Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7560. 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 19-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_deriv ative_berny_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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=1,75=-5/1,2,3; 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; 1/5=1,11=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=1,75=-5,135=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 -2.38505 0.80709 0.50187 C -1.2808 1.37643 -0.31979 C -0.78259 0.70362 -1.404 C -0.84083 -0.7186 -1.41206 C -1.40949 -1.36242 -0.34996 C -2.44214 -0.71378 0.50095 H -1.10617 2.45954 -0.20523 H -2.32064 1.1858 1.55657 H -3.34939 1.20968 0.08047 H -0.28891 -1.26961 -2.18923 H -1.30122 -2.45249 -0.22846 H -3.44653 -1.04185 0.10904 H -2.37572 -1.09969 1.55328 H -0.19194 1.21853 -2.1773 C 1.4893 1.11998 0.23142 C 0.30687 0.69984 1.04459 C 0.296 -0.68144 1.06891 C 1.45421 -1.15613 0.26125 O 2.15587 -0.03267 -0.22581 H -0.16713 1.39095 1.74565 H -0.23391 -1.34959 1.74815 O 1.9114 -2.24784 -0.03306 O 1.97632 2.19317 -0.08264 Add virtual bond connecting atoms C16 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C5 Dist= 4.39D+00. Add virtual bond connecting atoms H20 and H8 Dist= 4.10D+00. Add virtual bond connecting atoms H21 and H13 Dist= 4.09D+00. The following ModRedundant input section has been read: B 2 16 D B 5 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4895 estimate D2E/DX2 ! ! R2 R(1,6) 1.5219 estimate D2E/DX2 ! ! R3 R(1,8) 1.1225 estimate D2E/DX2 ! ! R4 R(1,9) 1.1268 estimate D2E/DX2 ! ! R5 R(2,3) 1.3698 estimate D2E/DX2 ! ! R6 R(2,7) 1.1031 estimate D2E/DX2 ! ! R7 R(2,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R8 R(3,4) 1.4234 estimate D2E/DX2 ! ! R9 R(3,14) 1.1009 estimate D2E/DX2 ! ! R10 R(4,5) 1.366 estimate D2E/DX2 ! ! R11 R(4,10) 1.101 estimate D2E/DX2 ! ! R12 R(5,6) 1.487 estimate D2E/DX2 ! ! R13 R(5,11) 1.1021 estimate D2E/DX2 ! ! R14 R(5,17) 2.3207 calc D2E/DXDY, step= 0.0026 ! ! R15 R(6,12) 1.127 estimate D2E/DX2 ! ! R16 R(6,13) 1.1228 estimate D2E/DX2 ! ! R17 R(8,20) 2.1715 estimate D2E/DX2 ! ! R18 R(13,21) 2.1651 estimate D2E/DX2 ! ! R19 R(15,16) 1.4953 estimate D2E/DX2 ! ! R20 R(15,19) 1.4078 estimate D2E/DX2 ! ! R21 R(15,23) 1.2197 estimate D2E/DX2 ! ! R22 R(16,17) 1.3815 estimate D2E/DX2 ! ! R23 R(16,20) 1.0926 estimate D2E/DX2 ! ! R24 R(17,18) 1.4897 estimate D2E/DX2 ! ! R25 R(17,21) 1.0902 estimate D2E/DX2 ! ! R26 R(18,19) 1.4113 estimate D2E/DX2 ! ! R27 R(18,22) 1.2196 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.1699 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.2926 estimate D2E/DX2 ! ! A3 A(2,1,9) 106.9544 estimate D2E/DX2 ! ! A4 A(6,1,8) 109.8693 estimate D2E/DX2 ! ! A5 A(6,1,9) 108.9484 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2578 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2322 estimate D2E/DX2 ! ! A8 A(1,2,7) 115.8108 estimate D2E/DX2 ! ! A9 A(1,2,16) 94.3215 estimate D2E/DX2 ! ! A10 A(3,2,7) 120.4576 estimate D2E/DX2 ! ! A11 A(3,2,16) 94.4355 estimate D2E/DX2 ! ! A12 A(7,2,16) 97.0839 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.7082 estimate D2E/DX2 ! ! A14 A(2,3,14) 121.4249 estimate D2E/DX2 ! ! A15 A(4,3,14) 119.031 estimate D2E/DX2 ! ! A16 A(3,4,5) 118.9174 estimate D2E/DX2 ! ! A17 A(3,4,10) 118.9156 estimate D2E/DX2 ! ! A18 A(5,4,10) 121.4425 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.8999 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.7285 estimate D2E/DX2 ! ! A21 A(4,5,17) 91.7843 estimate D2E/DX2 ! ! A22 A(6,5,11) 115.885 estimate D2E/DX2 ! ! A23 A(6,5,17) 91.862 estimate D2E/DX2 ! ! A24 A(11,5,17) 98.6634 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.217 estimate D2E/DX2 ! ! A26 A(1,6,12) 108.9385 estimate D2E/DX2 ! ! A27 A(1,6,13) 109.9173 estimate D2E/DX2 ! ! A28 A(5,6,12) 107.0343 estimate D2E/DX2 ! ! A29 A(5,6,13) 110.2005 estimate D2E/DX2 ! ! A30 A(12,6,13) 106.1765 estimate D2E/DX2 ! ! A31 A(1,8,20) 99.8225 estimate D2E/DX2 ! ! A32 A(6,13,21) 100.5177 estimate D2E/DX2 ! ! A33 A(16,15,19) 108.7221 estimate D2E/DX2 ! ! A34 A(16,15,23) 134.6704 estimate D2E/DX2 ! ! A35 A(19,15,23) 116.5984 estimate D2E/DX2 ! ! A36 A(2,16,15) 98.4531 estimate D2E/DX2 ! ! A37 A(2,16,17) 108.2234 estimate D2E/DX2 ! ! A38 A(2,16,20) 83.703 estimate D2E/DX2 ! ! A39 A(15,16,17) 107.261 estimate D2E/DX2 ! ! A40 A(15,16,20) 120.948 estimate D2E/DX2 ! ! A41 A(17,16,20) 128.1486 estimate D2E/DX2 ! ! A42 A(5,17,16) 106.7625 estimate D2E/DX2 ! ! A43 A(5,17,18) 98.4179 estimate D2E/DX2 ! ! A44 A(5,17,21) 81.0182 estimate D2E/DX2 ! ! A45 A(16,17,18) 107.6337 estimate D2E/DX2 ! ! A46 A(16,17,21) 128.8688 estimate D2E/DX2 ! ! A47 A(18,17,21) 121.3592 estimate D2E/DX2 ! ! A48 A(17,18,19) 108.6634 estimate D2E/DX2 ! ! A49 A(17,18,22) 135.0341 estimate D2E/DX2 ! ! A50 A(19,18,22) 116.2895 estimate D2E/DX2 ! ! A51 A(15,19,18) 107.7144 estimate D2E/DX2 ! ! A52 A(8,20,16) 108.3367 estimate D2E/DX2 ! ! A53 A(13,21,17) 110.7327 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 27.8187 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -170.0444 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -70.0281 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 152.0914 estimate D2E/DX2 ! ! D5 D(8,1,2,7) -45.7718 estimate D2E/DX2 ! ! D6 D(8,1,2,16) 54.2445 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -92.7723 estimate D2E/DX2 ! ! D8 D(9,1,2,7) 69.3646 estimate D2E/DX2 ! ! D9 D(9,1,2,16) 169.3809 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -1.6203 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -121.2192 estimate D2E/DX2 ! ! D12 D(2,1,6,13) 122.8295 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -126.1191 estimate D2E/DX2 ! ! D14 D(8,1,6,12) 114.282 estimate D2E/DX2 ! ! D15 D(8,1,6,13) -1.6693 estimate D2E/DX2 ! ! D16 D(9,1,6,5) 117.8531 estimate D2E/DX2 ! ! D17 D(9,1,6,12) -1.7458 estimate D2E/DX2 ! ! D18 D(9,1,6,13) -117.6971 estimate D2E/DX2 ! ! D19 D(2,1,8,20) -32.152 estimate D2E/DX2 ! ! D20 D(6,1,8,20) 94.5604 estimate D2E/DX2 ! ! D21 D(9,1,8,20) -147.7268 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -28.644 estimate D2E/DX2 ! ! D23 D(1,2,3,14) 161.9281 estimate D2E/DX2 ! ! D24 D(7,2,3,4) 170.0401 estimate D2E/DX2 ! ! D25 D(7,2,3,14) 0.6122 estimate D2E/DX2 ! ! D26 D(16,2,3,4) 69.1393 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -100.2886 estimate D2E/DX2 ! ! D28 D(1,2,16,15) 174.9827 estimate D2E/DX2 ! ! D29 D(1,2,16,17) 63.5903 estimate D2E/DX2 ! ! D30 D(1,2,16,20) -64.5754 estimate D2E/DX2 ! ! D31 D(3,2,16,15) 53.1521 estimate D2E/DX2 ! ! D32 D(3,2,16,17) -58.2403 estimate D2E/DX2 ! ! D33 D(3,2,16,20) 173.594 estimate D2E/DX2 ! ! D34 D(7,2,16,15) -68.3126 estimate D2E/DX2 ! ! D35 D(7,2,16,17) -179.705 estimate D2E/DX2 ! ! D36 D(7,2,16,20) 52.1293 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 1.019 estimate D2E/DX2 ! ! D38 D(2,3,4,10) -169.3735 estimate D2E/DX2 ! ! D39 D(14,3,4,5) 170.7041 estimate D2E/DX2 ! ! D40 D(14,3,4,10) 0.3115 estimate D2E/DX2 ! ! D41 D(3,4,5,6) 26.3016 estimate D2E/DX2 ! ! D42 D(3,4,5,11) -168.1818 estimate D2E/DX2 ! ! D43 D(3,4,5,17) -67.0051 estimate D2E/DX2 ! ! D44 D(10,4,5,6) -163.5579 estimate D2E/DX2 ! ! D45 D(10,4,5,11) 1.9587 estimate D2E/DX2 ! ! D46 D(10,4,5,17) 103.1353 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -24.7926 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 95.8714 estimate D2E/DX2 ! ! D49 D(4,5,6,13) -149.0913 estimate D2E/DX2 ! ! D50 D(11,5,6,1) 169.0325 estimate D2E/DX2 ! ! D51 D(11,5,6,12) -70.3035 estimate D2E/DX2 ! ! D52 D(11,5,6,13) 44.7339 estimate D2E/DX2 ! ! D53 D(17,5,6,1) 68.471 estimate D2E/DX2 ! ! D54 D(17,5,6,12) -170.8649 estimate D2E/DX2 ! ! D55 D(17,5,6,13) -55.8276 estimate D2E/DX2 ! ! D56 D(4,5,17,16) 58.7015 estimate D2E/DX2 ! ! D57 D(4,5,17,18) -52.6688 estimate D2E/DX2 ! ! D58 D(4,5,17,21) -173.2799 estimate D2E/DX2 ! ! D59 D(6,5,17,16) -63.303 estimate D2E/DX2 ! ! D60 D(6,5,17,18) -174.6733 estimate D2E/DX2 ! ! D61 D(6,5,17,21) 64.7156 estimate D2E/DX2 ! ! D62 D(11,5,17,16) -179.841 estimate D2E/DX2 ! ! D63 D(11,5,17,18) 68.7887 estimate D2E/DX2 ! ! D64 D(11,5,17,21) -51.8225 estimate D2E/DX2 ! ! D65 D(1,6,13,21) -90.9911 estimate D2E/DX2 ! ! D66 D(5,6,13,21) 35.7502 estimate D2E/DX2 ! ! D67 D(12,6,13,21) 151.3286 estimate D2E/DX2 ! ! D68 D(1,8,20,16) -25.374 estimate D2E/DX2 ! ! D69 D(6,13,21,17) 25.4338 estimate D2E/DX2 ! ! D70 D(19,15,16,2) -111.602 estimate D2E/DX2 ! ! D71 D(19,15,16,17) 0.5612 estimate D2E/DX2 ! ! D72 D(19,15,16,20) 160.7008 estimate D2E/DX2 ! ! D73 D(23,15,16,2) 69.5754 estimate D2E/DX2 ! ! D74 D(23,15,16,17) -178.2614 estimate D2E/DX2 ! ! D75 D(23,15,16,20) -18.1217 estimate D2E/DX2 ! ! D76 D(16,15,19,18) -0.1328 estimate D2E/DX2 ! ! D77 D(23,15,19,18) 178.9307 estimate D2E/DX2 ! ! D78 D(2,16,17,5) -0.2465 estimate D2E/DX2 ! ! D79 D(2,16,17,18) 104.5964 estimate D2E/DX2 ! ! D80 D(2,16,17,21) -92.1579 estimate D2E/DX2 ! ! D81 D(15,16,17,5) -105.5755 estimate D2E/DX2 ! ! D82 D(15,16,17,18) -0.7326 estimate D2E/DX2 ! ! D83 D(15,16,17,21) 162.5131 estimate D2E/DX2 ! ! D84 D(20,16,17,5) 96.1708 estimate D2E/DX2 ! ! D85 D(20,16,17,18) -158.9863 estimate D2E/DX2 ! ! D86 D(20,16,17,21) 4.2594 estimate D2E/DX2 ! ! D87 D(2,16,20,8) 41.5467 estimate D2E/DX2 ! ! D88 D(15,16,20,8) 137.6473 estimate D2E/DX2 ! ! D89 D(17,16,20,8) -66.7174 estimate D2E/DX2 ! ! D90 D(5,17,18,19) 111.3446 estimate D2E/DX2 ! ! D91 D(5,17,18,22) -70.0701 estimate D2E/DX2 ! ! D92 D(16,17,18,19) 0.676 estimate D2E/DX2 ! ! D93 D(16,17,18,22) 179.2613 estimate D2E/DX2 ! ! D94 D(21,17,18,19) -164.0856 estimate D2E/DX2 ! ! D95 D(21,17,18,22) 14.4997 estimate D2E/DX2 ! ! D96 D(5,17,21,13) -41.4051 estimate D2E/DX2 ! ! D97 D(16,17,21,13) 62.932 estimate D2E/DX2 ! ! D98 D(18,17,21,13) -135.835 estimate D2E/DX2 ! ! D99 D(17,18,19,15) -0.3149 estimate D2E/DX2 ! ! D100 D(22,18,19,15) -179.1999 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385048 0.807086 0.501869 2 6 0 -1.280799 1.376428 -0.319788 3 6 0 -0.782590 0.703622 -1.403998 4 6 0 -0.840829 -0.718601 -1.412059 5 6 0 -1.409491 -1.362422 -0.349961 6 6 0 -2.442143 -0.713783 0.500950 7 1 0 -1.106168 2.459536 -0.205234 8 1 0 -2.320638 1.185804 1.556570 9 1 0 -3.349394 1.209683 0.080475 10 1 0 -0.288913 -1.269611 -2.189230 11 1 0 -1.301218 -2.452490 -0.228464 12 1 0 -3.446532 -1.041853 0.109042 13 1 0 -2.375720 -1.099689 1.553285 14 1 0 -0.191935 1.218525 -2.177301 15 6 0 1.489302 1.119979 0.231420 16 6 0 0.306873 0.699835 1.044588 17 6 0 0.295997 -0.681437 1.068913 18 6 0 1.454206 -1.156128 0.261254 19 8 0 2.155872 -0.032673 -0.225811 20 1 0 -0.167128 1.390951 1.745650 21 1 0 -0.233908 -1.349588 1.748149 22 8 0 1.911397 -2.247838 -0.033057 23 8 0 1.976318 2.193168 -0.082640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489509 0.000000 3 C 2.492169 1.369815 0.000000 4 C 2.894038 2.403285 1.423438 0.000000 5 C 2.526676 2.742038 2.402610 1.365992 0.000000 6 C 1.521941 2.528105 2.896891 2.494761 1.486994 7 H 2.205929 1.103060 2.150575 3.409896 3.836706 8 H 1.122483 2.153676 3.370913 3.824834 3.310363 9 H 1.126774 2.113551 3.008029 3.498405 3.250265 10 H 3.993554 3.388241 2.180357 1.101008 2.155741 11 H 3.511824 3.830061 3.407623 2.149239 1.102149 12 H 2.167864 3.274504 3.525983 3.034457 2.112578 13 H 2.177465 3.292174 3.812547 3.360712 2.150575 14 H 3.486686 2.158915 1.100907 2.181540 3.388643 15 C 3.896362 2.836029 2.830096 3.392773 3.860482 16 C 2.748179 2.200000 2.680022 3.060114 3.023834 17 C 3.118532 2.941018 3.032660 2.729282 2.320697 18 C 4.318793 3.772493 3.351864 2.873777 2.935455 19 O 4.674898 3.715523 3.250357 3.295133 3.807290 20 H 2.609034 2.346595 3.281997 3.856840 3.676427 21 H 3.291179 3.578199 3.801678 3.279240 2.405041 22 O 5.298882 4.838144 4.224709 3.437290 3.451475 23 O 4.613501 3.366321 3.402398 4.264044 4.917050 6 7 8 9 10 6 C 0.000000 7 H 3.514752 0.000000 8 H 2.176587 2.490238 0.000000 9 H 2.167862 2.583762 1.799379 0.000000 10 H 3.490331 4.302405 4.918129 4.545878 0.000000 11 H 2.203827 4.915952 4.178845 4.207371 2.503711 12 H 1.126950 4.223245 2.885382 2.253811 3.912095 13 H 1.122829 4.168002 2.286159 2.906959 4.288363 14 H 3.996283 2.502994 4.298167 3.881646 2.490054 15 C 4.346446 2.953227 4.034353 4.841881 3.838195 16 C 3.138622 2.579784 2.720681 3.815461 3.832918 17 C 2.796612 3.668137 3.251334 4.224005 3.362078 18 C 3.928697 4.454902 4.627303 5.357640 3.009355 19 O 4.704661 4.105172 4.969981 5.652009 3.370758 20 H 3.339892 2.414461 2.171507 3.596176 4.751496 21 H 2.614585 4.368750 3.289279 4.363170 3.938575 22 O 4.646697 5.594168 5.676877 6.296289 3.232240 23 O 5.321066 3.096402 4.708038 5.418215 4.643257 11 12 13 14 15 11 H 0.000000 12 H 2.589629 0.000000 13 H 2.481784 1.798838 0.000000 14 H 4.301724 4.574830 4.905131 0.000000 15 C 4.556427 5.389893 4.648941 2.939083 0.000000 16 C 3.760820 4.242260 3.270072 3.301275 1.495293 17 C 2.714942 3.880434 2.747294 3.792867 2.317428 18 C 3.084273 4.904432 4.042383 3.780914 2.276573 19 O 4.219833 5.702411 4.983877 3.299396 1.407829 20 H 4.467138 4.399035 3.334393 3.926818 2.260550 21 H 2.502506 3.619713 2.165128 4.691069 3.371748 22 O 3.225052 5.493813 4.713184 4.586662 3.404454 23 O 5.687323 6.317389 5.697315 3.168416 1.219653 16 17 18 19 20 16 C 0.000000 17 C 1.381529 0.000000 18 C 2.318315 1.489662 0.000000 19 O 2.359932 2.357189 1.411282 0.000000 20 H 1.092615 2.228733 3.364486 3.362989 0.000000 21 H 2.233289 1.090224 2.257878 3.367763 2.741354 22 O 3.524854 2.505488 1.219621 2.236935 4.552456 23 O 2.507535 3.523195 3.407146 2.237657 2.929259 21 22 23 21 H 0.000000 22 O 2.929485 0.000000 23 O 4.559387 4.441758 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 -2.385048 -0.807086 -0.501869 2 6 0 -1.280799 -1.376428 0.319788 3 6 0 -0.782590 -0.703622 1.403998 4 6 0 -0.840829 0.718601 1.412059 5 6 0 -1.409491 1.362422 0.349961 6 6 0 -2.442143 0.713783 -0.500950 7 1 0 -1.106168 -2.459536 0.205234 8 1 0 -2.320638 -1.185804 -1.556570 9 1 0 -3.349394 -1.209683 -0.080475 10 1 0 -0.288913 1.269611 2.189230 11 1 0 -1.301218 2.452490 0.228464 12 1 0 -3.446532 1.041853 -0.109042 13 1 0 -2.375720 1.099689 -1.553285 14 1 0 -0.191935 -1.218525 2.177301 15 6 0 1.489302 -1.119979 -0.231420 16 6 0 0.306873 -0.699835 -1.044588 17 6 0 0.295997 0.681437 -1.068913 18 6 0 1.454206 1.156128 -0.261254 19 8 0 2.155872 0.032673 0.225811 20 1 0 -0.167128 -1.390951 -1.745650 21 1 0 -0.233908 1.349588 -1.748149 22 8 0 1.911397 2.247838 0.033057 23 8 0 1.976318 -2.193168 0.082640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578886 0.8548459 0.6473041 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 468.3761944291 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) = -0.553748699149E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9988 ********************************************************************** 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 -- -1.55642 -1.45700 -1.44557 -1.37180 -1.24082 Alpha occ. eigenvalues -- -1.18896 -1.18641 -0.97178 -0.89791 -0.86366 Alpha occ. eigenvalues -- -0.83424 -0.81754 -0.68329 -0.66133 -0.64560 Alpha occ. eigenvalues -- -0.64414 -0.63118 -0.59984 -0.59176 -0.57255 Alpha occ. eigenvalues -- -0.55480 -0.55001 -0.54577 -0.53135 -0.51988 Alpha occ. eigenvalues -- -0.47648 -0.47198 -0.45696 -0.45539 -0.44352 Alpha occ. eigenvalues -- -0.43329 -0.42654 -0.37718 -0.34286 Alpha virt. eigenvalues -- -0.03957 -0.01591 0.03360 0.05224 0.06449 Alpha virt. eigenvalues -- 0.06629 0.08655 0.10137 0.11598 0.11762 Alpha virt. eigenvalues -- 0.11936 0.13124 0.13795 0.13835 0.14034 Alpha virt. eigenvalues -- 0.14267 0.14696 0.15033 0.15448 0.15508 Alpha virt. eigenvalues -- 0.16318 0.16582 0.18142 0.18661 0.19402 Alpha virt. eigenvalues -- 0.19593 0.22498 0.22846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136090 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122091 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.145155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152878 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137700 7 H 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 H 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 H 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 C 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 C 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 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862203 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913647 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900802 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848971 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862347 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899821 13 H 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 C 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 C 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 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.912697 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848665 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.680376 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.171590 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205594 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676418 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.257788 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.819344 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.818528 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257715 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257679 Mulliken charges: 1 1 C -0.136090 2 C -0.122091 3 C -0.145155 4 C -0.152878 5 C -0.111901 6 C -0.137700 7 H 0.137797 8 H 0.086353 9 H 0.099198 10 H 0.151029 11 H 0.137653 12 H 0.100179 13 H 0.087303 14 H 0.151335 15 C 0.319624 16 C -0.171590 17 C -0.205594 18 C 0.323582 19 O -0.257788 20 H 0.180656 21 H 0.181472 22 O -0.257715 23 O -0.257679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049461 2 C 0.015706 3 C 0.006180 4 C -0.001849 5 C 0.025752 6 C 0.049782 15 C 0.319624 16 C 0.009067 17 C -0.024122 18 C 0.323582 19 O -0.257788 22 O -0.257715 23 O -0.257679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4088 Y= -0.1481 Z= -2.1660 Tot= 5.8283 N-N= 4.683761944291D+02 E-N=-8.388466980965D+02 KE=-4.712082444721D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043526 0.000026252 -0.000034691 2 6 -0.016988088 0.007217523 -0.014635998 3 6 -0.000002232 0.000002787 0.000048341 4 6 -0.000003257 0.000010021 0.000019559 5 6 -0.009691484 -0.003841125 -0.008023012 6 6 0.000006827 -0.000036285 -0.000013131 7 1 -0.000007683 0.000003187 -0.000014624 8 1 -0.000024673 -0.000013347 0.000040790 9 1 0.000011865 0.000000281 -0.000000929 10 1 0.000005945 0.000006901 0.000003319 11 1 0.000000083 0.000003807 -0.000000712 12 1 0.000019506 0.000006042 0.000000891 13 1 0.000007271 0.000005576 -0.000004151 14 1 -0.000007433 -0.000003025 -0.000005579 15 6 -0.000028617 0.000039930 0.000007645 16 6 0.017004448 -0.007247772 0.014632457 17 6 0.009631331 0.003867118 0.007994128 18 6 0.000011307 -0.000002311 0.000034549 19 8 -0.000004470 -0.000007747 -0.000012351 20 1 0.000006581 -0.000002839 -0.000018837 21 1 -0.000001858 -0.000005595 0.000003363 22 8 0.000005433 -0.000034818 -0.000016520 23 8 0.000005671 0.000005436 -0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.017004448 RMS 0.004592652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018345453 RMS 0.001819399 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00049368 RMS(Int)= 0.00020440 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385219 0.807157 0.501600 2 6 0 -1.281552 1.376685 -0.320487 3 6 0 -0.783367 0.703881 -1.404696 4 6 0 -0.841228 -0.718448 -1.412406 5 6 0 -1.409490 -1.362342 -0.350018 6 6 0 -2.442129 -0.713728 0.500987 