 25.5469 estimate D2E/DX2 ! ! D34 D(10,2,3,13) 0.0 estimate D2E/DX2 ! ! D35 D(10,2,3,17) 0.4778 estimate D2E/DX2 ! ! D36 D(10,2,3,21) -29.142 estimate D2E/DX2 ! ! D37 D(10,2,3,23) -51.6077 estimate D2E/DX2 ! ! D38 D(11,2,3,4) 81.1769 estimate D2E/DX2 ! ! D39 D(11,2,3,6) -127.0926 estimate D2E/DX2 ! ! D40 D(11,2,3,12) 0.0 estimate D2E/DX2 ! ! D41 D(11,2,3,13) -25.5469 estimate D2E/DX2 ! ! D42 D(11,2,3,17) -25.0692 estimate D2E/DX2 ! ! D43 D(11,2,3,21) -54.689 estimate D2E/DX2 ! ! D44 D(11,2,3,23) -77.1546 estimate D2E/DX2 ! ! D45 D(14,2,3,4) 106.246 estimate D2E/DX2 ! ! D46 D(14,2,3,6) -102.0235 estimate D2E/DX2 ! ! D47 D(14,2,3,12) 25.0692 estimate D2E/DX2 ! ! D48 D(14,2,3,13) -0.4778 estimate D2E/DX2 ! ! D49 D(14,2,3,17) 0.0 estimate D2E/DX2 ! ! D50 D(14,2,3,21) -29.6198 estimate D2E/DX2 ! ! D51 D(14,2,3,23) -52.0855 estimate D2E/DX2 ! ! D52 D(18,2,3,4) 135.8658 estimate D2E/DX2 ! ! D53 D(18,2,3,6) -72.4037 estimate D2E/DX2 ! ! D54 D(18,2,3,12) 54.689 estimate D2E/DX2 ! ! D55 D(18,2,3,13) 29.142 estimate D2E/DX2 ! ! D56 D(18,2,3,17) 29.6198 estimate D2E/DX2 ! ! D57 D(18,2,3,21) 0.0 estimate D2E/DX2 ! ! D58 D(18,2,3,23) -22.4657 estimate D2E/DX2 ! ! D59 D(19,2,3,4) 158.3315 estimate D2E/DX2 ! ! D60 D(19,2,3,6) -49.938 estimate D2E/DX2 ! ! D61 D(19,2,3,12) 77.1546 estimate D2E/DX2 ! ! D62 D(19,2,3,13) 51.6077 estimate D2E/DX2 ! ! D63 D(19,2,3,17) 52.0855 estimate D2E/DX2 ! ! D64 D(19,2,3,21) 22.4657 estimate D2E/DX2 ! ! D65 D(19,2,3,23) 0.0 estimate D2E/DX2 ! ! D66 D(1,2,11,12) 107.2077 estimate D2E/DX2 ! ! D67 D(1,2,11,15) -18.033 estimate D2E/DX2 ! ! D68 D(3,2,11,12) 0.0 estimate D2E/DX2 ! ! D69 D(3,2,11,15) -125.2407 estimate D2E/DX2 ! ! D70 D(5,2,11,12) -132.4367 estimate D2E/DX2 ! ! D71 D(5,2,11,15) 102.3226 estimate D2E/DX2 ! ! D72 D(14,2,11,12) -155.4595 estimate D2E/DX2 ! ! D73 D(14,2,11,15) 79.2999 estimate D2E/DX2 ! ! D74 D(18,2,11,12) -91.5588 estimate D2E/DX2 ! ! D75 D(18,2,11,15) 143.2005 estimate D2E/DX2 ! ! D76 D(19,2,11,12) -99.5702 estimate D2E/DX2 ! ! D77 D(19,2,11,15) 135.1891 estimate D2E/DX2 ! ! D78 D(1,2,18,20) -30.8046 estimate D2E/DX2 ! ! D79 D(1,2,18,21) 114.7302 estimate D2E/DX2 ! ! D80 D(3,2,18,20) -145.5348 estimate D2E/DX2 ! ! D81 D(3,2,18,21) 0.0 estimate D2E/DX2 ! ! D82 D(11,2,18,20) -56.5325 estimate D2E/DX2 ! ! D83 D(11,2,18,21) 89.0023 estimate D2E/DX2 ! ! D84 D(14,2,18,20) 5.8962 estimate D2E/DX2 ! ! D85 D(14,2,18,21) 151.431 estimate D2E/DX2 ! ! D86 D(2,3,4,7) -0.3276 estimate D2E/DX2 ! ! D87 D(2,3,4,8) 179.0989 estimate D2E/DX2 ! ! D88 D(6,3,4,7) -153.9759 estimate D2E/DX2 ! ! D89 D(6,3,4,8) 25.4506 estimate D2E/DX2 ! ! D90 D(12,3,4,7) 86.9596 estimate D2E/DX2 ! ! D91 D(12,3,4,8) -93.6139 estimate D2E/DX2 ! ! D92 D(13,3,4,7) 111.681 estimate D2E/DX2 ! ! D93 D(13,3,4,8) -68.8925 estimate D2E/DX2 ! ! D94 D(17,3,4,7) 134.8922 estimate D2E/DX2 ! ! D95 D(17,3,4,8) -45.6813 estimate D2E/DX2 ! ! D96 D(21,3,4,7) 107.945 estimate D2E/DX2 ! ! D97 D(21,3,4,8) -72.6286 estimate D2E/DX2 ! ! D98 D(23,3,4,7) 138.9186 estimate D2E/DX2 ! ! D99 D(23,3,4,8) -41.6549 estimate D2E/DX2 ! ! D100 D(2,3,12,11) 0.0 estimate D2E/DX2 ! ! D101 D(2,3,12,16) 125.2407 estimate D2E/DX2 ! ! D102 D(4,3,12,11) -107.2077 estimate D2E/DX2 ! ! D103 D(4,3,12,16) 18.033 estimate D2E/DX2 ! ! D104 D(6,3,12,11) 132.4367 estimate D2E/DX2 ! ! D105 D(6,3,12,16) -102.3226 estimate D2E/DX2 ! ! D106 D(17,3,12,11) 155.4595 estimate D2E/DX2 ! ! D107 D(17,3,12,16) -79.2999 estimate D2E/DX2 ! ! D108 D(21,3,12,11) 91.5588 estimate D2E/DX2 ! ! D109 D(21,3,12,16) -143.2005 estimate D2E/DX2 ! ! D110 D(23,3,12,11) 99.5702 estimate D2E/DX2 ! ! D111 D(23,3,12,16) -135.1891 estimate D2E/DX2 ! ! D112 D(2,3,21,18) 0.0 estimate D2E/DX2 ! ! D113 D(2,3,21,22) 145.5348 estimate D2E/DX2 ! ! D114 D(4,3,21,18) -114.7302 estimate D2E/DX2 ! ! D115 D(4,3,21,22) 30.8046 estimate D2E/DX2 ! ! D116 D(12,3,21,18) -89.0023 estimate D2E/DX2 ! ! D117 D(12,3,21,22) 56.5325 estimate D2E/DX2 ! ! D118 D(17,3,21,18) -151.431 estimate D2E/DX2 ! ! D119 D(17,3,21,22) -5.8962 estimate D2E/DX2 ! ! D120 D(3,4,7,1) 0.5327 estimate D2E/DX2 ! ! D121 D(8,4,7,1) -179.0134 estimate D2E/DX2 ! ! D122 D(2,5,10,18) 115.2512 estimate D2E/DX2 ! ! D123 D(3,6,13,21) -115.2512 estimate D2E/DX2 ! ! D124 D(5,10,11,12) 68.7309 estimate D2E/DX2 ! ! D125 D(5,10,11,15) -101.5517 estimate D2E/DX2 ! ! D126 D(14,10,11,12) 169.2274 estimate D2E/DX2 ! ! D127 D(14,10,11,15) -1.0552 estimate D2E/DX2 ! ! D128 D(18,10,11,12) -33.6757 estimate D2E/DX2 ! ! D129 D(18,10,11,15) 156.0417 estimate D2E/DX2 ! ! D130 D(11,10,18,19) 155.967 estimate D2E/DX2 ! ! D131 D(11,10,18,20) -88.5157 estimate D2E/DX2 ! ! D132 D(11,10,18,21) 32.2109 estimate D2E/DX2 ! ! D133 D(14,10,18,19) -46.1151 estimate D2E/DX2 ! ! D134 D(14,10,18,20) 69.4022 estimate D2E/DX2 ! ! D135 D(14,10,18,21) -169.8712 estimate D2E/DX2 ! ! D136 D(2,11,12,3) 0.0 estimate D2E/DX2 ! ! D137 D(2,11,12,13) 46.4003 estimate D2E/DX2 ! ! D138 D(2,11,12,16) -123.9223 estimate D2E/DX2 ! ! D139 D(10,11,12,3) -46.4003 estimate D2E/DX2 ! ! D140 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D141 D(10,11,12,16) -170.3226 estimate D2E/DX2 ! ! D142 D(15,11,12,3) 123.9223 estimate D2E/DX2 ! ! D143 D(15,11,12,13) 170.3226 estimate D2E/DX2 ! ! D144 D(15,11,12,16) 0.0 estimate D2E/DX2 ! ! D145 D(11,12,13,6) -68.7309 estimate D2E/DX2 ! ! D146 D(11,12,13,17) -169.2274 estimate D2E/DX2 ! ! D147 D(11,12,13,21) 33.6757 estimate D2E/DX2 ! ! D148 D(16,12,13,6) 101.5517 estimate D2E/DX2 ! ! D149 D(16,12,13,17) 1.0552 estimate D2E/DX2 ! ! D150 D(16,12,13,21) -156.0417 estimate D2E/DX2 ! ! D151 D(12,13,21,18) -32.2109 estimate D2E/DX2 ! ! D152 D(12,13,21,22) 88.5157 estimate D2E/DX2 ! ! D153 D(12,13,21,23) -155.967 estimate D2E/DX2 ! ! D154 D(17,13,21,18) 169.8712 estimate D2E/DX2 ! ! D155 D(17,13,21,22) -69.4022 estimate D2E/DX2 ! ! D156 D(17,13,21,23) 46.1151 estimate D2E/DX2 ! ! D157 D(2,18,21,3) 0.0 estimate D2E/DX2 ! ! D158 D(2,18,21,6) 18.8751 estimate D2E/DX2 ! ! D159 D(2,18,21,13) -47.2892 estimate D2E/DX2 ! ! D160 D(2,18,21,22) -167.0975 estimate D2E/DX2 ! ! D161 D(2,18,21,23) 76.5408 estimate D2E/DX2 ! ! D162 D(5,18,21,3) -18.8751 estimate D2E/DX2 ! ! D163 D(5,18,21,6) 0.0 estimate D2E/DX2 ! ! D164 D(5,18,21,13) -66.1643 estimate D2E/DX2 ! ! D165 D(5,18,21,22) 174.0274 estimate D2E/DX2 ! ! D166 D(5,18,21,23) 57.6656 estimate D2E/DX2 ! ! D167 D(10,18,21,3) 47.2892 estimate D2E/DX2 ! ! D168 D(10,18,21,6) 66.1643 estimate D2E/DX2 ! ! D169 D(10,18,21,13) 0.0 estimate D2E/DX2 ! ! D170 D(10,18,21,22) -119.8083 estimate D2E/DX2 ! ! D171 D(10,18,21,23) 123.8299 estimate D2E/DX2 ! ! D172 D(19,18,21,3) -76.5408 estimate D2E/DX2 ! ! D173 D(19,18,21,6) -57.6656 estimate D2E/DX2 ! ! D174 D(19,18,21,13) -123.8299 estimate D2E/DX2 ! ! D175 D(19,18,21,22) 116.3618 estimate D2E/DX2 ! ! D176 D(19,18,21,23) 0.0 estimate D2E/DX2 ! ! D177 D(20,18,21,3) 167.0975 estimate D2E/DX2 ! ! D178 D(20,18,21,6) -174.0274 estimate D2E/DX2 ! ! D179 D(20,18,21,13) 119.8083 estimate D2E/DX2 ! ! D180 D(20,18,21,22) 0.0 estimate D2E/DX2 ! ! D181 D(20,18,21,23) -116.3618 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467000 -1.139600 -0.243300 2 6 0 0.277300 -0.704200 -1.026200 3 6 0 0.277300 0.704200 -1.026200 4 6 0 1.467000 1.139600 -0.243300 5 1 0 -0.142200 -1.348900 -1.802600 6 1 0 -0.142200 1.348900 -1.802600 7 8 0 2.154900 0.000000 0.218500 8 8 0 1.949500 2.219600 0.057900 9 8 0 1.949500 -2.219600 0.057900 10 6 0 -1.303500 -1.357300 0.296900 11 6 0 -0.846100 -0.698600 1.436100 12 6 0 -0.846100 0.698600 1.436100 13 6 0 -1.303500 1.357300 0.296900 14 1 0 -1.153400 -2.444300 0.191700 15 1 0 -0.349000 -1.254400 2.245600 16 1 0 -0.349000 1.254400 2.245600 17 1 0 -1.153400 2.444300 0.191700 18 6 0 -2.401700 -0.761500 -0.515800 19 1 0 -2.352500 -1.144400 -1.569800 20 1 0 -3.376300 -1.129600 -0.088200 21 6 0 -2.401700 0.761500 -0.515800 22 1 0 -3.376300 1.129600 -0.088200 23 1 0 -2.352500 1.144400 -1.569800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489259 0.000000 3 C 2.329789 1.408400 0.000000 4 C 2.279200 2.329789 1.489259 0.000000 5 H 2.250499 1.092893 2.234725 3.348667 0.000000 6 H 3.348667 2.234725 1.092893 2.250499 2.697800 7 O 1.408955 2.360203 2.360203 1.408955 3.343807 8 O 3.407015 3.538380 2.503590 1.220626 4.535511 9 O 1.220626 2.503590 3.538380 3.407015 2.931687 10 C 2.831056 2.162420 2.915357 3.768554 2.399289 11 C 2.892282 2.706470 3.048409 3.398499 3.377505 12 C 3.398499 3.048409 2.706470 2.892282 3.895755 13 C 3.768554 2.915357 2.162420 2.831056 3.616633 14 H 2.959386 2.560885 3.666502 4.460948 2.489911 15 H 3.083125 3.376336 3.864329 3.901758 4.054580 16 H 3.901758 3.864329 3.376336 3.083125 4.817454 17 H 4.460948 3.666502 2.560885 2.959386 4.403195 18 C 3.896672 2.727789 3.096098 4.319176 2.665752 19 H 4.043291 2.721236 3.260164 4.643796 2.231914 20 H 4.845793 3.795998 4.194217 5.350783 3.666969 21 C 4.319176 3.096098 2.727789 3.896672 3.348878 22 H 5.350783 4.194217 3.795998 4.845793 4.420581 23 H 4.643796 3.260164 2.721236 4.043291 3.340085 6 7 8 9 10 6 H 0.000000 7 O 3.343807 0.000000 8 O 2.931687 2.234861 0.000000 9 O 4.535511 2.234861 4.439200 0.000000 10 C 3.616633 3.716038 4.840800 3.373824 0.000000 11 C 3.895755 3.313094 4.269743 3.468178 1.393154 12 C 3.377505 3.313094 3.468178 4.269743 2.394518 13 C 2.399289 3.716038 3.373824 4.840800 2.714600 14 H 4.403195 4.113413 5.603379 3.113901 1.102346 15 H 4.817454 3.457191 4.705083 3.316737 2.172347 16 H 4.054580 3.457191 3.316737 4.705083 3.395509 17 H 2.489911 4.113413 3.113901 5.603379 3.806016 18 C 3.348878 4.677786 5.305566 4.624730 1.490470 19 H 3.340085 4.982401 5.698518 4.723629 2.151812 20 H 4.420581 5.653692 6.293062 5.438161 2.120530 21 C 2.665752 4.677786 4.624730 5.305566 2.521079 22 H 3.666969 5.653692 5.438161 6.293062 3.260287 23 H 2.231914 4.982401 4.723629 5.698518 3.292943 11 12 13 14 15 11 C 0.000000 12 C 1.397200 0.000000 13 C 2.394518 1.393154 0.000000 14 H 2.165741 3.394228 3.806016 0.000000 15 H 1.100596 2.171775 3.395509 2.506277 0.000000 16 H 2.171775 1.100596 2.172347 4.306500 2.508800 17 H 3.394228 2.165741 1.102346 4.888600 4.306500 18 C 2.496750 2.891660 2.521079 2.211476 3.475897 19 H 3.391668 3.834231 3.292943 2.496090 4.310846 20 H 2.985157 3.473862 3.260287 2.597704 3.824492 21 C 2.891660 2.496750 1.490470 3.512259 3.987826 22 H 3.473862 2.985157 2.120530 4.218103 4.504955 23 H 3.834231 3.391668 2.151812 4.173666 4.932092 16 17 18 19 20 16 H 0.000000 17 H 2.506277 0.000000 18 C 3.987826 3.512259 0.000000 19 H 4.932092 4.173666 1.122475 0.000000 20 H 4.504955 4.218103 1.126137 1.800979 0.000000 21 C 3.475897 2.211476 1.523000 2.178484 2.170011 22 H 3.824492 2.597704 2.170011 2.900755 2.259200 23 H 4.310846 2.496090 2.178484 2.288800 2.900755 21 22 23 21 C 0.000000 22 H 1.126137 0.000000 23 H 1.122475 1.800979 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243302 -1.466996 1.139600 2 6 0 -1.026202 -0.277296 0.704200 3 6 0 -1.026202 -0.277296 -0.704200 4 6 0 -0.243302 -1.466996 -1.139600 5 1 0 -1.802602 0.142204 1.348900 6 1 0 -1.802602 0.142204 -1.348900 7 8 0 0.218498 -2.154896 0.000000 8 8 0 0.057898 -1.949496 -2.219600 9 8 0 0.057898 -1.949496 2.219600 10 6 0 0.296898 1.303504 1.357300 11 6 0 1.436098 0.846104 0.698600 12 6 0 1.436098 0.846104 -0.698600 13 6 0 0.296898 1.303504 -1.357300 14 1 0 0.191698 1.153404 2.444300 15 1 0 2.245598 0.349004 1.254400 16 1 0 2.245598 0.349004 -1.254400 17 1 0 0.191698 1.153404 -2.444300 18 6 0 -0.515802 2.401704 0.761500 19 1 0 -1.569802 2.352504 1.144400 20 1 0 -0.088202 3.376304 1.129600 21 6 0 -0.515802 2.401704 -0.761500 22 1 0 -0.088202 3.376304 -1.129600 23 1 0 -1.569802 2.352504 -1.144400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577721 0.8580896 0.6509482 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6200206306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 32 30 NBsUse= 62 1.00D-04 NBFU= 32 30 Simple Huckel Guess. Initial guess 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") 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") The electronic state of the initial guess is 1-A'. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. Fock symm off for IB=2 I1= 1 I= 33 J= 26 Cut=1.00D-07 Err=6.91D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.515047429168E-01 A.U. after 15 cycles Convg = 0.4394D-08 -V/T = 0.9989 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55275 -1.45884 -1.44109 -1.36643 -1.22989 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.96999 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54615 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42333 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03570 -0.02016 0.02871 0.05601 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11752 0.12817 0.13412 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206876 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678912 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826741 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826741 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.258623 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265289 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265289 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083412 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150350 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150350 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083412 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861268 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847287 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861268 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909895 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900618 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140042 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900618 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909895 Mulliken atomic charges: 1 1 C 0.321088 2 C -0.206876 3 C -0.206876 4 C 0.321088 5 H 0.173259 6 H 0.173259 7 O -0.258623 8 O -0.265289 9 O -0.265289 10 C -0.083412 11 C -0.150350 12 C -0.150350 13 C -0.083412 14 H 0.138732 15 H 0.152713 16 H 0.152713 17 H 0.138732 18 C -0.140042 19 H 0.090105 20 H 0.099382 21 C -0.140042 22 H 0.099382 23 H 0.090105 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321088 2 C -0.033616 3 C -0.033616 4 C 0.321088 7 O -0.258623 8 O -0.265289 9 O -0.265289 10 C 0.055321 11 C 0.002363 12 C 0.002363 13 C 0.055321 18 C 0.049446 21 C 0.049446 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9280 Y= 5.8575 Z= 0.0000 Tot= 6.1667 N-N= 4.686200206306D+02 E-N=-8.394439109697D+02 KE=-4.711686474545D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000030961 -0.000103049 0.000039093 2 6 0.000026964 -0.000097823 0.000028533 3 6 0.000026964 0.000097823 0.000028533 4 6 0.000030961 0.000103049 0.000039093 5 1 -0.000012448 -0.000016932 -0.000019105 6 1 -0.000012448 0.000016932 -0.000019105 7 8 0.000000036 0.000000000 -0.000011374 8 8 -0.000050748 -0.000110585 -0.000037621 9 8 -0.000050748 0.000110585 -0.000037621 10 6 0.000064690 0.000062163 0.000096073 11 6 -0.000037111 -0.000057331 -0.000096163 12 6 -0.000037111 0.000057331 -0.000096163 13 6 0.000064690 -0.000062163 0.000096073 14 1 0.000002842 -0.000009263 -0.000001480 15 1 0.000007808 -0.000010175 0.000018051 16 1 0.000007808 0.000010175 0.000018051 17 1 0.000002842 0.000009263 -0.000001480 18 6 -0.000035699 0.000016769 -0.000038143 19 1 -0.000004639 0.000013751 0.000022803 20 1 0.000007362 0.000008635 -0.000006354 21 6 -0.000035699 -0.000016769 -0.000038143 22 1 0.000007362 -0.000008635 -0.000006354 23 1 -0.000004639 -0.000013751 0.000022803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110585 RMS 0.000047241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127188 RMS 0.000013830 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00822 0.00908 0.00950 0.00963 0.01127 Eigenvalues --- 0.01706 0.02270 0.02271 0.02485 0.02538 Eigenvalues --- 0.02733 0.02894 0.02928 0.03284 0.03542 Eigenvalues --- 0.03563 0.03782 0.03809 0.04394 0.04417 Eigenvalues --- 0.04877 0.05054 0.05454 0.06357 0.06455 Eigenvalues --- 0.06671 0.07205 0.07775 0.08030 0.09078 Eigenvalues --- 0.09249 0.09488 0.09728 0.10693 0.11568 Eigenvalues --- 0.13403 0.13998 0.15648 0.18605 0.20562 Eigenvalues --- 0.22555 0.24641 0.24999 0.24999 0.25624 Eigenvalues --- 0.26716 0.26743 0.27640 0.27701 0.30690 Eigenvalues --- 0.30950 0.30950 0.31485 0.32098 0.32891 Eigenvalues --- 0.33616 0.33616 0.34939 0.39123 0.42923 Eigenvalues --- 0.43068 0.95106 0.95106 RFO step: Lambda=-1.32663299D-07 EMin= 8.22091292D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.08D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81429 -0.00002 0.00000 -0.00006 -0.00006 2.81423 R2 2.66254 0.00001 0.00000 0.00001 0.00001 2.66254 R3 2.30665 -0.00013 0.00000 -0.00013 -0.00013 2.30652 R4 2.66149 0.00006 0.00000 0.00019 0.00019 2.66169 R5 2.06527 0.00002 0.00000 0.00008 0.00008 2.06534 R6 4.08638 -0.00001 0.00000 -0.00009 -0.00009 4.08629 R7 5.11449 -0.00002 0.00000 -0.00015 -0.00015 5.11434 R8 4.83937 -0.00001 0.00000 -0.00009 -0.00009 4.83928 R9 5.15477 0.00000 0.00000 0.00005 0.00005 5.15483 R10 5.14239 0.00000 0.00000 0.00006 0.00006 5.14245 R11 2.81429 -0.00002 0.00000 -0.00006 -0.00006 2.81423 R12 2.06527 0.00002 0.00000 0.00008 0.00008 2.06534 R13 5.11449 -0.00002 0.00000 -0.00015 -0.00015 5.11434 R14 4.08638 -0.00001 0.00000 -0.00009 -0.00009 4.08629 R15 4.83937 -0.00001 0.00000 -0.00009 -0.00009 4.83928 R16 5.15477 0.00000 0.00000 0.00005 0.00005 5.15483 R17 5.14239 0.00000 0.00000 0.00006 0.00006 5.14245 R18 2.66254 0.00001 0.00000 0.00001 0.00001 2.66254 R19 