Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\puppyts_2.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt=(calcfc,ts,noeigen) am1 geom=connectivity ----------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84603 0.69843 1.43614 C -1.30351 1.35722 0.29715 C -1.30337 -1.35727 0.29669 C -0.84598 -0.6988 1.43592 H -0.34888 1.2541 2.24575 H -0.34884 -1.25469 2.24539 C 0.2773 0.70425 -1.02628 H -0.14223 1.34891 -1.80273 C 0.27728 -0.70423 -1.02619 H -0.14223 -1.34897 -1.8026 H -1.15328 -2.44427 0.1913 H -1.15342 2.44425 0.19203 C -2.40176 -0.76141 -0.51584 H -2.35269 -1.14413 -1.56986 H -3.37627 -1.12957 -0.08815 C -2.40179 0.76155 -0.51563 H -2.35269 1.14459 -1.56954 H -3.37635 1.12955 -0.08789 C 1.46696 1.13966 -0.24332 C 1.46699 -1.13958 -0.24324 O 1.94941 2.21963 0.05786 O 1.94945 -2.21953 0.05796 O 2.15491 0.00006 0.21842 Add virtual bond connecting atoms C7 and C2 Dist= 4.09D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.22D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H10 and H14 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1626 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1622 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4893 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.2321 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.4893 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.2321 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4089 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.216 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7318 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3283 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7483 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9724 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.923 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0402 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.833 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2573 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.7511 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9715 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9199 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0362 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.8445 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2574 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2154 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.329 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7317 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.6285 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.5711 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 100.0156 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.1493 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.5098 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.9988 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 104.5914 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.583 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 88.6165 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 100.0239 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 126.1489 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 106.9981 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 120.5075 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 104.5907 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.0828 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 107.456 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 113.5596 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 106.4394 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 109.9444 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.0782 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 99.9328 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 113.5592 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.0838 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 107.4549 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 109.9453 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.0781 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 106.439 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 99.9424 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 134.7619 calculate D2E/DX2 analytically ! ! A48 A(7,19,23) 109.0174 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 116.2186 calculate D2E/DX2 analytically ! ! A50 A(9,20,22) 134.7603 calculate D2E/DX2 analytically ! ! A51 A(9,20,23) 109.0176 calculate D2E/DX2 analytically ! ! A52 A(22,20,23) 116.2199 calculate D2E/DX2 analytically ! ! A53 A(19,23,20) 107.9653 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.8785 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2244 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6764 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.4057 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.0599 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.0393 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0029 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3272 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.322 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0023 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.7943 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.5181 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.033 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.1411 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.1713 