7 1 0 -1.107139 2.459842 -0.206066 8 1 0 -2.320500 1.185840 1.556442 9 1 0 -3.349688 1.209623 0.080362 10 1 0 -0.289410 -1.269473 -2.189636 11 1 0 -1.301047 -2.452383 -0.228435 12 1 0 -3.446609 -1.041862 0.109368 13 1 0 -2.375459 -1.099665 1.553313 14 1 0 -0.192990 1.218781 -2.178213 15 6 0 1.490003 1.119744 0.232098 16 6 0 0.307445 0.699612 1.045092 17 6 0 0.296338 -0.681579 1.069176 18 6 0 1.454610 -1.156285 0.261593 19 8 0 2.156503 -0.032885 -0.225212 20 1 0 -0.166694 1.390817 1.746145 21 1 0 -0.233701 -1.349745 1.748223 22 8 0 1.911706 -2.248014 -0.032800 23 8 0 1.977122 2.192930 -0.081811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489386 0.000000 3 C 2.492099 1.369803 0.000000 4 C 2.893924 2.403279 1.423526 0.000000 5 C 2.526663 2.742172 2.402842 1.366085 0.000000 6 C 1.521950 2.528159 2.897021 2.494790 1.487028 7 H 2.205821 1.103060 2.150568 3.409911 3.836825 8 H 1.122623 2.153764 3.370964 3.824737 3.310251 9 H 1.126774 2.113238 3.007852 3.498311 3.250323 10 H 3.993439 3.388246 2.180424 1.101008 2.155782 11 H 3.511835 3.830224 3.407871 2.149361 1.102149 12 H 2.167779 3.274388 3.526026 3.034534 2.112723 13 H 2.177653 3.292427 3.812788 3.360756 2.150527 14 H 3.486646 2.158945 1.100907 2.181635 3.388859 15 C 3.897138 2.837760 2.832004 3.393815 3.860916 16 C 2.749070 2.201850 2.681669 3.060986 3.024210 17 C 3.119171 2.942337 3.034024 2.730139 2.321077 18 C 4.319375 3.773770 3.353398 2.874865 2.935915 19 O 4.675593 3.717013 3.252206 3.296334 3.807800 20 H 2.609867 2.348208 3.283286 3.857518 3.676728 21 H 3.291706 3.579242 3.802684 3.279817 2.405256 22 O 5.299360 4.839225 4.226014 3.438245 3.451867 23 O 4.614190 3.367815 3.404055 4.264939 4.917422 6 7 8 9 10 6 C 0.000000 7 H 3.514779 0.000000 8 H 2.176497 2.490333 0.000000 9 H 2.167918 2.583431 1.799613 0.000000 10 H 3.490344 4.302443 4.918027 4.545779 0.000000 11 H 2.203870 4.916102 4.178725 4.207443 2.503796 12 H 1.126950 4.223097 2.885273 2.253757 3.912177 13 H 1.122846 4.168231 2.286169 2.907150 4.288368 14 H 3.996415 2.503051 4.298259 3.881493 2.490147 15 C 4.346905 2.955164 4.034623 4.842903 3.839201 16 C 3.139066 2.581637 2.721027 3.816469 3.833666 17 C 2.796976 3.669402 3.251541 4.224677 3.362822 18 C 3.929089 4.456191 4.627488 5.358325 3.010472 19 O 4.705139 4.106752 4.970225 5.652906 3.372032 20 H 3.340230 2.416274 2.171838 3.597098 4.752113 21 H 2.614817 4.369793 3.289483 4.363656 3.939071 22 O 4.647025 5.595297 5.677025 6.296850 3.233326 23 O 5.321475 3.098281 4.708254 5.419234 4.644171 11 12 13 14 15 11 H 0.000000 12 H 2.589810 0.000000 13 H 2.481700 1.798800 0.000000 14 H 4.301961 4.574885 4.905370 0.000000 15 C 4.556550 5.390523 4.648999 2.941407 0.000000 16 C 3.760876 4.242785 3.270117 3.302979 1.495297 17 C 2.714992 3.880810 2.747305 3.794251 2.317391 18 C 3.084420 4.904917 4.042423 3.782616 2.276496 19 O 4.220028 5.703056 4.983960 3.301667 1.407803 20 H 4.467204 4.399410 3.334417 3.928216 2.260634 21 H 2.502442 3.619864 2.165100 4.692109 3.371671 22 O 3.225185 5.494229 4.713199 4.588160 3.404379 23 O 5.687427 6.318013 5.697349 3.170687 1.219653 16 17 18 19 20 16 C 0.000000 17 C 1.381445 0.000000 18 C 2.318235 1.489675 0.000000 19 O 2.359924 2.357214 1.411262 0.000000 20 H 1.092726 2.228792 3.364559 3.363097 0.000000 21 H 2.233180 1.090180 2.257851 3.367735 2.741382 22 O 3.524770 2.505490 1.219621 2.236905 4.552525 23 O 2.507535 3.523153 3.407079 2.237632 2.929293 21 22 23 21 H 0.000000 22 O 2.929454 0.000000 23 O 4.559310 4.441696 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 -2.385332 -0.806654 -0.502427 2 6 0 -1.282096 -1.376466 0.320042 3 6 0 -0.784172 -0.703831 1.404475 4 6 0 -0.841729 0.718510 1.412243 5 6 0 -1.409453 1.362586 0.349679 6 6 0 -2.441913 0.714244 -0.501750 7 1 0 -1.107874 -2.459654 0.205624 8 1 0 -2.320299 -1.185291 -1.557266 9 1 0 -3.350045 -1.208935 -0.081574 10 1 0 -0.290083 1.269372 2.189711 11 1 0 -1.300729 2.452611 0.228198 12 1 0 -3.446469 1.042573 -0.110489 13 1 0 -2.374766 1.100226 -1.554029 14 1 0 -0.194196 -1.218902 2.178184 15 6 0 1.489721 -1.120094 -0.231491 16 6 0 0.307559 -0.699660 -1.044904 17 6 0 0.296760 0.681535 -1.068914 18 6 0 1.454832 1.155945 -0.260871 19 8 0 2.156299 0.032366 0.226134 20 1 0 -0.166467 -1.390723 -1.746174 21 1 0 -0.232880 1.349853 -1.748122 22 8 0 1.912053 2.247558 0.033756 23 8 0 1.976491 -2.193403 0.082541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576951 0.8544447 0.6471219 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 468.3364488414 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000140 0.000084 Ang= -0.02 deg. 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) = -0.554662447340E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038761 0.000011226 0.000105598 2 6 -0.016867780 0.007183105 -0.014734105 3 6 -0.000006323 0.000045013 0.000228161 4 6 -0.000066121 -0.000110688 0.000179570 5 6 -0.009693526 -0.003737634 -0.008212466 6 6 0.000046223 -0.000050118 -0.000032961 7 1 0.000013159 -0.000015160 0.000004127 8 1 -0.000032871 -0.000017660 -0.000046720 9 1 -0.000003262 -0.000006548 0.000021996 10 1 0.000009587 0.000011830 0.000010122 11 1 0.000006358 0.000016627 -0.000003991 12 1 0.000029916 -0.000006199 -0.000008096 13 1 0.000005653 0.000032146 -0.000009210 14 1 -0.000012499 -0.000011057 0.000000660 15 6 -0.000083191 0.000089247 -0.000011569 16 6 0.016962416 -0.007228176 0.014661629 17 6 0.009669687 0.003977694 0.008008762 18 6 0.000026282 -0.000046151 -0.000004878 19 8 0.000002617 -0.000024389 -0.000013830 20 1 -0.000007746 -0.000049764 -0.000137978 21 1 -0.000039884 -0.000032615 0.000001821 22 8 -0.000001926 -0.000029637 -0.000009799 23 8 0.000004469 -0.000001094 0.000003158 ------------------------------------------------------------------- Cartesian Forces: Max 0.016962416 RMS 0.004595466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018204254 RMS 0.001809039 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00049219 RMS(Int)= 0.00020585 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385032 0.807022 0.501898 2 6 0 -1.280793 1.376353 -0.319848 3 6 0 -0.783002 0.703483 -1.404344 4 6 0 -0.841623 -0.718831 -1.412749 5 6 0 -1.410249 -1.362666 -0.350638 6 6 0 -2.442312 -0.713856 0.500685 7 1 0 -1.105999 2.459426 -0.205213 8 1 0 -2.320383 1.185756 1.556598 9 1 0 -3.349471 1.209681 0.080777 10 1 0 -0.289987 -1.269812 -2.190140 11 1 0 -1.302191 -2.452769 -0.229266 12 1 0 -3.446806 -1.041788 0.108934 13 1 0 -2.375588 -1.099719 1.553170 14 1 0 -0.192449 1.218400 -2.177715 15 6 0 1.489712 1.120123 0.231751 16 6 0 0.307221 0.699962 1.044844 17 6 0 0.296580 -0.681225 1.069413 18 6 0 1.454917 -1.155909 0.261929 19 8 0 2.156510 -0.032477 -0.225220 20 1 0 -0.166921 1.391100 1.745723 21 1 0 -0.233471 -1.349462 1.748655 22 8 0 1.912214 -2.247618 -0.032227 23 8 0 1.976630 2.193332 -0.082395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489545 0.000000 3 C 2.492183 1.369921 0.000000 4 C 2.894169 2.403560 1.423546 0.000000 5 C 2.526770 2.742249 2.402646 1.365994 0.000000 6 C 1.521956 2.528116 2.896773 2.494687 1.486896 7 H 2.205985 1.103060 2.150716 3.410185 3.836940 8 H 1.122502 2.153629 3.370949 3.825076 3.310641 9 H 1.126774 2.113695 3.008086 3.498440 3.250180 10 H 3.993685 3.388492 2.180466 1.101008 2.155778 11 H 3.511892 3.830253 3.407681 2.149255 1.102149 12 H 2.167922 3.274580 3.525880 3.034271 2.112282 13 H 2.177366 3.292067 3.812447 3.360774 2.150699 14 H 3.486686 2.158962 1.100907 2.181619 3.388680 15 C 3.896749 2.836479 2.831188 3.394298 3.861760 16 C 2.748540 2.200381 2.680880 3.061467 3.025146 17 C 3.118973 2.941390 3.033543 2.730943 2.322535 18 C 4.319247 3.772920 3.352922 2.875705 2.937203 19 O 4.675368 3.716021 3.251569 3.296984 3.808793 20 H 2.609265 2.346809 3.282575 3.857846 3.677475 21 H 3.291510 3.578499 3.802363 3.280552 2.406660 22 O 5.299286 4.838511 4.225623 3.438989 3.453011 23 O 4.613821 3.366697 3.403347 4.265335 4.918132 6 7 8 9 10 6 C 0.000000 7 H 3.514789 0.000000 8 H 2.176773 2.490169 0.000000 9 H 2.167776 2.583954 1.799344 0.000000 10 H 3.490291 4.302677 4.918370 4.545921 0.000000 11 H 2.203753 4.916171 4.179101 4.207259 2.503792 12 H 1.126950 4.223336 2.885570 2.253749 3.911936 13 H 1.122973 4.167887 2.286144 2.906840 4.288477 14 H 3.996164 2.503096 4.298170 3.881708 2.490153 15 C 4.347024 2.953368 4.034396 4.842365 3.839879 16 C 3.139255 2.579834 2.720696 3.815839 3.834291 17 C 2.797507 3.668186 3.251378 4.224525 3.363804 18 C 3.929480 4.455016 4.627359 5.358262 3.011694 19 O 4.705357 4.105356 4.970064 5.652647 3.373018 20 H 3.340413 2.414403 2.171481 3.596328 4.752538 21 H 2.615417 4.368813 3.289288 4.363540 3.940005 22 O 4.647400 5.594265 5.676909 6.296905 3.234560 23 O 5.321539 3.096529 4.708060 5.418629 4.644728 11 12 13 14 15 11 H 0.000000 12 H 2.589328 0.000000 13 H 2.481936 1.799078 0.000000 14 H 4.301798 4.574719 4.905026 0.000000 15 C 4.557722 5.390562 4.649128 2.940212 0.000000 16 C 3.762085 4.242917 3.270277 3.302020 1.495307 17 C 2.716801 3.881426 2.747661 3.793621 2.317347 18 C 3.086222 4.905438 4.042676 3.781933 2.276499 19 O 4.221427 5.703291 4.984134 3.300687 1.407811 20 H 4.468193 4.399508 3.334586 3.927321 2.260525 21 H 2.504321 3.620618 2.165468 4.691692 3.371826 22 O 3.226967 5.494820 4.713428 4.587592 3.404390 23 O 5.688453 6.317932 5.697461 3.169505 1.219653 16 17 18 19 20 16 C 0.000000 17 C 1.381447 0.000000 18 C 2.318281 1.489665 0.000000 19 O 2.359958 2.357178 1.411257 0.000000 20 H 1.092572 2.228623 3.364411 3.362964 0.000000 21 H 2.233346 1.090350 2.257979 3.367884 2.741371 22 O 3.524814 2.505488 1.219621 2.236912 4.552381 23 O 2.507538 3.523110 3.407075 2.237628 2.929233 21 22 23 21 H 0.000000 22 O 2.929537 0.000000 23 O 4.559460 4.441700 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 -2.384812 -0.807467 -0.502666 2 6 0 -1.280774 -1.376556 0.319516 3 6 0 -0.783526 -0.703555 1.404180 4 6 0 -0.842427 0.718748 1.412518 5 6 0 -1.410776 1.362438 0.350171 6 6 0 -2.442390 0.713399 -0.501523 7 1 0 -1.105725 -2.459599 0.204982 8 1 0 -2.319689 -1.186221 -1.557329 9 1 0 -3.349332 -1.210301 -0.081899 10 1 0 -0.291194 1.269861 2.190100 11 1 0 -1.302886 2.452559 0.228806 12 1 0 -3.447097 1.041148 -0.110163 13 1 0 -2.375342 1.099242 -1.553995 14 1 0 -0.193165 -1.218332 2.177792 15 6 0 1.489890 -1.119803 -0.231039 16 6 0 0.307625 -0.699899 -1.044594 17 6 0 0.296724 0.681286 -1.069211 18 6 0 1.454662 1.156222 -0.261302 19 8 0 2.156290 0.032942 0.226148 20 1 0 -0.166116 -1.391151 -1.745632 21 1 0 -0.233200 1.349398 -1.748675 22 8 0 1.911634 2.248029 0.032992 23 8 0 1.976898 -2.192906 0.083325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576978 0.8544360 0.6471196 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 468.3364023023 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000004 -0.000158 Ang= 0.02 deg. 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) = -0.554370396218E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088251 0.000034411 -0.000053728 2 6 -0.017001690 0.007095026 -0.014840390 3 6 -0.000052029 0.000105588 0.000227528 4 6 -0.000018407 -0.000003824 0.000180006 5 6 -0.009568580 -0.003790421 -0.008101196 6 6 0.000004683 -0.000024935 0.000120977 7 1 -0.000000834 -0.000012105 -0.000017577 8 1 -0.000028371 -0.000039683 0.000034863 9 1 0.000023368 0.000012346 -0.000009641 10 1 0.000000745 0.000015915 0.000008744 11 1 0.000008669 0.000013573 0.000006447 12 1 0.000006574 0.000014141 0.000025026 13 1 -0.000001257 0.000009694 -0.000095765 14 1 -0.000004198 -0.000009341 0.000001202 15 6 -0.000025248 0.000080057 -0.000024294 16 6 0.017050315 -0.007333581 0.014647109 17 6 0.009565239 0.003830157 0.008022492 18 6 -0.000027141 -0.000045238 0.000019795 19 8 0.000001707 0.000003921 -0.000014710 20 1 -0.000029511 0.000023980 -0.000022568 21 1 0.000003913 0.000046801 -0.000105102 22 8 0.000003934 -0.000029210 -0.000009779 23 8 -0.000000131 0.000002729 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.017050315 RMS 0.004601376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018335682 RMS 0.001813681 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 -- first step. ITU= 0 Eigenvalues --- -0.00258 0.00761 0.00951 0.01006 0.01236 Eigenvalues --- 0.01529 0.02063 0.02110 0.02233 0.02377 Eigenvalues --- 0.02510 0.02839 0.03105 0.03248 0.03482 Eigenvalues --- 0.03734 0.03928 0.03989 0.04978 0.05099 Eigenvalues --- 0.05166 0.05192 0.06031 0.06693 0.06799 Eigenvalues --- 0.06984 0.07561 0.07950 0.09024 0.09255 Eigenvalues --- 0.10344 0.11426 0.11708 0.14395 0.15637 Eigenvalues --- 0.15802 0.17001 0.20091 0.24988 0.24994 Eigenvalues --- 0.24999 0.26547 0.29178 0.29260 0.30184 Eigenvalues --- 0.30869 0.30887 0.31286 0.32542 0.32872 Eigenvalues --- 0.33125 0.33354 0.33450 0.33574 0.33586 Eigenvalues --- 0.35476 0.37790 0.42835 0.44151 0.45321 Eigenvalues --- 0.51251 0.95538 0.95552 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D85 1 0.55008 0.50028 0.14732 0.14410 -0.14400 D22 D95 D1 D7 D4 1 0.13701 -0.12824 -0.12797 -0.12563 -0.12491 RFO step: Lambda0=1.827900399D-02 Lambda=-3.90423565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.02140096 RMS(Int)= 0.00074301 Iteration 2 RMS(Cart)= 0.00060113 RMS(Int)= 0.00039730 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00039730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81476 -0.00094 0.00000 0.00670 0.00654 2.82131 R2 2.87605 0.00016 0.00000 0.00867 0.00879 2.88484 R3 2.12119 0.00136 0.00000 0.00460 0.00477 2.12595 R4 2.12929 -0.00001 0.00000 0.00019 0.00019 2.12948 R5 2.58857 0.00038 0.00000 0.03018 0.03020 2.61877 R6 2.08448 0.00000 0.00000 0.00418 0.00418 2.08866 R7 4.15740 0.01835 0.00000 -0.17228 -0.17254 3.98485 R8 2.68991 0.00131 0.00000 -0.01222 -0.01211 2.67780 R9 2.08041 0.00000 0.00000 0.00240 0.00240 2.08282 R10 2.58135 0.00082 0.00000 0.02696 0.02704 2.60839 R11 2.08060 0.00000 0.00000 0.00266 0.00266 2.08326 R12 2.81001 -0.00023 0.00000 0.00700 0.00704 2.81706 R13 2.08276 0.00000 0.00000 0.00298 0.00298 2.08574 R14 4.38548 0.01250 0.00000 -0.20186 -0.20212 4.18336 R15 2.12963 -0.00002 0.00000 0.00016 0.00016 2.12978 R16 2.12184 0.00086 0.00000 0.00485 0.00504 2.12688 R17 4.10355 0.00283 0.00000 0.03893 0.03918 4.14273 R18 4.09150 0.00143 0.00000 0.02780 0.02796 4.11946 R19 2.82569 0.00009 0.00000 -0.00155 -0.00142 2.82427 R20 2.66041 -0.00029 0.00000 -0.00035 -0.00065 2.65976 R21 2.30481 0.00001 0.00000 0.00071 0.00071 2.30552 R22 2.61071 -0.00115 0.00000 0.01851 0.01865 2.62937 R23 2.06474 0.00075 0.00000 0.00158 0.00151 2.06626 R24 2.81505 0.00014 0.00000 -0.00211 -0.00201 2.81304 R25 2.06022 0.00024 0.00000 0.00164 0.00155 2.06177 R26 2.66694 -0.00029 0.00000 -0.00052 -0.00084 2.66610 R27 2.30475 0.00004 0.00000 0.00083 0.00083 2.30558 A1 1.99264 0.00076 0.00000 -0.00661 -0.00703 1.98561 A2 1.92497 0.00026 0.00000 -0.00318 -0.00319 1.92178 A3 1.86671 -0.00090 0.00000 -0.00110 -0.00100 1.86571 A4 1.91758 -0.00073 0.00000 0.00958 0.00987 1.92745 A5 1.90151 -0.00004 0.00000 -0.00079 -0.00071 1.90080 A6 1.85455 0.00066 0.00000 0.00242 0.00236 1.85691 A7 2.11590 -0.00009 0.00000 -0.01317 -0.01430 2.10160 A8 2.02128 0.00011 0.00000 -0.00633 -0.00747 2.01381 A9 1.64622 -0.00230 0.00000 0.02509 0.02501 1.67123 A10 2.10238 0.00022 0.00000 -0.00428 -0.00534 2.09704 A11 1.64821 0.00136 0.00000 0.02011 0.02051 1.66873 A12 1.69443 0.00007 0.00000 0.03052 0.03064 1.72508 A13 2.07185 -0.00014 0.00000 -0.00852 -0.00900 2.06285 A14 2.11926 0.00011 0.00000 0.00216 0.00238 2.12165 A15 2.07748 0.00004 0.00000 0.00477 0.00498 2.08246 A16 2.07550 0.00029 0.00000 -0.00752 -0.00795 2.06755 A17 2.07547 -0.00005 0.00000 0.00529 0.00548 2.08094 A18 2.11957 -0.00018 0.00000 0.00052 0.00070 2.12027 A19 2.12756 -0.00052 0.00000 -0.01130 -0.01255 2.11501 A20 2.10711 0.00037 0.00000 -0.00155 -0.00217 2.10495 A21 1.60194 0.00209 0.00000 0.02265 0.02305 1.62499 A22 2.02257 0.00015 0.00000 -0.00300 -0.00364 2.01893 A23 1.60329 -0.00120 0.00000 0.03079 0.03074 1.63404 A24 1.72200 -0.00102 0.00000 0.01112 0.01114 1.73314 A25 1.99346 0.00024 0.00000 -0.00705 -0.00755 1.98591 A26 1.90133 -0.00043 0.00000 -0.00093 -0.00080 1.90053 A27 1.91842 0.00028 0.00000 0.01087 0.01100 1.92941 A28 1.86810 -0.00001 0.00000 0.00140 0.00150 1.86960 A29 1.92336 -0.00022 0.00000 -0.00502 -0.00479 1.91857 A30 1.85313 0.00013 0.00000 0.00103 0.00095 1.85408 A31 1.74223 0.00299 0.00000 -0.02874 -0.02873 1.71350 A32 1.75436 0.00254 0.00000 -0.03321 -0.03301 1.72136 A33 1.89756 0.00013 0.00000 0.00240 0.00244 1.90000 A34 2.35044 -0.00007 0.00000 0.00105 0.00071 2.35116 A35 2.03503 -0.00006 0.00000 -0.00282 -0.00314 2.03188 A36 1.71833 0.00087 0.00000 0.02150 0.02132 1.73965 A37 1.88886 -0.00109 0.00000 0.00643 0.00658 1.89543 A38 1.46089 -0.00059 0.00000 0.04685 0.04728 1.50818 A39 1.87206 0.00007 0.00000 -0.00358 -0.00382 1.86824 A40 2.11094 -0.00009 0.00000 0.00289 0.00102 2.11196 A41 2.23662 0.00036 0.00000 -0.02853 -0.02983 2.20679 A42 1.86336 -0.00032 0.00000 0.01164 0.01175 1.87511 A43 1.71772 0.00085 0.00000 0.01543 0.01526 1.73298 A44 1.41403 -0.00067 0.00000 0.04220 0.04256 1.45660 A45 1.87856 -0.00004 0.00000 -0.00234 -0.00253 1.87603 A46 2.24919 0.00018 0.00000 -0.02492 -0.02621 2.22298 A47 2.11812 -0.00005 0.00000 0.00624 0.00470 2.12282 A48 1.89653 0.00018 0.00000 0.00206 0.00214 1.89867 A49 2.35679 -0.00010 0.00000 0.00120 0.00097 2.35776 A50 2.02963 -0.00008 0.00000 -0.00267 -0.00290 2.02674 A51 1.87997 -0.00034 0.00000 0.00146 0.00119 1.88116 A52 1.89083 0.00003 0.00000 -0.02208 -0.02287 1.86796 A53 1.93265 0.00028 0.00000 -0.01964 -0.02025 1.91240 D1 0.48553 -0.00095 0.00000 0.06074 0.06049 0.54601 D2 -2.96783 -0.00005 0.00000 -0.02240 -0.02226 -2.99010 D3 -1.22222 -0.00111 0.00000 0.02350 0.02346 -1.19876 D4 2.65450 -0.00115 0.00000 0.06597 0.06577 2.72027 D5 -0.79887 -0.00025 0.00000 -0.01716 -0.01698 -0.81585 D6 0.94675 -0.00131 0.00000 0.02873 0.02875 0.97550 D7 -1.61918 -0.00073 0.00000 0.06660 0.06639 -1.55279 D8 1.21064 0.00017 0.00000 -0.01653 -0.01636 1.19428 D9 2.95625 -0.00089 0.00000 0.02936 0.02937 2.98562 D10 -0.02828 0.00050 0.00000 0.00444 0.00440 -0.02388 D11 -2.11567 0.00067 0.00000 0.00791 0.00794 -2.10774 D12 2.14378 0.00061 0.00000 0.00113 0.00107 2.14485 D13 -2.20119 0.00017 0.00000 0.00600 0.00611 -2.19508 D14 1.99460 0.00034 0.00000 0.00947 0.00965 2.00424 D15 -0.02913 0.00028 0.00000 0.00270 0.00278 -0.02636 D16 2.05692 -0.00018 0.00000 -0.00180 -0.00188 2.05504 D17 -0.03047 -0.00001 0.00000 0.00166 0.00165 -0.02882 D18 -2.05420 -0.00008 0.00000 -0.00511 -0.00521 -2.05942 D19 -0.56116 -0.00209 0.00000 -0.00850 -0.00852 -0.56967 D20 1.65039 -0.00147 0.00000 -0.01234 -0.01272 1.63767 D21 -2.57832 -0.00153 0.00000 -0.00695 -0.00704 -2.58536 D22 -0.49993 0.00088 0.00000 -0.06794 -0.06767 -0.56760 D23 2.82618 0.00083 0.00000 -0.05844 -0.05820 2.76798 D24 2.96776 -0.00004 0.00000 0.01948 0.01950 2.98725 D25 0.01068 -0.00008 0.00000 0.02899 0.02897 0.03965 D26 1.20671 -0.00100 0.00000 -0.02794 -0.02812 1.17858 D27 -1.75037 -0.00105 0.00000 -0.01843 -0.01865 -1.76902 D28 3.05403 0.00042 0.00000 0.00256 0.00246 3.05649 D29 1.10986 0.00029 0.00000 -0.00425 -0.00432 1.10554 D30 -1.12705 0.00023 0.00000 0.00966 0.00972 -1.11734 D31 0.92768 0.00063 0.00000 0.00966 0.00983 0.93750 D32 -1.01649 0.00051 0.00000 0.00285 0.00304 -1.01345 D33 3.02979 0.00045 0.00000 0.01675 0.01708 3.04686 D34 -1.19228 0.00013 0.00000 0.00504 0.00503 -1.18724 D35 -3.13644 0.00001 0.00000 -0.00177 -0.00175 -3.13820 D36 0.90983 -0.00005 0.00000 0.01213 0.01229 0.92211 D37 0.01779 -0.00003 0.00000 0.00421 0.00417 0.02195 D38 -2.95613 -0.00037 0.00000 0.01539 0.01535 -2.94077 D39 2.97935 0.00003 0.00000 -0.00529 -0.00532 2.97403 D40 0.00544 -0.00032 0.00000 0.00588 0.00586 0.01130 D41 0.45905 -0.00065 0.00000 0.06484 0.06457 0.52362 D42 -2.93533 -0.00064 0.00000 -0.01158 -0.01162 -2.94695 D43 -1.16946 -0.00050 0.00000 0.01510 0.01528 -1.15418 D44 -2.85462 -0.00028 0.00000 0.05382 0.05357 -2.80105 D45 0.03418 -0.00027 0.00000 -0.02260 -0.02262 0.01156 D46 1.80005 -0.00013 0.00000 0.00408 0.00428 1.80433 D47 -0.43271 0.00031 0.00000 -0.06681 -0.06658 -0.49930 D48 1.67327 -0.00009 0.00000 -0.07140 -0.07122 1.60205 D49 -2.60213 -0.00006 0.00000 -0.07197 -0.07173 -2.67386 D50 2.95017 0.00027 0.00000 0.00585 0.00578 2.95595 D51 -1.22703 -0.00014 0.00000 0.00127 0.00114 -1.22589 D52 0.78075 -0.00010 0.00000 0.00070 0.00064 0.78139 D53 1.19504 0.00199 0.00000 -0.02160 -0.02161 1.17344 D54 -2.98216 0.00159 0.00000 -0.02619 -0.02625 -3.00840 D55 -0.97438 0.00162 0.00000 -0.02676 -0.02675 -1.00113 D56 1.02453 -0.00071 0.00000 -0.00189 -0.00188 1.02266 D57 -0.91924 -0.00090 0.00000 -0.00846 -0.00851 -0.92776 D58 -3.02431 -0.00071 0.00000 -0.01663 -0.01654 -3.04085 D59 -1.10485 -0.00024 0.00000 0.00639 0.00637 -1.09848 D60 -3.04862 -0.00043 0.00000 -0.00018 -0.00027 -3.04889 D61 1.12950 -0.00024 0.00000 -0.00835 -0.00830 1.12120 D62 -3.13882 -0.00005 0.00000 0.00246 0.00243 -3.13639 D63 1.20059 -0.00024 0.00000 -0.00411 -0.00421 1.19638 D64 -0.90447 -0.00005 0.00000 -0.01228 -0.01223 -0.91671 D65 -1.58809 0.00047 0.00000 0.00217 0.00253 -1.58557 D66 0.62396 0.00082 0.00000 -0.00264 -0.00271 0.62125 D67 2.64118 0.00076 0.00000 -0.00293 -0.00281 2.63837 D68 -0.44286 -0.00065 0.00000 0.06958 0.06942 -0.37344 D69 0.44390 0.00085 0.00000 -0.06084 -0.06094 0.38296 D70 -1.94782 0.00055 0.00000 0.00862 0.00860 -1.93923 D71 0.00979 -0.00026 0.00000 0.02309 0.02315 0.03294 D72 2.80476 0.00073 0.00000 -0.05946 -0.05999 2.74477 D73 1.21432 0.00033 0.00000 -0.03196 -0.03190 1.18242 D74 -3.11125 -0.00049 0.00000 -0.01748 -0.01735 -3.12859 D75 -0.31628 0.00051 0.00000 -0.10004 -0.10048 -0.41677 D76 -0.00232 0.00027 0.00000 -0.03238 -0.03256 -0.03488 D77 3.12293 0.00045 0.00000 -0.00007 -0.00039 3.12254 D78 -0.00430 -0.00008 0.00000 -0.00037 -0.00042 -0.00472 D79 1.82555 0.00072 0.00000 0.02076 0.02058 1.84613 D80 -1.60846 0.00101 0.00000 -0.05765 -0.05673 -1.66519 D81 -1.84264 -0.00065 0.00000 -0.02581 -0.02566 -1.86830 D82 -0.01279 0.00015 0.00000 -0.00468 -0.00466 -0.01745 D83 2.83639 0.00045 0.00000 -0.08309 -0.08198 2.75441 D84 1.67850 -0.00162 0.00000 0.05572 0.05476 1.73326 D85 -2.77483 -0.00082 0.00000 0.07685 0.07576 -2.69908 D86 0.07434 -0.00052 0.00000 -0.00156 -0.00156 0.07279 D87 0.72513 -0.00130 0.00000 -0.02405 -0.02444 0.70069 D88 2.40240 -0.00063 0.00000 0.02860 0.02853 2.43093 D89 -1.16444 0.00050 0.00000 -0.06525 -0.06427 -1.22871 D90 1.94333 -0.00001 0.00000 0.00297 0.00296 1.94629 D91 -1.22295 0.00004 0.00000 0.03468 0.03458 -1.18838 D92 0.01180 0.00002 0.00000 -0.01512 -0.01519 -0.00339 D93 3.12870 0.00006 0.00000 0.01658 0.01642 -3.13806 D94 -2.86383 -0.00030 0.00000 0.06233 0.06290 -2.80094 D95 0.25307 -0.00025 0.00000 0.09403 0.09451 0.34758 D96 -0.72266 0.00079 0.00000 0.01784 0.01838 -0.70427 D97 1.09837 -0.00015 0.00000 0.06515 0.06436 1.16273 D98 -2.37077 0.00019 0.00000 -0.02489 -0.02484 -2.39560 D99 -0.00550 -0.00018 0.00000 0.02945 0.02960 0.02411 D100 -3.12763 -0.00022 0.00000 0.00442 0.00470 -3.12293 Item Value Threshold Converged? Maximum Force 0.018346 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.082473 0.001800 NO RMS Displacement 0.021585 0.001200 NO Predicted change in Energy= 6.884832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378929 0.810639 0.508810 2 6 0 -1.246136 1.371519 -0.285643 3 6 0 -0.773459 0.701667 -1.402918 4 6 0 -0.824717 -0.714433 -1.405938 5 6 0 -1.365848 -1.355434 -0.309798 6 6 0 -2.434104 -0.714956 0.509267 7 1 0 -1.089943 2.460982 -0.184148 8 1 0 -2.343729 1.202722 1.562693 9 1 0 -3.328571 1.210241 0.052368 10 1 0 -0.285879 -1.270934 -2.190335 11 1 0 -1.260335 -2.447408 -0.188690 12 1 0 -3.423100 -1.044479 0.080891 13 1 0 -2.399642 -1.111173 1.562152 14 1 0 -0.205096 1.222791 -2.190440 15 6 0 1.476274 1.118156 0.227931 16 6 0 0.274455 0.703720 1.013756 17 6 0 0.260887 -0.687454 1.034884 18 6 0 1.432735 -1.158271 0.246831 19 8 0 2.132811 -0.034931 -0.241500 20 1 0 -0.166810 1.368940 1.760969 21 1 0 -0.239912 -1.333886 1.757174 22 8 0 1.888779 -2.248696 -0.055728 23 8 0 1.967778 2.189182 -0.087968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492971 0.000000 3 C 2.498822 1.385794 0.000000 4 C 2.899600 2.404963 1.417031 0.000000 5 C 2.527514 2.729686 2.403643 1.380300 0.000000 6 C 1.526593 2.529136 2.901898 2.501627 1.490721 7 H 2.205744 1.105272 2.163504 3.412678 3.828438 8 H 1.125006 2.156282 3.392883 3.846512 3.317626 9 H 1.126872 2.115845 2.984141 3.478550 3.250559 10 H 3.999899 3.395953 2.179201 1.102415 2.170228 11 H 3.514631 3.820184 3.409996 2.162096 1.103725 12 H 2.171376 3.272700 3.503043 3.011841 2.116983 13 H 2.191648 3.302829 3.836991 3.383393 2.152346 14 H 3.490182 2.175806 1.102179 2.179956 3.395792 15 C 3.877635 2.781990 2.809703 3.364887 3.805976 16 C 2.703118 2.108694 2.634092 3.012350 2.946609 17 C 3.080530 2.873026 2.990386 2.671493 2.213738 18 C 4.298142 3.722864 3.323904 2.832795 2.860206 19 O 4.651210 3.660236 3.215256 3.250324 3.740188 20 H 2.602512 2.313778 3.289902 3.847412 3.626014 21 H 3.276095 3.536214 3.796621 3.275820 2.353842 22 O 5.281247 4.794425 4.196079 3.397071 3.384534 23 O 4.598955 3.322181 3.384697 4.238638 4.870993 6 7 8 9 10 6 C 0.000000 7 H 3.517694 0.000000 8 H 2.189832 2.491316 0.000000 9 H 2.171454 2.575219 1.803068 0.000000 10 H 3.494543 4.312598 4.943576 4.521495 0.000000 11 H 2.205962 4.911349 4.191007 4.208813 2.517983 12 H 1.127034 4.219256 2.900120 2.256881 3.879678 13 H 1.125497 4.186307 2.314571 2.920842 4.309835 14 H 4.001469 2.518189 4.319741 3.845314 2.495033 15 C 4.327875 2.925485 4.047366 4.808934 3.828961 16 C 3.098941 2.526762 2.721254 3.763327 3.805185 17 C 2.745907 3.636404 3.261193 4.177415 3.322866 18 C 3.901005 4.432678 4.644079 5.321438 2.984310 19 O 4.677905 4.076642 4.982601 5.609234 3.343010 20 H 3.324154 2.414168 2.192240 3.597393 4.753515 21 H 2.599005 4.346529 3.301251 4.349571 3.948279 22 O 4.621568 5.574078 5.696113 6.260725 3.200266 23 O 5.307284 3.071283 4.720898 5.387888 4.633715 11 12 13 14 15 11 H 0.000000 12 H 2.591994 0.000000 13 H 2.479716 1.801679 0.000000 14 H 4.311716 4.544778 4.934102 0.000000 15 C 4.513961 5.357469 4.666131 2.947281 0.000000 16 C 3.705545 4.195038 3.278013 3.281200 1.494540 17 C 2.628438 3.822215 2.745171 3.777419 2.321329 18 C 3.017313 4.860002 4.052086 3.780507 2.276922 19 O 4.163685 5.656082 4.995457 3.293332 1.407485 20 H 4.422835 4.387559 3.343056 3.954295 2.261156 21 H 2.463246 3.609206 2.179924 4.703346 3.361010 22 O 3.158177 5.448381 4.722505 4.581761 3.403868 23 O 5.650560 6.288612 5.717482 3.174221 1.220027 16 17 18 19 20 16 C 0.000000 17 C 1.391400 0.000000 18 C 2.323101 1.488598 0.000000 19 O 2.361093 2.357762 1.410839 0.000000 20 H 1.093416 2.222359 3.352306 3.356932 0.000000 21 H 2.229144 1.091044 2.260470 3.363301 2.703817 22 O 3.530807 2.505383 1.220059 2.234909 4.540168 23 O 2.507536 3.528358 3.406436 2.235506 2.940719 21 22 23 21 H 0.000000 22 O 2.941907 0.000000 23 O 4.548676 4.438698 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 -2.382872 -0.810327 -0.478282 2 6 0 -1.240267 -1.370256 0.302677 3 6 0 -0.752486 -0.698106 1.412051 4 6 0 -0.802524 0.718040 1.412293 5 6 0 -1.357391 1.356850 0.321755 6 6 0 -2.436782 0.715309 -0.481731 7 1 0 -1.086317 -2.460096 0.201804 8 1 0 -2.361763 -1.204993 -1.531577 9 1 0 -3.326804 -1.208003 -0.008508 10 1 0 -0.253027 1.275976 2.188231 11 1 0 -1.252562 2.448436 0.196622 12 1 0 -3.419826 1.046722 -0.041282 13 1 0 -2.415744 1.108944 -1.535938 14 1 0 -0.174319 -1.217810 2.193351 15 6 0 1.475413 -1.120484 -0.247013 16 6 0 0.263779 -0.706917 -1.018087 17 6 0 0.251091 0.684212 -1.042422 18 6 0 1.433520 1.155928 -0.270884 19 8 0 2.138981 0.033171 0.210998 20 1 0 -0.187758 -1.373566 -1.757852 21 1 0 -0.258560 1.329324 -1.759683 22 8 0 1.894381 2.246689 0.023039 23 8 0 1.970111 -2.191164 0.065048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2654343 0.8712490 0.6554451 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 469.8685748648 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000459 -0.005228 0.000036 Ang= 0.60 deg. 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) = -0.499190053751E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545413 -0.002052607 -0.000379953 2 6 -0.009402037 0.003643071 -0.007420148 3 6 -0.000627126 -0.011773118 -0.002461549 4 6 0.000460300 0.012011642 -0.002869071 5 6 -0.005612483 -0.001362589 -0.002680133 6 6 0.000158341 0.001765770 -0.000343705 7 1 0.000493458 -0.001116047 -0.000510455 8 1 -0.000044259 -0.001634830 -0.001666773 9 1 0.000012589 -0.000397796 0.000572874 10 1 -0.001283694 0.000184483 0.000930816 11 1 0.000535291 0.000905035 -0.000466912 12 1 0.000228366 0.000284308 0.000335921 13 1 -0.000048966 0.001808077 -0.001672608 14 1 -0.001243480 0.000005060 0.001128110 15 6 -0.001459193 0.000214124 -0.001864220 16 6 0.008906116 0.006794405 0.008308871 17 6 0.004069934 -0.009355706 0.004102717 18 6 -0.001267677 0.000059524 -0.000492299 19 8 0.000944425 0.000043591 0.001868980 20 1 0.002191232 0.000621823 0.002154055 21 1 0.002382537 -0.000479516 0.002104431 22 8 0.000489974 -0.000677201 0.000499144 23 8 0.000661764 0.000508499 0.000821907 ------------------------------------------------------------------- Cartesian Forces: Max 0.012011642 RMS 0.003557969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011284536 RMS 0.001692152 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02501 0.00769 0.00978 0.01094 0.01245 Eigenvalues --- 0.01535 0.02084 0.02233 0.02291 0.02380 Eigenvalues --- 0.02561 0.02891 0.03096 0.03330 0.03525 Eigenvalues --- 0.03793 0.03978 0.04066 0.04960 0.05057 Eigenvalues --- 0.05158 0.05318 0.06065 0.06629 0.06723 Eigenvalues --- 0.07005 0.07347 0.07723 0.08949 0.09161 Eigenvalues --- 0.10225 0.11132 0.11498 0.14294 0.15597 Eigenvalues --- 0.15774 0.16991 0.19980 0.24997 0.25003 Eigenvalues --- 0.25033 0.26298 0.29205 0.29415 0.30126 Eigenvalues --- 0.30869 0.30887 0.31282 0.32540 0.33052 Eigenvalues --- 0.33259 0.33357 0.33451 0.33573 0.33585 Eigenvalues --- 0.35222 0.37738 0.42834 0.44098 0.45101 Eigenvalues --- 0.51249 0.95538 0.95552 Eigenvectors required to have negative eigenvalues: R7 R14 D72 D85 D83 1 0.51354 0.46791 0.16011 -0.15922 0.15548 D94 D22 D1 D7 D41 1 -0.15012 0.14791 -0.13859 -0.13706 -0.13524 RFO step: Lambda0=2.004397351D-03 Lambda=-3.92106748D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03438699 RMS(Int)= 0.00092443 Iteration 2 RMS(Cart)= 0.00089084 RMS(Int)= 0.00042561 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00042561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82131 -0.00154 0.00000 -0.00139 -0.00190 2.81941 R2 2.88484 -0.00379 0.00000 -0.01603 -0.01593 2.86891 R3 2.12595 -0.00072 0.00000 -0.00509 -0.00516 2.12079 R4 2.12948 -0.00038 0.00000 -0.00185 -0.00185 2.12763 R5 2.61877 0.00159 0.00000 0.00924 0.00933 2.62811 R6 2.08866 -0.00108 0.00000 -0.00408 -0.00408 2.08458 R7 3.98485 0.01128 0.00000 -0.01370 -0.01405 3.97081 R8 2.67780 -0.00939 0.00000 -0.04769 -0.04727 2.63053 R9 2.08282 -0.00144 0.00000 -0.00645 -0.00645 2.07637 R10 2.60839 0.00249 0.00000 0.01117 0.01147 2.61986 R11 2.08326 -0.00138 0.00000 -0.00584 -0.00584 2.07742 R12 2.81706 -0.00161 0.00000 -0.00292 -0.00322 2.81384 R13 2.08574 -0.00090 0.00000 -0.00364 -0.00364 2.08210 R14 4.18336 0.00770 0.00000 -0.07065 -0.07108 4.11228 R15 2.12978 -0.00041 0.00000 -0.00217 -0.00217 2.12761 R16 2.12688 -0.00100 0.00000 -0.00514 -0.00516 2.12172 R17 4.14273 0.00217 0.00000 0.07404 0.07451 4.21724 R18 4.11946 0.00132 0.00000 0.05507 0.05551 4.17497 R19 2.82427 -0.00041 0.00000 -0.00297 -0.00286 2.82141 R20 2.65976 0.00078 0.00000 0.00285 0.00267 2.66243 R21 2.30552 0.00050 0.00000 0.00099 0.00099 2.30651 R22 2.62937 0.00682 0.00000 0.03366 0.03339 2.66275 R23 2.06626 0.00064 0.00000 0.00108 0.00125 2.06751 R24 2.81304 -0.00083 0.00000 -0.00371 -0.00368 2.80936 R25 2.06177 -0.00003 0.00000 0.00060 0.00080 2.06258 R26 2.66610 0.00091 0.00000 0.00242 0.00220 2.66830 R27 2.30558 0.00066 0.00000 0.00129 0.00129 2.30687 A1 1.98561 0.00041 0.00000 -0.00672 -0.00689 1.97871 A2 1.92178 0.00011 0.00000 0.00363 0.00333 1.92511 A3 1.86571 -0.00007 0.00000 0.00637 0.00636 1.87207 A4 1.92745 0.00003 0.00000 0.00157 0.00196 1.92941 A5 1.90080 -0.00077 0.00000 -0.00574 -0.00574 1.89506 A6 1.85691 0.00025 0.00000 0.00140 0.00147 1.85838 A7 2.10160 -0.00106 0.00000 -0.01696 -0.01793 2.08367 A8 2.01381 0.00064 0.00000 0.00310 0.00250 2.01632 A9 1.67123 -0.00131 0.00000 0.00760 0.00775 1.67898 A10 2.09704 0.00029 0.00000 -0.01082 -0.01151 2.08554 A11 1.66873 0.00262 0.00000 0.04059 0.04097 1.70969 A12 1.72508 -0.00115 0.00000 0.01271 0.01273 1.73781 A13 2.06285 0.00082 0.00000 -0.00358 -0.00403 2.05882 A14 2.12165 -0.00108 0.00000 -0.00525 -0.00502 2.11662 A15 2.08246 0.00033 0.00000 0.00945 0.00965 2.09212 A16 2.06755 0.00088 0.00000 -0.00289 -0.00313 2.06442 A17 2.08094 0.00022 0.00000 0.00856 0.00866 2.08961 A18 2.12027 -0.00101 0.00000 -0.00536 -0.00525 2.11502 A19 2.11501 -0.00131 0.00000 -0.01791 -0.01930 2.09571 A20 2.10495 0.00050 0.00000 -0.00774 -0.00832 2.09662 A21 1.62499 0.00300 0.00000 0.05023 0.05087 1.67586 A22 2.01893 0.00057 0.00000 0.00509 0.00460 2.02353 A23 1.63404 -0.00057 0.00000 0.01720 0.01734 1.65138 A24 1.73314 -0.00187 0.00000 -0.00455 -0.00466 1.72848 A25 1.98591 0.00018 0.00000 -0.00682 -0.00697 1.97894 A26 1.90053 -0.00098 0.00000 -0.00571 -0.00575 1.89478 A27 1.92941 0.00055 0.00000 0.00229 0.00257 1.93198 A28 1.86960 0.00030 0.00000 0.00396 0.00397 1.87357 A29 1.91857 -0.00008 0.00000 0.00541 0.00519 1.92375 A30 1.85408 0.00001 0.00000 0.00128 0.00139 1.85547 A31 1.71350 0.00319 0.00000 0.00504 0.00478 1.71828 A32 1.72136 0.00295 0.00000 -0.00002 -0.00026 1.72110 A33 1.90000 -0.00034 0.00000 -0.00075 -0.00158 1.89841 A34 2.35116 0.00000 0.00000 0.00051 -0.00040 2.35075 A35 2.03188 0.00035 0.00000 0.00150 0.00060 2.03248 A36 1.73965 0.00137 0.00000 0.02902 0.02898 1.76863 A37 1.89543 -0.00223 0.00000 -0.01067 -0.01087 1.88456 A38 1.50818 0.00084 0.00000 0.04573 0.04614 1.55432 A39 1.86824 -0.00046 0.00000 -0.00281 -0.00282 1.86542 A40 2.11196 0.00004 0.00000 -0.00334 -0.00507 2.10689 A41 2.20679 0.00046 0.00000 -0.02438 -0.02510 2.18169 A42 1.87511 -0.00193 0.00000 -0.00453 -0.00468 1.87043 A43 1.73298 0.00151 0.00000 0.02989 0.02989 1.76287 A44 1.45660 0.00089 0.00000 0.04926 0.04979 1.50639 A45 1.87603 -0.00053 0.00000 -0.00204 -0.00233 1.87370 A46 2.22298 0.00033 0.00000 -0.02390 -0.02496 2.19801 A47 2.12282 0.00006 0.00000 -0.00292 -0.00505 2.11777 A48 1.89867 -0.00017 0.00000 -0.00125 -0.00173 1.89695 A49 2.35776 -0.00013 0.00000 -0.00024 -0.00062 2.35713 A50 2.02674 0.00030 0.00000 0.00179 0.00142 2.02815 A51 1.88116 0.00154 0.00000 0.00901 0.00860 1.88976 A52 1.86796 -0.00171 0.00000 -0.03329 -0.03366 1.83430 A53 1.91240 -0.00161 0.00000 -0.03224 -0.03267 1.87973 D1 0.54601 -0.00035 0.00000 0.04883 0.04852 0.59454 D2 -2.99010 -0.00059 0.00000 -0.01900 -0.01922 -3.00932 D3 -1.19876 -0.00242 0.00000 -0.00016 -0.00032 -1.19908 D4 2.72027 0.00009 0.00000 0.04873 0.04857 2.76884 D5 -0.81585 -0.00015 0.00000 -0.01909 -0.01918 -0.83502 D6 0.97550 -0.00198 0.00000 -0.00025 -0.00028 0.97522 D7 -1.55279 0.00040 0.00000 0.05571 0.05554 -1.49725 D8 1.19428 0.00016 0.00000 -0.01211 -0.01221 1.18207 D9 2.98562 -0.00166 0.00000 0.00673 0.00669 2.99231 D10 -0.02388 0.00025 0.00000 0.00636 0.00641 -0.01747 D11 -2.10774 0.00044 0.00000 0.00970 0.00980 -2.09794 D12 2.14485 0.00070 0.00000 0.01021 0.01005 2.15490 D13 -2.19508 -0.00024 0.00000 0.00536 0.00564 -2.18944 D14 2.00424 -0.00004 0.00000 0.00871 0.00903 2.01327 D15 -0.02636 0.00022 0.00000 0.00921 0.00928 -0.01708 D16 2.05504 -0.00011 0.00000 0.00615 0.00613 2.06117 D17 -0.02882 0.00008 0.00000 0.00950 0.00952 -0.01930 D18 -2.05942 0.00034 0.00000 0.01000 0.00977 -2.04965 D19 -0.56967 -0.00068 0.00000 -0.01018 -0.01053 -0.58020 D20 1.63767 -0.00004 0.00000 -0.01506 -0.01557 1.62210 D21 -2.58536 -0.00079 0.00000 -0.02026 -0.02052 -2.60588 D22 -0.56760 0.00011 0.00000 -0.05561 -0.05537 -0.62297 D23 2.76798 -0.00032 0.00000 -0.06037 -0.06002 2.70796 D24 2.98725 0.00031 0.00000 0.01242 0.01202 2.99928 D25 0.03965 -0.00012 0.00000 0.00767 0.00737 0.04702 D26 1.17858 -0.00003 0.00000 -0.02521 -0.02548 1.15310 D27 -1.76902 -0.00047 0.00000 -0.02996 -0.03013 -1.79915 D28 3.05649 -0.00006 0.00000 0.00689 0.00680 3.06329 D29 1.10554 0.00057 0.00000 0.00088 0.00105 1.10659 D30 -1.11734 0.00015 0.00000 0.01170 0.01240 -1.10493 D31 0.93750 0.00078 0.00000 0.01563 0.01567 0.95317 D32 -1.01345 0.00141 0.00000 0.00963 0.00992 -1.00353 D33 3.04686 0.00100 0.00000 0.02044 0.02127 3.06814 D34 -1.18724 0.00008 0.00000 0.01423 0.01376 -1.17348 D35 -3.13820 0.00071 0.00000 0.00823 0.00801 -3.13019 D36 0.92211 0.00030 0.00000 0.01904 0.01937 0.94148 D37 0.02195 -0.00005 0.00000 -0.00023 -0.00030 0.02165 D38 -2.94077 -0.00051 0.00000 -0.00156 -0.00149 -2.94226 D39 2.97403 0.00021 0.00000 0.00278 0.00263 2.97666 D40 0.01130 -0.00025 0.00000 0.00145 0.00144 0.01274 D41 0.52362 0.00010 0.00000 0.05996 0.05966 0.58328 D42 -2.94695 -0.00068 0.00000 -0.01322 -0.01282 -2.95977 D43 -1.15418 -0.00092 0.00000 0.01103 0.01145 -1.14274 D44 -2.80105 0.00071 0.00000 0.06282 0.06236 -2.73869 D45 0.01156 -0.00007 0.00000 -0.01036 -0.01012 0.00145 D46 1.80433 -0.00032 0.00000 0.01389 0.01415 1.81848 D47 -0.49930 0.00003 0.00000 -0.05940 -0.05898 -0.55827 D48 1.60205 -0.00088 0.00000 -0.06802 -0.06772 1.53433 D49 -2.67386 -0.00075 0.00000 -0.06160 -0.06123 -2.73509 D50 2.95595 0.00077 0.00000 0.01242 0.01266 2.96862 D51 -1.22589 -0.00015 0.00000 0.00379 0.00392 -1.22197 D52 0.78139 -0.00002 0.00000 0.01021 0.01041 0.79180 D53 1.17344 0.00305 0.00000 0.00798 0.00824 1.18167 D54 -3.00840 0.00214 0.00000 -0.00064 -0.00051 -3.00891 D55 -1.00113 0.00227 0.00000 0.00577 0.00598 -0.99514 D56 1.02266 -0.00167 0.00000 -0.01813 -0.01800 1.00465 D57 -0.92776 -0.00112 0.00000 -0.02659 -0.02616 -0.95392 D58 -3.04085 -0.00123 0.00000 -0.02857 -0.02886 -3.06970 D59 -1.09848 -0.00061 0.00000 -0.00725 -0.00758 -1.10606 D60 -3.04889 -0.00006 0.00000 -0.01572 -0.01575 -3.06464 D61 1.12120 -0.00017 0.00000 -0.01770 -0.01844 1.10276 D62 -3.13639 -0.00079 0.00000 -0.01547 -0.01532 3.13148 D63 1.19638 -0.00024 0.00000 -0.02393 -0.02348 1.17290 D64 -0.91671 -0.00035 0.00000 -0.02592 -0.02617 -0.94288 D65 -1.58557 -0.00068 0.00000 -0.00102 -0.00042 -1.58599 D66 0.62125 -0.00011 0.00000 -0.00419 -0.00376 0.61750 D67 2.63837 0.00020 0.00000 0.00383 0.00427 2.64264 D68 -0.37344 -0.00047 0.00000 0.04596 0.04603 -0.32740 D69 0.38296 0.00051 0.00000 -0.04664 -0.04679 0.33617 D70 -1.93923 0.00114 0.00000 -0.04165 -0.04130 -1.98053 D71 0.03294 -0.00088 0.00000 -0.04243 -0.04228 -0.00934 D72 2.74477 -0.00069 0.00000 -0.11264 -0.11262 2.63215 D73 1.18242 0.00199 0.00000 0.04229 0.04251 1.22494 D74 -3.12859 -0.00004 0.00000 0.04151 0.04154 -3.08706 D75 -0.41677 0.00016 0.00000 -0.02870 -0.02880 -0.44557 D76 -0.03488 0.00117 0.00000 0.06048 0.06066 0.02578 D77 3.12254 0.00050 0.00000 -0.00612 -0.00588 3.11666 D78 -0.00472 -0.00007 0.00000 0.00369 0.00371 -0.00101 D79 1.84613 0.00060 0.00000 0.03467 0.03451 1.88064 D80 -1.66519 0.00016 0.00000 -0.04833 -0.04782 -1.71301 D81 -1.86830 -0.00048 0.00000 -0.02354 -0.02333 -1.89163 D82 -0.01745 0.00019 0.00000 0.00744 0.00747 -0.00998 D83 2.75441 -0.00025 0.00000 -0.07556 -0.07486 2.67955 D84 1.73326 -0.00054 0.00000 0.04443 0.04408 1.77734 D85 -2.69908 0.00013 0.00000 0.07541 0.07489 -2.62419 D86 0.07279 -0.00030 0.00000 -0.00759 -0.00744 0.06534 D87 0.70069 -0.00129 0.00000 -0.03185 -0.03153 