2.30665 -0.00013 0.00000 -0.00013 -0.00013 2.30652 R20 4.53400 0.00001 0.00000 -0.00001 -0.00001 4.53399 R21 5.03754 0.00000 0.00000 0.00005 0.00005 5.03759 R22 4.53400 0.00001 0.00000 -0.00001 -0.00001 4.53399 R23 5.03754 0.00000 0.00000 0.00005 0.00005 5.03759 R24 2.63268 -0.00006 0.00000 -0.00020 -0.00020 2.63248 R25 2.08313 0.00001 0.00000 0.00003 0.00003 2.08316 R26 2.81658 0.00003 0.00000 0.00010 0.00010 2.81669 R27 2.64033 0.00003 0.00000 0.00004 0.00004 2.64036 R28 2.07983 0.00002 0.00000 0.00007 0.00007 2.07989 R29 2.63268 -0.00006 0.00000 -0.00020 -0.00020 2.63248 R30 2.07983 0.00002 0.00000 0.00007 0.00007 2.07989 R31 2.08313 0.00001 0.00000 0.00003 0.00003 2.08316 R32 2.81658 0.00003 0.00000 0.00010 0.00010 2.81669 R33 2.12117 -0.00002 0.00000 -0.00008 -0.00008 2.12109 R34 2.12809 -0.00001 0.00000 -0.00004 -0.00004 2.12805 R35 2.87805 -0.00002 0.00000 -0.00009 -0.00009 2.87796 R36 2.12809 -0.00001 0.00000 -0.00004 -0.00004 2.12805 R37 2.12117 -0.00002 0.00000 -0.00008 -0.00008 2.12109 A1 1.90272 -0.00001 0.00000 0.00000 0.00000 1.90272 A2 2.35206 0.00000 0.00000 -0.00002 -0.00002 2.35204 A3 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A4 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86747 A5 2.10323 0.00000 0.00000 0.00003 0.00003 2.10326 A6 1.74572 0.00000 0.00000 -0.00001 -0.00001 1.74571 A7 1.42419 0.00001 0.00000 -0.00001 -0.00001 1.42419 A8 1.56843 0.00000 0.00000 0.00000 0.00000 1.56843 A9 2.31864 0.00001 0.00000 0.00001 0.00001 2.31865 A10 2.54942 0.00001 0.00000 0.00002 0.00002 2.54945 A11 2.20173 0.00000 0.00000 0.00000 0.00000 2.20173 A12 1.87761 -0.00001 0.00000 -0.00004 -0.00004 1.87757 A13 1.56873 0.00000 0.00000 -0.00002 -0.00002 1.56871 A14 2.31787 -0.00001 0.00000 -0.00002 -0.00002 2.31784 A15 1.59180 -0.00001 0.00000 -0.00003 -0.00003 1.59178 A16 1.73328 -0.00001 0.00000 -0.00004 -0.00004 1.73324 A17 2.08084 -0.00001 0.00000 -0.00001 -0.00001 2.08083 A18 1.28969 0.00000 0.00000 0.00001 0.00001 1.28970 A19 0.91690 0.00000 0.00000 0.00002 0.00002 0.91692 A20 0.88525 0.00001 0.00000 0.00001 0.00001 0.88526 A21 0.84576 -0.00001 0.00000 -0.00002 -0.00002 0.84575 A22 0.95471 0.00000 0.00000 0.00000 0.00000 0.95471 A23 1.34995 -0.00001 0.00000 -0.00002 -0.00002 1.34993 A24 0.86065 0.00001 0.00000 0.00002 0.00002 0.86067 A25 0.98265 0.00000 0.00000 0.00002 0.00002 0.98268 A26 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86747 A27 2.20173 0.00000 0.00000 0.00000 0.00000 2.20173 A28 1.56873 0.00000 0.00000 -0.00002 -0.00002 1.56871 A29 1.87761 -0.00001 0.00000 -0.00004 -0.00004 1.87757 A30 2.31787 -0.00001 0.00000 -0.00002 -0.00002 2.31784 A31 1.59180 -0.00001 0.00000 -0.00003 -0.00003 1.59178 A32 1.73328 -0.00001 0.00000 -0.00004 -0.00004 1.73324 A33 2.10323 0.00000 0.00000 0.00003 0.00003 2.10326 A34 1.42419 0.00001 0.00000 -0.00001 -0.00001 1.42419 A35 1.74572 0.00000 0.00000 -0.00001 -0.00001 1.74571 A36 1.56843 0.00000 0.00000 0.00000 0.00000 1.56843 A37 2.31864 0.00001 0.00000 0.00001 0.00001 2.31865 A38 2.54942 0.00001 0.00000 0.00002 0.00002 2.54945 A39 2.08084 -0.00001 0.00000 -0.00001 -0.00001 2.08083 A40 1.28969 0.00000 0.00000 0.00001 0.00001 1.28970 A41 0.91690 0.00000 0.00000 0.00002 0.00002 0.91692 A42 0.84576 -0.00001 0.00000 -0.00002 -0.00002 0.84575 A43 0.95471 0.00000 0.00000 0.00000 0.00000 0.95471 A44 1.34995 -0.00001 0.00000 -0.00002 -0.00002 1.34993 A45 0.88525 0.00001 0.00000 0.00001 0.00001 0.88526 A46 0.86065 0.00001 0.00000 0.00002 0.00002 0.86067 A47 0.98265 0.00000 0.00000 0.00002 0.00002 0.98268 A48 1.90272 -0.00001 0.00000 0.00000 0.00000 1.90272 A49 2.35206 0.00000 0.00000 -0.00002 -0.00002 2.35204 A50 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A51 1.88431 0.00001 0.00000 0.00004 0.00004 1.88435 A52 2.15913 0.00001 0.00000 0.00005 0.00005 2.15917 A53 1.42431 -0.00001 0.00000 -0.00002 -0.00002 1.42429 A54 2.09389 0.00001 0.00000 -0.00002 -0.00002 2.09387 A55 2.09299 0.00001 0.00000 0.00003 0.00003 2.09302 A56 2.02914 -0.00001 0.00000 -0.00003 -0.00003 2.02911 A57 1.57287 0.00000 0.00000 0.00002 0.00002 1.57288 A58 2.07217 0.00000 0.00000 0.00001 0.00001 2.07218 A59 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 A60 2.10709 0.00000 0.00000 0.00001 0.00001 2.10711 A61 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A62 1.57287 0.00000 0.00000 0.00002 0.00002 1.57288 A63 2.07217 0.00000 0.00000 0.00001 0.00001 2.07218 A64 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 A65 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A66 2.10709 0.00000 0.00000 0.00001 0.00001 2.10711 A67 2.15913 0.00001 0.00000 0.00005 0.00005 2.15917 A68 1.42431 -0.00001 0.00000 -0.00002 -0.00002 1.42429 A69 2.09389 0.00001 0.00000 -0.00002 -0.00002 2.09387 A70 2.09299 0.00001 0.00000 0.00003 0.00003 2.09302 A71 2.02914 -0.00001 0.00000 -0.00003 -0.00003 2.02911 A72 2.75946 0.00000 0.00000 0.00000 0.00000 2.75946 A73 1.54979 0.00001 0.00000 0.00003 0.00003 1.54982 A74 0.96965 0.00000 0.00000 0.00001 0.00001 0.96966 A75 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 A76 1.79297 0.00001 0.00000 0.00004 0.00004 1.79301 A77 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A78 1.87545 0.00000 0.00000 0.00005 0.00005 1.87550 A79 1.98203 -0.00001 0.00000 -0.00003 -0.00003 1.98200 A80 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A81 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A82 1.90379 -0.00001 0.00000 -0.00004 -0.00004 1.90375 A83 1.54979 0.00001 0.00000 0.00003 0.00003 1.54982 A84 2.75946 0.00000 0.00000 0.00000 0.00000 2.75946 A85 1.79297 0.00001 0.00000 0.00004 0.00004 1.79301 A86 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 A87 0.96965 0.00000 0.00000 0.00001 0.00001 0.96966 A88 1.98203 -0.00001 0.00000 -0.00003 -0.00003 1.98200 A89 1.87545 0.00000 0.00000 0.00005 0.00005 1.87550 A90 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A91 1.90379 -0.00001 0.00000 -0.00004 -0.00004 1.90375 A92 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A93 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 D1 0.00572 0.00000 0.00000 -0.00013 -0.00013 0.00558 D2 2.68739 0.00000 0.00000 -0.00011 -0.00011 2.68728 D3 -1.94920 0.00001 0.00000 -0.00008 -0.00008 -1.94928 D4 -1.51773 0.00000 0.00000 -0.00012 -0.00012 -1.51785 D5 -2.35431 0.00000 0.00000 -0.00010 -0.00010 -2.35442 D6 -1.88400 0.00000 0.00000 -0.00008 -0.00008 -1.88407 D7 -2.42459 0.00000 0.00000 -0.00003 -0.00003 -2.42462 D8 -3.12587 0.00000 0.00000 0.00009 0.00009 -3.12577 D9 -0.44420 0.00000 0.00000 0.00012 0.00012 -0.44408 D10 1.20240 0.00001 0.00000 0.00015 0.00015 1.20255 D11 1.63387 0.00000 0.00000 0.00011 0.00011 1.63398 D12 0.79729 0.00000 0.00000 0.00013 0.00013 0.79741 D13 1.26761 0.00000 0.00000 0.00015 0.00015 1.26776 D14 0.72702 0.00001 0.00000 0.00019 0.00019 0.72721 D15 -0.00930 0.00001 0.00000 0.00022 0.00022 -0.00908 D16 3.12437 0.00001 0.00000 0.00004 0.00004 3.12441 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.64820 0.00000 0.00000 0.00004 0.00004 2.64824 D19 -1.41680 -0.00001 0.00000 0.00001 0.00001 -1.41679 D20 -1.86268 0.00000 0.00000 0.00003 0.00003 -1.86265 D21 -1.85434 0.00000 0.00000 0.00004 0.00004 -1.85431 D22 -2.37131 0.00000 0.00000 0.00001 0.00001 -2.37130 D23 -2.76341 0.00000 0.00000 0.00003 0.00003 -2.76338 D24 -2.64820 0.00000 0.00000 -0.00004 -0.00004 -2.64824 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.21819 -0.00001 0.00000 -0.00003 -0.00003 2.21816 D27 1.77231 0.00000 0.00000 -0.00001 -0.00001 1.77230 D28 1.78065 0.00000 0.00000 0.00000 0.00000 1.78064 D29 1.26368 -0.00001 0.00000 -0.00003 -0.00003 1.26365 D30 0.87158 0.00000 0.00000 -0.00001 -0.00001 0.87157 D31 1.86268 0.00000 0.00000 -0.00003 -0.00003 1.86265 D32 -1.77231 0.00000 0.00000 0.00001 0.00001 -1.77230 D33 0.44588 -0.00001 0.00000 -0.00002 -0.00002 0.44586 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D36 -0.50862 -0.00001 0.00000 -0.00002 -0.00002 -0.50865 D37 -0.90072 0.00000 0.00000 0.00000 0.00000 -0.90073 D38 1.41680 0.00001 0.00000 -0.00001 -0.00001 1.41679 D39 -2.21819 0.00001 0.00000 0.00003 0.00003 -2.21816 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.44588 0.00001 0.00000 0.00002 0.00002 -0.44586 D42 -0.43754 0.00001 0.00000 0.00003 0.00003 -0.43751 D43 -0.95450 0.00000 0.00000 0.00000 0.00000 -0.95450 D44 -1.34660 0.00001 0.00000 0.00002 0.00002 -1.34658 D45 1.85434 0.00000 0.00000 -0.00004 -0.00004 1.85431 D46 -1.78065 0.00000 0.00000 0.00000 0.00000 -1.78064 D47 0.43754 -0.00001 0.00000 -0.00003 -0.00003 0.43751 D48 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.51696 -0.00001 0.00000 -0.00003 -0.00003 -0.51699 D51 -0.90906 0.00000 0.00000 -0.00001 -0.00001 -0.90907 D52 2.37131 0.00000 0.00000 -0.00001 -0.00001 2.37130 D53 -1.26368 0.00001 0.00000 0.00003 0.00003 -1.26365 D54 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D55 0.50862 0.00001 0.00000 0.00002 0.00002 0.50865 D56 0.51696 0.00001 0.00000 0.00003 0.00003 0.51699 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.39210 0.00000 0.00000 0.00002 0.00002 -0.39208 D59 2.76341 0.00000 0.00000 -0.00003 -0.00003 2.76338 D60 -0.87158 0.00000 0.00000 0.00001 0.00001 -0.87157 D61 1.34660 -0.00001 0.00000 -0.00002 -0.00002 1.34658 D62 0.90072 0.00000 0.00000 0.00000 0.00000 0.90073 D63 0.90906 0.00000 0.00000 0.00001 0.00001 0.90907 D64 0.39210 0.00000 0.00000 -0.00002 -0.00002 0.39208 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 1.87113 0.00000 0.00000 -0.00001 -0.00001 1.87111 D67 -0.31473 0.00000 0.00000 -0.00003 -0.00003 -0.31476 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.18586 0.00000 0.00000 -0.00001 -0.00001 -2.18588 D70 -2.31146 0.00000 0.00000 0.00002 0.00002 -2.31144 D71 1.78587 0.00000 0.00000 0.00000 0.00000 1.78587 D72 -2.71328 0.00000 0.00000 -0.00001 -0.00001 -2.71329 D73 1.38404 -0.00001 0.00000 -0.00002 -0.00002 1.38402 D74 -1.59800 0.00001 0.00000 0.00002 0.00002 -1.59798 D75 2.49932 0.00001 0.00000 0.00001 0.00001 2.49933 D76 -1.73783 0.00001 0.00000 0.00004 0.00004 -1.73779 D77 2.35949 0.00000 0.00000 0.00002 0.00002 2.35952 D78 -0.53764 0.00000 0.00000 -0.00002 -0.00002 -0.53766 D79 2.00242 -0.00001 0.00000 -0.00005 -0.00005 2.00237 D80 -2.54006 0.00000 0.00000 0.00003 0.00003 -2.54003 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -0.98668 0.00000 0.00000 0.00003 0.00003 -0.98665 D83 1.55338 0.00000 0.00000 0.00000 0.00000 1.55338 D84 0.10291 0.00000 0.00000 0.00000 0.00000 0.10291 D85 2.64297 -0.00001 0.00000 -0.00003 -0.00003 2.64294 D86 -0.00572 0.00000 0.00000 0.00013 0.00013 -0.00558 D87 3.12587 0.00000 0.00000 -0.00009 -0.00009 3.12577 D88 -2.68739 0.00000 0.00000 0.00011 0.00011 -2.68728 D89 0.44420 0.00000 0.00000 -0.00012 -0.00012 0.44408 D90 1.51773 0.00000 0.00000 0.00012 0.00012 1.51785 D91 -1.63387 0.00000 0.00000 -0.00011 -0.00011 -1.63398 D92 1.94920 -0.00001 0.00000 0.00008 0.00008 1.94928 D93 -1.20240 -0.00001 0.00000 -0.00015 -0.00015 -1.20255 D94 2.35431 0.00000 0.00000 0.00010 0.00010 2.35442 D95 -0.79729 0.00000 0.00000 -0.00013 -0.00013 -0.79741 D96 1.88400 0.00000 0.00000 0.00008 0.00008 1.88407 D97 -1.26761 0.00000 0.00000 -0.00015 -0.00015 -1.26776 D98 2.42459 0.00000 0.00000 0.00003 0.00003 2.42462 D99 -0.72702 -0.00001 0.00000 -0.00019 -0.00019 -0.72721 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 2.18586 0.00000 0.00000 0.00001 0.00001 2.18588 D102 -1.87113 0.00000 0.00000 0.00001 0.00001 -1.87111 D103 0.31473 0.00000 0.00000 0.00003 0.00003 0.31476 D104 2.31146 0.00000 0.00000 -0.00002 -0.00002 2.31144 D105 -1.78587 0.00000 0.00000 0.00000 0.00000 -1.78587 D106 2.71328 0.00000 0.00000 0.00001 0.00001 2.71329 D107 -1.38404 0.00001 0.00000 0.00002 0.00002 -1.38402 D108 1.59800 -0.00001 0.00000 -0.00002 -0.00002 1.59798 D109 -2.49932 -0.00001 0.00000 -0.00001 -0.00001 -2.49933 D110 1.73783 -0.00001 0.00000 -0.00004 -0.00004 1.73779 D111 -2.35949 0.00000 0.00000 -0.00002 -0.00002 -2.35952 D112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D113 2.54006 0.00000 0.00000 -0.00003 -0.00003 2.54003 D114 -2.00242 0.00001 0.00000 0.00005 0.00005 -2.00237 D115 0.53764 0.00000 0.00000 0.00002 0.00002 0.53766 D116 -1.55338 0.00000 0.00000 0.00000 0.00000 -1.55338 D117 0.98668 0.00000 0.00000 -0.00003 -0.00003 0.98665 D118 -2.64297 0.00001 0.00000 0.00003 0.00003 -2.64294 D119 -0.10291 0.00000 0.00000 0.00000 0.00000 -0.10291 D120 0.00930 -0.00001 0.00000 -0.00022 -0.00022 0.00908 D121 -3.12437 -0.00001 0.00000 -0.00004 -0.00004 -3.12441 D122 2.01151 0.00000 0.00000 0.00004 0.00004 2.01156 D123 -2.01151 0.00000 0.00000 -0.00004 -0.00004 -2.01156 D124 1.19958 0.00000 0.00000 0.00004 0.00004 1.19962 D125 -1.77241 0.00000 0.00000 0.00000 0.00000 -1.77241 D126 2.95358 0.00001 0.00000 0.00003 0.00003 2.95360 D127 -0.01842 0.00000 0.00000 -0.00001 -0.00001 -0.01843 D128 -0.58775 0.00000 0.00000 -0.00003 -0.00003 -0.58778 D129 2.72344 0.00000 0.00000 -0.00007 -0.00007 2.72337 D130 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D131 -1.54489 0.00001 0.00000 0.00005 0.00005 -1.54484 D132 0.56219 0.00000 0.00000 0.00002 0.00002 0.56221 D133 -0.80486 0.00000 0.00000 -0.00005 -0.00005 -0.80491 D134 1.21130 0.00000 0.00000 0.00000 0.00000 1.21129 D135 -2.96481 -0.00001 0.00000 -0.00003 -0.00003 -2.96484 D136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D137 0.80984 0.00000 0.00000 0.00002 0.00002 0.80986 D138 -2.16285 0.00000 0.00000 -0.00002 -0.00002 -2.16288 D139 -0.80984 0.00000 0.00000 -0.00002 -0.00002 -0.80986 D140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D141 -2.97269 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D142 2.16285 0.00000 0.00000 0.00002 0.00002 2.16288 D143 2.97269 0.00000 0.00000 0.00004 0.00004 2.97273 D144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D145 -1.19958 0.00000 0.00000 -0.00004 -0.00004 -1.19962 D146 -2.95358 -0.00001 0.00000 -0.00003 -0.00003 -2.95360 D147 0.58775 0.00000 0.00000 0.00003 0.00003 0.58778 D148 1.77241 0.00000 0.00000 0.00000 0.00000 1.77241 D149 0.01842 0.00000 0.00000 0.00001 0.00001 0.01843 D150 -2.72344 0.00000 0.00000 0.00007 0.00007 -2.72337 D151 -0.56219 0.00000 0.00000 -0.00002 -0.00002 -0.56221 D152 1.54489 -0.00001 0.00000 -0.00005 -0.00005 1.54484 D153 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D154 2.96481 0.00001 0.00000 0.00003 0.00003 2.96484 D155 -1.21130 0.00000 0.00000 0.00000 0.00000 -1.21129 D156 0.80486 0.00000 0.00000 0.00005 0.00005 0.80491 D157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D158 0.32943 0.00000 0.00000 0.00001 0.00001 0.32944 D159 -0.82535 0.00000 0.00000 0.00002 0.00002 -0.82533 D160 -2.91640 0.00000 0.00000 0.00001 0.00001 -2.91640 D161 1.33589 0.00000 0.00000 0.00003 0.00003 1.33592 D162 -0.32943 0.00000 0.00000 -0.00001 -0.00001 -0.32944 D163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D164 -1.15479 0.00000 0.00000 0.00001 0.00001 -1.15477 D165 3.03735 0.00000 0.00000 0.00000 0.00000 3.03735 D166 1.00645 0.00000 0.00000 0.00002 0.00002 1.00647 D167 0.82535 0.00000 0.00000 -0.00002 -0.00002 0.82533 D168 1.15479 0.00000 0.00000 -0.00001 -0.00001 1.15477 D169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D170 -2.09105 0.00000 0.00000 -0.00002 -0.00002 -2.09107 D171 2.16124 0.00000 0.00000 0.00000 0.00000 2.16124 D172 -1.33589 0.00000 0.00000 -0.00003 -0.00003 -1.33592 D173 -1.00645 0.00000 0.00000 -0.00002 -0.00002 -1.00647 D174 -2.16124 0.00000 0.00000 0.00000 0.00000 -2.16124 D175 2.03090 0.00000 0.00000 -0.00002 -0.00002 2.03087 D176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D177 2.91640 0.00000 0.00000 -0.00001 -0.00001 2.91640 D178 -3.03735 0.00000 0.00000 0.00000 0.00000 -3.03735 D179 2.09105 0.00000 0.00000 0.00002 0.00002 2.09107 D180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D181 -2.03090 0.00000 0.00000 0.00002 0.00002 -2.03087 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-6.633203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4893 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1624 -DE/DX = 0.0 ! ! R7 R(2,11) 2.7065 -DE/DX = 0.0 ! ! R8 R(2,14) 2.5609 -DE/DX = 0.0 ! ! R9 R(2,18) 2.7278 -DE/DX = 0.0 ! ! R10 R(2,19) 2.7212 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4893 -DE/DX = 0.0 ! ! R12 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(3,12) 2.7065 -DE/DX = 0.0 ! ! R14 R(3,13) 2.1624 -DE/DX = 0.0 ! ! R15 R(3,17) 2.5609 -DE/DX = 0.0 ! ! R16 R(3,21) 2.7278 -DE/DX = 0.0 ! ! R17 R(3,23) 2.7212 -DE/DX = 0.0 ! ! R18 R(4,7) 1.409 -DE/DX = 0.0 ! ! R19 R(4,8) 1.2206 -DE/DX = -0.0001 ! ! R20 R(5,10) 2.3993 -DE/DX = 0.0 ! ! R21 R(5,18) 2.6658 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3993 -DE/DX = 0.0 ! ! R23 R(6,21) 2.6658 -DE/DX = 0.0 ! ! R24 R(10,11) 1.3932 -DE/DX = -0.0001 ! ! R25 R(10,14) 1.1023 -DE/DX = 0.0 ! ! R26 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R27 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R28 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R29 R(12,13) 1.3932 -DE/DX = -0.0001 ! ! R30 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R31 R(13,17) 1.1023 -DE/DX = 0.0 ! ! R32 R(13,21) 1.4905 -DE/DX = 0.0 ! ! R33 R(18,19) 1.1225 -DE/DX = 0.0 ! ! R34 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R35 R(18,21) 1.523 -DE/DX = 0.0 ! ! R36 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R37 R(21,23) 1.1225 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0178 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.7631 -DE/DX = 0.0 ! ! A3 A(7,1,9) 116.217 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9993 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.5062 -DE/DX = 0.0 ! ! A6 A(1,2,10) 100.0225 -DE/DX = 0.0 ! ! A7 A(1,2,11) 81.6003 -DE/DX = 0.0 ! ! A8 A(1,2,14) 89.8643 -DE/DX = 0.0 ! ! A9 A(1,2,18) 132.8484 -DE/DX = 0.0 ! ! A10 A(1,2,19) 146.0713 -DE/DX = 0.0 ! ! A11 A(3,2,5) 126.1501 -DE/DX = 0.0 ! ! A12 A(3,2,10) 107.5791 -DE/DX = 0.0 ! ! A13 A(3,2,11) 89.8814 -DE/DX = 0.0 ! ! A14 A(3,2,14) 132.8039 -DE/DX = 0.0 ! ! A15 A(3,2,18) 91.2036 -DE/DX = 0.0 ! ! A16 A(3,2,19) 99.3093 -DE/DX = 0.0 ! ! A17 A(5,2,11) 119.2231 -DE/DX = 0.0 ! ! A18 A(5,2,14) 73.8935 -DE/DX = 0.0 ! ! A19 A(5,2,19) 52.5345 -DE/DX = 0.0 ! ! A20 A(10,2,19) 50.7208 -DE/DX = 0.0 ! ! A21 A(11,2,14) 48.4586 -DE/DX = 0.0 ! ! A22 A(11,2,18) 54.7011 -DE/DX = 0.0 ! ! A23 A(11,2,19) 77.3463 -DE/DX = 0.0 ! ! A24 A(14,2,18) 49.3119 -DE/DX = 0.0 ! ! A25 A(14,2,19) 56.3019 -DE/DX = 0.0 ! ! A26 A(2,3,4) 106.9993 -DE/DX = 0.0 ! ! A27 A(2,3,6) 126.1501 -DE/DX = 0.0 ! ! A28 A(2,3,12) 89.8814 -DE/DX = 0.0 ! ! A29 A(2,3,13) 107.5791 -DE/DX = 0.0 ! ! A30 A(2,3,17) 132.8039 -DE/DX = 0.0 ! ! A31 A(2,3,21) 91.2036 -DE/DX = 0.0 ! ! A32 A(2,3,23) 99.3093 -DE/DX = 0.0 ! ! A33 A(4,3,6) 120.5062 -DE/DX = 0.0 ! ! A34 A(4,3,12) 81.6003 -DE/DX = 0.0 ! ! A35 A(4,3,13) 100.0225 -DE/DX = 0.0 ! ! A36 A(4,3,17) 89.8643 -DE/DX = 0.0 ! ! A37 A(4,3,21) 132.8484 -DE/DX = 0.0 ! ! A38 A(4,3,23) 146.0713 -DE/DX = 0.0 ! ! A39 A(6,3,12) 119.2231 -DE/DX = 0.0 ! ! A40 A(6,3,17) 73.8935 -DE/DX = 0.0 ! ! A41 A(6,3,23) 52.5345 -DE/DX = 0.0 ! ! A42 A(12,3,17) 48.4586 -DE/DX = 0.0 ! ! A43 A(12,3,21) 54.7011 -DE/DX = 0.0 ! ! A44 A(12,3,23) 77.3463 -DE/DX = 0.0 ! ! A45 A(13,3,23) 50.7208 -DE/DX = 0.0 ! ! A46 A(17,3,21) 49.3119 -DE/DX = 0.0 ! ! A47 A(17,3,23) 56.3019 -DE/DX = 0.0 ! ! A48 A(3,4,7) 109.0178 -DE/DX = 0.0 ! ! A49 A(3,4,8) 134.7631 -DE/DX = 0.0 ! ! A50 A(7,4,8) 116.217 -DE/DX = 0.0 ! ! A51 A(1,7,4) 107.9629 -DE/DX = 0.0 ! ! A52 A(5,10,11) 123.7088 -DE/DX = 0.0 ! ! A53 A(5,10,14) 81.607 -DE/DX = 0.0 ! ! A54 A(11,10,14) 119.971 -DE/DX = 0.0 ! ! A55 A(11,10,18) 119.9192 -DE/DX = 0.0 ! ! A56 A(14,10,18) 116.2614 -DE/DX = 0.0 ! ! A57 A(2,11,12) 90.1186 -DE/DX = 0.0 ! ! A58 A(2,11,15) 118.7268 -DE/DX = 0.0 ! ! A59 A(10,11,12) 118.217 -DE/DX = 0.0 ! ! A60 A(10,11,15) 120.7276 -DE/DX = 0.0 ! ! A61 A(12,11,15) 120.3313 -DE/DX = 0.0 ! ! A62 A(3,12,11) 90.1186 -DE/DX = 0.0 ! ! A63 A(3,12,16) 118.7268 -DE/DX = 0.0 ! ! A64 A(11,12,13) 118.217 -DE/DX = 0.0 ! ! A65 A(11,12,16) 120.3313 -DE/DX = 0.0 ! ! A66 A(13,12,16) 120.7276 -DE/DX = 0.0 ! ! A67 A(6,13,12) 123.7088 -DE/DX = 0.0 ! ! A68 A(6,13,17) 81.607 -DE/DX = 0.0 ! ! A69 A(12,13,17) 119.971 -DE/DX = 0.0 ! ! A70 A(12,13,21) 119.9192 -DE/DX = 0.0 ! ! A71 A(17,13,21) 116.2614 -DE/DX = 0.0 ! ! A72 A(2,18,20) 158.1053 -DE/DX = 0.0 ! ! A73 A(2,18,21) 88.7964 -DE/DX = 0.0 ! ! A74 A(5,18,19) 55.557 -DE/DX = 0.0 ! ! A75 A(5,18,20) 147.6516 -DE/DX = 0.0 ! ! A76 A(5,18,21) 102.7296 -DE/DX = 0.0 ! ! A77 A(10,18,19) 110.0808 -DE/DX = 0.0 ! ! A78 A(10,18,20) 107.4554 -DE/DX = 0.0 ! ! A79 A(10,18,21) 113.5619 -DE/DX = 0.0 ! ! A80 A(19,18,20) 106.4377 -DE/DX = 0.0 ! ! A81 A(19,18,21) 109.9452 -DE/DX = 0.0 ! ! A82 A(20,18,21) 109.0789 -DE/DX = 0.0 ! ! A83 A(3,21,18) 88.7964 -DE/DX = 0.0 ! ! A84 A(3,21,22) 158.1053 -DE/DX = 0.0 ! ! A85 A(6,21,18) 102.7296 -DE/DX = 0.0 ! ! A86 A(6,21,22) 147.6516 -DE/DX = 0.0 ! ! A87 A(6,21,23) 55.557 -DE/DX = 0.0 ! ! A88 A(13,21,18) 113.5619 -DE/DX = 0.0 ! ! A89 A(13,21,22) 107.4554 -DE/DX = 0.0 ! ! A90 A(13,21,23) 110.0808 -DE/DX = 0.0 ! ! A91 A(18,21,22) 109.0789 -DE/DX = 0.0 ! ! A92 A(18,21,23) 109.9452 -DE/DX = 0.0 ! ! A93 A(22,21,23) 106.4377 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3276 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 153.9759 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) -111.681 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -86.9596 -DE/DX = 0.0 ! ! D5 D(7,1,2,14) -134.8922 -DE/DX = 0.0 ! ! D6 D(7,1,2,18) -107.945 -DE/DX = 0.0 ! ! D7 D(7,1,2,19) -138.9186 -DE/DX = 0.0 ! ! D8 D(9,1,2,3) -179.0989 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) -25.4506 -DE/DX = 0.0 ! ! D10 D(9,1,2,10) 68.8925 -DE/DX = 0.0 ! ! D11 D(9,1,2,11) 93.6139 -DE/DX = 0.0 ! ! D12 D(9,1,2,14) 45.6813 -DE/DX = 0.0 ! ! D13 D(9,1,2,18) 72.6286 -DE/DX = 0.0 ! ! D14 D(9,1,2,19) 41.6549 -DE/DX = 0.0 ! ! D15 D(2,1,7,4) -0.5327 -DE/DX = 0.0 ! ! D16 D(9,1,7,4) 179.0134 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 151.7305 -DE/DX = 0.0 ! ! D19 D(1,2,3,12) -81.1769 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -106.7238 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -106.246 -DE/DX = 0.0 ! ! D22 D(1,2,3,21) -135.8658 -DE/DX = 0.0 ! ! D23 D(1,2,3,23) -158.3315 -DE/DX = 0.0 ! ! D24 D(5,2,3,4) -151.7305 -DE/DX = 0.0 ! ! D25 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D26 D(5,2,3,12) 127.0926 -DE/DX = 0.0 ! ! D27 D(5,2,3,13) 101.5457 -DE/DX = 0.0 ! ! D28 D(5,2,3,17) 102.0235 -DE/DX = 0.0 ! ! D29 D(5,2,3,21) 72.4037 -DE/DX = 0.0 ! ! D30 D(5,2,3,23) 49.938 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) 106.7238 -DE/DX = 0.0 ! ! D32 D(10,2,3,6) -101.5457 -DE/DX = 0.0 ! ! D33 D(10,2,3,12) 25.5469 -DE/DX = 0.0 ! ! D34 D(10,2,3,13) 0.0 -DE/DX = 0.0 ! ! D35 D(10,2,3,17) 0.4778 -DE/DX = 0.0 ! ! D36 D(10,2,3,21) -29.142 -DE/DX = 0.0 ! ! D37 D(10,2,3,23) -51.6077 -DE/DX = 0.0 ! ! D38 D(11,2,3,4) 81.1769 -DE/DX = 0.0 ! ! D39 D(11,2,3,6) -127.0926 -DE/DX = 0.0 ! ! D40 D(11,2,3,12) 0.0 -DE/DX = 0.0 ! ! D41 D(11,2,3,13) -25.5469 -DE/DX = 0.0 ! ! D42 D(11,2,3,17) -25.0692 -DE/DX = 0.0 ! ! D43 D(11,2,3,21) -54.689 -DE/DX = 0.0 ! ! D44 D(11,2,3,23) -77.1546 -DE/DX = 0.0 ! ! D45 D(14,2,3,4) 106.246 -DE/DX = 0.0 ! ! D46 D(14,2,3,6) -102.0235 -DE/DX = 0.0 ! ! D47 D(14,2,3,12) 25.0692 -DE/DX = 0.0 ! ! D48 D(14,2,3,13) -0.4778 -DE/DX = 0.0 ! ! D49 D(14,2,3,17) 0.0 -DE/DX = 0.0 ! ! D50 D(14,2,3,21) -29.6198 -DE/DX = 0.0 ! ! D51 D(14,2,3,23) -52.0855 -DE/DX = 0.0 ! ! D52 D(18,2,3,4) 135.8658 -DE/DX = 0.0 ! ! D53 D(18,2,3,6) -72.4037 -DE/DX = 0.0 ! ! D54 D(18,2,3,12) 54.689 -DE/DX = 0.0 ! ! D55 D(18,2,3,13) 29.142 -DE/DX = 0.0 ! ! D56 D(18,2,3,17) 29.6198 -DE/DX = 0.0 ! ! D57 D(18,2,3,21) 0.0 -DE/DX = 0.0 ! ! D58 D(18,2,3,23) -22.4657 -DE/DX = 0.0 ! ! D59 D(19,2,3,4) 158.3315 -DE/DX = 0.0 ! ! D60 D(19,2,3,6) -49.938 -DE/DX = 0.0 ! ! D61 D(19,2,3,12) 77.1546 -DE/DX = 0.0 ! ! D62 D(19,2,3,13) 51.6077 -DE/DX = 0.0 ! ! D63 D(19,2,3,17) 52.0855 -DE/DX = 0.0 ! ! D64 D(19,2,3,21) 22.4657 -DE/DX = 0.0 ! ! D65 D(19,2,3,23) 0.0 -DE/DX = 0.0 ! ! D66 D(1,2,11,12) 107.2077 -DE/DX = 0.0 ! ! D67 D(1,2,11,15) -18.033 -DE/DX = 0.0 ! ! D68 D(3,2,11,12) 0.0 -DE/DX = 0.0 ! ! D69 D(3,2,11,15) -125.2407 -DE/DX = 0.0 ! ! D70 D(5,2,11,12) -132.4367 -DE/DX = 0.0 ! ! D71 D(5,2,11,15) 102.3226 -DE/DX = 0.0 ! ! D72 D(14,2,11,12) -155.4595 -DE/DX = 0.0 ! ! D73 D(14,2,11,15) 79.2999 -DE/DX = 0.0 ! ! D74 D(18,2,11,12) -91.5588 -DE/DX = 0.0 ! ! D75 D(18,2,11,15) 143.2005 -DE/DX = 0.0 ! ! D76 D(19,2,11,12) -99.5702 -DE/DX = 0.0 ! ! D77 D(19,2,11,15) 135.1891 -DE/DX = 0.0 ! ! D78 D(1,2,18,20) -30.8046 -DE/DX = 0.0 ! ! D79 D(1,2,18,21) 114.7302 -DE/DX = 0.0 ! ! D80 D(3,2,18,20) -145.5348 -DE/DX = 0.0 ! ! D81 D(3,2,18,21) 0.0 -DE/DX = 0.0 ! ! D82 D(11,2,18,20) -56.5325 -DE/DX = 0.0 ! ! D83 D(11,2,18,21) 89.0023 -DE/DX = 0.0 ! ! D84 D(14,2,18,20) 5.8962 -DE/DX = 0.0 ! ! D85 D(14,2,18,21) 151.431 -DE/DX = 0.0 ! ! D86 D(2,3,4,7) -0.3276 -DE/DX = 0.0 ! ! D87 D(2,3,4,8) 179.0989 -DE/DX = 0.0 ! ! D88 D(6,3,4,7) -153.9759 -DE/DX = 0.0 ! ! D89 D(6,3,4,8) 25.4506 -DE/DX = 0.0 ! ! D90 D(12,3,4,7) 86.9596 -DE/DX = 0.0 ! ! D91 D(12,3,4,8) -93.6139 -DE/DX = 0.0 ! ! D92 D(13,3,4,7) 111.681 -DE/DX = 0.0 ! ! D93 D(13,3,4,8) -68.8925 -DE/DX = 0.0 ! ! D94 D(17,3,4,7) 134.8922 -DE/DX = 0.0 ! ! D95 D(17,3,4,8) -45.6813 -DE/DX = 0.0 ! ! D96 D(21,3,4,7) 107.945 -DE/DX = 0.0 ! ! D97 D(21,3,4,8) -72.6286 -DE/DX = 0.0 ! ! D98 D(23,3,4,7) 138.9186 -DE/DX = 0.0 ! ! D99 D(23,3,4,8) -41.6549 -DE/DX = 0.0 ! ! D100 D(2,3,12,11) 0.0 -DE/DX = 0.0 ! ! D101 D(2,3,12,16) 125.2407 -DE/DX = 0.0 ! ! D102 D(4,3,12,11) -107.2077 -DE/DX = 0.0 ! ! D103 D(4,3,12,16) 18.033 -DE/DX = 0.0 ! ! D104 D(6,3,12,11) 132.4367 -DE/DX = 0.0 ! ! D105 D(6,3,12,16) -102.3226 -DE/DX = 0.0 ! ! D106 D(17,3,12,11) 155.4595 -DE/DX = 0.0 ! ! D107 D(17,3,12,16) -79.2999 -DE/DX = 0.0 ! ! D108 D(21,3,12,11) 91.5588 -DE/DX = 0.0 ! ! D109 D(21,3,12,16) -143.2005 -DE/DX = 0.0 ! ! D110 D(23,3,12,11) 99.5702 -DE/DX = 0.0 ! ! D111 D(23,3,12,16) -135.1891 -DE/DX = 0.0 ! ! D112 D(2,3,21,18) 0.0 -DE/DX = 0.0 ! ! D113 D(2,3,21,22) 145.5348 -DE/DX = 0.0 ! ! D114 D(4,3,21,18) -114.7302 -DE/DX = 0.0 ! ! D115 D(4,3,21,22) 30.8046 -DE/DX = 0.0 ! ! D116 D(12,3,21,18) -89.0023 -DE/DX = 0.0 ! ! D117 D(12,3,21,22) 56.5325 -DE/DX = 0.0 ! ! D118 D(17,3,21,18) -151.431 -DE/DX = 0.0 ! ! D119 D(17,3,21,22) -5.8962 -DE/DX = 0.0 ! ! D120 D(3,4,7,1) 0.5327 -DE/DX = 0.0 ! ! D121 D(8,4,7,1) -179.0134 -DE/DX = 0.0 ! ! D122 D(2,5,10,18) 115.2512 -DE/DX = 0.0 ! ! D123 D(3,6,13,21) -115.2512 -DE/DX = 0.0 ! ! D124 D(5,10,11,12) 68.7309 -DE/DX = 0.0 ! ! D125 D(5,10,11,15) -101.5517 -DE/DX = 0.0 ! ! D126 D(14,10,11,12) 169.2274 -DE/DX = 0.0 ! ! D127 D(14,10,11,15) -1.0552 -DE/DX = 0.0 ! ! D128 D(18,10,11,12) -33.6757 -DE/DX = 0.0 ! ! D129 D(18,10,11,15) 156.0417 -DE/DX = 0.0 ! ! D130 D(11,10,18,19) 155.967 -DE/DX = 0.0 ! ! D131 D(11,10,18,20) -88.5157 -DE/DX = 0.0 ! ! D132 D(11,10,18,21) 32.2109 -DE/DX = 0.0 ! ! D133 D(14,10,18,19) -46.1151 -DE/DX = 0.0 ! ! D134 D(14,10,18,20) 69.4022 -DE/DX = 0.0 ! ! D135 D(14,10,18,21) -169.8712 -DE/DX = 0.0 ! ! D136 D(2,11,12,3) 0.0 -DE/DX = 0.0 ! ! D137 D(2,11,12,13) 46.4003 -DE/DX = 0.0 ! ! D138 D(2,11,12,16) -123.9223 -DE/DX = 0.0 ! ! D139 D(10,11,12,3) -46.4003 -DE/DX = 0.0 ! ! D140 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D141 D(10,11,12,16) -170.3226 -DE/DX = 0.0 ! ! D142 D(15,11,12,3) 123.9223 -DE/DX = 0.0 ! ! D143 D(15,11,12,13) 170.3226 -DE/DX = 0.0 ! ! D144 D(15,11,12,16) 0.0 -DE/DX = 0.0 ! ! D145 D(11,12,13,6) -68.7309 -DE/DX = 0.0 ! ! D146 D(11,12,13,17) -169.2274 -DE/DX = 0.0 ! ! D147 D(11,12,13,21) 33.6757 -DE/DX = 0.0 ! ! D148 D(16,12,13,6) 101.5517 -DE/DX = 0.0 ! ! D149 D(16,12,13,17) 1.0552 -DE/DX = 0.0 ! ! D150 D(16,12,13,21) -156.0417 -DE/DX = 0.0 ! ! D151 D(12,13,21,18) -32.2109 -DE/DX = 0.0 ! ! D152 D(12,13,21,22) 88.5157 -DE/DX = 0.0 ! ! D153 D(12,13,21,23) -155.967 -DE/DX = 0.0 ! ! D154 D(17,13,21,18) 169.8712 -DE/DX = 0.0 ! ! D155 D(17,13,21,22) -69.4022 -DE/DX = 0.0 ! ! D156 D(17,13,21,23) 46.1151 -DE/DX = 0.0 ! ! D157 D(2,18,21,3) 0.0 -DE/DX = 0.0 ! ! D158 D(2,18,21,6) 18.8751 -DE/DX = 0.0 ! ! D159 D(2,18,21,13) -47.2892 -DE/DX = 0.0 ! ! D160 D(2,18,21,22) -167.0975 -DE/DX = 0.0 ! ! D161 D(2,18,21,23) 76.5408 -DE/DX = 0.0 ! ! D162 D(5,18,21,3) -18.8751 -DE/DX = 0.0 ! ! D163 D(5,18,21,6) 0.0 -DE/DX = 0.0 ! ! D164 D(5,18,21,13) -66.1643 -DE/DX = 0.0 ! ! D165 D(5,18,21,22) 174.0274 -DE/DX = 0.0 ! ! D166 D(5,18,21,23) 57.6656 -DE/DX = 0.0 ! ! D167 D(10,18,21,3) 47.2892 -DE/DX = 0.0 ! ! D168 D(10,18,21,6) 66.1643 -DE/DX = 0.0 ! ! D169 D(10,18,21,13) 0.0 -DE/DX = 0.0 ! ! D170 D(10,18,21,22) -119.8083 -DE/DX = 0.0 ! ! D171 D(10,18,21,23) 123.8299 -DE/DX = 0.0 ! ! D172 D(19,18,21,3) -76.5408 -DE/DX = 0.0 ! ! D173 D(19,18,21,6) -57.6656 -DE/DX = 0.0 ! ! D174 D(19,18,21,13) -123.8299 -DE/DX = 0.0 ! ! D175 D(19,18,21,22) 116.3618 -DE/DX = 0.0 ! ! D176 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D177 D(20,18,21,3) 167.0975 -DE/DX = 0.0 ! ! D178 D(20,18,21,6) -174.0274 -DE/DX = 0.0 ! ! D179 D(20,18,21,13) 119.8083 -DE/DX = 0.0 ! ! D180 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D181 D(20,18,21,23) -116.3618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467000 -1.139600 -0.243300 2 6 0 0.277300 -0.704200 -1.026200 3 6 0 0.277300 0.704200 -1.026200 4 6 0 1.467000 1.139600 -0.243300 5 1 0 -0.142200 -1.348900 -1.802600 6 1 0 -0.142200 1.348900 -1.802600 7 8 0 2.154900 0.000000 0.218500 8 8 0 1.949500 2.219600 0.057900 9 8 0 1.949500 -2.219600 0.057900 10 6 0 -1.303500 -1.357300 0.296900 11 6 0 -0.846100 -0.698600 1.436100 12 6 0 -0.846100 0.698600 1.436100 13 6 0 -1.303500 1.357300 0.296900 14 1 0 -1.153400 -2.444300 0.191700 15 1 0 -0.349000 -1.254400 2.245600 16 1 0 -0.349000 1.254400 2.245600 17 1 0 -1.153400 2.444300 0.191700 18 6 0 -2.401700 -0.761500 -0.515800 19 1 0 -2.352500 -1.144400 -1.569800 20 1 0 -3.376300 -1.129600 -0.088200 21 6 0 -2.401700 0.761500 -0.515800 22 1 0 -3.376300 1.129600 -0.088200 23 1 0 -2.352500 1.144400 -1.569800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489259 0.000000 3 C 2.329789 1.408400 0.000000 4 C 2.279200 2.329789 1.489259 0.000000 5 H 2.250499 1.092893 2.234725 3.348667 0.000000 6 H 3.348667 2.234725 1.092893 2.250499 2.697800 7 O 1.408955 2.360203 2.360203 1.408955 3.343807 8 O 3.407015 3.538380 2.503590 1.220626 4.535511 9 O 1.220626 2.503590 3.538380 3.407015 2.931687 10 C 2.831056 2.162420 2.915357 3.768554 2.399289 11 C 2.892282 2.706470 3.048409 3.398499 3.377505 12 C 3.398499 3.048409 2.706470 2.892282 3.895755 13 C 3.768554 2.915357 2.162420 2.831056 3.616633 14 H 2.959386 2.560885 3.666502 4.460948 2.489911 15 H 3.083125 3.376336 3.864329 3.901758 4.054580 16 H 3.901758 3.864329 3.376336 3.083125 4.817454 17 H 4.460948 3.666502 2.560885 2.959386 4.403195 18 C 3.896672 2.727789 3.096098 4.319176 2.665752 19 H 4.043291 2.721236 3.260164 4.643796 2.231914 20 H 4.845793 3.795998 4.194217 5.350783 3.666969 21 C 4.319176 3.096098 2.727789 3.896672 3.348878 22 H 5.350783 4.194217 3.795998 4.845793 4.420581 23 H 4.643796 3.260164 2.721236 4.043291 3.340085 6 7 8 9 10 6 H 0.000000 7 O 3.343807 0.000000 8 O 2.931687 2.234861 0.000000 9 O 4.535511 2.234861 4.439200 0.000000 10 C 3.616633 3.716038 4.840800 3.373824 0.000000 11 C 3.895755 3.313094 4.269743 3.468178 1.393154 12 C 3.377505 3.313094 3.468178 4.269743 2.394518 13 C 2.399289 3.716038 3.373824 4.840800 2.714600 14 H 4.403195 4.113413 5.603379 3.113901 1.102346 15 H 4.817454 3.457191 4.705083 3.316737 2.172347 16 H 4.054580 3.457191 3.316737 4.705083 3.395509 17 H 2.489911 4.113413 3.113901 5.603379 3.806016 18 C 3.348878 4.677786 5.305566 4.624730 1.490470 19 H 3.340085 4.982401 5.698518 4.723629 2.151812 20 H 4.420581 5.653692 6.293062 5.438161 2.120530 21 C 2.665752 4.677786 4.624730 5.305566 2.521079 22 H 3.666969 5.653692 5.438161 6.293062 3.260287 23 H 2.231914 4.982401 4.723629 5.698518 3.292943 11 12 13 14 15 11 C 0.000000 12 C 1.397200 0.000000 13 C 2.394518 1.393154 0.000000 14 H 2.165741 3.394228 3.806016 0.000000 15 H 1.100596 2.171775 3.395509 2.506277 0.000000 16 H 2.171775 1.100596 2.172347 4.306500 2.508800 17 H 3.394228 2.165741 1.102346 4.888600 4.306500 18 C 2.496750 2.891660 2.521079 2.211476 3.475897 19 H 3.391668 3.834231 3.292943 2.496090 4.310846 20 H 2.985157 3.473862 3.260287 2.597704 3.824492 21 C 2.891660 2.496750 1.490470 3.512259 3.987826 22 H 3.473862 2.985157 2.120530 4.218103 4.504955 23 H 3.834231 3.391668 2.151812 4.173666 4.932092 16 17 18 19 20 16 H 0.000000 17 H 2.506277 0.000000 18 C 3.987826 3.512259 0.000000 19 H 4.932092 4.173666 1.122475 0.000000 20 H 4.504955 4.218103 1.126137 1.800979 0.000000 21 C 3.475897 2.211476 1.523000 2.178484 2.170011 22 H 3.824492 2.597704 2.170011 2.900755 2.259200 23 H 4.310846 2.496090 2.178484 2.288800 2.900755 21 22 23 21 C 0.000000 22 H 1.126137 0.000000 23 H 1.122475 1.800979 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243302 -1.466996 1.139600 2 6 0 -1.026202 -0.277296 0.704200 3 6 0 -1.026202 -0.277296 -0.704200 4 6 0 -0.243302 -1.466996 -1.139600 5 1 0 -1.802602 0.142204 1.348900 6 1 0 -1.802602 0.142204 -1.348900 7 8 0 0.218498 -2.154896 0.000000 8 8 0 0.057898 -1.949496 -2.219600 9 8 0 0.057898 -1.949496 2.219600 10 6 0 0.296898 1.303504 1.357300 11 6 0 1.436098 0.846104 0.698600 12 6 0 1.436098 0.846104 -0.698600 13 6 0 0.296898 1.303504 -1.357300 14 1 0 0.191698 1.153404 2.444300 15 1 0 2.245598 0.349004 1.254400 16 1 0 2.245598 0.349004 -1.254400 17 1 0 0.191698 1.153404 -2.444300 18 6 0 -0.515802 2.401704 0.761500 19 1 0 -1.569802 2.352504 1.144400 20 1 0 -0.088202 3.376304 1.129600 21 6 0 -0.515802 2.401704 -0.761500 22 1 0 -0.088202 3.376304 -1.129600 23 1 0 -1.569802 2.352504 -1.144400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577721 0.8580896 0.6509482 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C10H10O3|JM3109|15-Dec-2011|0||# opt f req am1 geom=connectivity||Title Card Required||0,1|C,1.467,-1.1396,-0 .2433|C,0.2773,-0.7042,-1.0262|C,0.2773,0.7042,-1.0262|C,1.467,1.1396, -0.2433|H,-0.1422,-1.3489,-1.8026|H,-0.1422,1.3489,-1.8026|O,2.1549,0. ,0.2185|O,1.9495,2.2196,0.0579|O,1.9495,-2.2196,0.0579|C,-1.3035,-1.35 73,0.2969|C,-0.8461,-0.6986,1.4361|C,-0.8461,0.6986,1.4361|C,-1.3035,1 .3573,0.2969|H,-1.1534,-2.4443,0.1917|H,-0.349,-1.2544,2.2456|H,-0.349 ,1.2544,2.2456|H,-1.1534,2.4443,0.1917|C,-2.4017,-0.7615,-0.5158|H,-2. 