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 67.6202 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.2675 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.4202 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -174.9712 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.2101 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.9666 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.5134 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4353 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.3212 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8412 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8687 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1121 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.4079 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.887 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.3967 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2296 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.0541 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.6825 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.0338 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.5362 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.7786 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.0213 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.1882 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.1265 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -67.6307 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.4014 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.2838 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 174.9589 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.9732 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.5063 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.2183 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.3181 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8387 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.4367 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1167 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.4039 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.8715 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -38.7837 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 72.1006 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -139.609 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) 0.0101 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 101.5547 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -106.7164 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -101.541 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) 0.0036 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 151.7326 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 106.7225 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -151.7329 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) -0.004 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) -68.9018 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,23) 111.6783 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) 25.4488 calculate D2E/DX2 analytically ! ! D68 D(8,7,19,23) -153.9711 calculate D2E/DX2 analytically ! ! D69 D(9,7,19,21) 179.1013 calculate D2E/DX2 analytically ! ! D70 D(9,7,19,23) -0.3186 calculate D2E/DX2 analytically ! ! D71 D(7,8,17,16) 20.1168 calculate D2E/DX2 analytically ! ! D72 D(3,9,10,14) 38.8024 calculate D2E/DX2 analytically ! ! D73 D(7,9,10,14) -72.0876 calculate D2E/DX2 analytically ! ! D74 D(20,9,10,14) 139.63 calculate D2E/DX2 analytically ! ! D75 D(3,9,20,22) 68.8913 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,23) -111.6878 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,22) -179.0957 calculate D2E/DX2 analytically ! ! D78 D(7,9,20,23) 0.3253 calculate D2E/DX2 analytically ! ! D79 D(10,9,20,22) -25.4497 calculate D2E/DX2 analytically ! ! D80 D(10,9,20,23) 153.9713 calculate D2E/DX2 analytically ! ! D81 D(9,10,14,13) -20.1462 calculate D2E/DX2 analytically ! ! D82 D(3,13,14,10) -33.7909 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,10) -149.9511 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,10) 92.0404 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) -0.0048 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 123.8271 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -119.81 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -123.835 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) -0.0031 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 116.3598 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 119.8022 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -116.3659 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) -0.003 calculate D2E/DX2 analytically ! ! D94 D(2,16,17,8) 33.814 calculate D2E/DX2 analytically ! ! D95 D(13,16,17,8) -92.0181 calculate D2E/DX2 analytically ! ! D96 D(18,16,17,8) 149.9732 calculate D2E/DX2 analytically ! ! D97 D(7,19,23,20) 0.5223 calculate D2E/DX2 analytically ! ! D98 D(21,19,23,20) -179.0186 calculate D2E/DX2 analytically ! ! D99 D(9,20,23,19) -0.5248 calculate D2E/DX2 analytically ! ! D100 D(22,20,23,19) 179.0169 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846025 0.698434 1.436135 2 6 0 -1.303505 1.357222 0.297146 3 6 0 -1.303368 -1.357271 0.296686 4 6 0 -0.845979 -0.698803 1.435923 5 1 0 -0.348882 1.254097 2.245752 6 1 0 -0.348835 -1.254689 2.245385 7 6 0 0.277304 0.704248 -1.026275 8 1 0 -0.142227 1.348913 -1.802731 9 6 0 0.277277 -0.704226 -1.026186 10 1 0 -0.142234 -1.348972 -1.802596 11 1 0 -1.153281 -2.444273 0.191295 12 1 0 -1.153421 2.444252 0.192034 13 6 0 -2.401756 -0.761411 -0.515841 14 1 0 -2.352690 -1.144134 -1.569863 15 1 0 -3.376268 -1.129571 -0.088150 16 6 0 -2.401790 0.761554 -0.515631 17 1 0 -2.352685 1.144587 -1.569539 18 1 0 -3.376345 1.129552 -0.087888 19 6 0 1.466964 1.139663 -0.243315 20 6 0 1.466991 -1.139576 -0.243242 21 8 0 1.949409 2.219627 0.057859 22 8 0 1.949449 -2.219529 0.057955 23 8 0 2.154915 0.000055 0.218424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.394458 2.714493 0.000000 4 C 1.397237 2.394448 1.393071 0.000000 5 H 1.100633 2.172327 3.395459 2.171807 0.000000 6 H 2.171813 3.395454 2.172345 1.100632 2.508786 7 C 2.706541 2.162585 2.915238 3.048399 3.376478 8 H 3.377678 2.399608 3.616522 3.895804 4.054863 9 C 3.048325 2.915415 2.162151 2.706236 3.864283 10 H 3.895712 3.616760 2.399018 3.377274 4.817447 11 H 3.394207 3.805934 1.102364 2.165687 4.306483 12 H 2.165678 1.102365 3.805918 3.394197 2.506294 13 C 2.891653 2.521053 1.490539 2.496747 3.987852 14 H 3.834204 3.292916 2.151862 3.391644 4.932107 15 H 3.473784 3.260205 2.120580 2.985083 4.504890 16 C 2.496754 1.490522 2.521073 2.891670 3.475955 17 H 3.391630 2.151861 3.292895 3.834195 4.310877 18 H 2.985135 2.120554 3.260279 3.473850 3.824516 19 C 2.892258 2.831065 3.768424 3.398456 3.083155 20 C 3.398328 3.768510 2.830866 2.892007 3.901558 21 O 3.468159 3.373789 4.840640 4.269718 3.316816 22 O 4.269492 4.840668 3.373618 3.467827 4.704770 23 O 3.313034 3.716015 3.715936 3.313015 3.457120 6 7 8 9 10 6 H 0.000000 7 C 3.864355 0.000000 8 H 4.817538 1.092924 0.000000 9 C 3.376122 1.408474 2.234812 0.000000 10 H 4.054346 2.234815 2.697885 1.092932 0.000000 11 H 2.506298 3.666365 4.403025 2.560570 2.489478 12 H 4.306480 2.561028 2.490255 3.666588 4.403362 13 C 3.475943 3.096137 3.348884 2.727809 2.665784 14 H 4.310890 3.260195 3.340009 2.721365 2.232093 15 H 3.824446 4.194229 4.420599 3.795948 3.666938 16 C 3.987865 2.727927 2.665941 3.096220 3.349058 17 H 4.932097 2.721374 2.232096 3.260375 3.340396 18 H 4.504951 3.796130 3.667196 4.194294 4.420722 19 C 3.901753 1.489263 2.250569 2.329843 3.348758 20 C 3.082814 2.329846 3.348756 1.489278 2.250564 21 O 4.705111 2.503529 2.931702 3.538375 4.535544 22 O 3.316305 3.538375 4.535531 2.503530 2.931665 23 O 3.457126 2.360209 3.343852 2.360210 3.343843 11 12 13 14 15 11 H 0.000000 12 H 4.888525 0.000000 13 C 2.211505 3.512222 0.000000 14 H 2.496121 4.173612 1.122429 0.000000 15 H 2.597730 4.218028 1.126115 1.800943 0.000000 16 C 3.512242 2.211490 1.522965 2.178408 2.169954 17 H 4.173610 2.496097 2.178420 2.288721 2.900695 18 H 4.218078 2.597727 2.169956 2.900649 2.259123 19 C 4.460848 2.959375 4.319184 4.643836 5.350738 20 C 2.959203 4.460924 3.896732 4.043502 4.845752 21 O 5.603254 3.113842 5.305502 5.698458 6.292955 22 O 3.113715 5.603270 4.624752 4.723840 5.438071 23 O 4.113349 4.113378 4.677844 4.982534 5.653674 16 17 18 19 20 16 C 0.000000 17 H 1.122429 0.000000 18 H 1.126119 1.800943 0.000000 19 C 3.896714 4.043342 4.845813 0.000000 20 C 4.319254 4.643963 5.350792 2.279239 0.000000 21 O 4.624695 4.723574 5.438121 1.220566 3.406998 22 O 5.305576 5.698629 6.292988 3.407011 1.220567 23 O 4.677850 4.982492 5.653709 1.408966 1.408948 21 22 23 21 O 0.000000 22 O 4.439156 0.000000 23 O 2.234841 2.234842 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846025 0.698434 1.436135 2 6 0 -1.303505 1.357222 0.297146 3 6 0 -1.303368 -1.357271 0.296686 4 6 0 -0.845979 -0.698803 1.435923 5 1 0 -0.348882 1.254097 2.245752 6 1 0 -0.348835 -1.254689 2.245385 7 6 0 0.277304 0.704248 -1.026275 8 1 0 -0.142227 1.348913 -1.802731 9 6 0 0.277277 -0.704226 -1.026186 10 1 0 -0.142234 -1.348972 -1.802596 11 1 0 -1.153281 -2.444273 0.191295 12 1 0 -1.153421 2.444252 0.192034 13 6 0 -2.401756 -0.761411 -0.515841 14 1 0 -2.352690 -1.144134 -1.569863 15 1 0 -3.376268 -1.129571 -0.088150 16 6 0 -2.401790 0.761554 -0.515631 17 1 0 -2.352685 1.144587 -1.569539 18 1 0 -3.376345 1.129552 -0.087888 19 6 0 1.466964 1.139663 -0.243315 20 6 0 1.466991 -1.139576 -0.243242 21 8 0 1.949409 2.219627 0.057859 22 8 0 1.949449 -2.219529 0.057955 23 8 0 2.154915 0.000055 0.218424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578061 0.8581093 0.6509585 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6229035254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047896246E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.11D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55276 -1.45886 -1.44115 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96998 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150388 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150334 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847284 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 4.206957 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826730 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206827 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826736 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861280 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140037 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909899 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909891 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678877 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678892 