0.66916 D88 2.43093 0.00081 0.00000 0.02929 0.02967 2.46059 D89 -1.22871 0.00077 0.00000 -0.04825 -0.04688 -1.27559 D90 1.94629 -0.00112 0.00000 0.03617 0.03588 1.98218 D91 -1.18838 -0.00174 0.00000 -0.02135 -0.02155 -1.20993 D92 -0.00339 0.00054 0.00000 0.02964 0.02949 0.02610 D93 -3.13806 -0.00008 0.00000 -0.02787 -0.02794 3.11718 D94 -2.80094 0.00087 0.00000 0.11227 0.11239 -2.68855 D95 0.34758 0.00025 0.00000 0.05476 0.05496 0.40254 D96 -0.70427 0.00120 0.00000 0.03112 0.03104 -0.67324 D97 1.16273 -0.00053 0.00000 0.06029 0.05904 1.22177 D98 -2.39560 -0.00111 0.00000 -0.03400 -0.03419 -2.42979 D99 0.02411 -0.00107 0.00000 -0.05597 -0.05608 -0.03197 D100 -3.12293 -0.00058 0.00000 -0.01075 -0.01087 -3.13380 Item Value Threshold Converged? Maximum Force 0.011285 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.198468 0.001800 NO RMS Displacement 0.034398 0.001200 NO Predicted change in Energy=-1.038724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379677 0.807072 0.505273 2 6 0 -1.246147 1.362348 -0.290177 3 6 0 -0.825965 0.696177 -1.436389 4 6 0 -0.866763 -0.695238 -1.434585 5 6 0 -1.347191 -1.336860 -0.303423 6 6 0 -2.427295 -0.710339 0.507763 7 1 0 -1.099128 2.452754 -0.211096 8 1 0 -2.348699 1.201906 1.555344 9 1 0 -3.331675 1.195089 0.046163 10 1 0 -0.371648 -1.256130 -2.240048 11 1 0 -1.235800 -2.427849 -0.197156 12 1 0 -3.410529 -1.038804 0.068476 13 1 0 -2.403205 -1.106333 1.558103 14 1 0 -0.310120 1.227448 -2.248140 15 6 0 1.498475 1.115991 0.242714 16 6 0 0.278003 0.709848 1.000755 17 6 0 0.258199 -0.698950 1.019946 18 6 0 1.450562 -1.169513 0.266973 19 8 0 2.186934 -0.044218 -0.163407 20 1 0 -0.133921 1.353983 1.783327 21 1 0 -0.215746 -1.322633 1.780011 22 8 0 1.926006 -2.260701 -0.004088 23 8 0 2.022838 2.183456 -0.031718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491965 0.000000 3 C 2.489250 1.390733 0.000000 4 C 2.882515 2.384798 1.392014 0.000000 5 C 2.513257 2.701131 2.385064 1.386369 0.000000 6 C 1.518161 2.515522 2.884835 2.491627 1.489018 7 H 2.204826 1.103111 2.159056 3.385377 3.798846 8 H 1.122276 2.155762 3.394841 3.838616 3.302024 9 H 1.125895 2.119086 2.953888 3.441183 3.235915 10 H 3.978161 3.379818 2.159577 1.099322 2.169958 11 H 3.502367 3.791353 3.385735 2.160871 1.101798 12 H 2.158867 3.252493 3.457564 2.974555 2.117666 13 H 2.184061 3.293828 3.834542 3.389076 2.152577 14 H 3.470024 2.174389 1.098765 2.160658 3.381289 15 C 3.899286 2.806709 2.898043 3.418806 3.796388 16 C 2.705220 2.101260 2.675557 3.035727 2.920813 17 C 3.080808 2.868524 3.025785 2.700051 2.176123 18 C 4.316759 3.740719 3.400709 2.913801 2.860207 19 O 4.693162 3.712216 3.353541 3.371170 3.765710 20 H 2.641203 2.352984 3.358304 3.884755 3.614856 21 H 3.292901 3.543519 3.846192 3.339323 2.370879 22 O 5.311270 4.823991 4.285787 3.506645 3.414221 23 O 4.643805 3.380426 3.507246 4.313317 4.880936 6 7 8 9 10 6 C 0.000000 7 H 3.505131 0.000000 8 H 2.181808 2.499272 0.000000 9 H 2.159082 2.575300 1.801087 0.000000 10 H 3.474771 4.289720 4.935147 4.471800 0.000000 11 H 2.205994 4.882537 4.181498 4.192562 2.508604 12 H 1.125883 4.196631 2.891201 2.235395 3.822475 13 H 1.122766 4.183035 2.308884 2.905952 4.309944 14 H 3.979001 2.504687 4.315432 3.794030 2.484353 15 C 4.337903 2.956420 4.065850 4.834795 3.910042 16 C 3.094933 2.530374 2.729332 3.765166 3.845767 17 C 2.733923 3.645688 3.270447 4.174066 3.366707 18 C 3.912364 4.455366 4.660249 5.339465 3.100501 19 O 4.710127 4.127391 5.007884 5.659934 3.511055 20 H 3.338870 2.473185 2.231669 3.642611 4.801744 21 H 2.623826 4.358718 3.312592 4.365107 4.023630 22 O 4.649392 5.604548 5.717918 6.291917 3.359747 23 O 5.335613 3.138689 4.753161 5.445525 4.737196 11 12 13 14 15 11 H 0.000000 12 H 2.594119 0.000000 13 H 2.488006 1.799513 0.000000 14 H 4.292391 4.484991 4.931027 0.000000 15 C 4.497616 5.363938 4.678898 3.080226 0.000000 16 C 3.683983 4.187147 3.286035 3.342023 1.493028 17 C 2.588911 3.805307 2.745659 3.835933 2.331606 18 C 3.002560 4.866898 4.064792 3.895025 2.286135 19 O 4.171084 5.689865 5.016081 3.492639 1.408899 20 H 4.408934 4.404805 3.354628 4.037299 2.257177 21 H 2.484190 3.635457 2.209300 4.768419 3.353912 22 O 3.172102 5.475117 4.745006 4.712029 3.412587 23 O 5.648913 6.317790 5.739346 3.356958 1.220553 16 17 18 19 20 16 C 0.000000 17 C 1.409068 0.000000 18 C 2.333523 1.486650 0.000000 19 O 2.359642 2.355635 1.412005 0.000000 20 H 1.094080 2.225094 3.343344 3.336332 0.000000 21 H 2.232041 1.091468 2.255951 3.344262 2.677869 22 O 3.542568 2.503856 1.220743 2.237468 4.528145 23 O 2.506385 3.539521 3.414544 2.237588 2.938371 21 22 23 21 H 0.000000 22 O 2.941102 0.000000 23 O 4.537211 4.445298 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 -2.385701 -0.789762 -0.528134 2 6 0 -1.266666 -1.355049 0.280675 3 6 0 -0.855689 -0.693776 1.433044 4 6 0 -0.885501 0.697919 1.432759 5 6 0 -1.346607 1.344852 0.296590 6 6 0 -2.421331 0.727981 -0.529008 7 1 0 -1.127257 -2.446473 0.201855 8 1 0 -2.344639 -1.183399 -1.578309 9 1 0 -3.346420 -1.170875 -0.081581 10 1 0 -0.396146 1.253789 2.245193 11 1 0 -1.225300 2.435071 0.193322 12 1 0 -3.407391 1.063598 -0.101623 13 1 0 -2.380926 1.125200 -1.578383 14 1 0 -0.354287 -1.230205 2.250432 15 6 0 1.486292 -1.129640 -0.217350 16 6 0 0.278679 -0.712845 -0.990063 17 6 0 0.270214 0.696090 -1.007446 18 6 0 1.456689 1.156202 -0.238874 19 8 0 2.178709 0.024546 0.199076 20 1 0 -0.128437 -1.352643 -1.778685 21 1 0 -0.189215 1.324529 -1.772490 22 8 0 1.937268 2.243234 0.039727 23 8 0 1.998741 -2.201582 0.062086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639207 0.8519876 0.6461065 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 468.4592871574 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.001994 0.008830 0.002658 Ang= -1.08 deg. 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) = -0.508286201330E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001340991 0.002439122 0.000548460 2 6 -0.002955456 0.006645996 0.005723008 3 6 0.003997470 -0.001886316 -0.006429375 4 6 0.003767308 0.001197239 -0.007759416 5 6 -0.000332008 -0.005162046 0.007878980 6 6 -0.001772385 -0.002412181 0.000569586 7 1 0.001211550 0.000335941 0.000843923 8 1 0.000357115 -0.000553603 -0.000086665 9 1 -0.000468221 0.000963038 0.000243579 10 1 -0.000382454 -0.001716234 -0.001055834 11 1 0.000787369 -0.000599325 0.000314226 12 1 -0.000647366 -0.001031569 0.000060661 13 1 0.000329276 0.000777034 -0.000129423 14 1 -0.000056671 0.001805334 -0.000996317 15 6 0.002408321 -0.002237549 0.005801814 16 6 -0.002301970 0.004585609 -0.002787578 17 6 -0.005217261 -0.005552580 -0.004147657 18 6 0.002492711 0.002286629 0.004163135 19 8 -0.001613665 -0.000114932 -0.003184075 20 1 0.001745094 0.000872705 0.000977122 21 1 0.002200307 -0.000761574 0.002006703 22 8 -0.000960516 0.001184537 -0.000985595 23 8 -0.001247557 -0.001065276 -0.001569263 ------------------------------------------------------------------- Cartesian Forces: Max 0.007878980 RMS 0.002854540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009726907 RMS 0.001345964 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04089 0.00765 0.00990 0.01108 0.01541 Eigenvalues --- 0.01767 0.02072 0.02230 0.02353 0.02433 Eigenvalues --- 0.02618 0.02947 0.03093 0.03442 0.03676 Eigenvalues --- 0.03850 0.03997 0.04178 0.04920 0.05171 Eigenvalues --- 0.05303 0.05493 0.06116 0.06595 0.06800 Eigenvalues --- 0.07065 0.07149 0.07489 0.08850 0.09040 Eigenvalues --- 0.10154 0.10851 0.11329 0.14261 0.15610 Eigenvalues --- 0.15777 0.17050 0.19759 0.24950 0.24972 Eigenvalues --- 0.25181 0.26168 0.29303 0.29490 0.30142 Eigenvalues --- 0.30872 0.30889 0.31292 0.32516 0.33192 Eigenvalues --- 0.33342 0.33393 0.33455 0.33576 0.33604 Eigenvalues --- 0.35504 0.37889 0.42849 0.44101 0.44883 Eigenvalues --- 0.51275 0.95539 0.95554 Eigenvectors required to have negative eigenvalues: R14 R7 D83 D85 D94 1 0.47837 0.46754 0.16973 -0.16612 -0.15962 D72 D95 D75 D41 D22 1 0.15868 -0.15752 0.15116 -0.13844 0.13591 RFO step: Lambda0=4.987783563D-04 Lambda=-1.29483189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986890 RMS(Int)= 0.00022121 Iteration 2 RMS(Cart)= 0.00017792 RMS(Int)= 0.00011663 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81941 0.00224 0.00000 0.00315 0.00322 2.82263 R2 2.86891 0.00531 0.00000 0.01099 0.01100 2.87991 R3 2.12079 -0.00019 0.00000 0.00003 0.00008 2.12087 R4 2.12763 0.00063 0.00000 0.00169 0.00169 2.12932 R5 2.62811 0.00939 0.00000 0.00325 0.00330 2.63141 R6 2.08458 0.00055 0.00000 0.00042 0.00042 2.08499 R7 3.97081 -0.00001 0.00000 0.08310 0.08305 4.05385 R8 2.63053 0.00386 0.00000 0.01900 0.01904 2.64957 R9 2.07637 0.00158 0.00000 0.00314 0.00314 2.07950 R10 2.61986 0.00973 0.00000 0.00451 0.00450 2.62435 R11 2.07742 0.00148 0.00000 0.00309 0.00309 2.08050 R12 2.81384 0.00276 0.00000 0.00418 0.00415 2.81799 R13 2.08210 0.00070 0.00000 0.00085 0.00085 2.08295 R14 4.11228 -0.00104 0.00000 0.03502 0.03501 4.14729 R15 2.12761 0.00084 0.00000 0.00196 0.00196 2.12957 R16 2.12172 -0.00026 0.00000 0.00004 0.00006 2.12178 R17 4.21724 0.00001 0.00000 0.00298 0.00297 4.22021 R18 4.17497 -0.00015 0.00000 -0.00514 -0.00514 4.16983 R19 2.82141 -0.00157 0.00000 -0.00331 -0.00324 2.81817 R20 2.66243 -0.00069 0.00000 -0.00220 -0.00219 2.66024 R21 2.30651 -0.00111 0.00000 -0.00117 -0.00117 2.30534 R22 2.66275 0.00372 0.00000 -0.00546 -0.00549 2.65727 R23 2.06751 0.00038 0.00000 -0.00140 -0.00143 2.06608 R24 2.80936 -0.00108 0.00000 0.00093 0.00089 2.81025 R25 2.06258 0.00053 0.00000 0.00043 0.00041 2.06299 R26 2.66830 -0.00088 0.00000 -0.00308 -0.00314 2.66517 R27 2.30687 -0.00121 0.00000 -0.00130 -0.00130 2.30557 A1 1.97871 0.00041 0.00000 0.00434 0.00435 1.98307 A2 1.92511 -0.00020 0.00000 -0.00080 -0.00079 1.92432 A3 1.87207 -0.00020 0.00000 0.00025 0.00023 1.87231 A4 1.92941 -0.00052 0.00000 -0.00669 -0.00670 1.92271 A5 1.89506 0.00062 0.00000 0.00550 0.00546 1.90051 A6 1.85838 -0.00011 0.00000 -0.00267 -0.00265 1.85572 A7 2.08367 0.00026 0.00000 0.00646 0.00614 2.08981 A8 2.01632 0.00052 0.00000 0.00613 0.00584 2.02216 A9 1.67898 -0.00079 0.00000 -0.01442 -0.01437 1.66460 A10 2.08554 -0.00048 0.00000 0.00609 0.00578 2.09131 A11 1.70969 0.00000 0.00000 -0.01493 -0.01485 1.69484 A12 1.73781 0.00016 0.00000 -0.01084 -0.01080 1.72701 A13 2.05882 -0.00050 0.00000 0.00300 0.00301 2.06182 A14 2.11662 -0.00078 0.00000 -0.00337 -0.00342 2.11320 A15 2.09212 0.00127 0.00000 0.00267 0.00262 2.09474 A16 2.06442 -0.00098 0.00000 0.00168 0.00163 2.06605 A17 2.08961 0.00151 0.00000 0.00361 0.00361 2.09322 A18 2.11502 -0.00056 0.00000 -0.00377 -0.00377 2.11125 A19 2.09571 0.00010 0.00000 0.00278 0.00269 2.09839 A20 2.09662 -0.00061 0.00000 0.00033 0.00031 2.09693 A21 1.67586 0.00045 0.00000 -0.00243 -0.00241 1.67344 A22 2.02353 0.00054 0.00000 0.00344 0.00339 2.02692 A23 1.65138 -0.00066 0.00000 -0.00573 -0.00572 1.64566 A24 1.72848 0.00012 0.00000 -0.00875 -0.00874 1.71973 A25 1.97894 0.00043 0.00000 0.00322 0.00319 1.98213 A26 1.89478 0.00052 0.00000 0.00551 0.00549 1.90028 A27 1.93198 -0.00048 0.00000 -0.00541 -0.00538 1.92660 A28 1.87357 -0.00009 0.00000 -0.00034 -0.00035 1.87321 A29 1.92375 -0.00024 0.00000 -0.00041 -0.00041 1.92334 A30 1.85547 -0.00014 0.00000 -0.00265 -0.00265 1.85282 A31 1.71828 0.00026 0.00000 0.01383 0.01383 1.73212 A32 1.72110 0.00034 0.00000 0.01095 0.01094 1.73204 A33 1.89841 0.00098 0.00000 0.00399 0.00350 1.90191 A34 2.35075 0.00000 0.00000 0.00055 -0.00013 2.35062 A35 2.03248 -0.00090 0.00000 -0.00117 -0.00185 2.03064 A36 1.76863 -0.00019 0.00000 -0.00554 -0.00551 1.76312 A37 1.88456 0.00074 0.00000 -0.00259 -0.00258 1.88198 A38 1.55432 0.00024 0.00000 -0.01314 -0.01311 1.54120 A39 1.86542 -0.00077 0.00000 0.00025 0.00023 1.86565 A40 2.10689 0.00040 0.00000 -0.00132 -0.00153 2.10536 A41 2.18169 -0.00002 0.00000 0.01267 0.01261 2.19430 A42 1.87043 0.00084 0.00000 0.00360 0.00357 1.87400 A43 1.76287 -0.00029 0.00000 -0.00472 -0.00470 1.75817 A44 1.50639 0.00053 0.00000 -0.00391 -0.00392 1.50247 A45 1.87370 -0.00089 0.00000 -0.00223 -0.00222 1.87148 A46 2.19801 -0.00017 0.00000 0.00584 0.00584 2.20385 A47 2.11777 0.00059 0.00000 -0.00124 -0.00126 2.11651 A48 1.89695 0.00089 0.00000 0.00408 0.00356 1.90051 A49 2.35713 -0.00006 0.00000 -0.00055 -0.00101 2.35613 A50 2.02815 -0.00079 0.00000 -0.00119 -0.00166 2.02650 A51 1.88976 -0.00016 0.00000 -0.00466 -0.00464 1.88512 A52 1.83430 -0.00050 0.00000 0.00142 0.00131 1.83561 A53 1.87973 -0.00071 0.00000 -0.00125 -0.00129 1.87844 D1 0.59454 0.00034 0.00000 -0.02533 -0.02540 0.56914 D2 -3.00932 0.00086 0.00000 0.01763 0.01765 -2.99167 D3 -1.19908 0.00075 0.00000 -0.00070 -0.00074 -1.19982 D4 2.76884 -0.00020 0.00000 -0.03155 -0.03162 2.73722 D5 -0.83502 0.00033 0.00000 0.01142 0.01144 -0.82359 D6 0.97522 0.00022 0.00000 -0.00691 -0.00695 0.96827 D7 -1.49725 -0.00055 0.00000 -0.03499 -0.03505 -1.53230 D8 1.18207 -0.00002 0.00000 0.00797 0.00801 1.19008 D9 2.99231 -0.00013 0.00000 -0.01036 -0.01038 2.98193 D10 -0.01747 0.00011 0.00000 0.00631 0.00629 -0.01118 D11 -2.09794 -0.00040 0.00000 0.00095 0.00093 -2.09701 D12 2.15490 -0.00026 0.00000 0.00395 0.00394 2.15883 D13 -2.18944 0.00048 0.00000 0.00933 0.00930 -2.18014 D14 2.01327 -0.00003 0.00000 0.00397 0.00394 2.01721 D15 -0.01708 0.00010 0.00000 0.00697 0.00695 -0.01013 D16 2.06117 0.00053 0.00000 0.01309 0.01309 2.07427 D17 -0.01930 0.00002 0.00000 0.00773 0.00773 -0.01157 D18 -2.04965 0.00016 0.00000 0.01073 0.01074 -2.03891 D19 -0.58020 -0.00011 0.00000 -0.00301 -0.00301 -0.58321 D20 1.62210 -0.00011 0.00000 -0.00288 -0.00284 1.61925 D21 -2.60588 0.00030 0.00000 -0.00142 -0.00141 -2.60729 D22 -0.62297 0.00002 0.00000 0.02739 0.02743 -0.59554 D23 2.70796 -0.00004 0.00000 0.01333 0.01340 2.72136 D24 2.99928 -0.00080 0.00000 -0.01731 -0.01736 2.98192 D25 0.04702 -0.00086 0.00000 -0.03136 -0.03139 0.01563 D26 1.15310 -0.00084 0.00000 0.00308 0.00307 1.15618 D27 -1.79915 -0.00090 0.00000 -0.01097 -0.01096 -1.81011 D28 3.06329 -0.00106 0.00000 -0.00593 -0.00588 3.05741 D29 1.10659 -0.00039 0.00000 -0.00291 -0.00289 1.10370 D30 -1.10493 -0.00062 0.00000 -0.01080 -0.01079 -1.11573 D31 0.95317 -0.00115 0.00000 -0.00617 -0.00618 0.94700 D32 -1.00353 -0.00047 0.00000 -0.00315 -0.00319 -1.00671 D33 3.06814 -0.00071 0.00000 -0.01104 -0.01109 3.05705 D34 -1.17348 -0.00069 0.00000 -0.00538 -0.00537 -1.17886 D35 -3.13019 -0.00001 0.00000 -0.00237 -0.00238 -3.13257 D36 0.94148 -0.00025 0.00000 -0.01025 -0.01028 0.93120 D37 0.02165 -0.00025 0.00000 -0.00771 -0.00769 0.01397 D38 -2.94226 0.00000 0.00000 -0.01674 -0.01676 -2.95902 D39 2.97666 -0.00041 0.00000 0.00546 0.00551 2.98217 D40 0.01274 -0.00016 0.00000 -0.00357 -0.00356 0.00918 D41 0.58328 0.00029 0.00000 -0.01271 -0.01272 0.57057 D42 -2.95977 0.00051 0.00000 0.00672 0.00670 -2.95307 D43 -1.14274 0.00078 0.00000 -0.00507 -0.00507 -1.14781 D44 -2.73869 0.00025 0.00000 -0.00275 -0.00275 -2.74144 D45 0.00145 0.00047 0.00000 0.01668 0.01666 0.01811 D46 1.81848 0.00074 0.00000 0.00489 0.00489 1.82337 D47 -0.55827 -0.00065 0.00000 0.01202 0.01203 -0.54624 D48 1.53433 0.00019 0.00000 0.02063 0.02062 1.55495 D49 -2.73509 -0.00015 0.00000 0.01708 0.01707 -2.71802 D50 2.96862 -0.00062 0.00000 -0.00595 -0.00596 2.96266 D51 -1.22197 0.00023 0.00000 0.00266 0.00263 -1.21934 D52 0.79180 -0.00011 0.00000 -0.00088 -0.00091 0.79089 D53 1.18167 -0.00051 0.00000 0.00623 0.00624 1.18791 D54 -3.00891 0.00033 0.00000 0.01484 0.01483 -2.99409 D55 -0.99514 -0.00001 0.00000 0.01129 0.01128 -0.98387 D56 1.00465 0.00041 0.00000 -0.00090 -0.00096 1.00370 D57 -0.95392 0.00123 0.00000 0.00229 0.00223 -0.95169 D58 -3.06970 0.00054 0.00000 0.00449 0.00442 -3.06528 D59 -1.10606 0.00036 0.00000 -0.00236 -0.00236 -1.10842 D60 -3.06464 0.00117 0.00000 0.00082 0.00084 -3.06380 D61 1.10276 0.00048 0.00000 0.00303 0.00302 1.10579 D62 3.13148 -0.00008 0.00000 -0.00313 -0.00315 3.12833 D63 1.17290 0.00074 0.00000 0.00006 0.00005 1.17295 D64 -0.94288 0.00005 0.00000 0.00226 0.00223 -0.94065 D65 -1.58599 -0.00022 0.00000 -0.00512 -0.00517 -1.59116 D66 0.61750 -0.00020 0.00000 -0.00523 -0.00527 0.61222 D67 2.64264 -0.00050 0.00000 -0.00730 -0.00736 2.63528 D68 -0.32740 -0.00029 0.00000 -0.02329 -0.02327 -0.35068 D69 0.33617 0.00021 0.00000 0.01505 0.01506 0.35123 D70 -1.98053 0.00054 0.00000 0.02595 0.02597 -1.95456 D71 -0.00934 0.00100 0.00000 0.02089 0.02094 0.01160 D72 2.63215 0.00026 0.00000 0.04537 0.04533 2.67748 D73 1.22494 -0.00120 0.00000 -0.04425 -0.04423 1.18071 D74 -3.08706 -0.00073 0.00000 -0.04930 -0.04927 -3.13632 D75 -0.44557 -0.00147 0.00000 -0.02483 -0.02487 -0.47044 D76 0.02578 -0.00161 0.00000 -0.03954 -0.03951 -0.01373 D77 3.11666 -0.00021 0.00000 0.01621 0.01622 3.13289 D78 -0.00101 0.00010 0.00000 0.00263 0.00264 0.00162 D79 1.88064 -0.00025 0.00000 -0.00212 -0.00210 1.87854 D80 -1.71301 -0.00118 0.00000 0.00250 0.00253 -1.71048 D81 -1.89163 0.00033 0.00000 0.00990 0.00988 -1.88175 D82 -0.00998 -0.00002 0.00000 0.00516 0.00514 -0.00483 D83 2.67955 -0.00094 0.00000 0.00978 0.00977 2.68933 D84 1.77734 0.00097 0.00000 -0.01056 -0.01066 1.76668 D85 -2.62419 0.00062 0.00000 -0.01530 -0.01540 -2.63959 D86 0.06534 -0.00030 0.00000 -0.01068 -0.01077 0.05457 D87 0.66916 0.00079 0.00000 0.00914 0.00897 0.67813 D88 2.46059 0.00076 0.00000 -0.00543 -0.00552 2.45508 D89 -1.27559 -0.00030 0.00000 0.01891 0.01891 -1.25668 D90 1.98218 -0.00046 0.00000 -0.02821 -0.02827 1.95390 D91 -1.20993 0.00084 0.00000 0.03398 0.03394 -1.17599 D92 0.02610 -0.00096 0.00000 -0.02945 -0.02951 -0.00341 D93 3.11718 0.00034 0.00000 0.03273 0.03270 -3.13330 D94 -2.68855 0.00012 0.00000 -0.03606 -0.03610 -2.72465 D95 0.40254 0.00142 0.00000 0.02613 0.02611 0.42865 D96 -0.67324 -0.00081 0.00000 -0.00554 -0.00549 -0.67873 D97 1.22177 0.00060 0.00000 -0.00293 -0.00293 1.21884 D98 -2.42979 -0.00082 0.00000 0.00243 0.00245 -2.42735 D99 -0.03197 0.00159 0.00000 0.04272 0.04268 0.01071 D100 -3.13380 0.00055 0.00000 -0.00622 -0.00630 -3.14010 Item Value Threshold Converged? Maximum Force 0.009727 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.036623 0.001800 NO RMS Displacement 0.009872 0.001200 NO Predicted change in Energy=-4.134645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385999 0.810699 0.500712 2 6 0 -1.261538 1.376002 -0.303695 3 6 0 -0.819829 0.704424 -1.440744 4 6 0 -0.857743 -0.697151 -1.437308 5 6 0 -1.348555 -1.341366 -0.309163 6 6 0 -2.428945 -0.712675 0.503997 7 1 0 -1.105248 2.464511 -0.213907 8 1 0 -2.344495 1.198808 1.552970 9 1 0 -3.344856 1.201745 0.056490 10 1 0 -0.360964 -1.262120 -2.241125 11 1 0 -1.229584 -2.431577 -0.198549 12 1 0 -3.413611 -1.050610 0.072505 13 1 0 -2.398748 -1.102536 1.556503 14 1 0 -0.301402 1.239158 -2.250825 15 6 0 1.506389 1.108821 0.258506 16 6 0 0.288585 0.706012 1.019235 17 6 0 0.263154 -0.699832 1.035200 18 6 0 1.455945 -1.170512 0.282049 19 8 0 2.176915 -0.049267 -0.178478 20 1 0 -0.129620 1.360833 1.788434 21 1 0 -0.216030 -1.328615 1.788058 22 8 0 1.913126 -2.261928 -0.015146 23 8 0 2.010563 2.175683 -0.051098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493671 0.000000 3 C 2.496685 1.392481 0.000000 4 C 2.892248 2.397100 1.402092 0.000000 5 C 2.522612 2.718766 2.396932 1.388748 0.000000 6 C 1.523983 2.525426 2.894727 2.497515 1.491215 7 H 2.210453 1.103332 2.164370 3.399128 3.814836 8 H 1.122318 2.156710 3.395783 3.840163 3.303319 9 H 1.126790 2.121394 2.977381 3.467415 3.253664 10 H 3.989363 3.394754 2.172202 1.100955 2.171197 11 H 3.512637 3.809165 3.397860 2.163567 1.102248 12 H 2.168828 3.265178 3.478185 2.989470 2.120062 13 H 2.185251 3.301020 3.839477 3.391451 2.154218 14 H 3.478517 2.175293 1.100426 2.172698 3.394950 15 C 3.911295 2.837054 2.908999 3.424389 3.804783 16 C 2.726394 2.145207 2.698162 3.052464 2.938814 17 C 3.096029 2.902828 3.045502 