3525,-1.1444,-1.5698|H,-3.3763,-1.1296,-0.0882|C,-2.4017,0.7615,-0.515 8|H,-3.3763,1.1296,-0.0882|H,-2.3525,1.1444,-1.5698||Version=IA32W-G09 RevB.01|State=1-A'|HF=-0.0515047|RMSD=4.394e-009|RMSF=4.724e-005|Dipol e=-2.304537,0.,-0.7585381|PG=CS [SG(O1),X(C10H10O2)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 14:17:50 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\endo1.chk Charge = 0 Multiplicity = 1 C,0,1.467,-1.1396,-0.2433 C,0,0.2773,-0.7042,-1.0262 C,0,0.2773,0.7042,-1.0262 C,0,1.467,1.1396,-0.2433 H,0,-0.1422,-1.3489,-1.8026 H,0,-0.1422,1.3489,-1.8026 O,0,2.1549,0.,0.2185 O,0,1.9495,2.2196,0.0579 O,0,1.9495,-2.2196,0.0579 C,0,-1.3035,-1.3573,0.2969 C,0,-0.8461,-0.6986,1.4361 C,0,-0.8461,0.6986,1.4361 C,0,-1.3035,1.3573,0.2969 H,0,-1.1534,-2.4443,0.1917 H,0,-0.349,-1.2544,2.2456 H,0,-0.349,1.2544,2.2456 H,0,-1.1534,2.4443,0.1917 C,0,-2.4017,-0.7615,-0.5158 H,0,-2.3525,-1.1444,-1.5698 H,0,-3.3763,-1.1296,-0.0882 C,0,-2.4017,0.7615,-0.5158 H,0,-3.3763,1.1296,-0.0882 H,0,-2.3525,1.1444,-1.5698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4893 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.409 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4084 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1624 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.7065 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.5609 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.7278 calculate D2E/DX2 analytically ! ! R10 R(2,19) 2.7212 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4893 calculate D2E/DX2 analytically ! ! R12 R(3,6) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.7065 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.1624 calculate D2E/DX2 analytically ! ! R15 R(3,17) 2.5609 calculate D2E/DX2 analytically ! ! R16 R(3,21) 2.7278 calculate D2E/DX2 analytically ! ! R17 R(3,23) 2.7212 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.409 calculate D2E/DX2 analytically ! ! R19 R(4,8) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.3993 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.6658 calculate D2E/DX2 analytically ! ! R22 R(6,13) 2.3993 calculate D2E/DX2 analytically ! ! R23 R(6,21) 2.6658 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3932 calculate D2E/DX2 analytically ! ! R25 R(10,14) 1.1023 calculate D2E/DX2 analytically ! ! R26 R(10,18) 1.4905 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.3972 calculate D2E/DX2 analytically ! ! R28 R(11,15) 1.1006 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.3932 calculate D2E/DX2 analytically ! ! R30 R(12,16) 1.1006 calculate D2E/DX2 analytically ! ! R31 R(13,17) 1.1023 calculate D2E/DX2 analytically ! ! R32 R(13,21) 1.4905 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.1225 calculate D2E/DX2 analytically ! ! R34 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R35 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R36 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R37 R(21,23) 1.1225 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0178 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.7631 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 116.217 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9993 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.5062 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 100.0225 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 81.6003 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 89.8643 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 132.8484 calculate D2E/DX2 analytically ! ! A10 A(1,2,19) 146.0713 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 126.1501 calculate D2E/DX2 analytically ! ! A12 A(3,2,10) 107.5791 calculate D2E/DX2 analytically ! ! A13 A(3,2,11) 89.8814 calculate D2E/DX2 analytically ! ! A14 A(3,2,14) 132.8039 calculate D2E/DX2 analytically ! ! A15 A(3,2,18) 91.2036 calculate D2E/DX2 analytically ! ! A16 A(3,2,19) 99.3093 calculate D2E/DX2 analytically ! ! A17 A(5,2,11) 119.2231 calculate D2E/DX2 analytically ! ! A18 A(5,2,14) 73.8935 calculate D2E/DX2 analytically ! ! A19 A(5,2,19) 52.5345 calculate D2E/DX2 analytically ! ! A20 A(10,2,19) 50.7208 calculate D2E/DX2 analytically ! ! A21 A(11,2,14) 48.4586 calculate D2E/DX2 analytically ! ! A22 A(11,2,18) 54.7011 calculate D2E/DX2 analytically ! ! A23 A(11,2,19) 77.3463 calculate D2E/DX2 analytically ! ! A24 A(14,2,18) 49.3119 calculate D2E/DX2 analytically ! ! A25 A(14,2,19) 56.3019 calculate D2E/DX2 analytically ! ! A26 A(2,3,4) 106.9993 calculate D2E/DX2 analytically ! ! A27 A(2,3,6) 126.1501 calculate D2E/DX2 analytically ! ! A28 A(2,3,12) 89.8814 calculate D2E/DX2 analytically ! ! A29 A(2,3,13) 107.5791 calculate D2E/DX2 analytically ! ! A30 A(2,3,17) 132.8039 calculate D2E/DX2 analytically ! ! A31 A(2,3,21) 91.2036 calculate D2E/DX2 analytically ! ! A32 A(2,3,23) 99.3093 calculate D2E/DX2 analytically ! ! A33 A(4,3,6) 120.5062 calculate D2E/DX2 analytically ! ! A34 A(4,3,12) 81.6003 calculate D2E/DX2 analytically ! ! A35 A(4,3,13) 100.0225 calculate D2E/DX2 analytically ! ! A36 A(4,3,17) 89.8643 calculate D2E/DX2 analytically ! ! A37 A(4,3,21) 132.8484 calculate D2E/DX2 analytically ! ! A38 A(4,3,23) 146.0713 calculate D2E/DX2 analytically ! ! A39 A(6,3,12) 119.2231 calculate D2E/DX2 analytically ! ! A40 A(6,3,17) 73.8935 calculate D2E/DX2 analytically ! ! A41 A(6,3,23) 52.5345 calculate D2E/DX2 analytically ! ! A42 A(12,3,17) 48.4586 calculate D2E/DX2 analytically ! ! A43 A(12,3,21) 54.7011 calculate D2E/DX2 analytically ! ! A44 A(12,3,23) 77.3463 calculate D2E/DX2 analytically ! ! A45 A(13,3,23) 50.7208 calculate D2E/DX2 analytically ! ! A46 A(17,3,21) 49.3119 calculate D2E/DX2 analytically ! ! A47 A(17,3,23) 56.3019 calculate D2E/DX2 analytically ! ! A48 A(3,4,7) 109.0178 calculate D2E/DX2 analytically ! ! A49 A(3,4,8) 134.7631 calculate D2E/DX2 analytically ! ! A50 A(7,4,8) 116.217 calculate D2E/DX2 analytically ! ! A51 A(1,7,4) 107.9629 calculate D2E/DX2 analytically ! ! A52 A(5,10,11) 123.7088 calculate D2E/DX2 analytically ! ! A53 A(5,10,14) 81.607 calculate D2E/DX2 analytically ! ! A54 A(11,10,14) 119.971 calculate D2E/DX2 analytically ! ! A55 A(11,10,18) 119.9192 calculate D2E/DX2 analytically ! ! A56 A(14,10,18) 116.2614 calculate D2E/DX2 analytically ! ! A57 A(2,11,12) 90.1186 calculate D2E/DX2 analytically ! ! A58 A(2,11,15) 118.7268 calculate D2E/DX2 analytically ! ! A59 A(10,11,12) 118.217 calculate D2E/DX2 analytically ! ! A60 A(10,11,15) 120.7276 calculate D2E/DX2 analytically ! ! A61 A(12,11,15) 120.3313 calculate D2E/DX2 analytically ! ! A62 A(3,12,11) 90.1186 calculate D2E/DX2 analytically ! ! A63 A(3,12,16) 118.7268 calculate D2E/DX2 analytically ! ! A64 A(11,12,13) 118.217 calculate D2E/DX2 analytically ! ! A65 A(11,12,16) 120.3313 calculate D2E/DX2 analytically ! ! A66 A(13,12,16) 120.7276 calculate D2E/DX2 analytically ! ! A67 A(6,13,12) 123.7088 calculate D2E/DX2 analytically ! ! A68 A(6,13,17) 81.607 calculate D2E/DX2 analytically ! ! A69 A(12,13,17) 119.971 calculate D2E/DX2 analytically ! ! A70 A(12,13,21) 119.9192 calculate D2E/DX2 analytically ! ! A71 A(17,13,21) 116.2614 calculate D2E/DX2 analytically ! ! A72 A(2,18,20) 158.1053 calculate D2E/DX2 analytically ! ! A73 A(2,18,21) 88.7964 calculate D2E/DX2 analytically ! ! A74 A(5,18,19) 55.557 calculate D2E/DX2 analytically ! ! A75 A(5,18,20) 147.6516 calculate D2E/DX2 analytically ! ! A76 A(5,18,21) 102.7296 calculate D2E/DX2 analytically ! ! A77 A(10,18,19) 110.0808 calculate D2E/DX2 analytically ! ! A78 A(10,18,20) 107.4554 calculate D2E/DX2 analytically ! ! A79 A(10,18,21) 113.5619 calculate D2E/DX2 analytically ! ! A80 A(19,18,20) 106.4377 calculate D2E/DX2 analytically ! ! A81 A(19,18,21) 109.9452 calculate D2E/DX2 analytically ! ! A82 A(20,18,21) 109.0789 calculate D2E/DX2 analytically ! ! A83 A(3,21,18) 88.7964 calculate D2E/DX2 analytically ! ! A84 A(3,21,22) 158.1053 calculate D2E/DX2 analytically ! ! A85 A(6,21,18) 102.7296 calculate D2E/DX2 analytically ! ! A86 A(6,21,22) 147.6516 calculate D2E/DX2 analytically ! ! A87 A(6,21,23) 55.557 calculate D2E/DX2 analytically ! ! A88 A(13,21,18) 113.5619 calculate D2E/DX2 analytically ! ! A89 A(13,21,22) 107.4554 calculate D2E/DX2 analytically ! ! A90 A(13,21,23) 110.0808 calculate D2E/DX2 analytically ! ! A91 A(18,21,22) 109.0789 calculate D2E/DX2 analytically ! ! A92 A(18,21,23) 109.9452 calculate D2E/DX2 analytically ! ! A93 A(22,21,23) 106.4377 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.3276 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 153.9759 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) -111.681 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -86.9596 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,14) -134.8922 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,18) -107.945 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,19) -138.9186 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,3) -179.0989 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,5) -25.4506 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,10) 68.8925 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,11) 93.6139 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,14) 45.6813 calculate D2E/DX2 analytically ! ! D13 D(9,1,2,18) 72.6286 calculate D2E/DX2 analytically ! ! D14 D(9,1,2,19) 41.6549 calculate D2E/DX2 analytically ! ! D15 D(2,1,7,4) -0.5327 calculate D2E/DX2 analytically ! ! D16 D(9,1,7,4) 179.0134 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 151.7305 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,12) -81.1769 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -106.7238 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) -106.246 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,21) -135.8658 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,23) -158.3315 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,4) -151.7305 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,12) 127.0926 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,13) 101.5457 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,17) 102.0235 calculate D2E/DX2 analytically ! ! D29 D(5,2,3,21) 72.4037 calculate D2E/DX2 analytically ! ! D30 D(5,2,3,23) 49.938 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) 106.7238 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,6) -101.5457 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,12) 25.5469 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,17) 0.4778 calculate D2E/DX2 analytically ! ! D36 D(10,2,3,21) -29.142 calculate D2E/DX2 analytically ! ! D37 D(10,2,3,23) -51.6077 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,4) 81.1769 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,6) -127.0926 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,2,3,13) -25.5469 calculate D2E/DX2 analytically ! ! D42 D(11,2,3,17) -25.0692 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,21) -54.689 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,23) -77.1546 calculate D2E/DX2 analytically ! ! D45 D(14,2,3,4) 106.246 calculate D2E/DX2 analytically ! ! D46 D(14,2,3,6) -102.0235 calculate D2E/DX2 analytically ! ! D47 D(14,2,3,12) 25.0692 calculate D2E/DX2 analytically ! ! D48 D(14,2,3,13) -0.4778 calculate D2E/DX2 analytically ! ! D49 D(14,2,3,17) 0.0 calculate D2E/DX2 analytically ! ! D50 D(14,2,3,21) -29.6198 calculate D2E/DX2 analytically ! ! D51 D(14,2,3,23) -52.0855 calculate D2E/DX2 analytically ! ! D52 D(18,2,3,4) 135.8658 calculate D2E/DX2 analytically ! ! D53 D(18,2,3,6) -72.4037 calculate D2E/DX2 analytically ! ! D54 D(18,2,3,12) 54.689 calculate D2E/DX2 analytically ! ! D55 D(18,2,3,13) 29.142 calculate D2E/DX2 analytically ! ! D56 D(18,2,3,17) 29.6198 calculate D2E/DX2 analytically ! ! D57 D(18,2,3,21) 0.0 calculate D2E/DX2 analytically ! ! D58 D(18,2,3,23) -22.4657 calculate D2E/DX2 analytically ! ! D59 D(19,2,3,4) 158.3315 calculate D2E/DX2 analytically ! ! D60 D(19,2,3,6) -49.938 calculate D2E/DX2 analytically ! ! D61 D(19,2,3,12) 77.1546 calculate D2E/DX2 analytically ! ! D62 D(19,2,3,13) 51.6077 calculate D2E/DX2 analytically ! ! D63 D(19,2,3,17) 52.0855 calculate D2E/DX2 analytically ! ! D64 D(19,2,3,21) 22.4657 calculate D2E/DX2 analytically ! ! D65 D(19,2,3,23) 0.0 calculate D2E/DX2 analytically ! ! D66 D(1,2,11,12) 107.2077 calculate D2E/DX2 analytically ! ! D67 D(1,2,11,15) -18.033 calculate D2E/DX2 analytically ! ! D68 D(3,2,11,12) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,2,11,15) -125.2407 calculate D2E/DX2 analytically ! ! D70 D(5,2,11,12) -132.4367 calculate D2E/DX2 analytically ! ! D71 D(5,2,11,15) 102.3226 calculate D2E/DX2 analytically ! ! D72 D(14,2,11,12) -155.4595 calculate D2E/DX2 analytically ! ! D73 D(14,2,11,15) 79.2999 calculate D2E/DX2 analytically ! ! D74 D(18,2,11,12) -91.5588 calculate D2E/DX2 analytically ! ! D75 D(18,2,11,15) 143.2005 calculate D2E/DX2 analytically ! ! D76 D(19,2,11,12) -99.5702 calculate D2E/DX2 analytically ! ! D77 D(19,2,11,15) 135.1891 calculate D2E/DX2 analytically ! ! D78 D(1,2,18,20) -30.8046 calculate D2E/DX2 analytically ! ! D79 D(1,2,18,21) 114.7302 calculate D2E/DX2 analytically ! ! D80 D(3,2,18,20) -145.5348 calculate D2E/DX2 analytically ! ! D81 D(3,2,18,21) 0.0 calculate D2E/DX2 analytically ! ! D82 D(11,2,18,20) -56.5325 calculate D2E/DX2 analytically ! ! D83 D(11,2,18,21) 89.0023 calculate D2E/DX2 analytically ! ! D84 D(14,2,18,20) 5.8962 calculate D2E/DX2 analytically ! ! D85 D(14,2,18,21) 151.431 calculate D2E/DX2 analytically ! ! D86 D(2,3,4,7) -0.3276 calculate D2E/DX2 analytically ! ! D87 D(2,3,4,8) 179.0989 calculate D2E/DX2 analytically ! ! D88 D(6,3,4,7) -153.9759 calculate D2E/DX2 analytically ! ! D89 D(6,3,4,8) 25.4506 calculate D2E/DX2 analytically ! ! D90 D(12,3,4,7) 86.9596 calculate D2E/DX2 analytically ! ! D91 D(12,3,4,8) -93.6139 calculate D2E/DX2 analytically ! ! D92 D(13,3,4,7) 111.681 calculate D2E/DX2 analytically ! ! D93 D(13,3,4,8) -68.8925 calculate D2E/DX2 analytically ! ! D94 D(17,3,4,7) 134.8922 calculate D2E/DX2 analytically ! ! D95 D(17,3,4,8) -45.6813 calculate D2E/DX2 analytically ! ! D96 D(21,3,4,7) 107.945 calculate D2E/DX2 analytically ! ! D97 D(21,3,4,8) -72.6286 calculate D2E/DX2 analytically ! ! D98 D(23,3,4,7) 138.9186 calculate D2E/DX2 analytically ! ! D99 D(23,3,4,8) -41.6549 calculate D2E/DX2 analytically ! ! D100 D(2,3,12,11) 0.0 calculate D2E/DX2 analytically ! ! D101 D(2,3,12,16) 125.2407 calculate D2E/DX2 analytically ! ! D102 D(4,3,12,11) -107.2077 calculate D2E/DX2 analytically ! ! D103 D(4,3,12,16) 18.033 calculate D2E/DX2 analytically ! ! D104 D(6,3,12,11) 132.4367 calculate D2E/DX2 analytically ! ! D105 D(6,3,12,16) -102.3226 calculate D2E/DX2 analytically ! ! D106 D(17,3,12,11) 155.4595 calculate D2E/DX2 analytically ! ! D107 D(17,3,12,16) -79.2999 calculate D2E/DX2 analytically ! ! D108 D(21,3,12,11) 91.5588 calculate D2E/DX2 analytically ! ! D109 D(21,3,12,16) -143.2005 calculate D2E/DX2 analytically ! ! D110 D(23,3,12,11) 99.5702 calculate D2E/DX2 analytically ! ! D111 D(23,3,12,16) -135.1891 calculate D2E/DX2 analytically ! ! D112 D(2,3,21,18) 0.0 calculate D2E/DX2 analytically ! ! D113 D(2,3,21,22) 145.5348 calculate D2E/DX2 analytically ! ! D114 D(4,3,21,18) -114.7302 calculate D2E/DX2 analytically ! ! D115 D(4,3,21,22) 30.8046 calculate D2E/DX2 analytically ! ! D116 D(12,3,21,18) -89.0023 calculate D2E/DX2 analytically ! ! D117 D(12,3,21,22) 56.5325 calculate D2E/DX2 analytically ! ! D118 D(17,3,21,18) -151.431 calculate D2E/DX2 analytically ! ! D119 D(17,3,21,22) -5.8962 calculate D2E/DX2 analytically ! ! D120 D(3,4,7,1) 0.5327 calculate D2E/DX2 analytically ! ! D121 D(8,4,7,1) -179.0134 calculate D2E/DX2 analytically ! ! D122 D(2,5,10,18) 115.2512 calculate D2E/DX2 analytically ! ! D123 D(3,6,13,21) -115.2512 calculate D2E/DX2 analytically ! ! D124 D(5,10,11,12) 68.7309 calculate D2E/DX2 analytically ! ! D125 D(5,10,11,15) -101.5517 calculate D2E/DX2 analytically ! ! D126 D(14,10,11,12) 169.2274 calculate D2E/DX2 analytically ! ! D127 D(14,10,11,15) -1.0552 calculate D2E/DX2 analytically ! ! D128 D(18,10,11,12) -33.6757 calculate D2E/DX2 analytically ! ! D129 D(18,10,11,15) 156.0417 calculate D2E/DX2 analytically ! ! D130 D(11,10,18,19) 155.967 calculate D2E/DX2 analytically ! ! D131 D(11,10,18,20) -88.5157 calculate D2E/DX2 analytically ! ! D132 D(11,10,18,21) 32.2109 calculate D2E/DX2 analytically ! ! D133 D(14,10,18,19) -46.1151 calculate D2E/DX2 analytically ! ! D134 D(14,10,18,20) 69.4022 calculate D2E/DX2 analytically ! ! D135 D(14,10,18,21) -169.8712 calculate D2E/DX2 analytically ! ! D136 D(2,11,12,3) 0.0 calculate D2E/DX2 analytically ! ! D137 D(2,11,12,13) 46.4003 calculate D2E/DX2 analytically ! ! D138 D(2,11,12,16) -123.9223 calculate D2E/DX2 analytically ! ! D139 D(10,11,12,3) -46.4003 calculate D2E/DX2 analytically ! ! D140 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D141 D(10,11,12,16) -170.3226 calculate D2E/DX2 analytically ! ! D142 D(15,11,12,3) 123.9223 calculate D2E/DX2 analytically ! ! D143 D(15,11,12,13) 170.3226 calculate D2E/DX2 analytically ! ! D144 D(15,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D145 D(11,12,13,6) -68.7309 calculate D2E/DX2 analytically ! ! D146 D(11,12,13,17) -169.2274 calculate D2E/DX2 analytically ! ! D147 D(11,12,13,21) 33.6757 calculate D2E/DX2 analytically ! ! D148 D(16,12,13,6) 101.5517 calculate D2E/DX2 analytically ! ! D149 D(16,12,13,17) 1.0552 calculate D2E/DX2 analytically ! ! D150 D(16,12,13,21) -156.0417 calculate D2E/DX2 analytically ! ! D151 D(12,13,21,18) -32.2109 calculate D2E/DX2 analytically ! ! D152 D(12,13,21,22) 88.5157 calculate D2E/DX2 analytically ! ! D153 D(12,13,21,23) -155.967 calculate D2E/DX2 analytically ! ! D154 D(17,13,21,18) 169.8712 calculate D2E/DX2 analytically ! ! D155 D(17,13,21,22) -69.4022 calculate D2E/DX2 analytically ! ! D156 D(17,13,21,23) 46.1151 calculate D2E/DX2 analytically ! ! D157 D(2,18,21,3) 0.0 calculate D2E/DX2 analytically ! ! D158 D(2,18,21,6) 18.8751 calculate D2E/DX2 analytically ! ! D159 D(2,18,21,13) -47.2892 calculate D2E/DX2 analytically ! ! D160 D(2,18,21,22) -167.0975 calculate D2E/DX2 analytically ! ! D161 D(2,18,21,23) 76.5408 calculate D2E/DX2 analytically ! ! D162 D(5,18,21,3) -18.8751 calculate D2E/DX2 analytically ! ! D163 D(5,18,21,6) 0.0 calculate D2E/DX2 analytically ! ! D164 D(5,18,21,13) -66.1643 calculate D2E/DX2 analytically ! ! D165 D(5,18,21,22) 174.0274 calculate D2E/DX2 analytically ! ! D166 D(5,18,21,23) 57.6656 calculate D2E/DX2 