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265267 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258662 Mulliken charges: 1 1 C -0.150388 2 C -0.083393 3 C -0.083441 4 C -0.150334 5 H 0.152716 6 H 0.152717 7 C -0.206957 8 H 0.173270 9 C -0.206827 10 H 0.173264 11 H 0.138720 12 H 0.138725 13 C -0.140037 14 H 0.090101 15 H 0.099378 16 C -0.140040 17 H 0.090109 18 H 0.099379 19 C 0.321123 20 C 0.321108 21 O -0.265267 22 O -0.265265 23 O -0.258662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002329 2 C 0.055332 3 C 0.055279 4 C 0.002383 7 C -0.033687 9 C -0.033563 13 C 0.049441 16 C 0.049448 19 C 0.321123 20 C 0.321108 21 O -0.265267 22 O -0.265265 23 O -0.258662 APT charges: 1 1 C -0.150388 2 C -0.083393 3 C -0.083441 4 C -0.150334 5 H 0.152716 6 H 0.152717 7 C -0.206957 8 H 0.173270 9 C -0.206827 10 H 0.173264 11 H 0.138720 12 H 0.138725 13 C -0.140037 14 H 0.090101 15 H 0.099378 16 C -0.140040 17 H 0.090109 18 H 0.099379 19 C 0.321123 20 C 0.321108 21 O -0.265267 22 O -0.265265 23 O -0.258662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002329 2 C 0.055332 3 C 0.055279 4 C 0.002383 7 C -0.033687 9 C -0.033563 13 C 0.049441 16 C 0.049448 19 C 0.321123 20 C 0.321108 21 O -0.265267 22 O -0.265265 23 O -0.258662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8569 Y= -0.0004 Z= -1.9279 Tot= 6.1660 N-N= 4.686229035254D+02 E-N=-8.394492844550D+02 KE=-4.711706080010D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.324 0.002 116.027 -0.814 -0.004 72.226 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000478 -0.000000888 -0.000000782 2 6 0.000012309 0.000004185 -0.000010971 3 6 -0.000003377 0.000002184 0.000010436 4 6 -0.000002505 -0.000000115 -0.000000954 5 1 -0.000001153 -0.000000037 -0.000000688 6 1 -0.000000369 -0.000000078 -0.000001026 7 6 0.000017215 0.000023157 0.000031180 8 1 -0.000006456 0.000002023 0.000008501 9 6 0.000022428 -0.000023784 0.000006812 10 1 0.000005110 0.000001491 -0.000007780 11 1 -0.000002589 -0.000003337 0.000001332 12 1 0.000002275 -0.000000818 -0.000002412 13 6 0.000002315 -0.000001246 -0.000000987 14 1 0.000000850 -0.000000668 0.000000167 15 1 -0.000000460 -0.000000677 -0.000000248 16 6 -0.000000092 -0.000001743 0.000002359 17 1 0.000001653 0.000000087 0.000000882 18 1 -0.000000801 -0.000000156 -0.000001718 19 6 -0.000025786 -0.000012456 -0.000019886 20 6 -0.000022802 0.000010075 -0.000012729 21 8 0.000001094 -0.000000466 -0.000001051 22 8 0.000001076 0.000001727 -0.000002047 23 8 -0.000000412 0.000001539 0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031180 RMS 0.000009029 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033155 RMS 0.000003853 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06201 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04911 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08529 0.10444 0.11021 0.11159 Eigenvalues --- 0.11939 0.13638 0.15131 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32780 Eigenvalues --- 0.32840 0.34144 0.34417 0.35232 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38926 Eigenvalues --- 0.39807 0.41077 0.49394 0.53192 0.59888 Eigenvalues --- 0.66827 1.17461 1.18318 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 0.54654 0.54634 -0.13872 0.12428 -0.12311 R1 D63 D61 D33 D3 1 -0.12307 -0.12209 0.12204 0.11807 -0.11803 RFO step: Lambda0=6.946791371D-10 Lambda=-2.64235614D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011111 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R2 2.64040 0.00000 0.00000 0.00001 0.00001 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08669 -0.00001 0.00000 -0.00037 -0.00037 4.08632 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81668 0.00000 0.00000 0.00002 0.00002 2.81670 R7 2.63252 0.00000 0.00000 -0.00003 -0.00003 2.63249 R8 4.08587 0.00001 0.00000 0.00045 0.00045 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R13 2.66163 0.00001 0.00000 0.00003 0.00003 2.66166 R14 2.81430 -0.00003 0.00000 -0.00006 -0.00006 2.81424 R15 4.21805 -0.00001 0.00000 -0.00030 -0.00030 4.21775 R16 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R17 2.81433 -0.00003 0.00000 -0.00009 -0.00009 2.81424 R18 4.21804 0.00000 0.00000 -0.00029 -0.00029 4.21775 R19 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R20 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R21 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R22 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.66253 0.00000 0.00000 0.00003 0.00003 2.66255 A1 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68858 0.00000 0.00000 0.00003 0.00003 1.68861 A5 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A6 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A7 1.71113 0.00000 0.00000 -0.00003 -0.00003 1.71110 A8 1.65515 0.00000 0.00000 0.00005 0.00005 1.65520 A9 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A10 1.68863 0.00000 0.00000 -0.00002 -0.00002 1.68861 A11 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A12 2.09300 0.00000 0.00000 0.00003 0.00003 2.09302 A13 1.71105 0.00000 0.00000 0.00004 0.00004 1.71110 A14 1.65535 0.00000 0.00000 -0.00015 -0.00015 1.65520 A15 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A16 2.06325 0.00000 0.00000 0.00002 0.00002 2.06326 A17 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A18 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.54686 0.00000 0.00000 -0.00015 -0.00015 1.54671 A20 1.87747 0.00000 0.00000 0.00010 0.00010 1.87757 A21 1.74560 0.00000 0.00000 0.00012 