2.714721 2.194649 18 C 4.328227 3.769952 3.415047 2.921200 2.871227 19 O 4.692657 3.724249 3.337939 3.348664 3.757065 20 H 2.655584 2.378755 3.366727 3.894980 3.631474 21 H 3.307973 3.575398 3.863027 3.348660 2.383508 22 O 5.309391 4.836971 4.277922 3.485511 3.401830 23 O 4.636533 3.377860 3.479488 4.289747 4.870309 6 7 8 9 10 6 C 0.000000 7 H 3.515974 0.000000 8 H 2.182027 2.501917 0.000000 9 H 2.168908 2.585254 1.800050 0.000000 10 H 3.480536 4.307128 4.938190 4.500364 0.000000 11 H 2.210579 4.897691 4.182170 4.211941 2.508834 12 H 1.126921 4.215050 2.897355 2.253461 3.836180 13 H 1.122796 4.187042 2.301986 2.907726 4.312773 14 H 3.990631 2.509320 4.317952 3.819386 2.502007 15 C 4.343382 2.980220 4.063624 4.856338 3.918741 16 C 3.108554 2.560416 2.731452 3.791374 3.863341 17 C 2.744037 3.666859 3.266918 4.194234 3.382307 18 C 3.918066 4.474268 4.655347 5.359680 3.110620 19 O 4.703172 4.134359 4.999875 5.666586 3.488030 20 H 3.352031 2.485824 2.233242 3.655500 4.813601 21 H 2.631575 4.380225 3.312627 4.380707 4.032337 22 O 4.639319 5.611534 5.706402 6.296709 3.335579 23 O 5.325408 3.133401 4.742768 5.444322 4.715808 11 12 13 14 15 11 H 0.000000 12 H 2.598175 0.000000 13 H 2.492690 1.798581 0.000000 14 H 4.306699 4.508519 4.937422 0.000000 15 C 4.497652 5.376257 4.671723 3.095454 0.000000 16 C 3.692195 4.205742 3.283483 3.365356 1.491312 17 C 2.597950 3.816861 2.742198 3.856989 2.328114 18 C 3.005549 4.875537 4.060482 3.912829 2.280013 19 O 4.156927 5.685038 5.005620 3.478033 1.407739 20 H 4.420453 4.420867 3.357219 4.044740 2.254044 21 H 2.488057 3.639359 2.206578 4.786786 3.353707 22 O 3.152626 5.463433 4.733554 4.707441 3.406211 23 O 5.634460 6.312361 5.724781 3.325817 1.219934 16 17 18 19 20 16 C 0.000000 17 C 1.406164 0.000000 18 C 2.329703 1.487120 0.000000 19 O 2.360245 2.357696 1.410345 0.000000 20 H 1.093322 2.228895 3.345283 3.343236 0.000000 21 H 2.232807 1.091687 2.255783 3.351146 2.690836 22 O 3.538043 2.503154 1.220053 2.234308 4.533224 23 O 2.504148 3.535826 3.408168 2.234793 2.937387 21 22 23 21 H 0.000000 22 O 2.942096 0.000000 23 O 4.540959 4.438827 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 -2.395145 -0.779534 -0.526227 2 6 0 -1.287922 -1.363415 0.288754 3 6 0 -0.850837 -0.702915 1.434049 4 6 0 -0.870063 0.699043 1.436688 5 6 0 -1.338848 1.354821 0.305840 6 6 0 -2.417783 0.744277 -0.522929 7 1 0 -1.145069 -2.453499 0.195751 8 1 0 -2.346328 -1.163428 -1.579716 9 1 0 -3.364319 -1.159734 -0.095175 10 1 0 -0.375383 1.253708 2.248932 11 1 0 -1.204084 2.443833 0.201713 12 1 0 -3.402916 1.093387 -0.101518 13 1 0 -2.369922 1.138427 -1.573180 14 1 0 -0.349214 -1.248162 2.247693 15 6 0 1.489787 -1.130697 -0.239497 16 6 0 0.286557 -0.708244 -1.012660 17 6 0 0.280018 0.697871 -1.022382 18 6 0 1.469946 1.149189 -0.253026 19 8 0 2.170427 0.016357 0.210754 20 1 0 -0.131167 -1.353958 -1.789780 21 1 0 -0.181797 1.336376 -1.777907 22 8 0 1.938047 2.233056 0.054620 23 8 0 1.976019 -2.205578 0.071067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581045 0.8512097 0.6465646 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 468.0590928275 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001392 -0.000157 0.002366 Ang= -0.32 deg. 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) = -0.513187016477E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001017557 -0.000420423 -0.000650090 2 6 -0.004455521 0.000401975 -0.003372925 3 6 0.000013225 -0.002214664 0.001617379 4 6 0.000376327 0.002388499 -0.000136149 5 6 -0.002039474 0.000181689 -0.001068460 6 6 0.000434085 0.000380421 -0.000820041 7 1 0.000838512 -0.000686406 0.000608482 8 1 0.000432288 -0.000384986 -0.000167414 9 1 0.000357074 -0.000011223 0.000121087 10 1 -0.000228903 -0.000140081 0.000235087 11 1 0.000445945 0.000166971 0.000246715 12 1 0.000294188 -0.000030515 0.000008885 13 1 0.000393558 0.000755303 -0.000238685 14 1 -0.000036418 0.000308961 0.000285217 15 6 -0.001970839 -0.000620780 -0.001080554 16 6 0.002518233 -0.001655085 0.002858328 17 6 -0.000027765 0.000772442 0.001399843 18 6 -0.001692157 0.001006841 -0.001909207 19 8 0.000765117 -0.000267106 0.000613713 20 1 0.000046560 0.000617848 -0.000185302 21 1 0.001027892 -0.000585661 0.000761104 22 8 0.000694926 -0.000806298 0.000617621 23 8 0.000795590 0.000842280 0.000255369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004455521 RMS 0.001175738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972332 RMS 0.000402881 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04977 0.00731 0.00980 0.01200 0.01542 Eigenvalues --- 0.01618 0.02142 0.02234 0.02336 0.02592 Eigenvalues --- 0.02773 0.02901 0.03116 0.03413 0.03564 Eigenvalues --- 0.03814 0.03895 0.04086 0.04941 0.05150 Eigenvalues --- 0.05266 0.05460 0.06099 0.06639 0.06817 Eigenvalues --- 0.07058 0.07195 0.07548 0.08834 0.09080 Eigenvalues --- 0.10009 0.10944 0.11375 0.14289 0.15654 Eigenvalues --- 0.15757 0.17048 0.19751 0.25000 0.25004 Eigenvalues --- 0.25226 0.26277 0.29301 0.29446 0.30166 Eigenvalues --- 0.30874 0.30893 0.31286 0.32533 0.33155 Eigenvalues --- 0.33332 0.33377 0.33454 0.33576 0.33605 Eigenvalues --- 0.35588 0.38080 0.42848 0.44153 0.44993 Eigenvalues --- 0.51366 0.95538 0.95554 Eigenvectors required to have negative eigenvalues: R7 R14 D72 D85 D22 1 0.54401 0.45656 0.15698 -0.15165 0.14729 D1 D83 D94 D7 D4 1 -0.14091 0.14086 -0.13971 -0.13745 -0.13518 RFO step: Lambda0=1.277818038D-04 Lambda=-2.63357585D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704459 RMS(Int)= 0.00007203 Iteration 2 RMS(Cart)= 0.00006124 RMS(Int)= 0.00004040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82263 -0.00181 0.00000 -0.00420 -0.00420 2.81843 R2 2.87991 -0.00119 0.00000 -0.00134 -0.00133 2.87858 R3 2.12087 0.00000 0.00000 -0.00018 -0.00019 2.12069 R4 2.12932 -0.00036 0.00000 -0.00090 -0.00090 2.12843 R5 2.63141 -0.00130 0.00000 0.00362 0.00364 2.63504 R6 2.08499 -0.00051 0.00000 -0.00139 -0.00139 2.08361 R7 4.05385 0.00197 0.00000 0.00838 0.00839 4.06224 R8 2.64957 -0.00194 0.00000 -0.00745 -0.00743 2.64214 R9 2.07950 -0.00008 0.00000 0.00030 0.00030 2.07980 R10 2.62435 -0.00017 0.00000 0.00686 0.00687 2.63122 R11 2.08050 -0.00020 0.00000 0.00011 0.00011 2.08061 R12 2.81799 -0.00123 0.00000 -0.00203 -0.00211 2.81588 R13 2.08295 -0.00009 0.00000 -0.00004 -0.00004 2.08290 R14 4.14729 0.00105 0.00000 -0.04674 -0.04680 4.10048 R15 2.12957 -0.00025 0.00000 -0.00058 -0.00058 2.12899 R16 2.12178 -0.00008 0.00000 0.00004 0.00002 2.12180 R17 4.22021 0.00002 0.00000 0.01495 0.01497 4.23518 R18 4.16983 0.00016 0.00000 0.01250 0.01256 4.18239 R19 2.81817 -0.00023 0.00000 -0.00301 -0.00304 2.81514 R20 2.66024 0.00022 0.00000 0.00015 0.00012 2.66036 R21 2.30534 0.00100 0.00000 0.00106 0.00106 2.30640 R22 2.65727 -0.00078 0.00000 0.00406 0.00404 2.66130 R23 2.06608 0.00003 0.00000 -0.00072 -0.00071 2.06537 R24 2.81025 -0.00011 0.00000 -0.00020 -0.00017 2.81008 R25 2.06299 0.00012 0.00000 0.00075 0.00079 2.06378 R26 2.66517 -0.00013 0.00000 -0.00143 -0.00142 2.66374 R27 2.30557 0.00083 0.00000 0.00086 0.00086 2.30643 A1 1.98307 0.00007 0.00000 -0.00006 -0.00007 1.98299 A2 1.92432 0.00014 0.00000 -0.00019 -0.00019 1.92413 A3 1.87231 -0.00017 0.00000 0.00050 0.00050 1.87280 A4 1.92271 -0.00016 0.00000 -0.00243 -0.00242 1.92029 A5 1.90051 0.00004 0.00000 0.00222 0.00223 1.90274 A6 1.85572 0.00009 0.00000 0.00011 0.00011 1.85583 A7 2.08981 0.00005 0.00000 -0.00001 -0.00005 2.08976 A8 2.02216 0.00017 0.00000 0.00347 0.00345 2.02561 A9 1.66460 -0.00013 0.00000 -0.00271 -0.00272 1.66188 A10 2.09131 0.00003 0.00000 0.00145 0.00142 2.09274 A11 1.69484 0.00000 0.00000 -0.00277 -0.00275 1.69208 A12 1.72701 -0.00046 0.00000 -0.00618 -0.00618 1.72083 A13 2.06182 0.00046 0.00000 0.00015 0.00015 2.06197 A14 2.11320 -0.00063 0.00000 -0.00451 -0.00452 2.10868 A15 2.09474 0.00018 0.00000 0.00538 0.00538 2.10012 A16 2.06605 -0.00017 0.00000 -0.00192 -0.00193 2.06413 A17 2.09322 0.00040 0.00000 0.00597 0.00597 2.09919 A18 2.11125 -0.00023 0.00000 -0.00376 -0.00375 2.10750 A19 2.09839 -0.00027 0.00000 -0.00468 -0.00476 2.09363 A20 2.09693 0.00014 0.00000 -0.00182 -0.00181 2.09512 A21 1.67344 0.00025 0.00000 0.01122 0.01127 1.68471 A22 2.02692 0.00022 0.00000 0.00248 0.00248 2.02940 A23 1.64566 -0.00006 0.00000 0.00722 0.00722 1.65288 A24 1.71973 -0.00044 0.00000 -0.00789 -0.00791 1.71183 A25 1.98213 0.00010 0.00000 -0.00099 -0.00098 1.98116 A26 1.90028 -0.00006 0.00000 0.00290 0.00290 1.90318 A27 1.92660 -0.00019 0.00000 -0.00375 -0.00373 1.92287 A28 1.87321 -0.00004 0.00000 0.00015 0.00014 1.87335 A29 1.92334 0.00006 0.00000 0.00085 0.00080 1.92415 A30 1.85282 0.00013 0.00000 0.00116 0.00118 1.85400 A31 1.73212 0.00050 0.00000 0.00411 0.00410 1.73622 A32 1.73204 0.00062 0.00000 0.00046 0.00042 1.73246 A33 1.90191 0.00006 0.00000 0.00180 0.00174 1.90365 A34 2.35062 0.00004 0.00000 0.00007 0.00006 2.35068 A35 2.03064 -0.00010 0.00000 -0.00180 -0.00181 2.02882 A36 1.76312 -0.00011 0.00000 0.00225 0.00227 1.76538 A37 1.88198 -0.00028 0.00000 -0.00339 -0.00343 1.87854 A38 1.54120 0.00008 0.00000 0.00840 0.00842 1.54963 A39 1.86565 0.00010 0.00000 -0.00006 -0.00005 1.86561 A40 2.10536 -0.00020 0.00000 -0.00391 -0.00393 2.10143 A41 2.19430 0.00024 0.00000 -0.00018 -0.00019 2.19411 A42 1.87400 -0.00026 0.00000 0.00376 0.00377 1.87777 A43 1.75817 -0.00020 0.00000 0.00044 0.00042 1.75859 A44 1.50247 0.00041 0.00000 0.02186 0.02195 1.52442 A45 1.87148 0.00006 0.00000 -0.00235 -0.00237 1.86911 A46 2.20385 0.00012 0.00000 -0.00661 -0.00687 2.19698 A47 2.11651 -0.00019 0.00000 -0.00372 -0.00390 2.11261 A48 1.90051 0.00012 0.00000 0.00234 0.00230 1.90281 A49 2.35613 -0.00020 0.00000 -0.00148 -0.00160 2.35452 A50 2.02650 0.00008 0.00000 -0.00062 -0.00075 2.02575 A51 1.88512 -0.00034 0.00000 -0.00150 -0.00152 1.88360 A52 1.83561 -0.00046 0.00000 -0.01252 -0.01250 1.82311 A53 1.87844 -0.00078 0.00000 -0.01773 -0.01776 1.86068 D1 0.56914 -0.00034 0.00000 -0.00230 -0.00230 0.56684 D2 -2.99167 0.00029 0.00000 0.01026 0.01027 -2.98140 D3 -1.19982 -0.00027 0.00000 0.00258 0.00257 -1.19725 D4 2.73722 -0.00040 0.00000 -0.00569 -0.00570 2.73152 D5 -0.82359 0.00023 0.00000 0.00686 0.00687 -0.81672 D6 0.96827 -0.00033 0.00000 -0.00081 -0.00083 0.96744 D7 -1.53230 -0.00031 0.00000 -0.00539 -0.00539 -1.53769 D8 1.19008 0.00031 0.00000 0.00717 0.00718 1.19725 D9 2.98193 -0.00024 0.00000 -0.00051 -0.00052 2.98141 D10 -0.01118 0.00014 0.00000 0.00999 0.01000 -0.00118 D11 -2.09701 0.00016 0.00000 0.00842 0.00843 -2.08858 D12 2.15883 0.00014 0.00000 0.00745 0.00742 2.16626 D13 -2.18014 0.00003 0.00000 0.01217 0.01219 -2.16795 D14 2.01721 0.00005 0.00000 0.01060 0.01062 2.02783 D15 -0.01013 0.00003 0.00000 0.00963 0.00962 -0.00051 D16 2.07427 -0.00001 0.00000 0.01212 0.01213 2.08640 D17 -0.01157 0.00001 0.00000 0.01055 0.01056 -0.00100 D18 -2.03891 -0.00001 0.00000 0.00959 0.00956 -2.02935 D19 -0.58321 -0.00013 0.00000 -0.00169 -0.00170 -0.58492 D20 1.61925 -0.00006 0.00000 -0.00367 -0.00369 1.61556 D21 -2.60729 -0.00005 0.00000 -0.00224 -0.00225 -2.60955 D22 -0.59554 0.00030 0.00000 0.00037 0.00038 -0.59516 D23 2.72136 0.00022 0.00000 -0.00686 -0.00684 2.71452 D24 2.98192 -0.00038 0.00000 -0.01315 -0.01314 2.96878 D25 0.01563 -0.00047 0.00000 -0.02038 -0.02036 -0.00473 D26 1.15618 0.00016 0.00000 -0.00449 -0.00448 1.15170 D27 -1.81011 0.00007 0.00000 -0.01172 -0.01171 -1.82181 D28 3.05741 -0.00001 0.00000 -0.00471 -0.00472 3.05269 D29 1.10370 0.00002 0.00000 -0.00445 -0.00446 1.09924 D30 -1.11573 -0.00021 0.00000 -0.00676 -0.00675 -1.12247 D31 0.94700 -0.00003 0.00000 -0.00364 -0.00363 0.94337 D32 -1.00671 0.00000 0.00000 -0.00338 -0.00337 -1.01008 D33 3.05705 -0.00023 0.00000 -0.00569 -0.00566 3.05139 D34 -1.17886 0.00005 0.00000 -0.00290 -0.00291 -1.18177 D35 -3.13257 0.00008 0.00000 -0.00265 -0.00265 -3.13522 D36 0.93120 -0.00015 0.00000 -0.00496 -0.00494 0.92626 D37 0.01397 -0.00014 0.00000 -0.00712 -0.00712 0.00685 D38 -2.95902 -0.00013 0.00000 -0.00863 -0.00864 -2.96766 D39 2.98217 -0.00014 0.00000 -0.00098 -0.00095 2.98122 D40 0.00918 -0.00013 0.00000 -0.00250 -0.00248 0.00670 D41 0.57057 -0.00018 0.00000 0.01510 0.01508 0.58565 D42 -2.95307 0.00012 0.00000 0.00354 0.00356 -2.94951 D43 -1.14781 -0.00021 0.00000 0.00074 0.00076 -1.14704 D44 -2.74144 -0.00013 0.00000 0.01761 0.01759 -2.72385 D45 0.01811 0.00017 0.00000 0.00605 0.00607 0.02418 D46 1.82337 -0.00016 0.00000 0.00325 0.00327 1.82664 D47 -0.54624 0.00017 0.00000 -0.01651 -0.01649 -0.56273 D48 1.55495 0.00013 0.00000 -0.01338 -0.01335 1.54159 D49 -2.71802 0.00030 0.00000 -0.01149 -0.01146 -2.72948 D50 2.96266 -0.00011 0.00000 -0.00456 -0.00455 2.95811 D51 -1.21934 -0.00015 0.00000 -0.00144 -0.00142 -1.22075 D52 0.79089 0.00002 0.00000 0.00046 0.00047 0.79136 D53 1.18791 0.00038 0.00000 0.00017 0.00018 1.18809 D54 -2.99409 0.00034 0.00000 0.00329 0.00332 -2.99077 D55 -0.98387 0.00050 0.00000 0.00519 0.00521 -0.97866 D56 1.00370 -0.00025 0.00000 -0.00544 -0.00544 0.99825 D57 -0.95169 -0.00015 0.00000 -0.00429 -0.00426 -0.95595 D58 -3.06528 -0.00002 0.00000 -0.00445 -0.00441 -3.06970 D59 -1.10842 0.00000 0.00000 -0.00355 -0.00362 -1.11204 D60 -3.06380 0.00010 0.00000 -0.00240 -0.00244 -3.06624 D61 1.10579 0.00023 0.00000 -0.00256 -0.00259 1.10320 D62 3.12833 -0.00014 0.00000 -0.00632 -0.00634 3.12199 D63 1.17295 -0.00004 0.00000 -0.00517 -0.00516 1.16779 D64 -0.94065 0.00009 0.00000 -0.00533 -0.00531 -0.94596 D65 -1.59116 -0.00017 0.00000 -0.00389 -0.00380 -1.59496 D66 0.61222 -0.00013 0.00000 -0.00727 -0.00718 0.60504 D67 2.63528 -0.00007 0.00000 -0.00603 -0.00597 2.62932 D68 -0.35068 -0.00033 0.00000 -0.00018 -0.00017 -0.35085 D69 0.35123 0.00026 0.00000 -0.01211 -0.01211 0.33912 D70 -1.95456 0.00003 0.00000 -0.01056 -0.01052 -1.96508 D71 0.01160 -0.00029 0.00000 -0.01337 -0.01338 -0.00178 D72 2.67748 0.00006 0.00000 -0.02096 -0.02093 2.65655 D73 1.18071 0.00048 0.00000 0.00523 0.00525 1.18595 D74 -3.13632 0.00016 0.00000 0.00241 0.00239 -3.13393 D75 -0.47044 0.00050 0.00000 -0.00518 -0.00516 -0.47559 D76 -0.01373 0.00047 0.00000 0.01641 0.01641 0.00268 D77 3.13289 0.00012 0.00000 0.00388 0.00390 3.13679 D78 0.00162 0.00011 0.00000 0.00504 0.00508 0.00670 D79 1.87854 -0.00021 0.00000 0.00614 0.00613 1.88467 D80 -1.71048 -0.00028 0.00000 -0.02376 -0.02369 -1.73417 D81 -1.88175 0.00030 0.00000 0.00395 0.00398 -1.87777 D82 -0.00483 -0.00001 0.00000 0.00504 0.00504 0.00020 D83 2.68933 -0.00008 0.00000 -0.02486 -0.02479 2.66454 D84 1.76668 0.00010 0.00000 0.01333 0.01335 1.78003 D85 -2.63959 -0.00021 0.00000 0.01443 0.01441 -2.62518 D86 0.05457 -0.00029 0.00000 -0.01547 -0.01542 0.03916 D87 0.67813 -0.00029 0.00000 -0.00079 -0.00077 0.67736 D88 2.45508 -0.00039 0.00000 0.00651 0.00652 2.46159 D89 -1.25668 -0.00006 0.00000 -0.00286 -0.00281 -1.25949 D90 1.95390 -0.00005 0.00000 0.00837 0.00838 1.96228 D91 -1.17599 -0.00070 0.00000 -0.02035 -0.02035 -1.19633 D92 -0.00341 0.00030 0.00000 0.00484 0.00485 0.00144 D93 -3.13330 -0.00036 0.00000 -0.02388 -0.02388 3.12601 D94 -2.72465 0.00028 0.00000 0.03384 0.03388 -2.69077 D95 0.42865 -0.00038 0.00000 0.00513 0.00515 0.43380 D96 -0.67873 0.00024 0.00000 0.00681 0.00672 -0.67200 D97 1.21884 0.00024 0.00000 0.02678 0.02662 1.24546 D98 -2.42735 0.00023 0.00000 -0.00678 -0.00682 -2.43417 D99 0.01071 -0.00048 0.00000 -0.01326 -0.01326 -0.00256 D100 -3.14010 0.00003 0.00000 0.00934 0.00938 -3.13073 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.037261 0.001800 NO RMS Displacement 0.007053 0.001200 NO Predicted change in Energy=-6.873119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387839 0.810570 0.498903 2 6 0 -1.268690 1.379221 -0.306431 3 6 0 -0.825013 0.707509 -1.444991 4 6 0 -0.856995 -0.690279 -1.440451 5 6 0 -1.337385 -1.335151 -0.303749 6 6 0 -2.425778 -0.712233 0.501092 7 1 0 -1.106489 2.465634 -0.210932 8 1 0 -2.342949 1.195356 1.552136 9 1 0 -3.348704 1.201039 0.059750 10 1 0 -0.367681 -1.259310 -2.246057 11 1 0 -1.209866 -2.424234 -0.191792 12 1 0 -3.405493 -1.056179 0.063918 13 1 0 -2.399581 -1.098688 1.554972 14 1 0 -0.316175 1.249120 -2.256793 15 6 0 1.503754 1.102427 0.255319 16 6 0 0.286139 0.704749 1.015904 17 6 0 0.253741 -0.703116 1.029382 18 6 0 1.448038 -1.174964 0.279532 19 8 0 2.179228 -0.057024 -0.170494 20 1 0 -0.120579 1.359709 1.790594 21 1 0 -0.211335 -1.325301 1.797030 22 8 0 1.912895 -2.268100 -0.000836 23 8 0 2.014266 2.167751 -0.051382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491449 0.000000 3 C 2.496351 1.394405 0.000000 4 C 2.890869 2.395480 1.398161 0.000000 5 C 2.520282 2.715242 2.395291 1.392381 0.000000 6 C 1.523277 2.522920 2.892292 2.496228 1.490099 7 H 2.210195 1.102598 2.166365 3.396138 3.808923 8 H 1.122219 2.154556 3.394834 3.836568 3.295289 9 H 1.126314 2.119504 2.979402 3.469337 3.257268 10 H 3.987511 3.396441 2.172380 1.101011 2.172243 11 H 3.511216 3.805637 3.395060 2.165703 1.102224 12 H 2.170158 3.261021 3.470775 2.981920 2.118980 13 H 2.181900 3.299056 3.839452 3.393955 2.153839 14 H 3.475338 2.174425 1.100582 2.172595 3.396426 15 C 3.910116 2.842292 2.910356 3.415050 3.785024 16 C 2.725554 2.149646 2.700124 3.047382 2.922072 17 C 3.090404 2.904879 3.045668 2.708132 2.169882 18 C 4.324860 3.774629 3.418252 2.916580 2.850343 19 O 4.696691 3.737569 3.351763 3.351486 3.744053 20 H 2.666550 2.390827 3.374997 3.896718 3.623418 21 H 3.314249 3.585664 3.875515 3.361757 2.383560 22 O 5.312651 4.849621 4.293713 3.497757 3.395066 23 O 4.639319 3.385946 3.483670 4.282755 4.854644 6 7 8 9 10 6 C 0.000000 7 H 3.513736 0.000000 8 H 2.179552 2.500170 0.000000 9 H 2.169604 2.588436 1.799665 0.000000 10 H 3.475901 4.308455 4.934910 4.500729 0.000000 11 H 2.211216 4.890999 4.174517 4.216693 2.507256 12 H 1.126615 4.214752 2.900552 2.257936 3.821721 13 H 1.122808 4.182691 2.294744 2.902631 4.313032 14 H 3.987890 2.507998 4.314933 3.816401 2.508981 15 C 4.335276 2.981458 4.060479 4.857398 3.916242 16 C 3.102799 2.558370 2.727699 3.791123 3.863339 17 C 2.731116 3.664639 3.258874 4.188508 3.379944 18 C 3.907641 4.474385 4.648604 5.357465 3.111679 19 O 4.699618 4.142629 4.998599 5.673955 3.498599 20 H 3.357038 2.490220 2.241161 3.666305 4.818181 21 H 2.638004 4.382282 3.310205 4.386755 4.046647 22 O 4.636458 5.618635 5.702583 6.302620 3.355548 23 O 5.321046 3.138997 4.743642 5.450535 4.715401 11 12 13 14 15 11 H 0.000000 12 H 2.599565 0.000000 13 H 2.494730 1.799141 0.000000 14 H 4.307719 4.499332 4.937848 0.000000 15 C 4.472246 5.366276 4.665836 3.105538 0.000000 16 C 3.672478 4.199439 3.279645 3.371894 1.489705 17 C 2.568202 3.800890 2.733650 3.864580 2.328452 18 C 2.974437 4.859770 4.054225 3.927031 2.278201 19 O 4.134018 5.678237 5.002779 3.505095 1.407803 20 H 4.408472 4.428158 3.360519 4.053619 2.249826 21 H 2.481961 3.644002 2.213226 4.803344 3.348471 22 O 3.132488 5.455107 4.731334 4.735919 3.404918 23 O 5.612582 6.307203 5.721193 3.337465 1.220493 16 17 18 19 20 16 C 0.000000 17 C 1.408301 0.000000 18 C 2.329286 1.487032 0.000000 19 O 2.360429 2.358949 1.409593 0.000000 20 H 1.092949 2.230427 3.341921 3.337980 0.000000 21 H 2.231308 1.092104 2.253646 3.345813 2.686551 22 O 3.538068 2.502663 1.220510 2.233512 4.528271 23 O 2.503177 3.536859 3.406444 2.234060 2.933150 21 22 23 21 H 0.000000 22 O 2.938289 0.000000 23 O 4.535563 4.437297 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 -2.400633 -0.761388 -0.532812 2 6 0 -1.304568 -1.360325 0.282256 3 6 0 -0.863269 -0.708574 1.433274 4 6 0 -0.866845 0.689556 1.441874 5 6 0 -1.318184 1.354788 0.304998 6 6 0 -2.407663 0.761825 -0.520729 7 1 0 -1.163107 -2.448872 0.178444 8 1 0 -2.348885 -1.137057 -1.589017 9 1 0 -3.375240 -1.136296 -0.110712 10 1 0 -0.377367 1.240860 2.259614 11 1 0 -1.167068 2.442051 0.205388 12 1 0 -3.386199 1.121549 -0.093732 13 1 0 -2.358960 1.157589 -1.570346 14 1 0 -0.376872 -1.268088 2.246689 15 6 0 1.480473 -1.134867 -0.238646 16 6 0 0.281883 -0.705272 -1.011984 17 6 0 0.278220 0.703024 -1.012230 18 6 0 1.471275 1.143314 -0.241497 19 8 0 2.173314 0.006493 0.207648 20 1 0 -0.127197 -1.344462 -1.798513 21 1 0 -0.163410 1.341782 -1.780112 22 8 0 1.954243 2.224045 0.055835 23 8 0 1.964964 -2.213230 0.064676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594921 0.8515821 0.6469639 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 468.1725919087 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002123 0.000439 0.002949 Ang= -0.42 deg. 