analytically ! ! D167 D(10,18,21,3) 47.2892 calculate D2E/DX2 analytically ! ! D168 D(10,18,21,6) 66.1643 calculate D2E/DX2 analytically ! ! D169 D(10,18,21,13) 0.0 calculate D2E/DX2 analytically ! ! D170 D(10,18,21,22) -119.8083 calculate D2E/DX2 analytically ! ! D171 D(10,18,21,23) 123.8299 calculate D2E/DX2 analytically ! ! D172 D(19,18,21,3) -76.5408 calculate D2E/DX2 analytically ! ! D173 D(19,18,21,6) -57.6656 calculate D2E/DX2 analytically ! ! D174 D(19,18,21,13) -123.8299 calculate D2E/DX2 analytically ! ! D175 D(19,18,21,22) 116.3618 calculate D2E/DX2 analytically ! ! D176 D(19,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D177 D(20,18,21,3) 167.0975 calculate D2E/DX2 analytically ! ! D178 D(20,18,21,6) -174.0274 calculate D2E/DX2 analytically ! ! D179 D(20,18,21,13) 119.8083 calculate D2E/DX2 analytically ! ! D180 D(20,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D181 D(20,18,21,23) -116.3618 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467000 -1.139600 -0.243300 2 6 0 0.277300 -0.704200 -1.026200 3 6 0 0.277300 0.704200 -1.026200 4 6 0 1.467000 1.139600 -0.243300 5 1 0 -0.142200 -1.348900 -1.802600 6 1 0 -0.142200 1.348900 -1.802600 7 8 0 2.154900 0.000000 0.218500 8 8 0 1.949500 2.219600 0.057900 9 8 0 1.949500 -2.219600 0.057900 10 6 0 -1.303500 -1.357300 0.296900 11 6 0 -0.846100 -0.698600 1.436100 12 6 0 -0.846100 0.698600 1.436100 13 6 0 -1.303500 1.357300 0.296900 14 1 0 -1.153400 -2.444300 0.191700 15 1 0 -0.349000 -1.254400 2.245600 16 1 0 -0.349000 1.254400 2.245600 17 1 0 -1.153400 2.444300 0.191700 18 6 0 -2.401700 -0.761500 -0.515800 19 1 0 -2.352500 -1.144400 -1.569800 20 1 0 -3.376300 -1.129600 -0.088200 21 6 0 -2.401700 0.761500 -0.515800 22 1 0 -3.376300 1.129600 -0.088200 23 1 0 -2.352500 1.144400 -1.569800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489259 0.000000 3 C 2.329789 1.408400 0.000000 4 C 2.279200 2.329789 1.489259 0.000000 5 H 2.250499 1.092893 2.234725 3.348667 0.000000 6 H 3.348667 2.234725 1.092893 2.250499 2.697800 7 O 1.408955 2.360203 2.360203 1.408955 3.343807 8 O 3.407015 3.538380 2.503590 1.220626 4.535511 9 O 1.220626 2.503590 3.538380 3.407015 2.931687 10 C 2.831056 2.162420 2.915357 3.768554 2.399289 11 C 2.892282 2.706470 3.048409 3.398499 3.377505 12 C 3.398499 3.048409 2.706470 2.892282 3.895755 13 C 3.768554 2.915357 2.162420 2.831056 3.616633 14 H 2.959386 2.560885 3.666502 4.460948 2.489911 15 H 3.083125 3.376336 3.864329 3.901758 4.054580 16 H 3.901758 3.864329 3.376336 3.083125 4.817454 17 H 4.460948 3.666502 2.560885 2.959386 4.403195 18 C 3.896672 2.727789 3.096098 4.319176 2.665752 19 H 4.043291 2.721236 3.260164 4.643796 2.231914 20 H 4.845793 3.795998 4.194217 5.350783 3.666969 21 C 4.319176 3.096098 2.727789 3.896672 3.348878 22 H 5.350783 4.194217 3.795998 4.845793 4.420581 23 H 4.643796 3.260164 2.721236 4.043291 3.340085 6 7 8 9 10 6 H 0.000000 7 O 3.343807 0.000000 8 O 2.931687 2.234861 0.000000 9 O 4.535511 2.234861 4.439200 0.000000 10 C 3.616633 3.716038 4.840800 3.373824 0.000000 11 C 3.895755 3.313094 4.269743 3.468178 1.393154 12 C 3.377505 3.313094 3.468178 4.269743 2.394518 13 C 2.399289 3.716038 3.373824 4.840800 2.714600 14 H 4.403195 4.113413 5.603379 3.113901 1.102346 15 H 4.817454 3.457191 4.705083 3.316737 2.172347 16 H 4.054580 3.457191 3.316737 4.705083 3.395509 17 H 2.489911 4.113413 3.113901 5.603379 3.806016 18 C 3.348878 4.677786 5.305566 4.624730 1.490470 19 H 3.340085 4.982401 5.698518 4.723629 2.151812 20 H 4.420581 5.653692 6.293062 5.438161 2.120530 21 C 2.665752 4.677786 4.624730 5.305566 2.521079 22 H 3.666969 5.653692 5.438161 6.293062 3.260287 23 H 2.231914 4.982401 4.723629 5.698518 3.292943 11 12 13 14 15 11 C 0.000000 12 C 1.397200 0.000000 13 C 2.394518 1.393154 0.000000 14 H 2.165741 3.394228 3.806016 0.000000 15 H 1.100596 2.171775 3.395509 2.506277 0.000000 16 H 2.171775 1.100596 2.172347 4.306500 2.508800 17 H 3.394228 2.165741 1.102346 4.888600 4.306500 18 C 2.496750 2.891660 2.521079 2.211476 3.475897 19 H 3.391668 3.834231 3.292943 2.496090 4.310846 20 H 2.985157 3.473862 3.260287 2.597704 3.824492 21 C 2.891660 2.496750 1.490470 3.512259 3.987826 22 H 3.473862 2.985157 2.120530 4.218103 4.504955 23 H 3.834231 3.391668 2.151812 4.173666 4.932092 16 17 18 19 20 16 H 0.000000 17 H 2.506277 0.000000 18 C 3.987826 3.512259 0.000000 19 H 4.932092 4.173666 1.122475 0.000000 20 H 4.504955 4.218103 1.126137 1.800979 0.000000 21 C 3.475897 2.211476 1.523000 2.178484 2.170011 22 H 3.824492 2.597704 2.170011 2.900755 2.259200 23 H 4.310846 2.496090 2.178484 2.288800 2.900755 21 22 23 21 C 0.000000 22 H 1.126137 0.000000 23 H 1.122475 1.800979 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243302 -1.466996 1.139600 2 6 0 -1.026202 -0.277296 0.704200 3 6 0 -1.026202 -0.277296 -0.704200 4 6 0 -0.243302 -1.466996 -1.139600 5 1 0 -1.802602 0.142204 1.348900 6 1 0 -1.802602 0.142204 -1.348900 7 8 0 0.218498 -2.154896 0.000000 8 8 0 0.057898 -1.949496 -2.219600 9 8 0 0.057898 -1.949496 2.219600 10 6 0 0.296898 1.303504 1.357300 11 6 0 1.436098 0.846104 0.698600 12 6 0 1.436098 0.846104 -0.698600 13 6 0 0.296898 1.303504 -1.357300 14 1 0 0.191698 1.153404 2.444300 15 1 0 2.245598 0.349004 1.254400 16 1 0 2.245598 0.349004 -1.254400 17 1 0 0.191698 1.153404 -2.444300 18 6 0 -0.515802 2.401704 0.761500 19 1 0 -1.569802 2.352504 1.144400 20 1 0 -0.088202 3.376304 1.129600 21 6 0 -0.515802 2.401704 -0.761500 22 1 0 -0.088202 3.376304 -1.129600 23 1 0 -1.569802 2.352504 -1.144400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577721 0.8580896 0.6509482 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6200206306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 32 30 NBsUse= 62 1.00D-04 NBFU= 32 30 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\endo1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047429193E-01 A.U. after 2 cycles Convg = 0.7263D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810709. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 39 RMS=2.59D-01 Max=4.15D+00 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 39 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 39 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 39 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 39 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 39 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 39 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 27 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 6 RMS=5.93D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55275 -1.45884 -1.44109 -1.36643 -1.22989 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.96999 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54615 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42333 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03570 -0.02016 0.02871 0.05601 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11752 0.12817 0.13412 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206876 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678912 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826741 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826741 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.258623 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265289 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265289 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083412 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150350 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150350 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083412 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861268 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847287 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861268 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909895 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900618 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140042 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900618 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909895 Mulliken atomic charges: 1 1 C 0.321088 2 C -0.206876 3 C -0.206876 4 C 0.321088 5 H 0.173259 6 H 0.173259 7 O -0.258623 8 O -0.265289 9 O -0.265289 10 C -0.083412 11 C -0.150350 12 C -0.150350 13 C -0.083412 14 H 0.138732 15 H 0.152713 16 H 0.152713 17 H 0.138732 18 C -0.140042 19 H 0.090105 20 H 0.099382 21 C -0.140042 22 H 0.099382 23 H 0.090105 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321088 2 C -0.033616 3 C -0.033616 4 C 0.321088 7 O -0.258623 8 O -0.265289 9 O -0.265289 10 C 0.055321 11 C 0.002363 12 C 0.002363 13 C 0.055321 18 C 0.049446 21 C 0.049446 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.114948 2 C -0.150650 3 C -0.150650 4 C 1.114948 5 H 0.116769 6 H 0.116769 7 O -0.809738 8 O -0.711006 9 O -0.711006 10 C -0.066505 11 C -0.188987 12 C -0.188987 13 C -0.066505 14 H 0.098183 15 H 0.147447 16 H 0.147447 17 H 0.098183 18 C -0.041922 19 H 0.036087 20 H 0.050506 21 C -0.041922 22 H 0.050506 23 H 0.036087 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.114948 2 C -0.033881 3 C -0.033881 4 C 1.114948 5 H 0.000000 6 H 0.000000 7 O -0.809738 8 O -0.711006 9 O -0.711006 10 C 0.031678 11 C -0.041540 12 C -0.041540 13 C 0.031678 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.044671 19 H 0.000000 20 H 0.000000 21 C 0.044671 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9280 Y= 5.8575 Z= 0.0000 Tot= 6.1667 N-N= 4.686200206306D+02 E-N=-8.394439109555D+02 KE=-4.711686474726D+01 Exact polarizability: 82.628 0.851 98.598 0.000 0.000 121.599 Approx polarizability: 72.227 0.816 66.331 0.000 0.000 116.035 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4174 -0.4062 -0.2583 -0.0104 1.9275 1.9861 Low frequencies --- 3.6161 62.5881 111.8171 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -806.4174 62.5881 111.8171 Red. masses -- 6.7003 4.3328 6.7993 Frc consts -- 2.5672 0.0100 0.0501 IR Inten -- 71.6169 1.5347 3.4345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.08 0.02 0.02 0.01 0.11 0.00 2 6 0.23 0.23 0.12 -0.03 0.02 -0.06 -0.17 -0.01 0.00 3 6 0.23 0.23 -0.12 0.03 -0.02 -0.06 -0.17 -0.01 0.00 4 6 -0.01 0.02 0.00 0.08 -0.02 0.02 0.01 0.11 0.00 5 1 -0.26 -0.28 -0.12 -0.03 0.09 -0.10 -0.17 -0.04 0.01 6 1 -0.26 -0.28 0.12 0.03 -0.09 -0.10 -0.17 -0.04 -0.01 7 8 -0.03 0.02 0.00 0.00 0.00 0.07 0.10 0.17 0.00 8 8 0.00 -0.01 0.00 0.19 -0.03 0.06 0.15 0.20 -0.01 9 8 0.00 -0.01 0.00 -0.19 0.03 0.06 0.15 0.20 0.01 10 6 -0.25 -0.24 -0.07 0.12 -0.09 -0.03 -0.05 -0.13 0.00 11 6 0.06 -0.02 -0.09 0.06 -0.06 -0.16 -0.11 -0.27 0.00 12 6 0.06 -0.02 0.09 -0.06 0.06 -0.16 -0.11 -0.27 0.00 13 6 -0.25 -0.24 0.07 -0.12 0.09 -0.03 -0.05 -0.13 0.00 14 1 -0.03 -0.06 -0.02 0.19 -0.18 -0.04 -0.07 -0.12 0.00 15 1 0.10 0.22 0.05 0.09 -0.11 -0.27 -0.17 -0.38 0.00 16 1 0.10 0.22 -0.05 -0.09 0.11 -0.27 -0.17 -0.38 0.00 17 1 -0.03 -0.06 0.02 -0.19 0.18 -0.04 -0.07 -0.12 0.00 18 6 0.00 0.01 0.00 0.11 -0.01 0.11 0.07 -0.04 0.00 19 1 -0.01 0.08 -0.01 0.17 0.07 0.27 0.06 0.06 0.00 20 1 0.08 -0.04 0.02 0.25 -0.06 0.07 0.17 -0.09 0.00 21 6 0.00 0.01 0.00 -0.11 0.01 0.11 0.07 -0.04 0.00 22 1 0.08 -0.04 -0.02 -0.25 0.06 0.07 0.17 -0.09 0.00 23 1 -0.01 0.08 0.01 -0.17 -0.07 0.27 0.06 0.06 0.00 4 5 6 A" A' A" Frequencies -- 113.7007 166.5370 188.2341 Red. masses -- 7.1868 15.5301 2.2272 Frc consts -- 0.0547 0.2538 0.0465 IR Inten -- 0.2307 0.9974 0.4153 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.08 0.08 0.07 0.00 0.00 -0.01 0.03 2 6 -0.05 0.02 -0.18 -0.02 0.00 0.00 0.00 -0.01 0.02 3 6 0.05 -0.02 -0.18 -0.02 0.00 0.00 0.00 0.01 0.02 4 6 -0.02 -0.11 -0.08 0.08 0.07 0.00 0.00 0.01 0.03 5 1 -0.12 0.02 -0.26 -0.04 -0.04 0.00 -0.04 -0.06 0.02 6 1 0.12 -0.02 -0.26 -0.04 -0.04 0.00 0.04 0.06 0.02 7 8 0.00 0.00 -0.01 0.64 0.44 0.00 0.00 0.00 0.03 8 8 -0.15 -0.32 -0.02 -0.36 -0.21 0.01 -0.01 -0.01 0.04 9 8 0.15 0.32 -0.02 -0.36 -0.21 -0.01 0.01 0.01 0.04 10 6 -0.06 -0.11 0.07 0.00 -0.02 0.00 -0.03 -0.09 -0.05 11 6 -0.04 -0.07 0.08 -0.01 -0.05 0.00 0.00 -0.02 -0.08 12 6 0.04 0.07 0.08 -0.01 -0.05 0.00 0.00 0.02 -0.08 13 6 0.06 0.11 0.07 0.00 -0.02 0.00 0.03 0.09 -0.05 14 1 -0.13 -0.24 0.05 -0.01 -0.01 0.00 0.03 -0.11 -0.05 15 1 -0.08 -0.15 0.08 -0.03 -0.07 0.00 0.02 0.00 -0.09 16 1 0.08 0.15 0.08 -0.03 -0.07 0.00 -0.02 0.00 -0.09 17 1 0.13 0.24 0.05 -0.01 -0.01 0.00 -0.03 0.11 -0.05 18 6 0.02 -0.02 0.14 0.02 -0.01 0.00 -0.12 -0.13 0.01 19 1 0.02 0.06 0.16 0.02 0.01 0.00 -0.18 -0.38 -0.17 20 1 0.12 -0.07 0.16 0.04 -0.01 0.00 -0.37 -0.11 0.24 21 6 -0.02 0.02 0.14 0.02 -0.01 0.00 0.12 0.13 0.01 22 1 -0.12 0.07 0.16 0.04 -0.01 0.00 0.37 0.11 0.24 23 1 -0.02 -0.06 0.16 0.02 0.01 0.00 0.18 0.38 -0.17 7 8 9 A' A" A' Frequencies -- 221.8138 241.4478 340.3957 Red. masses -- 4.0728 3.2170 3.0424 Frc consts -- 0.1181 0.1105 0.2077 IR Inten -- 4.6901 0.6168 0.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 0.02 -0.03 0.05 0.06 0.04 0.00 2 6 0.07 -0.02 0.00 0.01 0.00 0.07 0.14 0.09 0.00 3 6 0.07 -0.02 0.00 -0.01 0.00 0.07 0.14 0.09 0.00 4 6 0.05 -0.05 0.00 -0.02 0.03 0.05 0.06 0.04 0.00 5 1 0.05 -0.04 -0.01 -0.05 -0.08 0.06 0.13 0.07 0.00 6 1 0.05 -0.04 0.01 0.05 0.08 0.06 0.13 0.07 0.00 7 8 0.02 -0.07 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 8 8 0.05 -0.10 0.02 -0.04 0.05 0.03 -0.04 0.03 -0.02 9 8 0.05 -0.10 -0.02 0.04 -0.05 0.03 -0.04 0.03 0.02 10 6 -0.09 0.10 0.00 -0.15 -0.16 -0.08 0.07 0.08 0.03 11 6 -0.17 -0.09 0.00 -0.08 -0.12 -0.02 -0.05 -0.15 0.00 12 6 -0.17 -0.09 0.00 0.08 0.12 -0.02 -0.05 -0.15 0.00 13 6 -0.09 0.10 0.00 0.15 0.16 -0.08 0.07 0.08 -0.03 14 1 -0.11 0.14 0.00 -0.20 -0.16 -0.08 0.15 0.21 0.06 15 1 -0.26 -0.24 0.00 -0.17 -0.24 0.00 -0.14 -0.31 0.00 16 1 -0.26 -0.24 0.00 0.17 0.24 0.00 -0.14 -0.31 0.00 17 1 -0.11 0.14 0.00 0.20 0.16 -0.08 0.15 0.21 -0.06 18 6 0.07 0.22 0.00 0.06 0.02 -0.07 -0.11 -0.07 0.00 19 1 0.06 0.36 0.00 0.08 0.28 0.01 -0.11 -0.28 -0.01 20 1 0.22 0.15 0.01 0.35 -0.09 -0.13 -0.33 0.03 0.00 21 6 0.07 0.22 0.00 -0.06 -0.02 -0.07 -0.11 -0.07 0.00 22 1 0.22 0.15 -0.01 -0.35 0.09 -0.13 -0.33 0.03 0.00 23 1 0.06 0.36 0.00 -0.08 -0.28 0.01 -0.11 -0.28 0.01 10 11 12 A' A" A" Frequencies -- 392.3977 447.5458 492.3932 Red. masses -- 10.8497 7.7044 2.1127 Frc consts -- 0.9843 0.9092 0.3018 IR Inten -- 18.4924 0.2216 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.01 0.29 0.13 -0.08 -0.02 0.00 0.01 2 6 -0.10 0.17 0.02 0.32 0.20 0.02 -0.02 0.00 -0.01 3 6 -0.10 0.17 -0.02 -0.32 -0.20 0.02 0.02 0.00 -0.01 4 6 -0.11 0.14 -0.01 -0.29 -0.13 -0.08 0.02 0.00 0.01 5 1 -0.11 0.20 -0.01 0.37 0.09 0.18 -0.07 -0.03 -0.05 6 1 -0.11 0.20 0.01 -0.37 -0.09 0.18 0.07 0.03 -0.05 7 8 -0.15 0.25 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 8 8 0.22 -0.32 0.28 0.16 -0.03 0.01 -0.02 0.01 0.00 9 8 0.22 -0.32 -0.28 -0.16 0.03 0.01 0.02 -0.01 0.00 10 6 0.06 0.03 0.01 -0.07 -0.06 0.00 -0.06 -0.09 -0.03 11 6 0.03 -0.04 0.00 0.00 0.03 0.02 0.08 0.17 0.01 12 6 0.03 -0.04 0.00 0.00 -0.03 0.02 -0.08 -0.17 0.01 13 6 0.06 0.03 -0.01 0.07 0.06 0.00 0.06 0.09 -0.03 14 1 0.12 0.10 0.02 -0.02 -0.02 0.02 -0.06 -0.13 -0.03 15 1 0.01 -0.07 0.00 0.02 0.10 0.06 0.26 0.53 0.06 16 1 0.01 -0.07 0.00 -0.02 -0.10 0.06 -0.26 -0.53 0.06 17 1 0.12 0.10 -0.02 0.02 0.02 0.02 0.06 0.13 -0.03 18 6 -0.05 -0.05 0.00 -0.03 0.00 0.04 0.01 -0.01 0.01 19 1 -0.05 -0.17 -0.01 -0.04 0.03 0.01 0.02 0.14 0.04 20 1 -0.18 0.01 0.00 -0.01 -0.02 0.08 0.19 -0.09 0.01 21 6 -0.05 -0.05 0.00 0.03 0.00 0.04 -0.01 0.01 0.01 22 1 -0.18 0.01 0.00 0.01 0.02 0.08 -0.19 0.09 0.01 23 1 -0.05 -0.17 0.01 0.04 -0.03 0.01 -0.02 -0.14 0.04 13 14 15 A" A" A' Frequencies -- 549.6955 583.1990 600.5929 Red. masses -- 6.4121 5.5392 5.4331 Frc consts -- 1.1416 1.1100 1.1547 IR Inten -- 11.8497 0.8308 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.23 0.13 0.00 0.09 0.04 0.08 0.07 0.00 2 6 -0.01 0.19 -0.13 0.02 0.06 -0.05 0.05 0.04 -0.01 3 6 0.01 -0.19 -0.13 -0.02 -0.06 -0.05 0.05 0.04 0.01 4 6 0.04 -0.23 0.13 0.00 -0.09 0.04 0.08 0.07 0.00 5 1 -0.11 0.32 -0.33 0.01 0.12 -0.09 0.06 0.06 0.00 6 1 0.11 -0.32 -0.33 -0.01 -0.12 -0.09 0.06 0.06 0.00 7 8 0.00 0.00 0.20 0.00 0.00 0.06 -0.06 -0.01 0.00 8 8 -0.09 0.19 -0.09 -0.02 0.05 -0.03 -0.02 -0.02 0.01 9 8 0.09 -0.19 -0.09 0.02 -0.05 -0.03 -0.02 -0.02 -0.01 10 6 -0.04 0.04 -0.02 0.12 -0.09 0.06 -0.02 -0.05 0.31 11 6 -0.06 0.01 -0.06 0.17 -0.10 0.18 -0.19 0.11 0.02 12 6 0.06 -0.01 -0.06 -0.17 0.10 0.18 -0.19 0.11 -0.02 13 6 0.04 -0.04 -0.02 -0.12 0.09 0.06 -0.02 -0.05 -0.31 14 1 0.02 -0.03 -0.02 -0.06 0.06 0.06 0.00 -0.07 0.30 15 1 -0.12 -0.05 -0.02 0.26 -0.09 0.04 -0.01 0.15 -0.19 16 1 0.12 0.05 -0.02 -0.26 0.09 0.04 -0.01 0.15 0.19 17 1 -0.02 0.03 -0.02 0.06 -0.06 0.06 0.00 -0.07 -0.30 18 6 -0.06 0.06 0.09 0.12 -0.18 -0.20 0.11 -0.15 0.03 19 1 -0.07 0.05 0.05 0.12 -0.28 -0.17 0.08 0.11 -0.03 20 1 -0.12 0.08 0.10 0.08 -0.19 -0.14 0.28 -0.16 -0.13 21 6 0.06 -0.06 0.09 -0.12 0.18 -0.20 0.11 -0.15 -0.03 22 1 0.12 -0.08 0.10 -0.08 0.19 -0.14 0.28 -0.16 0.13 23 1 0.07 -0.05 0.05 -0.12 0.28 -0.17 0.08 0.11 0.03 16 17 18 A' A' A" Frequencies -- 677.9254 698.3381 732.3335 Red. masses -- 7.2700 12.1301 5.9007 Frc consts -- 1.9686 3.4854 1.8646 IR Inten -- 6.6245 1.3998 5.9381 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.26 -0.04 -0.06 -0.06 -0.39 0.31 0.09 0.05 2 6 -0.11 -0.05 -0.03 -0.04 0.11 -0.03 -0.11 -0.22 -0.17 3 6 -0.11 -0.05 0.03 -0.04 0.11 0.03 0.11 0.22 -0.17 4 6 0.36 0.26 0.04 -0.06 -0.06 0.39 -0.31 -0.09 0.05 5 1 -0.15 -0.31 0.09 0.13 -0.01 0.25 -0.20 -0.41 -0.19 6 1 -0.15 -0.31 -0.09 0.13 -0.01 -0.25 0.20 0.41 -0.19 7 8 -0.18 -0.13 0.00 0.26 -0.33 0.00 0.00 0.00 0.02 8 8 -0.09 -0.05 0.06 -0.06 0.13 0.37 0.03 0.09 0.10 