0.00012 1.74572 A22 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A23 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A24 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A25 1.82546 0.00000 0.00000 0.00006 0.00006 1.82552 A26 1.87768 0.00000 0.00000 -0.00010 -0.00010 1.87757 A27 1.54665 0.00000 0.00000 0.00006 0.00006 1.54671 A28 1.74575 0.00000 0.00000 -0.00003 -0.00003 1.74572 A29 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A30 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A31 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329 A32 1.82545 0.00000 0.00000 0.00007 0.00007 1.82552 A33 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A34 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A35 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A36 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A37 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A38 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A39 1.74416 0.00000 0.00000 0.00013 0.00013 1.74428 A40 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A41 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A42 1.87544 0.00000 0.00000 0.00002 0.00002 1.87546 A43 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A44 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A45 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A46 1.74432 0.00000 0.00000 -0.00004 -0.00004 1.74428 A47 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A48 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A49 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A50 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A51 1.90272 0.00000 0.00000 0.00001 0.00001 1.90272 A52 2.02842 0.00000 0.00000 -0.00003 -0.00003 2.02839 A53 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 D1 -1.14980 0.00000 0.00000 -0.00006 -0.00006 -1.14986 D2 -2.95352 0.00000 0.00000 -0.00005 -0.00005 -2.95357 D3 0.58776 0.00000 0.00000 0.00001 0.00001 0.58778 D4 1.82222 0.00000 0.00000 -0.00006 -0.00006 1.82216 D5 0.01850 0.00000 0.00000 -0.00005 -0.00005 0.01845 D6 -2.72340 0.00000 0.00000 0.00001 0.00001 -2.72339 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 2.97277 0.00000 0.00000 -0.00004 -0.00004 2.97273 D9 -2.97268 0.00000 0.00000 -0.00005 -0.00005 -2.97273 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -3.05074 0.00000 0.00000 0.00009 0.00009 -3.05064 D12 1.00388 0.00000 0.00000 0.00014 0.00014 1.00402 D13 -0.94305 0.00000 0.00000 0.00007 0.00007 -0.94299 D14 -0.92749 0.00000 0.00000 0.00010 0.00010 -0.92739 D15 3.12713 0.00000 0.00000 0.00015 0.00015 3.12728 D16 1.18020 0.00000 0.00000 0.00007 0.00007 1.18027 D17 1.12168 0.00000 0.00000 0.00010 0.00010 1.12178 D18 -1.10689 0.00000 0.00000 0.00015 0.00015 -1.10674 D19 -3.05382 0.00000 0.00000 0.00008 0.00008 -3.05374 D20 -0.56217 0.00000 0.00000 -0.00003 -0.00003 -0.56220 D21 -2.72213 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D22 1.54485 0.00000 0.00000 -0.00001 -0.00001 1.54484 D23 1.19442 0.00000 0.00000 0.00003 0.00003 1.19446 D24 -0.96554 0.00000 0.00000 0.00006 0.00006 -0.96548 D25 -2.98174 0.00000 0.00000 0.00006 0.00006 -2.98168 D26 2.96477 0.00000 0.00000 0.00003 0.00003 2.96480 D27 0.80481 0.00000 0.00000 0.00005 0.00005 0.80486 D28 -1.21140 0.00000 0.00000 0.00005 0.00005 -1.21134 D29 1.14995 0.00000 0.00000 -0.00008 -0.00008 1.14986 D30 -1.82207 0.00000 0.00000 -0.00010 -0.00010 -1.82216 D31 2.95361 0.00000 0.00000 -0.00004 -0.00004 2.95357 D32 -0.01840 0.00000 0.00000 -0.00005 -0.00005 -0.01845 D33 -0.58787 0.00000 0.00000 0.00009 0.00009 -0.58778 D34 2.72330 0.00000 0.00000 0.00008 0.00008 2.72339 D35 -1.00420 0.00000 0.00000 0.00017 0.00017 -1.00402 D36 3.05046 0.00000 0.00000 0.00018 0.00018 3.05064 D37 0.94285 0.00000 0.00000 0.00014 0.00014 0.94299 D38 -3.12742 0.00000 0.00000 0.00015 0.00015 -3.12728 D39 0.92723 0.00000 0.00000 0.00016 0.00016 0.92739 D40 -1.18038 0.00000 0.00000 0.00011 0.00011 -1.18027 D41 1.10656 0.00000 0.00000 0.00017 0.00017 1.10674 D42 -1.12196 0.00000 0.00000 0.00018 0.00018 -1.12178 D43 3.05361 0.00000 0.00000 0.00013 0.00013 3.05374 D44 2.72225 0.00000 0.00000 -0.00010 -0.00010 2.72214 D45 -1.54473 0.00000 0.00000 -0.00012 -0.00012 -1.54484 D46 0.56232 0.00000 0.00000 -0.00011 -0.00011 0.56220 D47 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D48 2.98170 0.00000 0.00000 -0.00002 -0.00002 2.98168 D49 -1.19445 0.00000 0.00000 -0.00001 -0.00001 -1.19446 D50 -0.80489 0.00000 0.00000 0.00003 0.00003 -0.80486 D51 1.21133 0.00000 0.00000 0.00002 0.00002 1.21134 D52 -2.96482 0.00000 0.00000 0.00002 0.00002 -2.96480 D53 -0.67690 0.00000 0.00000 -0.00018 -0.00018 -0.67708 D54 1.25839 0.00000 0.00000 -0.00017 -0.00017 1.25822 D55 -2.43664 0.00000 0.00000 -0.00023 -0.00023 -2.43687 D56 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D57 1.77246 0.00000 0.00000 -0.00018 -0.00018 1.77228 D58 -1.86255 0.00000 0.00000 -0.00010 -0.00010 -1.86265 D59 -1.77222 0.00000 0.00000 -0.00006 -0.00006 -1.77228 D60 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D61 2.64823 0.00000 0.00000 0.00002 0.00002 2.64825 D62 1.86266 0.00000 0.00000 0.00000 0.00000 1.86265 D63 -2.64824 0.00000 0.00000 -0.00001 -0.00001 -2.64825 D64 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D65 -1.20256 0.00000 0.00000 0.00003 0.00003 -1.20254 D66 1.94915 0.00000 0.00000 0.00006 0.00006 1.94921 D67 0.44417 0.00000 0.00000 -0.00008 -0.00008 0.44409 D68 -2.68730 0.00000 0.00000 -0.00005 -0.00005 -2.68735 D69 