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) = -0.514193245517E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160587 -0.000172183 -0.000102194 2 6 -0.000302268 -0.000362022 -0.000538849 3 6 -0.000065948 -0.001384591 0.000399976 4 6 0.000433312 0.001563575 -0.000724010 5 6 0.000708486 0.000116913 0.000465616 6 6 -0.000571791 0.000132223 -0.000205377 7 1 0.000475272 -0.000198369 0.000235536 8 1 0.000383576 -0.000103661 0.000015420 9 1 -0.000045357 -0.000069339 0.000031755 10 1 -0.000171177 0.000128406 0.000187559 11 1 -0.000000549 -0.000062060 -0.000065582 12 1 0.000054019 0.000136744 0.000032105 13 1 0.000310509 0.000414463 -0.000234067 14 1 0.000016187 0.000011524 0.000189713 15 6 -0.000025720 0.000913512 -0.000156393 16 6 -0.000280375 0.000769262 0.000349962 17 6 -0.002036176 -0.000748149 -0.000262782 18 6 0.000922235 -0.000577309 0.000138945 19 8 -0.000353887 -0.000272264 -0.000548281 20 1 -0.000208382 0.000562816 0.000021541 21 1 0.000964508 -0.000709781 0.000837774 22 8 -0.000202558 -0.000322258 -0.000108782 23 8 0.000156671 0.000232547 0.000040414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036176 RMS 0.000521391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329366 RMS 0.000232553 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05091 0.00517 0.01016 0.01205 0.01336 Eigenvalues --- 0.01547 0.02127 0.02242 0.02362 0.02601 Eigenvalues --- 0.02761 0.02917 0.03119 0.03434 0.03566 Eigenvalues --- 0.03836 0.03923 0.04100 0.04938 0.05152 Eigenvalues --- 0.05294 0.05499 0.06096 0.06643 0.06849 Eigenvalues --- 0.07129 0.07200 0.07534 0.08770 0.09082 Eigenvalues --- 0.09930 0.10913 0.11332 0.14276 0.15671 Eigenvalues --- 0.15760 0.17062 0.19762 0.24998 0.25007 Eigenvalues --- 0.25236 0.26259 0.29324 0.29445 0.30168 Eigenvalues --- 0.30874 0.30893 0.31283 0.32553 0.33184 Eigenvalues --- 0.33340 0.33403 0.33455 0.33577 0.33608 Eigenvalues --- 0.35519 0.38115 0.42845 0.44146 0.44948 Eigenvalues --- 0.51332 0.95537 0.95553 Eigenvectors required to have negative eigenvalues: R7 R14 D72 D85 D83 1 0.52401 0.48141 0.15242 -0.15224 0.15105 D94 D22 D1 D41 D84 1 -0.14744 0.13895 -0.13117 -0.12905 -0.12811 RFO step: Lambda0=7.377861786D-06 Lambda=-1.71578873D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986907 RMS(Int)= 0.00008070 Iteration 2 RMS(Cart)= 0.00007601 RMS(Int)= 0.00004621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81843 -0.00016 0.00000 -0.00339 -0.00336 2.81507 R2 2.87858 -0.00037 0.00000 -0.00389 -0.00391 2.87467 R3 2.12069 0.00006 0.00000 0.00064 0.00068 2.12137 R4 2.12843 0.00000 0.00000 -0.00044 -0.00044 2.12798 R5 2.63504 -0.00027 0.00000 -0.00456 -0.00453 2.63051 R6 2.08361 -0.00011 0.00000 -0.00155 -0.00155 2.08206 R7 4.06224 -0.00050 0.00000 0.03603 0.03596 4.09821 R8 2.64214 -0.00133 0.00000 -0.00867 -0.00863 2.63351 R9 2.07980 -0.00013 0.00000 -0.00102 -0.00102 2.07878 R10 2.63122 0.00049 0.00000 0.00090 0.00090 2.63212 R11 2.08061 -0.00028 0.00000 -0.00180 -0.00180 2.07881 R12 2.81588 0.00010 0.00000 -0.00102 -0.00110 2.81478 R13 2.08290 0.00005 0.00000 -0.00006 -0.00006 2.08284 R14 4.10048 -0.00049 0.00000 -0.02744 -0.02744 4.07305 R15 2.12899 -0.00010 0.00000 -0.00115 -0.00115 2.12785 R16 2.12180 -0.00009 0.00000 -0.00021 -0.00024 2.12155 R17 4.23518 -0.00018 0.00000 0.00462 0.00465 4.23983 R18 4.18239 0.00018 0.00000 0.01684 0.01686 4.19925 R19 2.81514 0.00038 0.00000 0.00050 0.00050 2.81563 R20 2.66036 0.00075 0.00000 0.00354 0.00353 2.66389 R21 2.30640 0.00026 0.00000 0.00101 0.00101 2.30741 R22 2.66130 0.00107 0.00000 0.00342 0.00342 2.66472 R23 2.06537 0.00027 0.00000 0.00010 0.00009 2.06546 R24 2.81008 0.00054 0.00000 0.00462 0.00463 2.81471 R25 2.06378 0.00037 0.00000 0.00218 0.00221 2.06599 R26 2.66374 0.00035 0.00000 0.00067 0.00066 2.66441 R27 2.30643 0.00024 0.00000 0.00087 0.00087 2.30730 A1 1.98299 -0.00012 0.00000 0.00000 -0.00002 1.98297 A2 1.92413 -0.00006 0.00000 -0.00104 -0.00103 1.92310 A3 1.87280 0.00014 0.00000 0.00325 0.00326 1.87606 A4 1.92029 0.00014 0.00000 -0.00274 -0.00275 1.91754 A5 1.90274 -0.00009 0.00000 0.00006 0.00006 1.90281 A6 1.85583 0.00000 0.00000 0.00069 0.00071 1.85654 A7 2.08976 0.00004 0.00000 0.00513 0.00501 2.09477 A8 2.02561 0.00009 0.00000 0.00514 0.00498 2.03060 A9 1.66188 0.00009 0.00000 -0.00631 -0.00632 1.65556 A10 2.09274 -0.00005 0.00000 0.00214 0.00190 2.09463 A11 1.69208 -0.00001 0.00000 -0.01006 -0.01004 1.68205 A12 1.72083 -0.00028 0.00000 -0.01384 -0.01380 1.70703 A13 2.06197 0.00036 0.00000 0.00198 0.00200 2.06397 A14 2.10868 -0.00027 0.00000 -0.00317 -0.00319 2.10549 A15 2.10012 -0.00009 0.00000 0.00201 0.00199 2.10212 A16 2.06413 -0.00009 0.00000 -0.00054 -0.00055 2.06358 A17 2.09919 0.00008 0.00000 0.00281 0.00281 2.10199 A18 2.10750 0.00002 0.00000 -0.00153 -0.00152 2.10598 A19 2.09363 -0.00017 0.00000 -0.00247 -0.00252 2.09111 A20 2.09512 0.00007 0.00000 -0.00250 -0.00246 2.09266 A21 1.68471 0.00009 0.00000 0.00818 0.00823 1.69294 A22 2.02940 0.00009 0.00000 0.00228 0.00227 2.03167 A23 1.65288 0.00003 0.00000 0.00539 0.00536 1.65824 A24 1.71183 -0.00011 0.00000 -0.00669 -0.00670 1.70513 A25 1.98116 0.00004 0.00000 -0.00056 -0.00056 1.98060 A26 1.90318 -0.00018 0.00000 0.00111 0.00113 1.90431 A27 1.92287 0.00003 0.00000 -0.00507 -0.00504 1.91783 A28 1.87335 0.00014 0.00000 0.00200 0.00200 1.87535 A29 1.92415 -0.00014 0.00000 -0.00033 -0.00039 1.92376 A30 1.85400 0.00011 0.00000 0.00335 0.00336 1.85736 A31 1.73622 0.00013 0.00000 0.00984 0.00980 1.74601 A32 1.73246 0.00036 0.00000 0.00546 0.00542 1.73788 A33 1.90365 -0.00030 0.00000 -0.00199 -0.00200 1.90165 A34 2.35068 0.00013 0.00000 0.00115 0.00115 2.35183 A35 2.02882 0.00017 0.00000 0.00086 0.00086 2.02969 A36 1.76538 -0.00024 0.00000 -0.00667 -0.00664 1.75875 A37 1.87854 -0.00011 0.00000 -0.00554 -0.00557 1.87297 A38 1.54963 0.00014 0.00000 -0.00446 -0.00446 1.54517 A39 1.86561 0.00004 0.00000 0.00193 0.00187 1.86748 A40 2.10143 -0.00006 0.00000 -0.00179 -0.00187 2.09956 A41 2.19411 0.00011 0.00000 0.00830 0.00830 2.20241 A42 1.87777 -0.00024 0.00000 0.00219 0.00214 1.87991 A43 1.75859 -0.00026 0.00000 -0.00682 -0.00679 1.75180 A44 1.52442 0.00045 0.00000 0.02183 0.02186 1.54628 A45 1.86911 0.00008 0.00000 -0.00111 -0.00114 1.86797 A46 2.19698 0.00013 0.00000 -0.00057 -0.00077 2.19622 A47 2.11261 -0.00022 0.00000 -0.00800 -0.00801 2.10460 A48 1.90281 -0.00029 0.00000 -0.00115 -0.00125 1.90156 A49 2.35452 -0.00014 0.00000 -0.00199 -0.00209 2.35243 A50 2.02575 0.00043 0.00000 0.00350 0.00340 2.02915 A51 1.88360 0.00048 0.00000 0.00237 0.00234 1.88594 A52 1.82311 -0.00025 0.00000 -0.00870 -0.00879 1.81432 A53 1.86068 -0.00065 0.00000 -0.01895 -0.01895 1.84173 D1 0.56684 -0.00012 0.00000 -0.01835 -0.01839 0.54844 D2 -2.98140 0.00008 0.00000 0.01406 0.01410 -2.96730 D3 -1.19725 -0.00018 0.00000 -0.00385 -0.00384 -1.20109 D4 2.73152 -0.00007 0.00000 -0.02276 -0.02283 2.70869 D5 -0.81672 0.00013 0.00000 0.00965 0.00967 -0.80705 D6 0.96744 -0.00013 0.00000 -0.00826 -0.00828 0.95916 D7 -1.53769 -0.00003 0.00000 -0.02067 -0.02072 -1.55841 D8 1.19725 0.00017 0.00000 0.01174 0.01178 1.20903 D9 2.98141 -0.00008 0.00000 -0.00617 -0.00617 2.97524 D10 -0.00118 0.00005 0.00000 0.01760 0.01761 0.01643 D11 -2.08858 -0.00003 0.00000 0.01465 0.01466 -2.07393 D12 2.16626 -0.00007 0.00000 0.01283 0.01281 2.17906 D13 -2.16795 0.00011 0.00000 0.02109 0.02112 -2.14683 D14 2.02783 0.00003 0.00000 0.01814 0.01816 2.04599 D15 -0.00051 -0.00001 0.00000 0.01631 0.01631 0.01580 D16 2.08640 0.00008 0.00000 0.02176 0.02178 2.10818 D17 -0.00100 0.00000 0.00000 0.01881 0.01882 0.01782 D18 -2.02935 -0.00004 0.00000 0.01699 0.01697 -2.01238 D19 -0.58492 0.00019 0.00000 0.00592 0.00595 -0.57897 D20 1.61556 0.00009 0.00000 0.00321 0.00320 1.61876 D21 -2.60955 0.00006 0.00000 0.00223 0.00224 -2.60731 D22 -0.59516 0.00005 0.00000 0.01255 0.01258 -0.58257 D23 2.71452 0.00004 0.00000 0.00686 0.00691 2.72143 D24 2.96878 -0.00019 0.00000 -0.02185 -0.02186 2.94692 D25 -0.00473 -0.00020 0.00000 -0.02755 -0.02754 -0.03227 D26 1.15170 0.00016 0.00000 0.00024 0.00020 1.15190 D27 -1.82181 0.00015 0.00000 -0.00545 -0.00548 -1.82729 D28 3.05269 -0.00003 0.00000 -0.01113 -0.01113 3.04156 D29 1.09924 0.00006 0.00000 -0.00856 -0.00856 1.09068 D30 -1.12247 -0.00009 0.00000 -0.01455 -0.01457 -1.13704 D31 0.94337 -0.00009 0.00000 -0.01334 -0.01332 0.93005 D32 -1.01008 0.00001 0.00000 -0.01076 -0.01074 -1.02083 D33 3.05139 -0.00015 0.00000 -0.01675 -0.01675 3.03464 D34 -1.18177 0.00002 0.00000 -0.00973 -0.00974 -1.19151 D35 -3.13522 0.00012 0.00000 -0.00715 -0.00717 3.14080 D36 0.92626 -0.00003 0.00000 -0.01314 -0.01317 0.91308 D37 0.00685 -0.00007 0.00000 -0.00719 -0.00717 -0.00032 D38 -2.96766 -0.00009 0.00000 -0.01199 -0.01199 -2.97965 D39 2.98122 -0.00008 0.00000 -0.00205 -0.00202 2.97919 D40 0.00670 -0.00010 0.00000 -0.00685 -0.00684 -0.00014 D41 0.58565 -0.00005 0.00000 0.00643 0.00642 0.59207 D42 -2.94951 -0.00004 0.00000 -0.00083 -0.00084 -2.95035 D43 -1.14704 -0.00010 0.00000 -0.00430 -0.00429 -1.15133 D44 -2.72385 -0.00002 0.00000 0.01169 0.01168 -2.71217 D45 0.02418 -0.00001 0.00000 0.00443 0.00443 0.02860 D46 1.82664 -0.00007 0.00000 0.00096 0.00097 1.82762 D47 -0.56273 0.00009 0.00000 -0.01190 -0.01192 -0.57465 D48 1.54159 -0.00002 0.00000 -0.00947 -0.00947 1.53212 D49 -2.72948 0.00011 0.00000 -0.00455 -0.00457 -2.73405 D50 2.95811 0.00008 0.00000 -0.00391 -0.00392 2.95419 D51 -1.22075 -0.00002 0.00000 -0.00148 -0.00147 -1.22223 D52 0.79136 0.00011 0.00000 0.00344 0.00343 0.79479 D53 1.18809 0.00017 0.00000 0.00043 0.00044 1.18853 D54 -2.99077 0.00007 0.00000 0.00286 0.00289 -2.98789 D55 -0.97866 0.00020 0.00000 0.00778 0.00779 -0.97087 D56 0.99825 -0.00021 0.00000 -0.01047 -0.01053 0.98772 D57 -0.95595 -0.00011 0.00000 -0.00712 -0.00715 -0.96309 D58 -3.06970 0.00005 0.00000 -0.00279 -0.00279 -3.07249 D59 -1.11204 -0.00006 0.00000 -0.01029 -0.01037 -1.12241 D60 -3.06624 0.00004 0.00000 -0.00693 -0.00699 -3.07323 D61 1.10320 0.00020 0.00000 -0.00260 -0.00263 1.10056 D62 3.12199 -0.00014 0.00000 -0.01260 -0.01264 3.10934 D63 1.16779 -0.00004 0.00000 -0.00925 -0.00926 1.15853 D64 -0.94596 0.00012 0.00000 -0.00492 -0.00491 -0.95087 D65 -1.59496 -0.00019 0.00000 -0.00130 -0.00123 -1.59619 D66 0.60504 -0.00021 0.00000 -0.00593 -0.00585 0.59918 D67 2.62932 -0.00005 0.00000 -0.00188 -0.00183 2.62749 D68 -0.35085 -0.00007 0.00000 -0.02285 -0.02284 -0.37370 D69 0.33912 -0.00002 0.00000 -0.01127 -0.01120 0.32792 D70 -1.96508 0.00026 0.00000 0.00481 0.00483 -1.96025 D71 -0.00178 0.00005 0.00000 -0.00336 -0.00337 -0.00515 D72 2.65655 0.00025 0.00000 0.01460 0.01458 2.67114 D73 1.18595 0.00013 0.00000 0.00199 0.00201 1.18796 D74 -3.13393 -0.00007 0.00000 -0.00618 -0.00619 -3.14012 D75 -0.47559 0.00012 0.00000 0.01178 0.01176 -0.46384 D76 0.00268 -0.00012 0.00000 -0.00911 -0.00913 -0.00644 D77 3.13679 -0.00002 0.00000 -0.00687 -0.00688 3.12990 D78 0.00670 0.00010 0.00000 0.01197 0.01198 0.01868 D79 1.88467 -0.00026 0.00000 0.00470 0.00471 1.88939 D80 -1.73417 -0.00036 0.00000 -0.01815 -0.01815 -1.75232 D81 -1.87777 0.00040 0.00000 0.02102 0.02102 -1.85676 D82 0.00020 0.00003 0.00000 0.01376 0.01375 0.01395 D83 2.66454 -0.00006 0.00000 -0.00910 -0.00911 2.65543 D84 1.78003 0.00025 0.00000 0.00558 0.00550 1.78553 D85 -2.62518 -0.00011 0.00000 -0.00169 -0.00177 -2.62695 D86 0.03916 -0.00021 0.00000 -0.02454 -0.02463 0.01453 D87 0.67736 0.00003 0.00000 0.00981 0.00967 0.68703 D88 2.46159 -0.00017 0.00000 -0.00081 -0.00089 2.46071 D89 -1.25949 0.00003 0.00000 0.01807 0.01803 -1.24145 D90 1.96228 -0.00046 0.00000 -0.02065 -0.02066 1.94162 D91 -1.19633 -0.00014 0.00000 0.00800 0.00797 -1.18836 D92 0.00144 -0.00011 0.00000 -0.01989 -0.01986 -0.01842 D93 3.12601 0.00021 0.00000 0.00877 0.00877 3.13479 D94 -2.69077 -0.00013 0.00000 -0.00069 -0.00070 -2.69147 D95 0.43380 0.00018 0.00000 0.02796 0.02794 0.46174 D96 -0.67200 0.00000 0.00000 0.00799 0.00785 -0.66415 D97 1.24546 0.00007 0.00000 0.02703 0.02693 1.27239 D98 -2.43417 0.00005 0.00000 0.00332 0.00328 -2.43088 D99 -0.00256 0.00014 0.00000 0.01771 0.01772 0.01516 D100 -3.13073 -0.00010 0.00000 -0.00484 -0.00490 -3.13562 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.039601 0.001800 NO RMS Displacement 0.009873 0.001200 NO Predicted change in Energy=-8.409884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391634 0.807955 0.497750 2 6 0 -1.281566 1.383362 -0.312047 3 6 0 -0.824416 0.712827 -1.443011 4 6 0 -0.846382 -0.680583 -1.437791 5 6 0 -1.324330 -1.327804 -0.300813 6 6 0 -2.423598 -0.712915 0.494286 7 1 0 -1.110004 2.466583 -0.206605 8 1 0 -2.337328 1.185989 1.553367 9 1 0 -3.358563 1.196370 0.070855 10 1 0 -0.356884 -1.248641 -2.242671 11 1 0 -1.188911 -2.416046 -0.190279 12 1 0 -3.397648 -1.060124 0.048676 13 1 0 -2.401997 -1.097690 1.548747 14 1 0 -0.317279 1.259238 -2.251924 15 6 0 1.499905 1.096579 0.246367 16 6 0 0.288828 0.705295 1.021088 17 6 0 0.246806 -0.704106 1.036394 18 6 0 1.441956 -1.184234 0.288298 19 8 0 2.165563 -0.069580 -0.182747 20 1 0 -0.113773 1.371313 1.788534 21 1 0 -0.207366 -1.322473 1.815238 22 8 0 1.895263 -2.281828 0.004445 23 8 0 2.010865 2.159017 -0.071533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489669 0.000000 3 C 2.496353 1.392007 0.000000 4 C 2.889614 2.390932 1.393593 0.000000 5 C 2.517600 2.711527 2.391382 1.392856 0.000000 6 C 1.521210 2.519680 2.888468 2.494309 1.489518 7 H 2.211275 1.101779 2.164698 3.389685 3.801602 8 H 1.122580 2.152524 3.389848 3.828060 3.283794 9 H 1.126081 2.120259 2.991238 3.479945 3.263081 10 H 3.984935 3.392608 2.169193 1.100059 2.170952 11 H 3.509147 3.802489 3.389992 2.164589 1.102192 12 H 2.168744 3.252468 3.462659 2.977010 2.119538 13 H 2.176278 3.297505 3.836320 3.393129 2.152949 14 H 3.473804 2.169880 1.100042 2.169255 3.393195 15 C 3.910317 2.851430 2.898919 3.391130 3.762093 16 C 2.733001 2.168677 2.703914 3.042276 2.912592 17 C 3.088338 2.917488 3.050027 2.705033 2.155363 18 C 4.325402 3.790849 3.425305 2.910248 2.831961 19 O 4.690543 3.743055 3.337724 3.319680 3.711660 20 H 2.678086 2.403399 3.373648 3.893093 3.621609 21 H 3.323480 3.605661 3.890936 3.376768 2.392762 22 O 5.307316 4.860662 4.296481 3.487213 3.371813 23 O 4.640200 3.391105 3.465723 4.253687 4.830530 6 7 8 9 10 6 C 0.000000 7 H 3.510838 0.000000 8 H 2.175990 2.498749 0.000000 9 H 2.167677 2.597391 1.800242 0.000000 10 H 3.471202 4.302981 4.925393 4.510051 0.000000 11 H 2.212180 4.883294 4.163391 4.221982 2.503481 12 H 1.126008 4.211430 2.904031 2.256941 3.812093 13 H 1.122678 4.177863 2.284599 2.891694 4.310467 14 H 3.983420 2.503882 4.308852 3.827358 2.508209 15 C 4.327773 2.982234 4.054702 4.862662 3.891406 16 C 3.105816 2.562439 2.722330 3.800994 3.858359 17 C 2.724889 3.665958 3.243065 4.188408 3.378347 18 C 3.899627 4.481729 4.636955 5.362793 3.105766 19 O 4.683232 4.142708 4.986640 5.672999 3.463555 20 H 3.369626 2.484487 2.243623 3.675553 4.813926 21 H 2.651068 4.388570 3.301165 4.395166 4.061334 22 O 4.621039 5.623485 5.686805 6.301188 3.345023 23 O 5.313437 3.138896 4.742771 5.456897 4.683184 11 12 13 14 15 11 H 0.000000 12 H 2.602719 0.000000 13 H 2.496768 1.800818 0.000000 14 H 4.303236 4.490086 4.934193 0.000000 15 C 4.445102 5.355042 4.662172 3.093554 0.000000 16 C 3.659767 4.201475 3.281724 3.374437 1.489968 17 C 2.548872 3.792674 2.726457 3.871169 2.331710 18 C 2.944123 4.847122 4.046257 3.939313 2.281935 19 O 4.093710 5.655444 4.991762 3.494532 1.409669 20 H 4.406326 4.441039 3.374824 4.047132 2.248937 21 H 2.486248 3.656155 2.222150 4.818622 3.350812 22 O 3.093228 5.432258 4.717361 4.746124 3.410055 23 O 5.584252 6.295183 5.718811 3.314206 1.221030 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.331739 1.489481 0.000000 19 O 2.360463 2.360203 1.409945 0.000000 20 H 1.092996 2.236761 3.346913 3.340284 0.000000 21 H 2.233545 1.093274 2.251871 3.345516 2.695543 22 O 3.540777 2.504303 1.220972 2.236548 4.534826 23 O 2.504504 3.540746 3.410346 2.236726 2.931624 21 22 23 21 H 0.000000 22 O 2.936049 0.000000 23 O 4.538857 4.443000 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 -2.409059 -0.736051 -0.534641 2 6 0 -1.325776 -1.357662 0.277277 3 6 0 -0.863074 -0.720815 1.425327 4 6 0 -0.844864 0.672520 1.445029 5 6 0 -1.290355 1.353378 0.314534 6 6 0 -2.397278 0.784806 -0.504069 7 1 0 -1.184212 -2.443361 0.154255 8 1 0 -2.353036 -1.096728 -1.596225 9 1 0 -3.391803 -1.103777 -0.125924 10 1 0 -0.348880 1.211791 2.265587 11 1 0 -1.122359 2.439025 0.225233 12 1 0 -3.366190 1.152154 -0.063434 13 1 0 -2.352002 1.187425 -1.551091 14 1 0 -0.381584 -1.295952 2.229987 15 6 0 1.469276 -1.141781 -0.244002 16 6 0 0.279313 -0.701880 -1.025335 17 6 0 0.278059 0.708197 -1.015657 18 6 0 1.477501 1.140138 -0.245384 19 8 0 2.163042 -0.003200 0.213696 20 1 0 -0.133082 -1.342237 -1.809244 21 1 0 -0.148781 1.353179 -1.788350 22 8 0 1.958782 2.218926 0.063418 23 8 0 1.945609 -2.224054 0.060479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580787 0.8552102 0.6489891 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 468.4099425513 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003283 -0.000745 0.003353 Ang= -0.54 deg. 