9 8 -0.09 -0.05 -0.06 -0.06 0.13 -0.37 -0.03 -0.09 0.10 10 6 -0.02 -0.03 -0.11 0.00 0.00 0.02 0.02 0.03 -0.01 11 6 0.05 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 12 6 0.05 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 13 6 -0.02 -0.03 0.11 0.00 0.00 -0.02 -0.02 -0.03 -0.01 14 1 -0.18 -0.21 -0.15 0.02 0.00 0.02 -0.12 -0.15 -0.05 15 1 0.00 -0.02 0.06 0.00 0.01 -0.01 0.01 0.02 -0.01 16 1 0.00 -0.02 -0.06 0.00 0.01 0.01 -0.01 -0.02 -0.01 17 1 -0.18 -0.21 0.15 0.02 0.00 -0.02 0.12 0.15 -0.05 18 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.00 19 1 0.00 0.03 0.04 0.00 -0.01 0.00 0.03 -0.02 0.03 20 1 0.04 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.02 21 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.00 22 1 0.04 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 23 1 0.00 0.03 -0.04 0.00 -0.01 0.00 -0.03 0.02 0.03 19 20 21 A" A' A' Frequencies -- 773.3515 800.3729 801.7295 Red. masses -- 6.3579 1.2570 1.1400 Frc consts -- 2.2404 0.4744 0.4317 IR Inten -- 2.2959 1.7247 61.7806 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.25 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.24 0.01 0.27 0.02 0.01 -0.02 0.02 0.01 -0.01 3 6 0.24 -0.01 0.27 0.02 0.01 0.02 0.02 0.01 0.01 4 6 -0.07 -0.25 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.34 -0.19 0.26 0.19 0.23 0.03 0.05 0.07 -0.01 6 1 0.34 0.19 0.26 0.19 0.23 -0.03 0.05 0.07 0.01 7 8 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 8 8 0.08 -0.05 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.08 0.05 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 0.02 0.00 0.00 -0.04 -0.01 -0.01 0.00 11 6 -0.02 0.00 -0.03 0.02 0.01 0.01 0.01 0.06 0.01 12 6 0.02 0.00 -0.03 0.02 0.01 -0.01 0.01 0.06 -0.01 13 6 0.01 0.02 0.02 0.00 0.00 0.04 -0.01 -0.01 0.00 14 1 0.12 0.13 0.05 -0.04 -0.08 -0.05 -0.26 -0.39 -0.08 15 1 0.01 0.04 -0.03 -0.08 -0.14 0.01 -0.22 -0.40 -0.06 16 1 -0.01 -0.04 -0.03 -0.08 -0.14 -0.01 -0.22 -0.40 0.06 17 1 -0.12 -0.13 0.05 -0.04 -0.08 0.05 -0.26 -0.39 0.08 18 6 0.00 -0.02 -0.01 -0.08 -0.05 0.00 0.02 0.01 0.01 19 1 0.01 0.03 0.00 0.02 0.34 0.25 -0.01 -0.14 -0.09 20 1 0.06 -0.04 -0.01 0.33 -0.11 -0.23 -0.13 0.03 0.08 21 6 0.00 0.02 -0.01 -0.08 -0.05 0.00 0.02 0.01 -0.01 22 1 -0.06 0.04 -0.01 0.33 -0.11 0.23 -0.13 0.03 -0.08 23 1 -0.01 -0.03 0.00 0.02 0.34 -0.25 -0.01 -0.14 0.09 22 23 24 A" A' A" Frequencies -- 879.6326 895.7044 973.9361 Red. masses -- 1.5246 1.1396 1.5946 Frc consts -- 0.6950 0.5387 0.8912 IR Inten -- 1.6566 15.7254 0.1877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 2 6 0.00 0.01 0.04 0.02 0.00 -0.02 -0.01 -0.05 0.00 3 6 0.00 -0.01 0.04 0.02 0.00 0.02 0.01 0.05 0.00 4 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 5 1 0.00 -0.01 0.06 0.31 0.35 0.09 0.31 0.30 0.15 6 1 0.00 0.01 0.06 0.31 0.35 -0.09 -0.31 -0.30 0.15 7 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 8 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.02 0.02 -0.08 -0.01 -0.02 -0.02 0.01 0.01 0.08 11 6 0.08 0.01 0.04 -0.04 -0.05 0.01 -0.03 0.10 -0.04 12 6 -0.08 -0.01 0.04 -0.04 -0.05 -0.01 0.03 -0.10 -0.04 13 6 -0.02 -0.02 -0.08 -0.01 -0.02 0.02 -0.01 -0.01 0.08 14 1 -0.37 -0.45 -0.18 -0.19 -0.21 -0.06 -0.14 -0.32 0.01 15 1 -0.01 -0.17 0.01 0.18 0.35 0.05 -0.21 -0.21 -0.05 16 1 0.01 0.17 0.01 0.18 0.35 -0.05 0.21 0.21 -0.05 17 1 0.37 0.45 -0.18 -0.19 -0.21 0.06 0.14 0.32 0.01 18 6 0.01 0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 19 1 0.01 -0.12 0.02 -0.03 -0.06 -0.09 -0.02 0.09 -0.07 20 1 -0.19 0.15 0.02 -0.09 0.01 0.11 0.14 -0.12 -0.03 21 6 -0.01 -0.07 0.02 0.01 0.02 0.00 0.01 0.07 -0.03 22 1 0.19 -0.15 0.02 -0.09 0.01 -0.11 -0.14 0.12 -0.03 23 1 -0.01 0.12 0.02 -0.03 -0.06 0.09 0.02 -0.09 -0.07 25 26 27 A' A" A" Frequencies -- 980.6764 982.7953 995.1231 Red. masses -- 1.3123 1.4267 1.9019 Frc consts -- 0.7436 0.8119 1.1097 IR Inten -- 1.7858 6.1750 0.0620 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 2 6 -0.03 -0.01 0.00 -0.02 -0.03 0.00 0.04 0.06 0.01 3 6 -0.03 -0.01 0.00 0.02 0.03 0.00 -0.04 -0.06 0.01 4 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 5 1 0.27 0.24 0.18 0.22 0.22 0.11 -0.31 -0.33 -0.15 6 1 0.27 0.24 -0.18 -0.22 -0.22 0.11 0.31 0.33 -0.15 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 -0.05 -0.06 -0.04 0.01 0.02 0.02 0.00 0.00 0.12 11 6 0.00 0.05 0.00 -0.06 -0.11 -0.02 -0.08 0.04 -0.06 12 6 0.00 0.05 0.00 0.06 0.11 -0.02 0.08 -0.04 -0.06 13 6 -0.05 -0.06 0.04 -0.01 -0.02 0.02 0.00 0.00 0.12 14 1 0.23 0.38 0.05 -0.14 -0.19 -0.03 -0.14 -0.26 0.06 15 1 -0.14 -0.19 -0.01 0.26 0.49 0.03 -0.02 0.10 -0.08 16 1 -0.14 -0.19 0.01 -0.26 -0.49 0.03 0.02 -0.10 -0.08 17 1 0.23 0.38 -0.05 0.14 0.19 -0.03 0.14 0.26 0.06 18 6 0.03 -0.01 -0.03 0.01 0.02 0.00 0.08 0.00 -0.04 19 1 -0.03 -0.05 -0.18 0.00 -0.02 -0.03 0.08 -0.24 -0.06 20 1 -0.01 -0.07 0.16 -0.06 0.04 -0.01 -0.14 0.11 -0.13 21 6 0.03 -0.01 0.03 -0.01 -0.02 0.00 -0.08 0.00 -0.04 22 1 -0.01 -0.07 -0.16 0.06 -0.04 -0.01 0.14 -0.11 -0.13 23 1 -0.03 -0.05 0.18 0.00 0.02 -0.03 -0.08 0.24 -0.06 28 29 30 A' A" A" Frequencies -- 1058.7044 1060.4041 1071.3068 Red. masses -- 2.1777 1.6528 1.9839 Frc consts -- 1.4381 1.0950 1.3415 IR Inten -- 1.7669 2.3428 7.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.05 0.03 -0.03 2 6 -0.05 0.03 0.01 0.00 0.04 0.02 0.09 -0.06 -0.03 3 6 -0.05 0.03 -0.01 0.00 -0.04 0.02 -0.09 0.06 -0.03 4 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.05 -0.03 -0.03 5 1 0.11 0.05 0.20 -0.22 -0.05 -0.19 0.08 -0.56 0.30 6 1 0.11 0.05 -0.20 0.22 0.05 -0.19 -0.08 0.56 0.30 7 8 0.01 -0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.16 8 8 0.01 -0.01 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.06 9 8 0.01 -0.01 0.03 0.00 0.00 0.02 0.00 0.01 -0.06 10 6 0.02 -0.07 0.07 0.04 0.04 0.04 0.02 0.04 -0.01 11 6 0.02 -0.01 -0.02 0.04 -0.05 0.00 0.00 -0.02 0.00 12 6 0.02 -0.01 0.02 -0.04 0.05 0.00 0.00 0.02 0.00 13 6 0.02 -0.07 -0.07 -0.04 -0.04 0.04 -0.02 -0.04 -0.01 14 1 0.45 -0.25 0.09 -0.08 -0.21 -0.01 -0.04 -0.04 -0.03 15 1 0.08 -0.09 -0.16 0.18 -0.03 -0.20 0.02 0.03 0.02 16 1 0.08 -0.09 0.16 -0.18 0.03 -0.20 -0.02 -0.03 0.02 17 1 0.45 -0.25 -0.09 0.08 0.21 -0.01 0.04 0.04 -0.03 18 6 -0.07 0.10 0.14 -0.12 -0.01 -0.01 -0.04 -0.03 0.00 19 1 -0.04 0.08 0.18 -0.16 0.40 -0.13 -0.02 0.11 0.04 20 1 -0.08 0.08 0.17 0.20 -0.11 -0.07 0.15 -0.09 0.00 21 6 -0.07 0.10 -0.14 0.12 0.01 -0.01 0.04 0.03 0.00 22 1 -0.08 0.08 -0.17 -0.20 0.11 -0.07 -0.15 0.09 0.00 23 1 -0.04 0.08 -0.18 0.16 -0.40 -0.13 0.02 -0.11 0.04 31 32 33 A' A' A" Frequencies -- 1093.9783 1099.4957 1099.7232 Red. masses -- 1.5994 2.3315 1.7791 Frc consts -- 1.1278 1.6606 1.2677 IR Inten -- 5.1980 7.7765 13.9396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.03 0.00 -0.04 0.00 0.00 0.01 2 6 -0.06 0.11 0.02 0.10 -0.12 0.01 0.01 0.04 0.02 3 6 -0.06 0.11 -0.02 0.10 -0.12 -0.01 -0.01 -0.04 0.02 4 6 0.01 -0.03 -0.02 -0.03 0.00 0.04 0.00 0.00 0.01 5 1 0.16 -0.27 0.55 0.28 -0.43 0.42 -0.14 -0.01 -0.12 6 1 0.16 -0.27 -0.55 0.28 -0.43 -0.42 0.14 0.01 -0.12 7 8 0.02 -0.03 0.00 -0.10 0.16 0.00 0.00 0.00 -0.06 8 8 0.02 -0.02 -0.05 -0.02 0.04 0.06 0.00 0.00 0.02 9 8 0.02 -0.02 0.05 -0.02 0.04 -0.06 0.00 0.00 0.02 10 6 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.10 -0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 13 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 -0.10 -0.08 14 1 -0.16 -0.03 -0.03 0.05 -0.03 0.00 -0.16 -0.05 -0.11 15 1 -0.01 0.02 0.03 0.01 0.00 -0.01 -0.19 0.14 0.34 16 1 -0.01 0.02 -0.03 0.01 0.00 0.01 0.19 -0.14 0.34 17 1 -0.16 -0.03 0.03 0.05 -0.03 0.00 0.16 0.05 -0.11 18 6 0.02 -0.03 -0.03 -0.01 0.01 0.02 0.02 -0.10 0.01 19 1 0.05 -0.06 0.05 0.01 -0.01 0.03 0.10 -0.08 0.25 20 1 -0.01 0.05 -0.19 0.03 -0.01 0.03 0.22 -0.23 0.18 21 6 0.02 -0.03 0.03 -0.01 0.01 -0.02 -0.02 0.10 0.01 22 1 -0.01 0.05 0.19 0.03 -0.01 -0.03 -0.22 0.23 0.18 23 1 0.05 -0.06 -0.05 0.01 -0.01 -0.03 -0.10 0.08 0.25 34 35 36 A' A" A' Frequencies -- 1165.4992 1170.7811 1181.9809 Red. masses -- 1.2131 1.1502 1.2214 Frc consts -- 0.9709 0.9289 1.0054 IR Inten -- 1.6695 1.5687 0.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.12 0.06 -0.01 -0.03 0.00 0.04 0.06 0.00 6 1 -0.03 -0.12 -0.06 0.01 0.03 0.00 0.04 0.06 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.01 0.04 0.00 0.02 0.00 -0.01 -0.05 0.04 11 6 0.04 -0.02 0.03 0.00 0.00 -0.01 0.04 -0.01 0.02 12 6 0.04 -0.02 -0.03 0.00 0.00 -0.01 0.04 -0.01 -0.02 13 6 0.02 0.01 -0.04 0.00 -0.02 0.00 -0.01 -0.05 -0.04 14 1 -0.19 0.05 0.03 -0.12 0.09 0.00 -0.34 0.28 0.05 15 1 0.05 -0.03 0.01 0.02 -0.01 -0.05 0.25 -0.13 -0.38 16 1 0.05 -0.03 -0.01 -0.02 0.01 -0.05 0.25 -0.13 0.38 17 1 -0.19 0.05 -0.03 0.12 -0.09 0.00 -0.34 0.28 -0.05 18 6 -0.05 0.00 0.00 0.07 0.04 0.00 -0.02 0.04 -0.02 19 1 -0.19 0.26 -0.35 -0.09 0.05 -0.41 0.03 0.00 0.11 20 1 0.16 -0.22 0.36 0.07 -0.16 0.51 -0.11 0.12 -0.14 21 6 -0.05 0.00 0.00 -0.07 -0.04 0.00 -0.02 0.04 0.02 22 1 0.16 -0.22 -0.36 -0.07 0.16 0.51 -0.11 0.12 0.14 23 1 -0.19 0.26 0.35 0.09 -0.05 -0.41 0.03 0.00 -0.11 37 38 39 A' A" A" Frequencies -- 1201.4722 1204.0708 1208.9389 Red. masses -- 1.4145 1.1472 3.0843 Frc consts -- 1.2030 0.9799 2.6559 IR Inten -- 1.1292 32.4677 234.6851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.03 0.10 -0.12 -0.14 2 6 0.00 -0.02 0.01 0.00 0.01 0.01 -0.02 0.01 0.05 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.05 4 6 0.00 0.00 0.00 -0.02 0.03 -0.03 -0.10 0.12 -0.14 5 1 0.04 0.07 0.01 -0.06 0.04 -0.08 -0.16 0.33 -0.33 6 1 0.04 0.07 -0.01 0.06 -0.04 -0.08 0.16 -0.33 -0.33 7 8 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 8 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 10 6 -0.02 -0.03 0.08 0.02 -0.01 -0.01 0.00 0.02 0.00 11 6 0.07 -0.02 0.05 0.00 -0.01 0.02 0.00 0.00 -0.01 12 6 0.07 -0.02 -0.05 0.00 0.01 0.02 0.00 0.00 -0.01 13 6 -0.02 -0.03 -0.08 -0.02 0.01 -0.01 0.00 -0.02 0.00 14 1 -0.15 0.14 0.09 0.46 -0.33 -0.01 -0.31 0.18 0.00 15 1 -0.24 0.04 0.56 -0.15 0.06 0.30 0.08 -0.02 -0.14 16 1 -0.24 0.04 -0.56 0.15 -0.06 0.30 -0.08 0.02 -0.14 17 1 -0.15 0.14 -0.09 -0.46 0.33 -0.01 0.31 -0.18 0.00 18 6 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 -0.02 0.01 19 1 0.01 0.02 0.08 -0.06 0.06 -0.21 0.04 -0.02 0.13 20 1 -0.13 0.13 -0.12 0.00 0.01 0.01 0.01 -0.03 0.04 21 6 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 0.01 22 1 -0.13 0.13 0.12 0.00 -0.01 0.01 -0.01 0.03 0.04 23 1 0.01 0.02 -0.08 0.06 -0.06 -0.21 -0.04 0.02 0.13 40 41 42 A' A" A" Frequencies -- 1240.4251 1306.4354 1335.6553 Red. masses -- 1.1166 2.8476 1.3216 Frc consts -- 1.0122 2.8636 1.3891 IR Inten -- 2.6992 11.0087 0.0577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.08 -0.04 0.00 0.01 0.00 2 6 0.00 0.02 -0.01 -0.16 0.19 -0.08 0.01 -0.01 0.01 3 6 0.00 0.02 0.01 0.16 -0.19 -0.08 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.05 0.08 -0.04 0.00 -0.01 0.00 5 1 -0.02 -0.03 0.00 0.17 -0.23 0.56 -0.01 0.03 -0.04 6 1 -0.02 -0.03 0.00 -0.17 0.23 0.56 0.01 -0.03 -0.04 7 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.02 0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.02 0.05 0.00 0.00 0.00 10 6 0.01 0.00 -0.02 0.00 0.02 0.00 -0.06 0.05 -0.02 11 6 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.04 0.01 0.06 12 6 -0.02 0.01 -0.01 0.01 0.00 0.01 0.04 -0.01 0.06 13 6 0.01 0.00 0.02 0.00 -0.02 0.00 0.06 -0.05 -0.02 14 1 -0.20 0.17 -0.01 0.02 -0.05 -0.01 0.30 -0.21 -0.02 15 1 -0.04 0.02 0.04 0.04 -0.01 -0.08 0.22 -0.07 -0.39 16 1 -0.04 0.02 -0.04 -0.04 0.01 -0.08 -0.22 0.07 -0.39 17 1 -0.20 0.17 0.01 -0.02 0.05 -0.01 -0.30 0.21 -0.02 18 6 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 19 1 0.14 -0.25 0.39 0.01 -0.02 0.01 0.10 -0.15 0.22 20 1 0.16 -0.19 0.35 0.05 -0.04 0.03 0.07 -0.11 0.21 21 6 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 22 1 0.16 -0.19 -0.35 -0.05 0.04 0.03 -0.07 0.11 0.21 23 1 0.14 -0.25 -0.39 -0.01 0.02 0.01 -0.10 0.15 0.22 43 44 45 A" A' A' Frequencies -- 1391.4686 1391.5101 1403.9107 Red. masses -- 1.1131 8.0501 1.4307 Frc consts -- 1.2698 9.1839 1.6614 IR Inten -- 2.6344 207.6587 10.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.24 0.34 0.22 0.01 -0.02 -0.01 2 6 0.00 0.00 0.00 0.08 -0.12 0.02 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.08 -0.12 -0.02 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.24 0.34 -0.22 0.01 -0.02 0.01 5 1 0.00 -0.03 0.02 0.18 -0.23 0.24 0.00 0.04 -0.02 6 1 0.00 0.03 0.02 0.18 -0.23 -0.24 0.00 0.04 0.02 7 8 0.00 0.00 0.00 0.19 -0.28 0.00 -0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 10 6 0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.02 0.04 11 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.02 12 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.02 13 6 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.04 14 1 0.01 -0.02 0.01 0.02 -0.03 0.01 0.10 -0.10 0.04 15 1 -0.03 0.01 0.04 0.01 0.00 0.01 0.00 -0.01 0.04 16 1 0.03 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.04 17 1 -0.01 0.02 0.01 0.02 -0.03 -0.01 0.10 -0.10 -0.04 18 6 0.02 -0.03 -0.05 -0.01 0.02 0.00 -0.05 0.08 -0.08 19 1 0.08 0.44 0.24 -0.02 -0.15 -0.06 -0.03 -0.48 -0.12 20 1 -0.41 0.07 0.25 0.14 -0.02 -0.08 0.42 -0.11 -0.17 21 6 -0.02 0.03 -0.05 -0.01 0.02 0.00 -0.05 0.08 0.08 22 1 0.41 -0.07 0.25 0.14 -0.02 0.08 0.42 -0.11 0.17 23 1 -0.08 -0.44 0.24 -0.02 -0.15 0.06 -0.03 -0.48 0.12 46 47 48 A' A" A' Frequencies -- 1408.2472 1441.5259 1480.1791 Red. masses -- 2.1065 2.3171 5.6588 Frc consts -- 2.4613 2.8369 7.3047 IR Inten -- 1.5079 3.1249 98.3264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.09 0.37 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.09 -0.37 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.03 5 1 0.00 0.02 -0.01 0.01 0.00 0.01 -0.01 0.43 0.07 6 1 0.00 0.02 0.01 -0.01 0.00 0.01 -0.01 0.43 -0.07 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 -0.01 0.03 -0.05 0.04 -0.07 0.08 -0.07 0.15 0.06 11 6 0.00 0.00 -0.01 0.04 -0.01 -0.05 0.08 -0.04 -0.14 12 6 0.00 0.00 0.01 -0.04 0.01 -0.05 0.08 -0.04 0.14 13 6 -0.01 0.03 0.05 -0.04 0.07 0.08 -0.07 0.15 -0.06 14 1 -0.16 0.18 -0.04 -0.06 0.01 0.07 -0.11 -0.12 0.01 15 1 0.03 0.00 -0.07 -0.13 0.03 0.24 0.01 -0.05 -0.06 16 1 0.03 0.00 0.07 0.13 -0.03 0.24 0.01 -0.05 0.06 17 1 -0.16 0.18 0.04 0.06 -0.01 0.07 -0.11 -0.12 -0.01 18 6 0.02 -0.03 0.21 -0.11 0.14 -0.11 0.02 -0.05 0.00 19 1 -0.16 -0.21 -0.38 0.10 -0.26 0.35 0.05 -0.08 0.10 20 1 0.24 0.05 -0.34 0.19 -0.17 0.30 0.09 -0.13 0.16 21 6 0.02 -0.03 -0.21 0.11 -0.14 -0.11 0.02 -0.05 0.00 22 1 0.24 0.05 0.34 -0.19 0.17 0.30 0.09 -0.13 -0.16 23 1 -0.16 -0.21 0.38 -0.10 0.26 0.35 0.05 -0.08 -0.10 49 50 51 A' A' A" Frequencies -- 1544.9866 1672.4802 1695.0742 Red. masses -- 4.5423 9.5414 8.4351 Frc consts -- 6.3881 15.7247 14.2797 IR Inten -- 2.7682 13.4665 18.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.06 0.03 0.01 0.33 0.00 0.02 0.01 3 6 0.00 0.01 0.06 0.03 0.01 -0.33 0.00 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.04 -0.01 -0.01 -0.21 0.04 0.05 -0.04 -0.05 -0.01 6 1 0.04 -0.01 0.01 -0.21 0.04 -0.05 0.04 0.05 -0.01 7 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.23 0.15 0.01 0.17 -0.12 -0.13 0.34 -0.21 -0.13 11 6 0.11 -0.05 0.24 -0.17 0.07 0.43 -0.31 0.14 0.19 12 6 0.11 -0.05 -0.24 -0.17 0.07 -0.43 0.31 -0.14 0.19 13 6 -0.23 0.15 -0.01 0.17 -0.12 0.13 -0.34 0.21 -0.13 14 1 0.34 -0.19 0.05 0.12 -0.04 -0.10 -0.08 0.11 -0.15 15 1 0.32 -0.13 -0.15 0.06 0.02 0.02 0.00 0.04 -0.30 16 1 0.32 -0.13 0.15 0.06 0.02 -0.02 0.00 -0.04 -0.30 17 1 0.34 -0.19 -0.05 0.12 -0.04 0.10 0.08 -0.11 -0.15 18 6 0.06 -0.06 0.03 -0.01 0.03 0.01 -0.06 0.07 -0.01 19 1 0.07 -0.10 0.13 -0.03 0.10 -0.08 -0.04 0.14 -0.05 20 1 0.01 -0.05 0.09 -0.06 0.07 -0.09 -0.04 0.03 -0.01 21 6 0.06 -0.06 -0.03 -0.01 0.03 -0.01 0.06 -0.07 -0.01 22 1 0.01 -0.05 -0.09 -0.06 0.07 0.09 0.04 -0.03 -0.01 23 1 0.07 -0.10 -0.13 -0.03 0.10 0.08 0.04 -0.14 -0.05 52 53 54 A" A' A" Frequencies -- 2099.0716 2175.5183 2985.3554 Red. masses -- 13.1577 12.8774 1.0862 Frc consts -- 34.1574 35.9092 5.7035 IR Inten -- 616.6867 199.7959 0.5065 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.27 0.49 0.15 -0.24 0.53 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 -0.04 0.06 0.01 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 -0.04 0.06 -0.01 0.00 0.00 0.00 4 6 -0.17 0.27 0.49 0.15 -0.24 -0.53 0.00 0.00 0.00 5 1 0.03 0.00 0.02 -0.03 0.02 0.07 0.00 0.00 0.00 6 1 -0.03 0.00 0.02 -0.03 0.02 -0.07 0.00 0.00 0.00 7 8 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 8 8 0.10 -0.15 -0.34 -0.09 0.14 0.31 0.00 0.00 0.00 9 8 -0.10 0.15 -0.34 -0.09 0.14 -0.31 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.00 -0.15 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.20 0.50 0.19 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.20 -0.50 0.19 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 -0.15 55 56 57 A' A' A" Frequencies -- 3007.8778 3078.1347 3079.0325 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8242 5.8557 5.8761 IR Inten -- 11.2838 6.3446 2.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 6 0.05 0.04 0.00 0.03 -0.02 -0.02 -0.03 0.02 0.03 19 1 -0.36 0.00 0.14 -0.55 -0.04 0.19 0.53 0.04 -0.18 20 1 -0.21 -0.51 -0.20 0.17 0.34 0.12 -0.18 -0.36 -0.13 21 6 0.05 0.04 0.00 0.03 -0.02 0.02 0.03 -0.02 0.03 22 1 -0.21 -0.51 0.20 0.17 0.34 -0.12 0.18 0.36 -0.13 23 1 -0.36 0.00 -0.14 -0.55 -0.04 -0.19 -0.53 -0.04 -0.18 58 59 60 A" A' A" Frequencies -- 3164.6008 3165.5709 3179.7466 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3642 6.3615 6.4210 IR Inten -- 49.8769 10.4415 45.8745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 -0.05 0.01 0.01 -0.05 0.00 0.00 -0.01 11 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.04 0.02 -0.03 12 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.04 -0.02 -0.03 13 6 -0.01 -0.01 -0.05 0.01 0.01 0.05 0.00 0.00 -0.01 14 1 -0.07 -0.09 0.68 -0.07 -0.09 0.67 -0.02 -0.02 0.15 15 1 -0.12 0.07 -0.08 -0.14 0.08 -0.10 0.51 -0.31 0.35 16 1 0.12 -0.07 -0.08 -0.14 0.08 0.10 -0.51 0.31 0.35 17 1 0.07 0.09 0.68 -0.07 -0.09 -0.67 0.02 0.02 0.15 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3190.1136 3220.4393 3227.2525 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5164 6.6029 6.6730 IR Inten -- 73.9206 52.7920 86.