3.12591 0.00000 0.00000 -0.00013 -0.00013 3.12578 D70 -0.00556 0.00000 0.00000 -0.00010 -0.00010 -0.00566 D71 0.35110 0.00000 0.00000 0.00027 0.00027 0.35138 D72 0.67723 0.00000 0.00000 -0.00014 -0.00014 0.67708 D73 -1.25817 0.00000 0.00000 -0.00006 -0.00006 -1.25822 D74 2.43700 0.00000 0.00000 -0.00014 -0.00014 2.43687 D75 1.20238 0.00000 0.00000 0.00016 0.00016 1.20254 D76 -1.94932 0.00000 0.00000 0.00011 0.00011 -1.94921 D77 -3.12581 0.00000 0.00000 0.00003 0.00003 -3.12578 D78 0.00568 0.00000 0.00000 -0.00002 -0.00002 0.00566 D79 -0.44418 0.00000 0.00000 0.00009 0.00009 -0.44409 D80 2.68731 0.00000 0.00000 0.00004 0.00004 2.68735 D81 -0.35162 0.00000 0.00000 0.00024 0.00024 -0.35138 D82 -0.58976 0.00000 0.00000 -0.00021 -0.00021 -0.58997 D83 -2.61714 0.00000 0.00000 -0.00020 -0.00020 -2.61735 D84 1.60641 0.00000 0.00000 -0.00020 -0.00020 1.60620 D85 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D86 2.16119 0.00000 0.00000 0.00006 0.00006 2.16125 D87 -2.09108 0.00000 0.00000 0.00005 0.00005 -2.09103 D88 -2.16133 0.00000 0.00000 0.00008 0.00008 -2.16125 D89 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D90 2.03086 0.00000 0.00000 0.00004 0.00004 2.03091 D91 2.09094 0.00000 0.00000 0.00009 0.00009 2.09103 D92 -2.03097 0.00000 0.00000 0.00006 0.00006 -2.03091 D93 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D94 0.59017 0.00000 0.00000 -0.00019 -0.00019 0.58997 D95 -1.60602 0.00000 0.00000 -0.00019 -0.00019 -1.60620 D96 2.61753 0.00000 0.00000 -0.00018 -0.00018 2.61735 D97 0.00912 0.00000 0.00000 0.00009 0.00009 0.00921 D98 -3.12446 0.00000 0.00000 0.00012 0.00012 -3.12435 D99 -0.00916 0.00000 0.00000 -0.00005 -0.00005 -0.00921 D100 3.12443 0.00000 0.00000 -0.00009 -0.00009 3.12435 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.286444D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1626 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1622 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4893 -DE/DX = 0.0 ! ! R15 R(8,17) 2.2321 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4893 -DE/DX = 0.0 ! ! R18 R(10,14) 2.2321 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R21 R(13,16) 1.523 -DE/DX = 0.0 ! ! R22 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R23 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R24 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(19,23) 1.409 -DE/DX = 0.0 ! ! R26 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4089 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.216 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7318 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3283 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7483 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9724 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.923 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0402 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.833 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2573 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7511 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9715 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9199 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0362 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8445 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2574 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2154 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.329 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7317 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6285 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5711 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0156 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1493 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5098 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9988 -DE/DX = 0.0 ! ! A25 A(7,8,17) 104.5914 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.583 -DE/DX = 0.0 ! ! A27 A(3,9,10) 88.6165 -DE/DX = 0.0 ! ! A28 A(3,9,20) 100.0239 -DE/DX = 0.0 ! ! A29 A(7,9,10) 126.1489 -DE/DX = 0.0 ! ! A30 A(7,9,20) 106.9981 -DE/DX = 0.0 ! ! A31 A(10,9,20) 120.5075 -DE/DX = 0.0 ! ! A32 A(9,10,14) 104.5907 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.0828 -DE/DX = 0.0 ! ! A34 A(3,13,15) 107.456 -DE/DX = 0.0 ! ! A35 A(3,13,16) 113.5596 -DE/DX = 0.0 ! ! A36 A(14,13,15) 106.4394 -DE/DX = 0.0 ! ! A37 A(14,13,16) 109.9444 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.0782 -DE/DX = 0.0 ! ! A39 A(10,14,13) 99.9328 -DE/DX = 0.0 ! ! A40 A(2,16,13) 113.5592 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.0838 -DE/DX = 0.0 ! ! A42 A(2,16,18) 107.4549 -DE/DX = 0.0 ! ! A43 A(13,16,17) 109.9453 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.0781 -DE/DX = 0.0 ! ! A45 A(17,16,18) 106.439 -DE/DX = 0.0 ! ! A46 A(8,17,16) 99.9424 -DE/DX = 0.0 ! ! A47 A(7,19,21) 134.7619 -DE/DX = 0.0 ! ! A48 A(7,19,23) 109.0174 -DE/DX = 0.0 ! ! A49 A(21,19,23) 116.2186 -DE/DX = 0.0 ! ! A50 A(9,20,22) 134.7603 -DE/DX = 0.0 ! ! A51 A(9,20,23) 109.0176 -DE/DX = 0.0 ! ! A52 A(22,20,23) 116.2199 -DE/DX = 0.0 ! ! A53 A(19,23,20) 107.9653 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8785 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2244 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6764 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4057 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0599 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0393 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0029 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3272 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.322 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0023 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7943 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5181 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.033 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1411 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1713 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6202 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2675 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4202 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9712 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2101 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9666 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5134 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4353 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3212 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8412 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8687 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1121 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4079 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.887 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.3967 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2296 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0541 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6825 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0338 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5362 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7786 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0213 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1882 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1265 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6307 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4014 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2838 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9589 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9732 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5063 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2183 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3181 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8387 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4367 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1167 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.4039 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8715 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -38.7837 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 72.1006 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -139.609 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) 0.0101 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 101.5547 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -106.7164 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -101.541 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) 0.0036 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 151.7326 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 106.7225 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -151.7329 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) -0.004 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) -68.9018 -DE/DX = 0.0 ! ! D66 D(2,7,19,23) 111.6783 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) 25.4488 -DE/DX = 0.0 ! ! D68 D(8,7,19,23) -153.9711 -DE/DX = 0.0 ! ! D69 D(9,7,19,21) 179.1013 -DE/DX = 0.0 ! ! D70 D(9,7,19,23) -0.3186 -DE/DX = 0.0 ! ! D71 D(7,8,17,16) 20.1168 -DE/DX = 0.0 ! ! D72 D(3,9,10,14) 38.8024 -DE/DX = 0.0 ! ! D73 D(7,9,10,14) -72.0876 -DE/DX = 0.0 ! ! D74 D(20,9,10,14) 139.63 -DE/DX = 0.0 ! ! D75 D(3,9,20,22) 68.8913 -DE/DX = 0.0 ! ! D76 D(3,9,20,23) -111.6878 -DE/DX = 0.0 ! ! D77 D(7,9,20,22) -179.0957 -DE/DX = 0.0 ! ! D78 D(7,9,20,23) 0.3253 -DE/DX = 0.0 ! ! D79 D(10,9,20,22) -25.4497 -DE/DX = 0.0 ! ! D80 D(10,9,20,23) 153.9713 -DE/DX = 0.0 ! ! D81 D(9,10,14,13) -20.1462 -DE/DX = 0.0 ! ! D82 D(3,13,14,10) -33.7909 -DE/DX = 0.0 ! ! D83 D(15,13,14,10) -149.9511 -DE/DX = 0.0 ! ! D84 D(16,13,14,10) 92.0404 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) -0.0048 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 123.8271 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -119.81 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -123.835 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) -0.0031 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 116.3598 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 119.8022 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -116.3659 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) -0.003 -DE/DX = 0.0 ! ! D94 D(2,16,17,8) 33.814 -DE/DX = 0.0 ! ! D95 D(13,16,17,8) -92.0181 -DE/DX = 0.0 ! ! D96 D(18,16,17,8) 149.9732 -DE/DX = 0.0 ! ! D97 D(7,19,23,20) 0.5223 -DE/DX = 0.0 ! ! D98 D(21,19,23,20) -179.0186 -DE/DX = 0.0 ! ! D99 D(9,20,23,19) -0.5248 -DE/DX = 0.0 ! ! D100 D(22,20,23,19) 179.0169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846025 0.698434 1.436135 2 6 0 -1.303505 1.357222 0.297146 3 6 0 -1.303368 -1.357271 0.296686 4 6 0 -0.845979 -0.698803 1.435923 5 1 0 -0.348882 1.254097 2.245752 6 1 0 -0.348835 -1.254689 2.245385 7 6 0 0.277304 0.704248 -1.026275 8 1 0 -0.142227 