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.02 0.04 -0.04 0.02 0.04 3 6 0.00 0.00 0.00 0.04 -0.02 0.04 -0.04 0.02 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.01 -0.02 0.50 -0.28 -0.42 0.50 -0.27 -0.42 6 1 0.02 -0.01 0.02 -0.50 0.28 -0.42 0.50 -0.27 0.42 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.03 0.18 0.00 0.00 -0.02 0.00 0.00 -0.02 15 1 0.50 -0.30 0.34 0.00 0.00 0.00 -0.02 0.01 -0.01 16 1 0.50 -0.30 -0.34 0.00 0.00 0.00 -0.02 0.01 0.01 17 1 -0.02 -0.03 -0.18 0.00 0.00 -0.02 0.00 0.00 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.871412103.208442772.48055 X 0.01763 0.00000 0.99984 Y 0.99984 0.00000 -0.01763 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25777 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.2 (Joules/Mol) 116.08873 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.05 160.88 163.59 239.61 270.83 (Kelvin) 319.14 347.39 489.75 564.57 643.92 708.44 790.89 839.09 864.12 975.38 1004.75 1053.66 1112.68 1151.56 1153.51 1265.59 1288.72 1401.28 1410.97 1414.02 1431.76 1523.24 1525.68 1541.37 1573.99 1581.93 1582.25 1676.89 1684.49 1700.60 1728.65 1732.39 1739.39 1784.69 1879.67 1921.71 2002.01 2002.07 2019.91 2026.15 2074.03 2129.64 2222.89 2406.32 2438.83 3020.09 3130.08 4295.26 4327.66 4428.74 4430.04 4553.15 4554.54 4574.94 4589.86 4633.49 4643.29 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148860 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.491 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.483 27.549 Vibration 1 0.597 1.972 4.374 Vibration 2 0.607 1.940 3.237 Vibration 3 0.607 1.938 3.205 Vibration 4 0.624 1.884 2.474 Vibration 5 0.633 1.856 2.245 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.486 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.338364D-68 -68.470616 -157.659420 Total V=0 0.419671D+17 16.622909 38.275663 Vib (Bot) 0.349897D-82 -82.456060 -189.862095 Vib (Bot) 1 0.329838D+01 0.518301 1.193431 Vib (Bot) 2 0.183096D+01 0.262678 0.604838 Vib (Bot) 3 0.179989D+01 0.255245 0.587723 Vib (Bot) 4 0.121145D+01 0.083306 0.191820 Vib (Bot) 5 0.106393D+01 0.026914 0.061972 Vib (Bot) 6 0.891075D+00 -0.050086 -0.115326 Vib (Bot) 7 0.811567D+00 -0.090675 -0.208788 Vib (Bot) 8 0.545361D+00 -0.263316 -0.606307 Vib (Bot) 9 0.456737D+00 -0.340334 -0.783648 Vib (Bot) 10 0.383935D+00 -0.415743 -0.957283 Vib (Bot) 11 0.336031D+00 -0.473621 -1.090552 Vib (Bot) 12 0.285573D+00 -0.544282 -1.253256 Vib (Bot) 13 0.260449D+00 -0.584277 -1.345348 Vib (Bot) 14 0.248469D+00 -0.604728 -1.392437 Vib (V=0) 0.433975D+03 2.637465 6.072988 Vib (V=0) 1 0.383606D+01 0.583886 1.344446 Vib (V=0) 2 0.239800D+01 0.379849 0.874634 Vib (V=0) 3 0.236804D+01 0.374390 0.862064 Vib (V=0) 4 0.181058D+01 0.257817 0.593647 Vib (V=0) 5 0.167556D+01 0.224161 0.516150 Vib (V=0) 6 0.152177D+01 0.182349 0.419875 Vib (V=0) 7 0.145323D+01 0.162333 0.373787 Vib (V=0) 8 0.123988D+01 0.093379 0.215013 Vib (V=0) 9 0.117721D+01 0.070853 0.163144 Vib (V=0) 10 0.113040D+01 0.053233 0.122573 Vib (V=0) 11 0.110243D+01 0.042349 0.097513 Vib (V=0) 12 0.107581D+01 0.031734 0.073070 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105833D+01 0.024623 0.056696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015128 13.850345 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030961 -0.000103051 0.000039094 2 6 0.000026964 -0.000097822 0.000028533 3 6 0.000026964 0.000097822 0.000028533 4 6 0.000030961 0.000103051 0.000039094 5 1 -0.000012448 -0.000016932 -0.000019105 6 1 -0.000012448 0.000016932 -0.000019105 7 8 0.000000036 0.000000000 -0.000011376 8 8 -0.000050747 -0.000110587 -0.000037620 9 8 -0.000050747 0.000110587 -0.000037620 10 6 0.000064690 0.000062164 0.000096074 11 6 -0.000037111 -0.000057331 -0.000096163 12 6 -0.000037111 0.000057331 -0.000096163 13 6 0.000064690 -0.000062164 0.000096074 14 1 0.000002842 -0.000009263 -0.000001480 15 1 0.000007807 -0.000010176 0.000018051 16 1 0.000007807 0.000010176 0.000018051 17 1 0.000002842 0.000009263 -0.000001480 18 6 -0.000035698 0.000016768 -0.000038144 19 1 -0.000004639 0.000013751 0.000022803 20 1 0.000007362 0.000008635 -0.000006353 21 6 -0.000035698 -0.000016768 -0.000038144 22 1 0.000007362 -0.000008635 -0.000006353 23 1 -0.000004639 -0.000013751 0.000022803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110587 RMS 0.000047241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127189 RMS 0.000013830 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03033 0.00035 0.00142 0.00268 0.00341 Eigenvalues --- 0.00408 0.00527 0.00557 0.00747 0.00787 Eigenvalues --- 0.00795 0.01014 0.01058 0.01179 0.01238 Eigenvalues --- 0.01251 0.01554 0.01652 0.01717 0.01721 Eigenvalues --- 0.01811 0.02180 0.02211 0.02302 0.02390 Eigenvalues --- 0.03029 0.03142 0.04179 0.04269 0.04567 Eigenvalues --- 0.04731 0.05366 0.06432 0.06440 0.08571 Eigenvalues --- 0.08836 0.08955 0.12752 0.13192 0.18675 Eigenvalues --- 0.18690 0.22052 0.22150 0.25050 0.26054 Eigenvalues --- 0.26396 0.27705 0.27744 0.30496 0.32462 Eigenvalues --- 0.32993 0.33449 0.34062 0.34542 0.35444 Eigenvalues --- 0.36556 0.38323 0.39641 0.41084 0.52741 Eigenvalues --- 0.64317 1.17428 1.18041 Eigenvalue 1 is -3.03D-02 should be greater than 0.000000 Eigenvector: R6 R14 R15 R8 R20 1 -0.33838 -0.33838 -0.21665 -0.21665 -0.15399 R22 R16 R9 D128 D147 1 -0.15399 -0.13219 -0.13219 -0.13123 0.13123 Angle between quadratic step and forces= 56.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81429 -0.00002 0.00000 -0.00006 -0.00006 2.81424 R2 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R3 2.30665 -0.00013 0.00000 -0.00011 -0.00011 2.30654 R4 2.66149 0.00006 0.00000 0.00016 0.00016 2.66165 R5 2.06527 0.00002 0.00000 0.00007 0.00007 2.06534 R6 4.08638 -0.00001 0.00000 -0.00005 -0.00005 4.08634 R7 5.11449 -0.00002 0.00000 -0.00011 -0.00011 5.11438 R8 4.83937 -0.00001 0.00000 -0.00011 -0.00011 4.83926 R9 5.15477 0.00000 0.00000 0.00008 0.00008 5.15486 R10 5.14239 0.00000 0.00000 0.00009 0.00009 5.14248 R11 2.81429 -0.00002 0.00000 -0.00006 -0.00006 2.81424 R12 2.06527 0.00002 0.00000 0.00007 0.00007 2.06534 R13 5.11449 -0.00002 0.00000 -0.00011 -0.00011 5.11438 R14 4.08638 -0.00001 0.00000 -0.00005 -0.00005 4.08634 R15 4.83937 -0.00001 0.00000 -0.00011 -0.00011 4.83926 R16 5.15477 0.00000 0.00000 0.00008 0.00008 5.15486 R17 5.14239 0.00000 0.00000 0.00009 0.00009 5.14248 R18 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R19 2.30665 -0.00013 0.00000 -0.00011 -0.00011 2.30654 R20 4.53400 0.00001 0.00000 0.00001 0.00001 4.53401 R21 5.03754 0.00000 0.00000 0.00002 0.00002 5.03756 R22 4.53400 0.00001 0.00000 0.00001 0.00001 4.53401 R23 5.03754 0.00000 0.00000 0.00002 0.00002 5.03756 R24 2.63268 -0.00006 0.00000 -0.00020 -0.00020 2.63248 R25 2.08313 0.00001 0.00000 0.00004 0.00004 2.08317 R26 2.81658 0.00003 0.00000 0.00011 0.00011 2.81670 R27 2.64033 0.00003 0.00000 0.00008 0.00008 2.64041 R28 2.07983 0.00002 0.00000 0.00007 0.00007 2.07989 R29 2.63268 -0.00006 0.00000 -0.00020 -0.00020 2.63248 R30 2.07983 0.00002 0.00000 0.00007 0.00007 2.07989 R31 2.08313 0.00001 0.00000 0.00004 0.00004 2.08317 R32 2.81658 0.00003 0.00000 0.00011 0.00011 2.81670 R33 2.12117 -0.00002 0.00000 -0.00008 -0.00008 2.12108 R34 2.12809 -0.00001 0.00000 -0.00004 -0.00004 2.12805 R35 2.87805 -0.00002 0.00000 -0.00006 -0.00006 2.87799 R36 2.12809 -0.00001 0.00000 -0.00004 -0.00004 2.12805 R37 2.12117 -0.00002 0.00000 -0.00008 -0.00008 2.12108 A1 1.90272 -0.00001 0.00000 0.00000 0.00000 1.90272 A2 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A3 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A4 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A5 2.10323 0.00000 0.00000 0.00006 0.00006 2.10329 A6 1.74572 0.00000 0.00000 -0.00001 -0.00001 1.74572 A7 1.42419 0.00001 0.00000 0.00000 0.00000 1.42419 A8 1.56843 0.00000 0.00000 0.00001 0.00001 1.56844 A9 2.31864 0.00001 0.00000 0.00001 0.00001 2.31865 A10 2.54942 0.00001 0.00000 0.00002 0.00002 2.54944 A11 2.20173 0.00000 0.00000 -0.00003 -0.00003 2.20171 A12 1.87761 -0.00001 0.00000 -0.00004 -0.00004 1.87757 A13 1.56873 0.00000 0.00000 -0.00001 -0.00001 1.56872 A14 2.31787 -0.00001 0.00000 -0.00001 -0.00001 2.31785 A15 1.59180 -0.00001 0.00000 -0.00002 -0.00002 1.59178 A16 1.73328 -0.00001 0.00000 -0.00003 -0.00003 1.73324 A17 2.08084 -0.00001 0.00000 -0.00002 -0.00002 2.08081 A18 1.28969 0.00000 0.00000 -0.00001 -0.00001 1.28968 A19 0.91690 0.00000 0.00000 -0.00001 -0.00001 0.91689 A20 0.88525 0.00001 0.00000 0.00001 0.00001 0.88525 A21 0.84576 -0.00001 0.00000 0.00000 0.00000 0.84576 A22 0.95471 0.00000 0.00000 0.00000 0.00000 0.95471 A23 1.34995 -0.00001 0.00000 -0.00002 -0.00002 1.34993 A24 0.86065 0.00001 0.00000 0.00001 0.00001 0.86066 A25 0.98265 0.00000 0.00000 0.00000 0.00000 0.98266 A26 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A27 2.20173 0.00000 0.00000 -0.00003 -0.00003 2.20171 A28 1.56873 0.00000 0.00000 -0.00001 -0.00001 1.56872 A29 1.87761 -0.00001 0.00000 -0.00004 -0.00004 1.87757 A30 2.31787 -0.00001 0.00000 -0.00001 -0.00001 2.31785 A31 1.59180 -0.00001 0.00000 -0.00002 -0.00002 1.59178 A32 1.73328 -0.00001 0.00000 -0.00003 -0.00003 1.73324 A33 2.10323 0.00000 0.00000 0.00006 0.00006 2.10329 A34 1.42419 0.00001 0.00000 0.00000 0.00000 1.42419 A35 1.74572 0.00000 0.00000 -0.00001 -0.00001 1.74572 A36 1.56843 0.00000 0.00000 0.00001 0.00001 1.56844 A37 2.31864 0.00001 0.00000 0.00001 0.00001 2.31865 A38 2.54942 0.00001 0.00000 0.00002 0.00002 2.54944 A39 2.08084 -0.00001 0.00000 -0.00002 -0.00002 2.08081 A40 1.28969 0.00000 0.00000 -0.00001 -0.00001 1.28968 A41 0.91690 0.00000 0.00000 -0.00001 -0.00001 0.91689 A42 0.84576 -0.00001 0.00000 0.00000 0.00000 0.84576 A43 0.95471 0.00000 0.00000 0.00000 0.00000 0.95471 A44 1.34995 -0.00001 0.00000 -0.00002 -0.00002 1.34993 A45 0.88525 0.00001 0.00000 0.00001 0.00001 0.88525 A46 0.86065 0.00001 0.00000 0.00001 0.00001 0.86066 A47 0.98265 0.00000 0.00000 0.00000 0.00000 0.98266 A48 1.90272 -0.00001 0.00000 0.00000 0.00000 1.90272 A49 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A50 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A51 1.88431 0.00001 0.00000 0.00002 0.00002 1.88433 A52 2.15913 0.00001 0.00000 0.00004 0.00004 2.15917 A53 1.42431 -0.00001 0.00000 -0.00006 -0.00006 1.42425 A54 2.09389 0.00001 0.00000 0.00003 0.00003 2.09392 A55 2.09299 0.00001 0.00000 0.00004 0.00004 2.09303 A56 2.02914 -0.00001 0.00000 -0.00007 -0.00007 2.02907 A57 1.57287 0.00000 0.00000 0.00001 0.00001 1.57287 A58 2.07217 0.00000 0.00000 0.00003 0.00003 2.07220 A59 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 A60 2.10709 0.00000 0.00000 0.00007 0.00007 2.10716 A61 2.10018 0.00000 0.00000 -0.00005 -0.00005 2.10013 A62 1.57287 0.00000 0.00000 0.00001 0.00001 1.57287 A63 2.07217 0.00000 0.00000 0.00003 0.00003 2.07220 A64 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 A65 2.10018 0.00000 0.00000 -0.00005 -0.00005 2.10013 A66 2.10709 0.00000 0.00000 0.00007 0.00007 2.10716 A67 2.15913 0.00001 0.00000 0.00004 0.00004 2.15917 A68 1.42431 -0.00001 0.00000 -0.00006 -0.00006 1.42425 A69 2.09389 0.00001 0.00000 0.00003 0.00003 2.09392 A70 2.09299 0.00001 0.00000 0.00004 0.00004 2.09303 A71 2.02914 -0.00001 0.00000 -0.00007 -0.00007 2.02907 A72 2.75946 0.00000 0.00000 -0.00003 -0.00003 2.75943 A73 1.54979 0.00001 0.00000 0.00002 0.00002 1.54981 A74 0.96965 0.00000 0.00000 0.00001 0.00001 0.96966 A75 2.57701 0.00000 0.00000 0.00000 0.00000 2.57700 A76 1.79297 0.00001 0.00000 0.00002 0.00002 1.79299 A77 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A78 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A79 1.98203 -0.00001 0.00000 -0.00003 -0.00003 1.98199 A80 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A81 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A82 1.90379 -0.00001 0.00000 -0.00001 -0.00001 1.90377 A83 1.54979 0.00001 0.00000 0.00002 0.00002 1.54981 A84 2.75946 0.00000 0.00000 -0.00003 -0.00003 2.75943 A85 1.79297 0.00001 0.00000 0.00002 0.00002 1.79299 A86 2.57701 0.00000 0.00000 0.00000 0.00000 2.57700 A87 0.96965 0.00000 0.00000 0.00001 0.00001 0.96966 A88 1.98203 -0.00001 0.00000 -0.00003 -0.00003 1.98199 A89 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A90 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A91 1.90379 -0.00001 0.00000 -0.00001 -0.00001 1.90377 A92 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A93 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 D1 0.00572 0.00000 0.00000 -0.00006 -0.00006 0.00566 D2 2.68739 0.00000 0.00000 -0.00003 -0.00003 2.68735 D3 -1.94920 0.00001 0.00000 -0.00001 -0.00001 -1.94921 D4 -1.51773 0.00000 0.00000 -0.00005 -0.00005 -1.51778 D5 -2.35431 0.00000 0.00000 -0.00004 -0.00004 -2.35436 D6 -1.88400 0.00000 0.00000 -0.00001 -0.00001 -1.88401 D7 -2.42459 0.00000 0.00000 0.00003 0.00003 -2.42456 D8 -3.12587 0.00000 0.00000 0.00009 0.00009 -3.12578 D9 -0.44420 0.00000 0.00000 0.00012 0.00012 -0.44408 D10 1.20240 0.00001 0.00000 0.00014 0.00014 1.20254 D11 1.63387 0.00000 0.00000 0.00010 0.00010 1.63397 D12 0.79729 0.00000 0.00000 0.00010 0.00010 0.79739 D13 1.26761 0.00000 0.00000 0.00013 0.00013 1.26774 D14 0.72702 0.00001 0.00000 0.00018 0.00018 0.72719 D15 -0.00930 0.00001 0.00000 0.00009 0.00009 -0.00921 D16 3.12437 0.00001 0.00000 -0.00002 -0.00002 3.12435 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.64820 0.00000 0.00000 0.00006 0.00006 2.64825 D19 -1.41680 -0.00001 0.00000 0.00000 0.00000 -1.41680 D20 -1.86268 0.00000 0.00000 0.00003 0.00003 -1.86265 D21 -1.85434 0.00000 0.00000 0.00000 0.00000 -1.85434 D22 -2.37131 0.00000 0.00000 0.00000 0.00000 -2.37130 D23 -2.76341 0.00000 0.00000 0.00003 0.00003 -2.76338 D24 -2.64820 0.00000 0.00000 -0.00006 -0.00006 -2.64825 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.21819 -0.00001 0.00000 -0.00005 -0.00005 2.21813 D27 1.77231 0.00000 0.00000 -0.00003 -0.00003 1.77228 D28 1.78065 0.00000 0.00000 -0.00005 -0.00005 1.78059 D29 1.26368 -0.00001 0.00000 -0.00005 -0.00005 1.26363 D30 0.87158 0.00000 0.00000 -0.00003 -0.00003 0.87155 D31 1.86268 0.00000 0.00000 -0.00003 -0.00003 1.86265 D32 -1.77231 0.00000 0.00000 0.00003 0.00003 -1.77228 D33 0.44588 -0.00001 0.00000 -0.00002 -0.00002 0.44585 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00834 0.00000 0.00000 -0.00002 -0.00002 0.00832 D36 -0.50862 -0.00001 0.00000 -0.00002 -0.00002 -0.50865 D37 -0.90072 0.00000 0.00000 0.00000 0.00000 -0.90073 D38 1.41680 0.00001 0.00000 0.00000 0.00000 1.41680 D39 -2.21819 0.00001 0.00000 0.00005 0.00005 -2.21813 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.44588 0.00001 0.00000 0.00002 0.00002 -0.44585 D42 -0.43754 0.00001 0.00000 0.00000 0.00000 -0.43754 D43 -0.95450 0.00000 0.00000 0.00000 0.00000 -0.95450 D44 -1.34660 0.00001 0.00000 0.00002 0.00002 -1.34658 D45 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 D46 -1.78065 0.00000 0.00000 0.00005 0.00005 -1.78059 D47 0.43754 -0.00001 0.00000 0.00000 0.00000 0.43754 D48 -0.00834 0.00000 0.00000 0.00002 0.00002 -0.00832 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.51696 -0.00001 0.00000 0.00000 0.00000 -0.51696 D51 -0.90906 0.00000 0.00000 0.00002 0.00002 -0.90904 D52 2.37131 0.00000 0.00000 0.00000 0.00000 2.37130 D53 -1.26368 0.00001 0.00000 0.00005 0.00005 -1.26363 D54 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D55 0.50862 0.00001 0.00000 0.00002 0.00002 0.50865 D56 0.51696 0.00001 0.00000 0.00000 0.00000 0.51696 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.39210 0.00000 0.00000 0.00002 0.00002 -0.39208 D59 2.76341 0.00000 0.00000 -0.00003 -0.00003 2.76338 D60 -0.87158 0.00000 0.00000 0.00003 0.00003 -0.87155 D61 1.34660 -0.00001 0.00000 -0.00002 -0.00002 1.34658 D62 0.90072 0.00000 0.00000 0.00000 0.00000 0.90073 D63 0.90906 0.00000 0.00000 -0.00002 -0.00002 0.90904 D64 0.39210 0.00000 0.00000 -0.00002 -0.00002 0.39208 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 1.87113 0.00000 0.00000 -0.00001 -0.00001 1.87112 D67 -0.31473 0.00000 0.00000 0.00003 0.00003 -0.31470 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.18586 0.00000 0.00000 0.00005 0.00005 -2.18582 D70 -2.31146 0.00000 0.00000 0.00005 0.00005 -2.31141 D71 1.78587 0.00000 0.00000 0.00010 0.00010 1.78596 D72 -2.71328 0.00000 0.00000 0.00001 0.00001 -2.71327 D73 1.38404 -0.00001 0.00000 0.00005 0.00005 1.38410 D74 -1.59800 0.00001 0.00000 0.00002 0.00002 -1.59798 D75 2.49932 0.00001 0.00000 0.00007 0.00007 2.49939 D76 -1.73783 0.00001 0.00000 0.00003 0.00003 -1.73780 D77 2.35949 0.00000 0.00000 0.00008 0.00008 2.35957 D78 -0.53764 0.00000 0.00000 0.00002 0.00002 -0.53762 D79 2.00242 -0.00001 0.00000 -0.00004 -0.00004 2.00238 D80 -2.54006 0.00000 0.00000 0.00006 0.00006 -2.54000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -0.98668 0.00000 0.00000 0.00006 0.00006 -0.98661 D83 1.55338 0.00000 0.00000 0.00001 0.00001 1.55339 D84 0.10291 0.00000 0.00000 0.00006 0.00006 0.10296 D85 2.64297 -0.00001 0.00000 0.00000 0.00000 2.64297 D86 -0.00572 0.00000 0.00000 0.00006 0.00006 -0.00566 D87 3.12587 0.00000 0.00000 -0.00009 -0.00009 3.12578 D88 -2.68739 