1.348913 -1.802731 9 6 0 0.277277 -0.704226 -1.026186 10 1 0 -0.142234 -1.348972 -1.802596 11 1 0 -1.153281 -2.444273 0.191295 12 1 0 -1.153421 2.444252 0.192034 13 6 0 -2.401756 -0.761411 -0.515841 14 1 0 -2.352690 -1.144134 -1.569863 15 1 0 -3.376268 -1.129571 -0.088150 16 6 0 -2.401790 0.761554 -0.515631 17 1 0 -2.352685 1.144587 -1.569539 18 1 0 -3.376345 1.129552 -0.087888 19 6 0 1.466964 1.139663 -0.243315 20 6 0 1.466991 -1.139576 -0.243242 21 8 0 1.949409 2.219627 0.057859 22 8 0 1.949449 -2.219529 0.057955 23 8 0 2.154915 0.000055 0.218424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.394458 2.714493 0.000000 4 C 1.397237 2.394448 1.393071 0.000000 5 H 1.100633 2.172327 3.395459 2.171807 0.000000 6 H 2.171813 3.395454 2.172345 1.100632 2.508786 7 C 2.706541 2.162585 2.915238 3.048399 3.376478 8 H 3.377678 2.399608 3.616522 3.895804 4.054863 9 C 3.048325 2.915415 2.162151 2.706236 3.864283 10 H 3.895712 3.616760 2.399018 3.377274 4.817447 11 H 3.394207 3.805934 1.102364 2.165687 4.306483 12 H 2.165678 1.102365 3.805918 3.394197 2.506294 13 C 2.891653 2.521053 1.490539 2.496747 3.987852 14 H 3.834204 3.292916 2.151862 3.391644 4.932107 15 H 3.473784 3.260205 2.120580 2.985083 4.504890 16 C 2.496754 1.490522 2.521073 2.891670 3.475955 17 H 3.391630 2.151861 3.292895 3.834195 4.310877 18 H 2.985135 2.120554 3.260279 3.473850 3.824516 19 C 2.892258 2.831065 3.768424 3.398456 3.083155 20 C 3.398328 3.768510 2.830866 2.892007 3.901558 21 O 3.468159 3.373789 4.840640 4.269718 3.316816 22 O 4.269492 4.840668 3.373618 3.467827 4.704770 23 O 3.313034 3.716015 3.715936 3.313015 3.457120 6 7 8 9 10 6 H 0.000000 7 C 3.864355 0.000000 8 H 4.817538 1.092924 0.000000 9 C 3.376122 1.408474 2.234812 0.000000 10 H 4.054346 2.234815 2.697885 1.092932 0.000000 11 H 2.506298 3.666365 4.403025 2.560570 2.489478 12 H 4.306480 2.561028 2.490255 3.666588 4.403362 13 C 3.475943 3.096137 3.348884 2.727809 2.665784 14 H 4.310890 3.260195 3.340009 2.721365 2.232093 15 H 3.824446 4.194229 4.420599 3.795948 3.666938 16 C 3.987865 2.727927 2.665941 3.096220 3.349058 17 H 4.932097 2.721374 2.232096 3.260375 3.340396 18 H 4.504951 3.796130 3.667196 4.194294 4.420722 19 C 3.901753 1.489263 2.250569 2.329843 3.348758 20 C 3.082814 2.329846 3.348756 1.489278 2.250564 21 O 4.705111 2.503529 2.931702 3.538375 4.535544 22 O 3.316305 3.538375 4.535531 2.503530 2.931665 23 O 3.457126 2.360209 3.343852 2.360210 3.343843 11 12 13 14 15 11 H 0.000000 12 H 4.888525 0.000000 13 C 2.211505 3.512222 0.000000 14 H 2.496121 4.173612 1.122429 0.000000 15 H 2.597730 4.218028 1.126115 1.800943 0.000000 16 C 3.512242 2.211490 1.522965 2.178408 2.169954 17 H 4.173610 2.496097 2.178420 2.288721 2.900695 18 H 4.218078 2.597727 2.169956 2.900649 2.259123 19 C 4.460848 2.959375 4.319184 4.643836 5.350738 20 C 2.959203 4.460924 3.896732 4.043502 4.845752 21 O 5.603254 3.113842 5.305502 5.698458 6.292955 22 O 3.113715 5.603270 4.624752 4.723840 5.438071 23 O 4.113349 4.113378 4.677844 4.982534 5.653674 16 17 18 19 20 16 C 0.000000 17 H 1.122429 0.000000 18 H 1.126119 1.800943 0.000000 19 C 3.896714 4.043342 4.845813 0.000000 20 C 4.319254 4.643963 5.350792 2.279239 0.000000 21 O 4.624695 4.723574 5.438121 1.220566 3.406998 22 O 5.305576 5.698629 6.292988 3.407011 1.220567 23 O 4.677850 4.982492 5.653709 1.408966 1.408948 21 22 23 21 O 0.000000 22 O 4.439156 0.000000 23 O 2.234841 2.234842 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846025 0.698434 1.436135 2 6 0 -1.303505 1.357222 0.297146 3 6 0 -1.303368 -1.357271 0.296686 4 6 0 -0.845979 -0.698803 1.435923 5 1 0 -0.348882 1.254097 2.245752 6 1 0 -0.348835 -1.254689 2.245385 7 6 0 0.277304 0.704248 -1.026275 8 1 0 -0.142227 1.348913 -1.802731 9 6 0 0.277277 -0.704226 -1.026186 10 1 0 -0.142234 -1.348972 -1.802596 11 1 0 -1.153281 -2.444273 0.191295 12 1 0 -1.153421 2.444252 0.192034 13 6 0 -2.401756 -0.761411 -0.515841 14 1 0 -2.352690 -1.144134 -1.569863 15 1 0 -3.376268 -1.129571 -0.088150 16 6 0 -2.401790 0.761554 -0.515631 17 1 0 -2.352685 1.144587 -1.569539 18 1 0 -3.376345 1.129552 -0.087888 19 6 0 1.466964 1.139663 -0.243315 20 6 0 1.466991 -1.139576 -0.243242 21 8 0 1.949409 2.219627 0.057859 22 8 0 1.949449 -2.219529 0.057955 23 8 0 2.154915 0.000055 0.218424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578061 0.8581093 0.6509585 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RAM1|ZDO|C10H10O3|AS11511|05-Dec- 2013|0||# opt=(calcfc,ts,noeigen) am1 geom=connectivity||Title Card Re quired||0,1|C,-0.846025,0.698434,1.436135|C,-1.303505,1.357222,0.29714 6|C,-1.303368,-1.357271,0.296686|C,-0.845979,-0.698803,1.435923|H,-0.3 48882,1.254097,2.245752|H,-0.348835,-1.254689,2.245385|C,0.277304,0.70 4248,-1.026275|H,-0.142227,1.348913,-1.802731|C,0.277277,-0.704226,-1. 026186|H,-0.142234,-1.348972,-1.802596|H,-1.153281,-2.444273,0.191295| H,-1.153421,2.444252,0.192034|C,-2.401756,-0.761411,-0.515841|H,-2.352 69,-1.144134,-1.569863|H,-3.376268,-1.129571,-0.08815|C,-2.40179,0.761 554,-0.515631|H,-2.352685,1.144587,-1.569539|H,-3.376345,1.129552,-0.0 87888|C,1.466964,1.139663,-0.243315|C,1.466991,-1.139576,-0.243242|O,1 .949409,2.219627,0.057859|O,1.949449,-2.219529,0.057955|O,2.154915,0.0 00055,0.218424||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD= 3.573e-009|RMSF=9.029e-006|Dipole=-2.3042803,-0.0001533,-0.7584868|Pol ar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C10H10O3)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 23:51:41 2013.