0.00000 0.00000 0.00003 0.00003 -2.68735 D89 0.44420 0.00000 0.00000 -0.00012 -0.00012 0.44408 D90 1.51773 0.00000 0.00000 0.00005 0.00005 1.51778 D91 -1.63387 0.00000 0.00000 -0.00010 -0.00010 -1.63397 D92 1.94920 -0.00001 0.00000 0.00001 0.00001 1.94921 D93 -1.20240 -0.00001 0.00000 -0.00014 -0.00014 -1.20254 D94 2.35431 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0.00000 0.00000 0.00000 0.00000 0.00000 D113 2.54006 0.00000 0.00000 -0.00006 -0.00006 2.54000 D114 -2.00242 0.00001 0.00000 0.00004 0.00004 -2.00238 D115 0.53764 0.00000 0.00000 -0.00002 -0.00002 0.53762 D116 -1.55338 0.00000 0.00000 -0.00001 -0.00001 -1.55339 D117 0.98668 0.00000 0.00000 -0.00006 -0.00006 0.98661 D118 -2.64297 0.00001 0.00000 0.00000 0.00000 -2.64297 D119 -0.10291 0.00000 0.00000 -0.00006 -0.00006 -0.10296 D120 0.00930 -0.00001 0.00000 -0.00009 -0.00009 0.00921 D121 -3.12437 -0.00001 0.00000 0.00002 0.00002 -3.12435 D122 2.01151 0.00000 0.00000 0.00007 0.00007 2.01158 D123 -2.01151 0.00000 0.00000 -0.00007 -0.00007 -2.01158 D124 1.19958 0.00000 0.00000 0.00002 0.00002 1.19961 D125 -1.77241 0.00000 0.00000 -0.00001 -0.00001 -1.77242 D126 2.95358 0.00001 0.00000 0.00000 0.00000 2.95357 D127 -0.01842 0.00000 0.00000 -0.00004 -0.00004 -0.01845 D128 -0.58775 0.00000 0.00000 -0.00002 -0.00002 -0.58777 D129 2.72344 0.00000 0.00000 -0.00005 -0.00005 2.72339 D130 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D131 -1.54489 0.00001 0.00000 0.00004 0.00004 -1.54485 D132 0.56219 0.00000 0.00000 0.00001 0.00001 0.56220 D133 -0.80486 0.00000 0.00000 0.00001 0.00001 -0.80485 D134 1.21130 0.00000 0.00000 0.00005 0.00005 1.21135 D135 -2.96481 -0.00001 0.00000 0.00002 0.00002 -2.96479 D136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D137 0.80984 0.00000 0.00000 0.00002 0.00002 0.80986 D138 -2.16285 0.00000 0.00000 -0.00002 -0.00002 -2.16287 D139 -0.80984 0.00000 0.00000 -0.00002 -0.00002 -0.80986 D140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D141 -2.97269 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D142 2.16285 0.00000 0.00000 0.00002 0.00002 2.16287 D143 2.97269 0.00000 0.00000 0.00004 0.00004 2.97273 D144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D145 -1.19958 0.00000 0.00000 -0.00002 -0.00002 -1.19961 D146 -2.95358 -0.00001 0.00000 0.00000 0.00000 -2.95357 D147 0.58775 0.00000 0.00000 0.00002 0.00002 0.58777 D148 1.77241 0.00000 0.00000 0.00001 0.00001 1.77242 D149 0.01842 0.00000 0.00000 0.00004 0.00004 0.01845 D150 -2.72344 0.00000 0.00000 0.00005 0.00005 -2.72339 D151 -0.56219 0.00000 0.00000 -0.00001 -0.00001 -0.56220 D152 1.54489 -0.00001 0.00000 -0.00004 -0.00004 1.54485 D153 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D154 2.96481 0.00001 0.00000 -0.00002 -0.00002 2.96479 D155 -1.21130 0.00000 0.00000 -0.00005 -0.00005 -1.21135 D156 0.80486 0.00000 0.00000 -0.00001 -0.00001 0.80485 D157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D158 0.32943 0.00000 0.00000 0.00001 0.00001 0.32945 D159 -0.82535 0.00000 0.00000 0.00001 0.00001 -0.82534 D160 -2.91640 0.00000 0.00000 0.00003 0.00003 -2.91637 D161 1.33589 0.00000 0.00000 0.00002 0.00002 1.33591 D162 -0.32943 0.00000 0.00000 -0.00001 -0.00001 -0.32945 D163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D164 -1.15479 0.00000 0.00000 0.00000 0.00000 -1.15478 D165 3.03735 0.00000 0.00000 0.00002 0.00002 3.03737 D166 1.00645 0.00000 0.00000 0.00001 0.00001 1.00647 D167 0.82535 0.00000 0.00000 -0.00001 -0.00001 0.82534 D168 1.15479 0.00000 0.00000 0.00000 0.00000 1.15478 D169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D170 -2.09105 0.00000 0.00000 0.00002 0.00002 -2.09103 D171 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D172 -1.33589 0.00000 0.00000 -0.00002 -0.00002 -1.33591 D173 -1.00645 0.00000 0.00000 -0.00001 -0.00001 -1.00647 D174 -2.16124 0.00000 0.00000 -0.00001 -0.00001 -2.16125 D175 2.03090 0.00000 0.00000 0.00001 0.00001 2.03091 D176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D177 2.91640 0.00000 0.00000 -0.00003 -0.00003 2.91637 D178 -3.03735 0.00000 0.00000 -0.00002 -0.00002 -3.03737 D179 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09103 D180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D181 -2.03090 0.00000 0.00000 -0.00001 -0.00001 -2.03091 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-5.960880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4893 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4084 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1624 -DE/DX = 0.0 ! ! R7 R(2,11) 2.7065 -DE/DX = 0.0 ! ! R8 R(2,14) 2.5609 -DE/DX = 0.0 ! ! R9 R(2,18) 2.7278 -DE/DX = 0.0 ! ! R10 R(2,19) 2.7212 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4893 -DE/DX = 0.0 ! ! R12 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(3,12) 2.7065 -DE/DX = 0.0 ! ! R14 R(3,13) 2.1624 -DE/DX = 0.0 ! ! R15 R(3,17) 2.5609 -DE/DX = 0.0 ! ! R16 R(3,21) 2.7278 -DE/DX = 0.0 ! ! R17 R(3,23) 2.7212 -DE/DX = 0.0 ! ! R18 R(4,7) 1.409 -DE/DX = 0.0 ! ! R19 R(4,8) 1.2206 -DE/DX = -0.0001 ! ! R20 R(5,10) 2.3993 -DE/DX = 0.0 ! ! R21 R(5,18) 2.6658 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3993 -DE/DX = 0.0 ! ! R23 R(6,21) 2.6658 -DE/DX = 0.0 ! ! R24 R(10,11) 1.3932 -DE/DX = -0.0001 ! ! R25 R(10,14) 1.1023 -DE/DX = 0.0 ! ! R26 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R27 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R28 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R29 R(12,13) 1.3932 -DE/DX = -0.0001 ! ! R30 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R31 R(13,17) 1.1023 -DE/DX = 0.0 ! ! R32 R(13,21) 1.4905 -DE/DX = 0.0 ! ! R33 R(18,19) 1.1225 -DE/DX = 0.0 ! ! R34 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R35 R(18,21) 1.523 -DE/DX = 0.0 ! ! R36 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R37 R(21,23) 1.1225 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0178 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.7631 -DE/DX = 0.0 ! ! A3 A(7,1,9) 116.217 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9993 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.5062 -DE/DX = 0.0 ! ! A6 A(1,2,10) 100.0225 -DE/DX = 0.0 ! ! A7 A(1,2,11) 81.6003 -DE/DX = 0.0 ! ! A8 A(1,2,14) 89.8643 -DE/DX = 0.0 ! ! A9 A(1,2,18) 132.8484 -DE/DX = 0.0 ! ! A10 A(1,2,19) 146.0713 -DE/DX = 0.0 ! ! A11 A(3,2,5) 126.1501 -DE/DX = 0.0 ! ! A12 A(3,2,10) 107.5791 -DE/DX = 0.0 ! ! A13 A(3,2,11) 89.8814 -DE/DX = 0.0 ! ! A14 A(3,2,14) 132.8039 -DE/DX = 0.0 ! ! A15 A(3,2,18) 91.2036 -DE/DX = 0.0 ! ! A16 A(3,2,19) 99.3093 -DE/DX = 0.0 ! ! A17 A(5,2,11) 119.2231 -DE/DX = 0.0 ! ! A18 A(5,2,14) 73.8935 -DE/DX = 0.0 ! ! A19 A(5,2,19) 52.5345 -DE/DX = 0.0 ! ! A20 A(10,2,19) 50.7208 -DE/DX = 0.0 ! ! A21 A(11,2,14) 48.4586 -DE/DX = 0.0 ! ! A22 A(11,2,18) 54.7011 -DE/DX = 0.0 ! ! A23 A(11,2,19) 77.3463 -DE/DX = 0.0 ! ! A24 A(14,2,18) 49.3119 -DE/DX = 0.0 ! ! A25 A(14,2,19) 56.3019 -DE/DX = 0.0 ! ! A26 A(2,3,4) 106.9993 -DE/DX = 0.0 ! ! A27 A(2,3,6) 126.1501 -DE/DX = 0.0 ! ! A28 A(2,3,12) 89.8814 -DE/DX = 0.0 ! ! A29 A(2,3,13) 107.5791 -DE/DX = 0.0 ! ! A30 A(2,3,17) 132.8039 -DE/DX = 0.0 ! ! A31 A(2,3,21) 91.2036 -DE/DX = 0.0 ! ! A32 A(2,3,23) 99.3093 -DE/DX = 0.0 ! ! A33 A(4,3,6) 120.5062 -DE/DX = 0.0 ! ! A34 A(4,3,12) 81.6003 -DE/DX = 0.0 ! ! A35 A(4,3,13) 100.0225 -DE/DX = 0.0 ! ! A36 A(4,3,17) 89.8643 -DE/DX = 0.0 ! ! A37 A(4,3,21) 132.8484 -DE/DX = 0.0 ! ! A38 A(4,3,23) 146.0713 -DE/DX = 0.0 ! ! A39 A(6,3,12) 119.2231 -DE/DX = 0.0 ! ! A40 A(6,3,17) 73.8935 -DE/DX = 0.0 ! ! A41 A(6,3,23) 52.5345 -DE/DX = 0.0 ! ! A42 A(12,3,17) 48.4586 -DE/DX = 0.0 ! ! A43 A(12,3,21) 54.7011 -DE/DX = 0.0 ! ! A44 A(12,3,23) 77.3463 -DE/DX = 0.0 ! ! A45 A(13,3,23) 50.7208 -DE/DX = 0.0 ! ! A46 A(17,3,21) 49.3119 -DE/DX = 0.0 ! ! A47 A(17,3,23) 56.3019 -DE/DX = 0.0 ! ! A48 A(3,4,7) 109.0178 -DE/DX = 0.0 ! ! A49 A(3,4,8) 134.7631 -DE/DX = 0.0 ! ! A50 A(7,4,8) 116.217 -DE/DX = 0.0 ! ! A51 A(1,7,4) 107.9629 -DE/DX = 0.0 ! ! A52 A(5,10,11) 123.7088 -DE/DX = 0.0 ! ! A53 A(5,10,14) 81.607 -DE/DX = 0.0 ! ! A54 A(11,10,14) 119.971 -DE/DX = 0.0 ! ! A55 A(11,10,18) 119.9192 -DE/DX = 0.0 ! ! A56 A(14,10,18) 116.2614 -DE/DX = 0.0 ! ! A57 A(2,11,12) 90.1186 -DE/DX = 0.0 ! ! A58 A(2,11,15) 118.7268 -DE/DX = 0.0 ! ! A59 A(10,11,12) 118.217 -DE/DX = 0.0 ! ! A60 A(10,11,15) 120.7276 -DE/DX = 0.0 ! ! A61 A(12,11,15) 120.3313 -DE/DX = 0.0 ! ! A62 A(3,12,11) 90.1186 -DE/DX = 0.0 ! ! A63 A(3,12,16) 118.7268 -DE/DX = 0.0 ! ! A64 A(11,12,13) 118.217 -DE/DX = 0.0 ! ! A65 A(11,12,16) 120.3313 -DE/DX = 0.0 ! ! A66 A(13,12,16) 120.7276 -DE/DX = 0.0 ! ! A67 A(6,13,12) 123.7088 -DE/DX = 0.0 ! ! A68 A(6,13,17) 81.607 -DE/DX = 0.0 ! ! A69 A(12,13,17) 119.971 -DE/DX = 0.0 ! ! A70 A(12,13,21) 119.9192 -DE/DX = 0.0 ! ! A71 A(17,13,21) 116.2614 -DE/DX = 0.0 ! ! A72 A(2,18,20) 158.1053 -DE/DX = 0.0 ! ! A73 A(2,18,21) 88.7964 -DE/DX = 0.0 ! ! A74 A(5,18,19) 55.557 -DE/DX = 0.0 ! ! A75 A(5,18,20) 147.6516 -DE/DX = 0.0 ! ! A76 A(5,18,21) 102.7296 -DE/DX = 0.0 ! ! A77 A(10,18,19) 110.0808 -DE/DX = 0.0 ! ! A78 A(10,18,20) 107.4554 -DE/DX = 0.0 ! ! A79 A(10,18,21) 113.5619 -DE/DX = 0.0 ! ! A80 A(19,18,20) 106.4377 -DE/DX = 0.0 ! ! A81 A(19,18,21) 109.9452 -DE/DX = 0.0 ! ! A82 A(20,18,21) 109.0789 -DE/DX = 0.0 ! ! A83 A(3,21,18) 88.7964 -DE/DX = 0.0 ! ! A84 A(3,21,22) 158.1053 -DE/DX = 0.0 ! ! A85 A(6,21,18) 102.7296 -DE/DX = 0.0 ! ! A86 A(6,21,22) 147.6516 -DE/DX = 0.0 ! ! A87 A(6,21,23) 55.557 -DE/DX = 0.0 ! ! A88 A(13,21,18) 113.5619 -DE/DX = 0.0 ! ! A89 A(13,21,22) 107.4554 -DE/DX = 0.0 ! ! A90 A(13,21,23) 110.0808 -DE/DX = 0.0 ! ! A91 A(18,21,22) 109.0789 -DE/DX = 0.0 ! ! A92 A(18,21,23) 109.9452 -DE/DX = 0.0 ! ! A93 A(22,21,23) 106.4377 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3276 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 153.9759 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) -111.681 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -86.9596 -DE/DX = 0.0 ! ! D5 D(7,1,2,14) -134.8922 -DE/DX = 0.0 ! ! D6 D(7,1,2,18) -107.945 -DE/DX = 0.0 ! ! D7 D(7,1,2,19) -138.9186 -DE/DX = 0.0 ! ! D8 D(9,1,2,3) -179.0989 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) -25.4506 -DE/DX = 0.0 ! ! D10 D(9,1,2,10) 68.8925 -DE/DX = 0.0 ! ! D11 D(9,1,2,11) 93.6139 -DE/DX = 0.0 ! ! D12 D(9,1,2,14) 45.6813 -DE/DX = 0.0 ! ! D13 D(9,1,2,18) 72.6286 -DE/DX = 0.0 ! ! D14 D(9,1,2,19) 41.6549 -DE/DX = 0.0 ! ! D15 D(2,1,7,4) -0.5327 -DE/DX = 0.0 ! ! D16 D(9,1,7,4) 179.0134 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 151.7305 -DE/DX = 0.0 ! ! D19 D(1,2,3,12) -81.1769 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -106.7238 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -106.246 -DE/DX = 0.0 ! ! D22 D(1,2,3,21) -135.8658 -DE/DX = 0.0 ! ! D23 D(1,2,3,23) -158.3315 -DE/DX = 0.0 ! ! D24 D(5,2,3,4) -151.7305 -DE/DX = 0.0 ! ! D25 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D26 D(5,2,3,12) 127.0926 -DE/DX = 0.0 ! ! D27 D(5,2,3,13) 101.5457 -DE/DX = 0.0 ! ! D28 D(5,2,3,17) 102.0235 -DE/DX = 0.0 ! ! D29 D(5,2,3,21) 72.4037 -DE/DX = 0.0 ! ! D30 D(5,2,3,23) 49.938 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) 106.7238 -DE/DX = 0.0 ! ! D32 D(10,2,3,6) -101.5457 -DE/DX = 0.0 ! ! D33 D(10,2,3,12) 25.5469 -DE/DX = 0.0 ! ! D34 D(10,2,3,13) 0.0 -DE/DX = 0.0 ! ! D35 D(10,2,3,17) 0.4778 -DE/DX = 0.0 ! ! D36 D(10,2,3,21) -29.142 -DE/DX = 0.0 ! ! D37 D(10,2,3,23) -51.6077 -DE/DX = 0.0 ! ! D38 D(11,2,3,4) 81.1769 -DE/DX = 0.0 ! ! D39 D(11,2,3,6) -127.0926 -DE/DX = 0.0 ! ! D40 D(11,2,3,12) 0.0 -DE/DX = 0.0 ! ! D41 D(11,2,3,13) -25.5469 -DE/DX = 0.0 ! ! D42 D(11,2,3,17) -25.0692 -DE/DX = 0.0 ! ! D43 D(11,2,3,21) -54.689 -DE/DX = 0.0 ! ! D44 D(11,2,3,23) -77.1546 -DE/DX = 0.0 ! ! D45 D(14,2,3,4) 106.246 -DE/DX = 0.0 ! ! D46 D(14,2,3,6) -102.0235 -DE/DX = 0.0 ! ! D47 D(14,2,3,12) 25.0692 -DE/DX = 0.0 ! ! D48 D(14,2,3,13) -0.4778 -DE/DX = 0.0 ! ! D49 D(14,2,3,17) 0.0 -DE/DX = 0.0 ! ! D50 D(14,2,3,21) -29.6198 -DE/DX = 0.0 ! ! D51 D(14,2,3,23) -52.0855 -DE/DX = 0.0 ! ! D52 D(18,2,3,4) 135.8658 -DE/DX = 0.0 ! ! D53 D(18,2,3,6) -72.4037 -DE/DX = 0.0 ! ! D54 D(18,2,3,12) 54.689 -DE/DX = 0.0 ! ! D55 D(18,2,3,13) 29.142 -DE/DX = 0.0 ! ! D56 D(18,2,3,17) 29.6198 -DE/DX = 0.0 ! ! D57 D(18,2,3,21) 0.0 -DE/DX = 0.0 ! ! D58 D(18,2,3,23) -22.4657 -DE/DX = 0.0 ! ! D59 D(19,2,3,4) 158.3315 -DE/DX = 0.0 ! ! D60 D(19,2,3,6) -49.938 -DE/DX = 0.0 ! ! D61 D(19,2,3,12) 77.1546 -DE/DX = 0.0 ! ! D62 D(19,2,3,13) 51.6077 -DE/DX = 0.0 ! ! D63 D(19,2,3,17) 52.0855 -DE/DX = 0.0 ! ! D64 D(19,2,3,21) 22.4657 -DE/DX = 0.0 ! ! D65 D(19,2,3,23) 0.0 -DE/DX = 0.0 ! ! D66 D(1,2,11,12) 107.2077 -DE/DX = 0.0 ! ! D67 D(1,2,11,15) -18.033 -DE/DX = 0.0 ! ! D68 D(3,2,11,12) 0.0 -DE/DX = 0.0 ! ! D69 D(3,2,11,15) -125.2407 -DE/DX = 0.0 ! ! D70 D(5,2,11,12) -132.4367 -DE/DX = 0.0 ! ! D71 D(5,2,11,15) 102.3226 -DE/DX = 0.0 ! ! D72 D(14,2,11,12) -155.4595 -DE/DX = 0.0 ! ! D73 D(14,2,11,15) 79.2999 -DE/DX = 0.0 ! ! D74 D(18,2,11,12) -91.5588 -DE/DX = 0.0 ! ! D75 D(18,2,11,15) 143.2005 -DE/DX = 0.0 ! ! D76 D(19,2,11,12) -99.5702 -DE/DX = 0.0 ! ! D77 D(19,2,11,15) 135.1891 -DE/DX = 0.0 ! ! D78 D(1,2,18,20) -30.8046 -DE/DX = 0.0 ! ! D79 D(1,2,18,21) 114.7302 -DE/DX = 0.0 ! ! D80 D(3,2,18,20) -145.5348 -DE/DX = 0.0 ! ! D81 D(3,2,18,21) 0.0 -DE/DX = 0.0 ! ! D82 D(11,2,18,20) -56.5325 -DE/DX = 0.0 ! ! D83 D(11,2,18,21) 89.0023 -DE/DX = 0.0 ! ! D84 D(14,2,18,20) 5.8962 -DE/DX = 0.0 ! ! D85 D(14,2,18,21) 151.431 -DE/DX = 0.0 ! ! D86 D(2,3,4,7) -0.3276 -DE/DX = 0.0 ! ! D87 D(2,3,4,8) 179.0989 -DE/DX = 0.0 ! ! D88 D(6,3,4,7) -153.9759 -DE/DX = 0.0 ! ! D89 D(6,3,4,8) 25.4506 -DE/DX = 0.0 ! ! D90 D(12,3,4,7) 86.9596 -DE/DX = 0.0 ! ! D91 D(12,3,4,8) -93.6139 -DE/DX = 0.0 ! ! D92 D(13,3,4,7) 111.681 -DE/DX = 0.0 ! ! D93 D(13,3,4,8) -68.8925 -DE/DX = 0.0 ! ! D94 D(17,3,4,7) 134.8922 -DE/DX = 0.0 ! ! D95 D(17,3,4,8) -45.6813 -DE/DX = 0.0 ! ! D96 D(21,3,4,7) 107.945 -DE/DX = 0.0 ! ! D97 D(21,3,4,8) -72.6286 -DE/DX = 0.0 ! ! D98 D(23,3,4,7) 138.9186 -DE/DX = 0.0 ! ! D99 D(23,3,4,8) -41.6549 -DE/DX = 0.0 ! ! D100 D(2,3,12,11) 0.0 -DE/DX = 0.0 ! ! D101 D(2,3,12,16) 125.2407 -DE/DX = 0.0 ! ! D102 D(4,3,12,11) -107.2077 -DE/DX = 0.0 ! ! D103 D(4,3,12,16) 18.033 -DE/DX = 0.0 ! ! D104 D(6,3,12,11) 132.4367 -DE/DX = 0.0 ! ! D105 D(6,3,12,16) -102.3226 -DE/DX = 0.0 ! ! D106 D(17,3,12,11) 155.4595 -DE/DX = 0.0 ! ! D107 D(17,3,12,16) -79.2999 -DE/DX = 0.0 ! ! D108 D(21,3,12,11) 91.5588 -DE/DX = 0.0 ! ! D109 D(21,3,12,16) -143.2005 -DE/DX = 0.0 ! ! D110 D(23,3,12,11) 99.5702 -DE/DX = 0.0 ! ! D111 D(23,3,12,16) -135.1891 -DE/DX = 0.0 ! ! D112 D(2,3,21,18) 0.0 -DE/DX = 0.0 ! ! D113 D(2,3,21,22) 145.5348 -DE/DX = 0.0 ! ! D114 D(4,3,21,18) -114.7302 -DE/DX = 0.0 ! ! D115 D(4,3,21,22) 30.8046 -DE/DX = 0.0 ! ! D116 D(12,3,21,18) -89.0023 -DE/DX = 0.0 ! ! D117 D(12,3,21,22) 56.5325 -DE/DX = 0.0 ! ! D118 D(17,3,21,18) -151.431 -DE/DX = 0.0 ! ! D119 D(17,3,21,22) -5.8962 -DE/DX = 0.0 ! ! D120 D(3,4,7,1) 0.5327 -DE/DX = 0.0 ! ! D121 D(8,4,7,1) -179.0134 -DE/DX = 0.0 ! ! D122 D(2,5,10,18) 115.2512 -DE/DX = 0.0 ! ! D123 D(3,6,13,21) -115.2512 -DE/DX = 0.0 ! ! D124 D(5,10,11,12) 68.7309 -DE/DX = 0.0 ! ! D125 D(5,10,11,15) -101.5517 -DE/DX = 0.0 ! ! D126 D(14,10,11,12) 169.2274 -DE/DX = 0.0 ! ! D127 D(14,10,11,15) -1.0552 -DE/DX = 0.0 ! ! D128 D(18,10,11,12) -33.6757 -DE/DX = 0.0 ! ! D129 D(18,10,11,15) 156.0417 -DE/DX = 0.0 ! ! D130 D(11,10,18,19) 155.967 -DE/DX = 0.0 ! ! D131 D(11,10,18,20) -88.5157 -DE/DX = 0.0 ! ! D132 D(11,10,18,21) 32.2109 -DE/DX = 0.0 ! ! D133 D(14,10,18,19) -46.1151 -DE/DX = 0.0 ! ! D134 D(14,10,18,20) 69.4022 -DE/DX = 0.0 ! ! D135 D(14,10,18,21) -169.8712 -DE/DX = 0.0 ! ! D136 D(2,11,12,3) 0.0 -DE/DX = 0.0 ! ! D137 D(2,11,12,13) 46.4003 -DE/DX = 0.0 ! ! D138 D(2,11,12,16) -123.9223 -DE/DX = 0.0 ! ! D139 D(10,11,12,3) -46.4003 -DE/DX = 0.0 ! ! D140 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D141 D(10,11,12,16) -170.3226 -DE/DX = 0.0 ! ! D142 D(15,11,12,3) 123.9223 -DE/DX = 0.0 ! ! D143 D(15,11,12,13) 170.3226 -DE/DX = 0.0 ! ! D144 D(15,11,12,16) 0.0 -DE/DX = 0.0 ! ! D145 D(11,12,13,6) -68.7309 -DE/DX = 0.0 ! ! D146 D(11,12,13,17) -169.2274 -DE/DX = 0.0 ! ! D147 D(11,12,13,21) 33.6757 -DE/DX = 0.0 ! ! D148 D(16,12,13,6) 101.5517 -DE/DX = 0.0 ! ! D149 D(16,12,13,17) 1.0552 -DE/DX = 0.0 ! ! D150 D(16,12,13,21) -156.0417 -DE/DX = 0.0 ! ! D151 D(12,13,21,18) -32.2109 -DE/DX = 0.0 ! ! D152 D(12,13,21,22) 88.5157 -DE/DX = 0.0 ! ! D153 D(12,13,21,23) -155.967 -DE/DX = 0.0 ! ! D154 D(17,13,21,18) 169.8712 -DE/DX = 0.0 ! ! D155 D(17,13,21,22) -69.4022 -DE/DX = 0.0 ! ! D156 D(17,13,21,23) 46.1151 -DE/DX = 0.0 ! ! D157 D(2,18,21,3) 0.0 -DE/DX = 0.0 ! ! D158 D(2,18,21,6) 18.8751 -DE/DX = 0.0 ! ! D159 D(2,18,21,13) -47.2892 -DE/DX = 0.0 ! ! D160 D(2,18,21,22) -167.0975 -DE/DX = 0.0 ! ! D161 D(2,18,21,23) 76.5408 -DE/DX = 0.0 ! ! D162 D(5,18,21,3) -18.8751 -DE/DX = 0.0 ! ! D163 D(5,18,21,6) 0.0 -DE/DX = 0.0 ! ! D164 D(5,18,21,13) -66.1643 -DE/DX = 0.0 ! ! D165 D(5,18,21,22) 174.0274 -DE/DX = 0.0 ! ! D166 D(5,18,21,23) 57.6656 -DE/DX = 0.0 ! ! D167 D(10,18,21,3) 47.2892 -DE/DX = 0.0 ! ! D168 D(10,18,21,6) 66.1643 -DE/DX = 0.0 ! ! D169 D(10,18,21,13) 0.0 -DE/DX = 0.0 ! ! D170 D(10,18,21,22) -119.8083 -DE/DX = 0.0 ! ! D171 D(10,18,21,23) 123.8299 -DE/DX = 0.0 ! ! D172 D(19,18,21,3) -76.5408 -DE/DX = 0.0 ! ! D173 D(19,18,21,6) -57.6656 -DE/DX = 0.0 ! ! D174 D(19,18,21,13) -123.8299 -DE/DX = 0.0 ! ! D175 D(19,18,21,22) 116.3618 -DE/DX = 0.0 ! ! D176 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D177 D(20,18,21,3) 167.0975 -DE/DX = 0.0 ! ! D178 D(20,18,21,6) -174.0274 -DE/DX = 0.0 ! ! D179 D(20,18,21,13) 119.8083 -DE/DX = 0.0 ! ! D180 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 14:17:52 2011.