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) = -0.514205915953E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661708 0.001098435 0.000444707 2 6 0.001229314 0.000672838 0.002194532 3 6 0.000019745 0.002676584 -0.001426198 4 6 -0.000075323 -0.002832267 -0.001334349 5 6 0.000919670 -0.001321577 0.001104894 6 6 -0.000562485 -0.000848471 0.000572899 7 1 -0.000222632 0.000423462 -0.000081822 8 1 0.000224425 0.000235117 -0.000060406 9 1 -0.000071541 0.000192206 -0.000096907 10 1 0.000468809 -0.000230009 -0.000283766 11 1 -0.000332774 -0.000299864 -0.000058604 12 1 -0.000143546 -0.000105471 -0.000035727 13 1 0.000053100 -0.000161752 -0.000150032 14 1 0.000460660 0.000210413 -0.000370637 15 6 -0.000302091 -0.000501488 -0.000070747 16 6 -0.000040180 -0.000400769 -0.000774868 17 6 0.000389171 0.000993756 0.000905001 18 6 -0.001085538 0.000662483 -0.002331662 19 8 -0.000082307 -0.000113298 0.000709867 20 1 -0.000360485 -0.000166630 -0.000229513 21 1 0.000438864 -0.000084507 0.000109425 22 8 0.000045772 0.001201965 0.000891263 23 8 -0.000308920 -0.001301155 0.000372651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832267 RMS 0.000846772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003089925 RMS 0.000452449 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05050 0.00202 0.01058 0.01215 0.01300 Eigenvalues --- 0.01585 0.02136 0.02290 0.02354 0.02600 Eigenvalues --- 0.02802 0.03047 0.03197 0.03470 0.03527 Eigenvalues --- 0.03823 0.03952 0.04057 0.04946 0.05155 Eigenvalues --- 0.05272 0.05421 0.06110 0.06651 0.06820 Eigenvalues --- 0.07101 0.07120 0.07545 0.08713 0.09109 Eigenvalues --- 0.09948 0.10926 0.11330 0.14260 0.15690 Eigenvalues --- 0.15775 0.17065 0.19762 0.24998 0.25009 Eigenvalues --- 0.25325 0.26271 0.29345 0.29412 0.30211 Eigenvalues --- 0.30874 0.30893 0.31291 0.32576 0.33176 Eigenvalues --- 0.33349 0.33434 0.33455 0.33577 0.33615 Eigenvalues --- 0.35877 0.38444 0.42849 0.44161 0.44939 Eigenvalues --- 0.51291 0.95543 0.95585 Eigenvectors required to have negative eigenvalues: R14 R7 D83 D94 D85 1 0.50793 0.48226 0.16437 -0.16032 -0.15289 D72 D47 D41 D80 D84 1 0.14801 0.13930 -0.13743 0.13383 -0.13375 RFO step: Lambda0=1.453912543D-05 Lambda=-1.62073416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00545811 RMS(Int)= 0.00003612 Iteration 2 RMS(Cart)= 0.00003153 RMS(Int)= 0.00002017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81507 0.00084 0.00000 0.00283 0.00284 2.81790 R2 2.87467 0.00183 0.00000 0.00712 0.00712 2.88179 R3 2.12137 -0.00013 0.00000 0.00036 0.00038 2.12174 R4 2.12798 0.00016 0.00000 0.00072 0.00072 2.12871 R5 2.63051 0.00175 0.00000 0.00220 0.00221 2.63272 R6 2.08206 0.00037 0.00000 0.00118 0.00118 2.08324 R7 4.09821 -0.00055 0.00000 0.01859 0.01857 4.11678 R8 2.63351 0.00309 0.00000 0.01262 0.01263 2.64614 R9 2.07878 0.00059 0.00000 0.00208 0.00208 2.08086 R10 2.63212 0.00144 0.00000 0.00246 0.00246 2.63458 R11 2.07881 0.00054 0.00000 0.00175 0.00175 2.08056 R12 2.81478 0.00110 0.00000 0.00294 0.00292 2.81770 R13 2.08284 0.00025 0.00000 0.00091 0.00091 2.08375 R14 4.07305 -0.00001 0.00000 0.00166 0.00167 4.07471 R15 2.12785 0.00017 0.00000 0.00053 0.00053 2.12838 R16 2.12155 -0.00010 0.00000 -0.00010 -0.00011 2.12145 R17 4.23983 -0.00036 0.00000 -0.00988 -0.00987 4.22996 R18 4.19925 0.00001 0.00000 0.01381 0.01382 4.21307 R19 2.81563 -0.00093 0.00000 -0.00319 -0.00321 2.81242 R20 2.66389 -0.00091 0.00000 -0.00262 -0.00263 2.66126 R21 2.30741 -0.00136 0.00000 -0.00176 -0.00176 2.30565 R22 2.66472 -0.00074 0.00000 -0.00482 -0.00482 2.65990 R23 2.06546 -0.00010 0.00000 -0.00108 -0.00109 2.06438 R24 2.81471 -0.00068 0.00000 -0.00070 -0.00068 2.81403 R25 2.06599 0.00000 0.00000 0.00007 0.00007 2.06606 R26 2.66441 -0.00115 0.00000 -0.00382 -0.00381 2.66060 R27 2.30730 -0.00127 0.00000 -0.00167 -0.00167 2.30564 A1 1.98297 0.00001 0.00000 0.00097 0.00095 1.98392 A2 1.92310 -0.00007 0.00000 -0.00195 -0.00195 1.92115 A3 1.87606 -0.00005 0.00000 0.00117 0.00117 1.87723 A4 1.91754 -0.00009 0.00000 -0.00090 -0.00089 1.91665 A5 1.90281 0.00025 0.00000 0.00200 0.00200 1.90480 A6 1.85654 -0.00004 0.00000 -0.00134 -0.00134 1.85520 A7 2.09477 0.00018 0.00000 0.00262 0.00259 2.09736 A8 2.03060 -0.00001 0.00000 0.00031 0.00027 2.03087 A9 1.65556 -0.00017 0.00000 -0.00437 -0.00438 1.65118 A10 2.09463 -0.00021 0.00000 0.00226 0.00222 2.09686 A11 1.68205 -0.00004 0.00000 -0.00570 -0.00569 1.67636 A12 1.70703 0.00034 0.00000 -0.00367 -0.00367 1.70336 A13 2.06397 -0.00030 0.00000 0.00015 0.00016 2.06412 A14 2.10549 0.00021 0.00000 0.00048 0.00048 2.10597 A15 2.10212 0.00005 0.00000 -0.00078 -0.00079 2.10133 A16 2.06358 -0.00039 0.00000 -0.00041 -0.00042 2.06316 A17 2.10199 0.00013 0.00000 -0.00023 -0.00023 2.10176 A18 2.10598 0.00022 0.00000 0.00040 0.00040 2.10638 A19 2.09111 0.00017 0.00000 -0.00063 -0.00063 2.09048 A20 2.09266 -0.00022 0.00000 -0.00027 -0.00027 2.09239 A21 1.69294 -0.00004 0.00000 0.00033 0.00034 1.69328 A22 2.03167 0.00003 0.00000 -0.00009 -0.00010 2.03157 A23 1.65824 -0.00037 0.00000 0.00006 0.00006 1.65830 A24 1.70513 0.00045 0.00000 0.00217 0.00217 1.70730 A25 1.98060 0.00015 0.00000 0.00080 0.00079 1.98139 A26 1.90431 0.00019 0.00000 0.00170 0.00170 1.90601 A27 1.91783 -0.00020 0.00000 0.00036 0.00038 1.91821 A28 1.87535 -0.00012 0.00000 -0.00057 -0.00056 1.87479 A29 1.92376 -0.00005 0.00000 -0.00304 -0.00306 1.92070 A30 1.85736 0.00003 0.00000 0.00080 0.00080 1.85816 A31 1.74601 -0.00018 0.00000 0.00546 0.00544 1.75145 A32 1.73788 -0.00008 0.00000 0.00131 0.00129 1.73917 A33 1.90165 0.00046 0.00000 0.00218 0.00216 1.90381 A34 2.35183 0.00005 0.00000 0.00023 0.00023 2.35206 A35 2.02969 -0.00051 0.00000 -0.00245 -0.00245 2.02724 A36 1.75875 -0.00013 0.00000 -0.00178 -0.00178 1.75697 A37 1.87297 0.00054 0.00000 -0.00006 -0.00005 1.87292 A38 1.54517 -0.00017 0.00000 -0.00839 -0.00839 1.53678 A39 1.86748 -0.00024 0.00000 0.00006 0.00005 1.86753 A40 2.09956 0.00020 0.00000 -0.00015 -0.00018 2.09938 A41 2.20241 -0.00007 0.00000 0.00549 0.00547 2.20788 A42 1.87991 0.00046 0.00000 0.00329 0.00326 1.88316 A43 1.75180 -0.00045 0.00000 -0.01046 -0.01046 1.74134 A44 1.54628 -0.00001 0.00000 0.00656 0.00656 1.55284 A45 1.86797 -0.00017 0.00000 -0.00151 -0.00149 1.86648 A46 2.19622 -0.00002 0.00000 0.00147 0.00142 2.19764 A47 2.10460 0.00019 0.00000 -0.00028 -0.00026 2.10434 A48 1.90156 0.00037 0.00000 0.00243 0.00236 1.90392 A49 2.35243 -0.00003 0.00000 -0.00095 -0.00108 2.35135 A50 2.02915 -0.00034 0.00000 -0.00122 -0.00135 2.02779 A51 1.88594 -0.00042 0.00000 -0.00300 -0.00298 1.88296 A52 1.81432 0.00024 0.00000 0.00056 0.00049 1.81481 A53 1.84173 0.00001 0.00000 -0.00516 -0.00518 1.83655 D1 0.54844 0.00031 0.00000 -0.01237 -0.01238 0.53606 D2 -2.96730 0.00014 0.00000 0.00282 0.00282 -2.96448 D3 -1.20109 0.00043 0.00000 -0.00356 -0.00356 -1.20465 D4 2.70869 0.00014 0.00000 -0.01434 -0.01435 2.69434 D5 -0.80705 -0.00004 0.00000 0.00085 0.00085 -0.80620 D6 0.95916 0.00025 0.00000 -0.00553 -0.00553 0.95363 D7 -1.55841 0.00003 0.00000 -0.01630 -0.01631 -1.57472 D8 1.20903 -0.00015 0.00000 -0.00111 -0.00111 1.20792 D9 2.97524 0.00014 0.00000 -0.00749 -0.00749 2.96775 D10 0.01643 -0.00007 0.00000 0.01106 0.01107 0.02750 D11 -2.07393 -0.00016 0.00000 0.01008 0.01008 -2.06385 D12 2.17906 -0.00019 0.00000 0.00793 0.00792 2.18699 D13 -2.14683 0.00009 0.00000 0.01360 0.01361 -2.13322 D14 2.04599 0.00001 0.00000 0.01262 0.01263 2.05862 D15 0.01580 -0.00003 0.00000 0.01047 0.01047 0.02627 D16 2.10818 0.00004 0.00000 0.01457 0.01458 2.12275 D17 0.01782 -0.00004 0.00000 0.01359 0.01359 0.03141 D18 -2.01238 -0.00008 0.00000 0.01145 0.01143 -2.00094 D19 -0.57897 -0.00009 0.00000 0.00552 0.00551 -0.57346 D20 1.61876 -0.00020 0.00000 0.00473 0.00471 1.62347 D21 -2.60731 0.00003 0.00000 0.00587 0.00586 -2.60145 D22 -0.58257 -0.00019 0.00000 0.00789 0.00791 -0.57467 D23 2.72143 0.00007 0.00000 0.00899 0.00900 2.73043 D24 2.94692 -0.00005 0.00000 -0.00744 -0.00745 2.93946 D25 -0.03227 0.00021 0.00000 -0.00635 -0.00636 -0.03862 D26 1.15190 -0.00038 0.00000 -0.00013 -0.00015 1.15175 D27 -1.82729 -0.00011 0.00000 0.00096 0.00095 -1.82634 D28 3.04156 -0.00023 0.00000 -0.00629 -0.00629 3.03527 D29 1.09068 -0.00009 0.00000 -0.00560 -0.00559 1.08508 D30 -1.13704 -0.00006 0.00000 -0.00832 -0.00831 -1.14534 D31 0.93005 -0.00037 0.00000 -0.00722 -0.00723 0.92283 D32 -1.02083 -0.00023 0.00000 -0.00653 -0.00653 -1.02736 D33 3.03464 -0.00021 0.00000 -0.00925 -0.00925 3.02540 D34 -1.19151 -0.00022 0.00000 -0.00745 -0.00746 -1.19897 D35 3.14080 -0.00008 0.00000 -0.00677 -0.00677 3.13403 D36 0.91308 -0.00005 0.00000 -0.00948 -0.00948 0.90360 D37 -0.00032 0.00000 0.00000 -0.00183 -0.00182 -0.00214 D38 -2.97965 0.00027 0.00000 -0.00020 -0.00019 -2.97985 D39 2.97919 -0.00025 0.00000 -0.00280 -0.00280 2.97640 D40 -0.00014 0.00003 0.00000 -0.00117 -0.00117 -0.00131 D41 0.59207 0.00010 0.00000 0.00049 0.00049 0.59255 D42 -2.95035 0.00006 0.00000 -0.00234 -0.00234 -2.95269 D43 -1.15133 0.00052 0.00000 0.00036 0.00036 -1.15097 D44 -2.71217 -0.00019 0.00000 -0.00121 -0.00121 -2.71338 D45 0.02860 -0.00022 0.00000 -0.00404 -0.00404 0.02456 D46 1.82762 0.00023 0.00000 -0.00134 -0.00134 1.82628 D47 -0.57465 -0.00024 0.00000 -0.00597 -0.00597 -0.58062 D48 1.53212 0.00002 0.00000 -0.00373 -0.00373 1.52839 D49 -2.73405 -0.00004 0.00000 -0.00469 -0.00470 -2.73875 D50 2.95419 -0.00014 0.00000 -0.00320 -0.00320 2.95099 D51 -1.22223 0.00011 0.00000 -0.00096 -0.00096 -1.22318 D52 0.79479 0.00005 0.00000 -0.00192 -0.00193 0.79286 D53 1.18853 -0.00047 0.00000 -0.00567 -0.00567 1.18286 D54 -2.98789 -0.00022 0.00000 -0.00343 -0.00343 -2.99131 D55 -0.97087 -0.00028 0.00000 -0.00439 -0.00440 -0.97527 D56 0.98772 0.00022 0.00000 -0.00506 -0.00507 0.98265 D57 -0.96309 0.00045 0.00000 -0.00010 -0.00012 -0.96321 D58 -3.07249 0.00029 0.00000 -0.00027 -0.00028 -3.07277 D59 -1.12241 0.00013 0.00000 -0.00449 -0.00450 -1.12691 D60 -3.07323 0.00035 0.00000 0.00047 0.00045 -3.07278 D61 1.10056 0.00020 0.00000 0.00030 0.00030 1.10086 D62 3.10934 0.00009 0.00000 -0.00477 -0.00477 3.10457 D63 1.15853 0.00032 0.00000 0.00019 0.00018 1.15870 D64 -0.95087 0.00016 0.00000 0.00001 0.00002 -0.95085 D65 -1.59619 0.00019 0.00000 0.00726 0.00727 -1.58892 D66 0.59918 0.00020 0.00000 0.00638 0.00638 0.60557 D67 2.62749 0.00005 0.00000 0.00460 0.00460 2.63209 D68 -0.37370 0.00000 0.00000 -0.01785 -0.01787 -0.39157 D69 0.32792 0.00001 0.00000 -0.01097 -0.01095 0.31696 D70 -1.96025 -0.00029 0.00000 -0.00307 -0.00307 -1.96333 D71 -0.00515 0.00017 0.00000 -0.00384 -0.00384 -0.00899 D72 2.67114 -0.00006 0.00000 0.00796 0.00795 2.67909 D73 1.18796 -0.00017 0.00000 0.00452 0.00452 1.19248 D74 -3.14012 0.00029 0.00000 0.00375 0.00376 -3.13636 D75 -0.46384 0.00007 0.00000 0.01555 0.01555 -0.44829 D76 -0.00644 0.00003 0.00000 0.00879 0.00878 0.00234 D77 3.12990 -0.00007 0.00000 0.00278 0.00278 3.13268 D78 0.01868 0.00008 0.00000 0.00668 0.00669 0.02536 D79 1.88939 -0.00031 0.00000 -0.00442 -0.00442 1.88497 D80 -1.75232 -0.00026 0.00000 -0.00532 -0.00531 -1.75763 D81 -1.85676 0.00011 0.00000 0.00868 0.00869 -1.84806 D82 0.01395 -0.00029 0.00000 -0.00242 -0.00241 0.01154 D83 2.65543 -0.00024 0.00000 -0.00331 -0.00330 2.65213 D84 1.78553 0.00026 0.00000 -0.00193 -0.00195 1.78357 D85 -2.62695 -0.00013 0.00000 -0.01303 -0.01306 -2.64001 D86 0.01453 -0.00009 0.00000 -0.01393 -0.01395 0.00058 D87 0.68703 0.00028 0.00000 0.00946 0.00943 0.69646 D88 2.46071 0.00004 0.00000 0.00242 0.00240 2.46310 D89 -1.24145 -0.00025 0.00000 0.01466 0.01467 -1.22678 D90 1.94162 0.00057 0.00000 0.00673 0.00674 1.94836 D91 -1.18836 -0.00016 0.00000 -0.02328 -0.02327 -1.21163 D92 -0.01842 0.00030 0.00000 0.00787 0.00787 -0.01055 D93 3.13479 -0.00042 0.00000 -0.02214 -0.02214 3.11264 D94 -2.69147 0.00033 0.00000 0.00808 0.00810 -2.68338 D95 0.46174 -0.00040 0.00000 -0.02193 -0.02192 0.43982 D96 -0.66415 -0.00033 0.00000 0.00537 0.00535 -0.65880 D97 1.27239 0.00024 0.00000 0.01489 0.01486 1.28724 D98 -2.43088 0.00019 0.00000 0.01367 0.01365 -2.41724 D99 0.01516 -0.00020 0.00000 -0.01029 -0.01028 0.00489 D100 -3.13562 0.00038 0.00000 0.01346 0.01349 -3.12214 Item Value Threshold Converged? Maximum Force 0.003090 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.025449 0.001800 NO RMS Displacement 0.005462 0.001200 NO Predicted change in Energy=-7.438183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393507 0.808378 0.500268 2 6 0 -1.287703 1.388836 -0.314507 3 6 0 -0.824099 0.718400 -1.444341 4 6 0 -0.842473 -0.681744 -1.438714 5 6 0 -1.321531 -1.329980 -0.301187 6 6 0 -2.425512 -0.716236 0.491161 7 1 0 -1.114263 2.471827 -0.203409 8 1 0 -2.330126 1.181449 1.557355 9 1 0 -3.364104 1.200617 0.084322 10 1 0 -0.348059 -1.249017 -2.242408 11 1 0 -1.185386 -2.418641 -0.190872 12 1 0 -3.397469 -1.063744 0.040531 13 1 0 -2.405879 -1.105244 1.544045 14 1 0 -0.313806 1.265684 -2.252174 15 6 0 1.498589 1.091544 0.241603 16 6 0 0.291377 0.705751 1.021824 17 6 0 0.245283 -0.700938 1.040002 18 6 0 1.433970 -1.183850 0.284156 19 8 0 2.163022 -0.074534 -0.185059 20 1 0 -0.111786 1.379013 1.781800 21 1 0 -0.204152 -1.317820 1.822814 22 8 0 1.892343 -2.282126 0.015264 23 8 0 2.012781 2.150882 -0.077853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491171 0.000000 3 C 2.500528 1.393176 0.000000 4 C 2.895828 2.397785 1.400276 0.000000 5 C 2.522705 2.719060 2.397937 1.394158 0.000000 6 C 1.524977 2.524884 2.892900 2.496321 1.491064 7 H 2.213297 1.102403 2.167628 3.397772 3.808708 8 H 1.122779 2.152562 3.390090 3.828972 3.283096 9 H 1.126464 2.122718 3.003493 3.495933 3.274850 10 H 3.992368 3.399707 2.175835 1.100985 2.173141 11 H 3.514382 3.810858 3.397461 2.165990 1.102673 12 H 2.173509 3.254584 3.464552 2.976927 2.120654 13 H 2.179811 3.305295 3.841635 3.394178 2.152022 14 H 3.479974 2.172141 1.101142 2.175702 3.399902 15 C 3.910946 2.856758 2.894223 3.383577 3.756525 16 C 2.736997 2.178504 2.706735 3.043847 2.914795 17 C 3.087484 2.924363 3.054515 2.706958 2.156244 18 C 4.320330 3.792706 3.421276 2.898722 2.820774 19 O 4.691605 3.750428 3.337278 3.312606 3.705636 20 H 2.678469 2.403618 3.369240 3.892600 3.625046 21 H 3.326127 3.614998 3.899337 3.383728 2.400013 22 O 5.306124 4.867999 4.302635 3.486331 3.366855 23 O 4.642404 3.395573 3.459361 4.245962 4.825341 6 7 8 9 10 6 C 0.000000 7 H 3.516467 0.000000 8 H 2.178778 2.498737 0.000000 9 H 2.172740 2.600105 1.799807 0.000000 10 H 3.474487 4.311527 4.926860 4.528897 0.000000 11 H 2.213880 4.891001 4.162616 4.233388 2.505581 12 H 1.126291 4.215779 2.912193 2.265030 3.813796 13 H 1.122621 4.185368 2.287986 2.892401 4.311904 14 H 3.989135 2.508576 4.311050 3.842886 2.514953 15 C 4.327692 2.988346 4.049487 4.866459 3.880548 16 C 3.112095 2.568276 2.717602 3.806093 3.858135 17 C 2.726647 3.668906 3.231681 4.190097 3.380335 18 C 3.893214 4.482765 4.624293 5.361635 3.092475 19 O 4.682275 4.150288 4.980148 5.678706 3.452191 20 H 3.377742 2.477954 2.238400 3.672986 4.812132 21 H 2.658880 4.392642 3.291895 4.398883 4.068350 22 O 4.617614 5.629171 5.674825 6.305911 3.344219 23 O 5.314376 3.145978 4.740733 5.462619 4.670993 11 12 13 14 15 11 H 0.000000 12 H 2.604344 0.000000 13 H 2.494905 1.801535 0.000000 14 H 4.310785 4.493519 4.940582 0.000000 15 C 4.439838 5.353231 4.665523 3.087722 0.000000 16 C 3.662415 4.207331 3.290533 3.376216 1.488268 17 C 2.551935 3.794761 2.728769 3.875385 2.328349 18 C 2.934516 4.839069 4.042021 3.935468 2.276709 19 O 4.087384 5.652299 4.992696 3.493397 1.408279 20 H 4.412055 4.449134 3.389826 4.040619 2.246810 21 H 2.495909 3.665837 2.229462 4.826183 3.347326 22 O 3.087644 5.428371 4.711362 4.753454 3.404104 23 O 5.578673 6.294334 5.723414 3.305186 1.220099 16 17 18 19 20 16 C 0.000000 17 C 1.407561 0.000000 18 C 2.328146 1.489123 0.000000 19 O 2.359760 2.360271 1.407928 0.000000 20 H 1.092422 2.236952 3.346725 3.340073 0.000000 21 H 2.232033 1.093311 2.251413 3.343775 2.698726 22 O 3.536052 2.502609 1.220090 2.233127 4.532232 23 O 2.502184 3.536457 3.403896 2.233057 2.927094 21 22 23 21 H 0.000000 22 O 2.931283 0.000000 23 O 4.534228 4.435621 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 -2.411764 -0.730492 -0.539132 2 6 0 -1.333880 -1.362094 0.275016 3 6 0 -0.862981 -0.730418 1.424006 4 6 0 -0.838163 0.669428 1.448285 5 6 0 -1.283811 1.356136 0.319789 6 6 0 -2.396908 0.793848 -0.497596 7 1 0 -1.192596 -2.447352 0.142561 8 1 0 -2.347650 -1.082905 -1.603240 9 1 0 -3.398737 -1.101130 -0.142354 10 1 0 -0.335866 1.203956 2.269348 11 1 0 -1.112936 2.442137 0.234403 12 1 0 -3.362862 1.161742 -0.050254 13 1 0 -2.353099 1.204244 -1.541596 14 1 0 -0.379183 -1.310240 2.225417 15 6 0 1.466506 -1.139719 -0.244074 16 6 0 0.280873 -0.700228 -1.028973 17 6 0 0.278333 0.707282 -1.017404 18 6 0 1.472484 1.136975 -0.238396 19 8 0 2.161540 -0.004109 0.214802 20 1 0 -0.133993 -1.344428 -1.807612 21 1 0 -0.142787 1.354236 -1.791638 22 8 0 1.961313 2.214563 0.059043 23 8 0 1.944094 -2.221025 0.058135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582012 0.8553468 0.6493633 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 468.3990875021 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001153 -0.000259 0.000668 Ang= -0.16 deg. 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) = -0.514339365940E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394863 -0.000776054 -0.000306042 2 6 0.000651453 -0.002042800 -0.000874583 3 6 -0.001227913 -0.001140034 0.001462737 4 6 -0.000917347 0.001444004 0.001304495 5 6 -0.000362818 0.001023271 -0.002233464 6 6 0.000731556 0.001020126 -0.000125887 7 1 -0.000457316 -0.000204267 -0.000385529 8 1 0.000178455 0.000013294 -0.000187765 9 1 0.000377400 -0.000293122 -0.000160895 10 1 0.000145388 0.000474437 0.000378738 11 1 -0.000261677 0.000209423 0.000026276 12 1 0.000181302 0.000319763 0.000064054 13 1 -0.000104709 0.000171123 -0.000151119 14 1 0.000013282 -0.000472748 0.000383101 15 6 -0.000018475 0.000491866 0.000248238 16 6 -0.000200990 -0.000384747 0.000378036 17 6 0.000634289 0.001046438 0.001475125 18 6 0.000119624 -0.000464976 0.000504204 19 8 0.000126125 -0.000089919 -0.000712274 20 1 -0.000590406 -0.000107579 0.000025330 21 1 -0.000077547 -0.000217373 -0.000365246 22 8 0.000184714 -0.001269919 -0.000446198 23 8 0.000480747 0.001249791 -0.000301330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233464 RMS 0.000711670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409410 RMS 0.000436681 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05305 -0.00423 0.01050 0.01257 0.01334 Eigenvalues --- 0.01644 0.02139 0.02344 0.02370 0.02586 Eigenvalues --- 0.02822 0.03122 0.03241 0.03462 0.03543 Eigenvalues --- 0.03812 0.03967 0.04036 0.04939 0.05139 Eigenvalues --- 0.05222 0.05390 0.06090 0.06664 0.06806 Eigenvalues --- 0.07077 0.07119 0.07560 0.08687 0.09123 Eigenvalues --- 0.09958 0.10941 0.11350 0.14249 0.15684 Eigenvalues --- 0.15786 0.17047 0.19807 0.24994 0.25007 Eigenvalues --- 0.25525 0.26301 0.29341 0.29409 0.30222 Eigenvalues --- 0.30875 0.30902 0.31288 0.32603 0.33149 Eigenvalues --- 0.33352 0.33447 0.33461 0.33577 0.33628 Eigenvalues --- 0.36025 0.39832 0.42842 0.44164 0.44982 Eigenvalues --- 0.51909 0.95544 0.95784 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D72 D1 1 0.53755 0.46634 -0.16860 0.16071 -0.14670 D7 D22 D4 D95 D83 1 -0.14255 0.14149 -0.13985 -0.13241 0.12697 RFO step: Lambda0=2.746518432D-05 Lambda=-4.22878495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05362975 RMS(Int)= 0.00272723 Iteration 2 RMS(Cart)= 0.00251624 RMS(Int)= 0.00118126 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00118123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81790 -0.00123 0.00000 0.01334 0.01372 2.83163 R2 2.88179 -0.00197 0.00000 0.01806 0.01789 2.89968 R3 2.12174 -0.00008 0.00000 -0.00029 0.00034 2.12208 R4 2.12871 -0.00037 0.00000 0.00564 0.00564 2.13435 R5 2.63272 -0.00218 0.00000 0.00838 0.00890 2.64162 R6 2.08324 -0.00031 0.00000 0.00419 0.00419 2.08743 R7 4.11678 0.00000 0.00000 -0.04497 -0.04569 4.07109 R8 2.64614 -0.00241 0.00000 0.03263 0.03357 2.67971 R9 2.08086 -0.00051 0.00000 0.00347 0.00347 2.08433 R10 2.63458 -0.00197 0.00000 -0.00474 -0.00436 2.63021 R11 2.08056 -0.00046 0.00000 0.00453 0.00453 2.08509 R12 2.81770 -0.00092 0.00000 0.00877 0.00611 2.82381 R13 2.08375 -0.00024 0.00000 0.00100 0.00100 2.08475 R14 4.07471 0.00057 0.00000 0.12451 0.12396 4.19867 R15 2.12838 -0.00028 0.00000 0.00512 0.00512 2.13350 R16 2.12145 -0.00008 0.00000 0.00634 0.00574 2.12719 R17 4.22996 -0.00020 0.00000 0.04260 0.04382 4.27378 R18 4.21307 0.00020 0.00000 -0.17439 -0.17352 4.03955 R19 2.81242 0.00085 0.00000 -0.00094 -0.00092 2.81150 R20 2.66126 0.00093 0.00000 -0.01124 -0.01118 2.65008 R21 2.30565 0.00137 0.00000 -0.00552 -0.00552 2.30013 R22 2.65990 -0.00025 0.00000 -0.01062 -0.01145 2.64846 R23 2.06438 0.00005 0.00000 0.00227 0.00224 2.06661 R24 2.81403 0.00072 0.00000 -0.01378 -0.01384 2.80019 R25 2.06606 -0.00012 0.00000 -0.00430 -0.00399 2.06207 R26 2.66060 0.00083 0.00000 -0.00228 -0.00225 2.65835 R27 2.30564 0.00131 0.00000 -0.00523 -0.00523 2.30041 A1 1.98392 -0.00009 0.00000 0.00324 0.00098 1.98490 A2 1.92115 0.00006 0.00000 0.00183 0.00143 1.92258 A3 1.87723 0.00000 0.00000 -0.01073 -0.00973 1.86750 A4 1.91665 0.00017 0.00000 0.00447 0.00589 1.92254 A5 1.90480 -0.00022 0.00000 0.00050 0.00075 1.90556 A6 1.85520 0.00007 0.00000 0.00017 0.00021 1.85541 A7 2.09736 -0.00012 0.00000 -0.01209 -0.01275 2.08461 A8 2.03087 -0.00011 0.00000 -0.00137 -0.00164 2.02923 A9 1.65118 0.00025 0.00000 0.01435 0.01316 1.66434 A10 2.09686 0.00013 0.00000 -0.00534 -0.00577 2.09109 A11 1.67636 0.00016 0.00000 0.01346 0.01387 1.69023 A12 1.70336 -0.00014 0.00000 0.02426 0.02465 1.72801 A13 2.06412 0.00035 0.00000 -0.00179 -0.00230 2.06182 A14 2.10597 0.00003 0.00000 0.00273 0.00298 2.10896 A15 2.10133 -0.00038 0.00000 -0.00116 -0.00092 2.10041 A16 2.06316 0.00017 0.00000 0.00738 0.00673 2.06989 A17 2.10176 -0.00032 0.00000 -0.00372 -0.00339 2.09837 A18 2.10638 0.00016 0.00000 -0.00259 -0.00228 2.10410 A19 2.09048 -0.00018 0.00000 0.02306 0.02157 2.11205 A20 2.09239 0.00027 0.00000 0.00699 0.00644 2.09883 A21 1.69328 0.00007 0.00000 -0.04561 -0.04416 1.64912 A22 2.03157 -0.00009 0.00000 0.00018 -0.00118 2.03039 A23 1.65830 0.00007 0.00000 -0.03060 -0.03175 1.62655 A24 1.70730 -0.00015 0.00000 -0.00010 0.00031 1.70760 A25 1.98139 -0.00004 0.00000 0.00633 0.00487 1.98625 A26 1.90601 -0.00024 0.00000 -0.00054 0.00023 1.90624 A27 1.91821 0.00010 0.00000 0.00017 0.00241 1.92062 A28 1.87479 0.00001 0.00000 0.00072 0.00116 1.87595 A29 1.92070 0.00011 0.00000 0.00861 0.00672 1.92742 A30 1.85816 0.00006 0.00000 -0.01695 -0.01713 1.84103 A31 1.75145 0.00015 0.00000 -0.03952 -0.04145 1.71000 A32 1.73917 0.00012 0.00000 0.01180 0.00973 1.74890 A33 1.90381 -0.00037 0.00000 0.00440 0.00417 1.90799 A34 2.35206 0.00004 0.00000 -0.00467 -0.00480 2.34726 A35 2.02724 0.00034 0.00000 -0.00010 -0.00021 2.02702 A36 1.75697 0.00002 0.00000 -0.00272 -0.00198 1.75499 A37 1.87292 -0.00037 0.00000 0.02244 0.02144 1.89436 A38 1.53678 0.00010 0.00000 0.01850 0.01832 1.55509 A39 1.86753 0.00023 0.00000 -0.00606 -0.00606 1.86147 A40 2.09938 -0.00013 0.00000 0.00462 0.00485 2.10423 A41 2.20788 0.00000 0.00000 -0.01785 -0.01851 2.18937 A42 1.88316 -0.00042 0.00000 -0.01225 -0.01363 1.86953 A43 1.74134 -0.00007 0.00000 0.05389 0.05375 1.79509 A44 1.55284 0.00007 0.00000 -0.11442 -0.11296 1.43988 A45 1.86648 0.00032 0.00000 0.00530 0.00547 1.87195 A46 2.19764 0.00014 0.00000 0.01640 0.01004 2.20768 A47 2.10434 -0.00027 0.00000 0.02278 0.02449 2.12883 A48 1.90392 -0.00035 0.00000 0.00074 0.00029 1.90420 A49 2.35135 -0.00005 0.00000 0.00789 0.00773 2.35908 A50 2.02779 0.00040 0.00000 -0.00801 -0.00815 2.01965 A51 1.88296 0.00017 0.00000 -0.00408 -0.00420 1.87877 A52 1.81481 -0.00013 0.00000 0.04095 0.03765 1.85246 A53 1.83655 -0.00018 0.00000 0.07675 0.07191 1.90846 D1 0.53606 -0.00009 0.00000 0.07576 0.07492 0.61099 D2 -2.96448 -0.00036 0.00000 0.01891 0.01882 -2.94566 D3 -1.20465 -0.00041 0.00000 0.05354 0.05330 -1.15135 D4 2.69434 0.00012 0.00000 0.08541 0.08452 2.77886 D5 -0.80620 -0.00015 0.00000 0.02855 0.02842 -0.77779 D6 0.95363 -0.00020 0.00000 0.06318 0.06290 1.01652 D7 -1.57472 0.00024 0.00000 0.08061 0.08014 -1.49458 D8 1.20792 -0.00003 0.00000 0.02375 0.02404 1.23196 D9 2.96775 -0.00008 0.00000 0.05839 0.05852 3.02627 D10 0.02750 -0.00007 0.00000 -0.12037 -0.11995 -0.09245 D11 -2.06385 0.00010 0.00000 -0.12503 -0.12478 -2.18863 D12 2.18699 0.00012 0.00000 -0.10436 -0.10565 2.08134 D13 -2.13322 -0.00023 0.00000 -0.12855 -0.12712 -2.26034 D14 2.05862 -0.00005 0.00000 -0.13321 -0.13196 1.92666 D15 0.02627 -0.00003 0.00000 -0.11255 -0.11282 -0.08655 D16 2.12275 -0.00028 0.00000 -0.13156 -0.13115 1.99160 D17 0.03141 -0.00010 0.00000 -0.13622 -0.13598 -0.10458 D18 -2.00094 -0.00009 0.00000 -0.11556 -0.11685 -2.11779 D19 -0.57346 0.00007 0.00000 -0.06989 -0.06857 -0.64203 D20 1.62347 0.00013 0.00000 -0.06128 -0.06205 1.56142 D21 -2.60145 0.00000 0.00000 -0.05825 -0.05795 -2.65940 D22 -0.57467 -0.00001 0.00000 -0.01488 -0.01422 -0.58888 D23 2.73043 -0.00004 0.00000 -0.01325 -0.01244 2.71799 D24 2.93946 0.00032 0.00000 0.04339 0.04311 2.98258 D25 -0.03862 0.00029 0.00000 0.04502 0.04489 0.00627 D26 1.15175 0.00035 0.00000 0.00771 0.00684 1.15859 D27 -1.82634 0.00032 0.00000 0.00933 0.00862 -1.81772 D28 3.03527 0.00028 0.00000 0.05311 0.05277 3.08804 D29 1.08508 0.00013 0.00000 0.05354 0.05320 1.13828 D30 -1.14534 0.00016 0.00000 0.06130 0.06128 -1.08407 D31 0.92283 0.00033 0.00000 0.06083 0.06102 0.98385 D32 -1.02736 0.00018 0.00000 0.06125 0.06145 -0.96591 D33 3.02540 0.00021 0.00000 0.06902 0.06953 3.09492 D34 -1.19897 0.00019 0.00000 0.05834 0.05816 -1.14081 D35 3.13403 0.00004 0.00000 0.05877 0.05858 -3.09057 D36 0.90360 0.00007 0.00000 0.06653 0.06666 0.97026 D37 -0.00214 0.00004 0.00000 0.00929 0.00947 0.00733 D38 -2.97985 -0.00002 0.00000 0.00217 0.00222 -2.97762 D39 2.97640 0.00011 0.00000 0.00805 0.00808 2.98448 D40 -0.00131 0.00005 0.00000 0.00093 0.00083 -0.00047 D41 0.59255 -0.00016 0.00000 -0.05951 -0.06054 0.53202 D42 -2.95269 -0.00019 0.00000 0.02523 0.02489 -2.92781 D43 -1.15097 -0.00025 0.00000 -0.00131 -0.00044 -1.15141 D44 -2.71338 -0.00015 0.00000 -0.05248 -0.05337 -2.76675 D45 0.02456 -0.00018 0.00000 0.03225 0.03205 0.05661 D46 1.82628 -0.00024 0.00000 0.00572 0.00672 1.83301 D47 -0.58062 0.00026 0.00000 0.11775 0.11794 -0.46268 D48 1.52839 -0.00007 0.00000 0.12153 0.12211 1.65050 D49 -2.73875 0.00007 0.00000 0.10632 0.10593 -2.63281 D50 2.95099 0.00020 0.00000 0.03458 0.03426 2.98525 D51 -1.22318 -0.00012 0.00000 0.03836 0.03843 -1.18476 D52 0.79286 0.00001 0.00000 0.02316 0.02225 0.81511 D53 1.18286 0.00035 0.00000 0.05069 0.05057 1.23343 D54 -2.99131 0.00002 0.00000 0.05446 0.05474 -2.93657 D55 -0.97527 0.00016 0.00000 0.03926 0.03856 -0.93670 D56 0.98265 -0.00023 0.00000 0.06783 0.06670 1.04935 D57 -0.96321 -0.00042 0.00000 0.04349 0.04266 -0.92056 D58 -3.07277 -0.00016 0.00000 0.03761 0.03717 -3.03560 D59 -1.12691 -0.00007 0.00000 0.05826 0.05630 -1.07061 D60 -3.07278 -0.00026 0.00000 0.03392 0.03226 -3.04052 D61 1.10086 0.00001 0.00000 0.02804 0.02676 1.12762 D62 3.10457 0.00003 0.00000 0.06424 0.06355 -3.11507 D63 1.15870 -0.00016 0.00000 0.03989 0.03951 1.19821 D64 -0.95085 0.00010 0.00000 0.03401 0.03401 -0.91683 D65 -1.58892 -0.00010 0.00000 -0.06378 -0.06016 -1.64908 D66 0.60557 0.00000 0.00000 -0.04947 -0.04733 0.55823 D67 2.63209 0.00011 0.00000 -0.05359 -0.05203 2.58005 D68 -0.39157 0.00010 0.00000 0.13000 0.12943 -0.26214 D69 0.31696 0.00008 0.00000 0.15335 0.15670 0.47367 D70 -1.96333 0.00040 0.00000 -0.02085 -0.01999 -1.98332 D71 -0.00899 0.00009 0.00000 0.00065 0.00070 -0.00829 D72 2.67909 0.00030 0.00000 -0.04212 -0.04161 2.63748 D73 1.19248 0.00017 0.00000 0.01481 0.01526 1.20774 D74 -3.13636 -0.00015 0.00000 0.03632 0.03595 -3.10042 D75 -0.44829 0.00007 0.00000 -0.00646 -0.00636 -0.45465 D76 0.00234 -0.00007 0.00000 0.01997 0.02001 0.02234 D77 3.13268 0.00012 0.00000 -0.00829 -0.00805 3.12463 D78 0.02536 0.00002 0.00000 -0.07407 -0.07330 -0.04794 D79 1.88497 -0.00010 0.00000 -0.01601 -0.01589 1.86908 D80 -1.75763 0.00021 0.00000 0.07973 0.08097 -1.67666 D81 -1.84806 0.00005 0.00000 -0.07782 -0.07741 -1.92547 D82 0.01154 -0.00007 0.00000 -0.01976 -0.02000 -0.00846 D83 2.65213 0.00023 0.00000 0.07598 0.07686 2.72899 D84 1.78357 -0.00015 0.00000 -0.03948 -0.04058 1.74299 D85 -2.64001 -0.00027 0.00000 0.01857 0.01683 -2.62318 D86 0.00058 0.00004 0.00000 0.11431 0.11369 0.11427 D87 0.69646 -0.00036 0.00000 -0.06119 -0.06316 0.63330 D88 2.46310 -0.00028 0.00000 -0.05308 -0.05413 2.40898 D89 -1.22678 0.00003 0.00000 -0.09975 -0.09958 -1.32636 D90 1.94836 -0.00035 0.00000 0.04258 0.04233 1.99069 D91 -1.21163 -0.00002 0.00000 0.08762 0.08707 -1.12457 D92 -0.01055 0.00004 0.00000 0.03276 0.03311 0.02256 D93 3.11264 0.00037 0.00000 0.07780 0.07785 -3.09270 D94 -2.68338 -0.00038 0.00000 -0.05497 -0.05376 -2.73714 D95 0.43982 -0.00005 0.00000 -0.00993 -0.00903 0.43079 D96 -0.65880 0.00021 0.00000 -0.08411 -0.08751 -0.74631 D97 1.28724 -0.00024 0.00000 -0.18348 -0.18745 1.09979 D98 -2.41724 0.00028 0.00000 -0.08064 -0.08316 -2.50040 D99 0.00489 0.00002 0.00000 -0.03233 -0.03248 -0.02760 D100 -3.12214 -0.00024 0.00000 -0.06816 -0.06765 3.09339 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.259879 0.001800 NO RMS Displacement 0.053626 0.001200 NO Predicted change in Energy=-1.190331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397053 0.829515 0.477924 2 6 0 -1.254178 1.383373 -0.317296 3 6 0 -0.809959 0.697304 -1.451340 4 6 0 -0.874810 -0.719236 -1.443979 5 6 0 -1.383781 -1.356963 -0.316373 6 6 0 -2.424892 -0.703669 0.533459 7 1 0 -1.078896 2.470447 -0.229387 8 1 0 -2.386890 1.254205 1.517430 9 1 0 -3.347228 1.200582 -0.006980 10 1 0 -0.394812 -1.301469 -2.249001 11 1 0 -1.264100 -2.446638 -0.192546 12 1 0 -3.431853 -1.070217 0.178053 13 1 0 -2.337355 -1.052743 1.600040 14 1 0 -0.279479 1.226630 -2.260643 15 6 0 1.500803 1.115961 0.288708 16 6 0 0.280876 0.684726 1.023087 17 6 0 0.279071 -0.716723 1.010877 18 6 0 1.482860 -1.151322 0.264060 19 8 0 2.209729 -0.016143 -0.138355 20 1 0 -0.145152 1.312591 1.810652 21 1 0 -0.227111 -1.371220 1.722308 22 8 0 1.944661 -2.223705 -0.080340 23 8 0 2.007057 2.193218 0.034262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498432 0.000000 3 C 2.501681 1.397883 0.000000 4 C 2.899925 2.415429 1.418043 0.000000 5 C 2.537383 2.743399 2.416078 1.391849 0.000000 6 C 1.534442 2.539705 2.917218 2.512620 1.494296 7 H 2.220469 1.104618 2.170145 3.419204 3.840519 8 H 1.122959 2.160079 3.407410 3.866626 3.344735 9 H 1.129449 2.123810 2.962634 3.444346 3.239117 10 H 3.998273 3.417363 2.191736 1.103383 2.171679 11 H 3.530764 3.832055 3.416896 2.168306 1.103200 12 H 2.183968 3.317792 3.557159 3.048384 2.126329 13 H 2.192169 3.283918 3.834909 3.393570 2.162058 14 H 3.484475 2.179725 1.102980 2.192659 3.416814 15 C 3.912945 2.833491 2.922783 3.466077 3.847376 16 C 2.736689 2.154327 2.704231 3.064822 2.955289 17 C 3.136324 2.919812 3.041048 2.712521 2.221841 18 C 4.361557 3.775451 3.408377 2.943247 2.932034 19 O 4.724127 3.740230 3.369192 3.422481 3.839636 20 H 2.660937 2.400648 3.385430 3.905553 3.631110 21 H 3.331722 3.578077 3.832825 3.296964 2.343994 22 O 5.337068 4.826980 4.242625 3.474530 3.447533 23 O 4.631706 3.378623 3.518572 4.355771 4.921840 6 7 8 9 10 6 C 0.000000 7 H 3.531098 0.000000 8 H 2.191555 2.498292 0.000000 9 H 2.183792 2.609090 1.802484 0.000000 10 H 3.495808 4.332916 4.968485 4.472547 0.000000 11 H 2.216408 4.920710 4.228583 4.204292 2.509200 12 H 1.128999 4.270681 2.879030 2.279896 3.894571 13 H 1.125661 4.164540 2.308958 2.946155 4.318618 14 H 4.016946 2.512399 4.326173 3.806673 2.530755 15 C 4.333826 2.959376 4.079587 4.857777 3.984633 16 C 3.080351 2.570305 2.772301 3.806610 3.886912 17 C 2.745818 3.679726 3.353878 4.226362 3.379772 18 C 3.942524 4.463551 4.725723 5.379095 3.140648 19 O 4.733259 4.123891 5.048199 5.690119 3.590338 20 H 3.300567 2.524731 2.261588 3.683697 4.834917 21 H 2.586354 4.392386 3.405800 4.397696 3.975460 22 O 4.666932 5.585622 5.780230 6.303587 3.320655 23 O 5.318207 3.109578 4.731628 5.445677 4.816130 11 12 13 14 15 11 H 0.000000 12 H 2.594423 0.000000 13 H 2.511610 1.794513 0.000000 14 H 4.328903 4.600022 4.933079 0.000000 15 C 4.535241 5.396547 4.599384 3.111405 0.000000 16 C 3.697318 4.192644 3.194810 3.374987 1.487783 17 C 2.611936 3.819621 2.702907 3.845964 2.317949 18 C 3.071176 4.916134 4.048284 3.890323 2.267488 19 O 4.240015 5.747924 4.977201 3.499250 1.402362 20 H 4.404163 4.375564 3.231860 4.074417 2.250365 21 H 2.428689 3.570111 2.137640 4.755572 3.350667 22 O 3.218452 5.504925 4.746630 4.648154 3.389185 23 O 5.681564 6.344480 5.644629 3.380699 1.217176 16 17 18 19 20 16 C 0.000000 17 C 1.401504 0.000000 18 C 2.322060 1.481796 0.000000 19 O 2.358101 2.353505 1.406736 0.000000 20 H 1.093605 2.222098 3.333652 3.333111 0.000000 21 H 2.230219 1.091201 2.258062 3.352087 2.686516 22 O 3.527706 2.497187 1.217324 2.224175 4.522009 23 O 2.496602 3.522424 3.393160 2.225343 2.926271 21 22 23 21 H 0.000000 22 O 2.948366 0.000000 23 O 4.532795 4.418850 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 -2.400314 -0.828801 -0.492012 2 6 0 -1.274407 -1.367399 0.337171 3 6 0 -0.847608 -0.655278 1.461805 4 6 0 -0.906007 0.760896 1.418347 5 6 0 -1.391766 1.372574 0.266336 6 6 0 -2.420321 0.702640 -0.585827 7 1 0 -1.102416 -2.457008 0.279277 8 1 0 -2.373346 -1.279108 -1.520377 9 1 0 -3.360702 -1.183950 -0.015377 10 1 0 -0.437979 1.360933 2.217322 11 1 0 -1.265024 2.458365 0.117864 12 1 0 -3.431869 1.081899 -0.257845 13 1 0 -2.312058 1.024874 -1.658933 14 1 0 -0.334135 -1.166547 2.293378 15 6 0 1.492193 -1.126102 -0.225298 16 6 0 0.287606 -0.708276 -0.992038 17 6 0 0.291824 0.693043 -1.014422 18 6 0 1.483908 1.141151 -0.256889 19 8 0 2.198357 0.013368 0.186478 20 1 0 -0.126978 -1.353715 -1.771462 21 1 0 -0.198558 1.331768 -1.750815 22 8 0 1.944211 2.219864 0.069264 23 8 0 1.988984 -2.198757 0.064750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592200 0.8420895 0.6416041 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 467.3087549440 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.015921 0.002019 -0.009375 Ang= 2.13 deg. 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) = -0.500763418603E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003870265 -0.004745183 -0.002927102 2 6 -0.006333324 -0.007701774 -0.012641815 3 6 -0.004433553 -0.008720504 0.010063508 4 6 -0.003741765 0.009662964 0.007329717 5 6 -0.001209597 0.008189093 -0.008666611 6 6 0.000952909 0.005018631 -0.002539906 7 1 0.000379370 -0.002331719 0.000827506 8 1 0.000516402 -0.001360586 -0.000869386 9 1 0.001989653 -0.001587195 0.000892197 10 1 -0.000489729 0.002169723 0.001819440 11 1 -0.000747078 0.001198278 -0.000619429 12 1 0.001930964 0.001664235 -0.000430401 13 1 0.000770814 0.001325451 -0.002113238 14 1 -0.000677932 -0.002027030 0.002072822 15 6 0.000057548 0.002115757 0.003846307 16 6 0.002963511 -0.004286054 0.006905972 17 6 -0.002316108 0.002682520 0.006286581 18 6 -0.002847739 -0.001041016 -0.003265984 19 8 0.002505091 -0.000720029 -0.002976095 20 1 -0.001695266 0.001401638 -0.001854735 21 1 0.002672451 -0.001142238 0.001793680 22 8 0.003289556 -0.008126074 -0.000188883 23 8 0.002593557 0.008361112 -0.002744146 ------------------------------------------------------------------- Cartesian Forces: Max 0.012641815 RMS 0.004259154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014525275 RMS 0.002604083 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05256 -0.00098 0.00967 0.01177 0.01354 Eigenvalues --- 0.01535 0.02131 0.02277 0.02356 0.02606 Eigenvalues --- 0.02841 0.03053 0.03237 0.03435 0.03519 Eigenvalues --- 0.03792 0.03882 0.04042 0.04949 0.05053 Eigenvalues --- 0.05169 0.05377 0.06008 0.06642 0.06732 Eigenvalues --- 0.07004 0.07272 0.07543 0.08818 0.09061 Eigenvalues --- 0.09930 0.10986 0.11533 0.14362 0.15694 Eigenvalues --- 0.15797 0.17025 0.19783 0.24969 0.24997 Eigenvalues --- 0.25545 0.26330 0.29116 0.29553 0.30238 Eigenvalues --- 0.30876 0.30911 0.31273 0.32610 0.33022 Eigenvalues --- 0.33331 0.33374 0.33455 0.33576 0.33632 Eigenvalues --- 0.35892 0.40505 0.42833 0.44170 0.45131 Eigenvalues --- 0.52370 0.95545 0.95935 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D22 D47 1 0.56265 0.47533 -0.14449 0.13790 0.13100 D72 D83 D48 D41 D49 1 0.12926 0.12886 0.12579 -0.12257 0.12170 RFO step: Lambda0=1.434286696D-03 Lambda=-4.27314657D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.04940584 RMS(Int)= 0.00256215 Iteration 2 RMS(Cart)= 0.00251399 RMS(Int)= 0.00110026 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00110025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83163 -0.00779 0.00000 -0.03048 -0.03225 2.79937 R2 2.89968 -0.01135 0.00000 -0.04163 -0.04075 2.85892 R3 2.12208 -0.00065 0.00000 -0.00935 -0.00906 2.11302 R4 2.13435 -0.00258 0.00000 -0.01070 -0.01070 2.12365 R5 2.64162 -0.01265 0.00000 -0.01241 -0.01225 2.62936 R6 2.08743 -0.00217 0.00000 -0.01016 -0.01016 2.07727 R7 4.07109 0.00341 0.00000 0.00465 0.00388 4.07497 R8 2.67971 -0.01453 0.00000 -0.07790 -0.07711 2.60260 R9 2.08433 -0.00282 0.00000 -0.01033 -0.01033 2.07400 R10 2.63021 -0.01088 0.00000 -0.00115 -0.00060 2.62962 R11 2.08509 -0.00269 0.00000 -0.01006 -0.01006 2.07503 R12 2.82381 -0.00651 0.00000 -0.02000 -0.02059 2.80321 R13 2.08475 -0.00133 0.00000 -0.00475 -0.00475 2.07999 R14 4.19867 0.00270 0.00000 -0.15187 -0.15201 4.04666 R15 2.13350 -0.00213 0.00000 -0.00938 -0.00938 2.12412 R16 2.12719 -0.00064 0.00000 -0.00003 -0.00049 2.12670 R17 4.27378 0.00004 0.00000 0.14749 0.14775 4.42153 R18 4.03955 0.00126 0.00000 -0.02889 -0.02724 4.01232 R19 2.81150 0.00504 0.00000 0.01204 0.01248 2.82399 R20 2.65008 0.00590 0.00000 0.02164 0.02193 2.67201 R21 2.30013 0.00905 0.00000 0.01392 0.01392 2.31405 R22 2.64846 -0.00078 0.00000 0.02988 0.02829 2.67674 R23 2.06661 -0.00045 0.00000 0.00097 0.00064 2.06725 R24 2.80019 0.00479 0.00000 0.01738 0.01692 2.81711 R25 2.06207 -0.00006 0.00000 0.00093 0.00159 2.06366 R26 2.65835 0.00498 0.00000 0.01611 0.01585 2.67420 R27 2.30041 0.00846 0.00000 0.01281 0.01281 2.31322 A1 1.98490 -0.00020 0.00000 -0.00699 -0.00860 1.97629 A2 1.92258 0.00046 0.00000 -0.00599 -0.00739 1.91519 A3 1.86750 0.00018 0.00000 0.01078 0.01147 1.87897 A4 1.92254 0.00049 0.00000 0.00113 0.00333 1.92587 A5 1.90556 -0.00114 0.00000 -0.00393 -0.00365 1.90191 A6 1.85541 0.00020 0.00000 0.00617 0.00601 1.86142 A7 2.08461 -0.00070 0.00000 -0.01590 -0.01625 2.06836 A8 2.02923 -0.00026 0.00000 0.01585 0.01601 2.04525 A9 1.66434 0.00105 0.00000 0.01158 0.00958 1.67392 A10 2.09109 0.00110 0.00000 0.00249 0.00284 2.09393 A11 1.69023 0.00055 0.00000 0.01312 0.01458 1.70481 A12 1.72801 -0.00197 0.00000 -0.03109 -0.03075 1.69726 A13 2.06182 0.00204 0.00000 0.00004 -0.00108 2.06074 A14 2.10896 -0.00033 0.00000 -0.00643 -0.00641 2.10255 A15 2.10041 -0.00161 0.00000 0.01320 0.01335 2.11376 A16 2.06989 0.00109 0.00000 -0.00401 -0.00443 2.06546 A17 2.09837 -0.00128 0.00000 0.01300 0.01315 2.11152 A18 2.10410 0.00027 0.00000 -0.00716 -0.00697 2.09714 A19 2.11205 -0.00126 0.00000 -0.00930 -0.01036 2.10168 A20 2.09883 0.00116 0.00000 -0.01170 -0.01177 2.08705 A21 1.64912 0.00082 0.00000 0.04357 0.04480 1.69393 A22 2.03039 -0.00003 0.00000 0.00647 0.00653 2.03692 A23 1.62655 0.00095 0.00000 0.01979 0.01813 1.64468 A24 1.70760 -0.00142 0.00000 -0.01744 -0.01729 1.69031 A25 1.98625 -0.00031 0.00000 -0.00933 -0.00987 1.97638 A26 1.90624 -0.00130 0.00000 0.00136 0.00068 1.90692 A27 1.92062 0.00062 0.00000 -0.01579 -0.01386 1.90676 A28 1.87595 0.00025 0.00000 0.00607 0.00729 1.88324 A29 1.92742 0.00006 0.00000 0.01243 0.00992 1.93734 A30 1.84103 0.00072 0.00000 0.00700 0.00745 1.84848 A31 1.71000 0.00129 0.00000 -0.01990 -0.02262 1.68738 A32 1.74890 0.00206 0.00000 0.03364 0.03052 1.77942 A33 1.90799 -0.00197 0.00000 -0.00754 -0.00931 1.89868 A34 2.34726 0.00026 0.00000 0.00461 0.00078 2.34804 A35 2.02702 0.00177 0.00000 0.00883 0.00492 2.03194 A36 1.75499 0.00050 0.00000 0.01239 0.01277 1.76776 A37 1.89436 -0.00238 0.00000 -0.01102 -0.01208 1.88228 A38 1.55509 0.00017 0.00000 0.06271 0.06371 1.61880 A39 1.86147 0.00143 0.00000 0.00337 0.00419 1.86566 A40 2.10423 -0.00140 0.00000 -0.02608 -0.02687 2.07736 A41 2.18937 0.00078 0.00000 -0.01488 -0.01738 2.17199 A42 1.86953 -0.00257 0.00000 -0.01034 -0.01096 1.85857 A43 1.79509 -0.00022 0.00000 0.03447 0.03457 1.82966 A44 1.43988 0.00144 0.00000 0.05437 0.05506 1.49494 A45 1.87195 0.00146 0.00000 -0.00041 -0.00029 1.87166 A46 2.20768 0.00046 0.00000 -0.02695 -0.02858 2.17910 A47 2.12883 -0.00154 0.00000 -0.00655 -0.00885 2.11998 A48 1.90420 -0.00162 0.00000 -0.00639 -0.00727 1.89694 A49 2.35908 -0.00057 0.00000 -0.00346 -0.00440 2.35468 A50 2.01965 0.00220 0.00000 0.01154 0.01058 2.03022 A51 1.87877 0.00069 0.00000 0.01046 0.01157 1.89033 A52 1.85246 -0.00114 0.00000 -0.03160 -0.03628 1.81618 A53 1.90846 -0.00241 0.00000 -0.08797 -0.08866 1.81980 D1 0.61099 -0.00121 0.00000 0.09165 0.09129 0.70228 D2 -2.94566 -0.00059 0.00000 0.09860 0.09874 -2.84691 D3 -1.15135 -0.00233 0.00000 0.07274 0.07219 -1.07915 D4 2.77886 -0.00035 0.00000 0.08328 0.08369 2.86255 D5 -0.77779 0.00026 0.00000 0.09023 0.09115 -0.68664 D6 1.01652 -0.00148 0.00000 0.06437 0.06460 1.08112 D7 -1.49458 0.00021 0.00000 0.09343 0.09329 -1.40129 D8 1.23196 0.00083 0.00000 0.10038 0.10074 1.33270 D9 3.02627 -0.00091 0.00000 0.07452 0.07419 3.10046 D10 -0.09245 0.00021 0.00000 -0.08529 -0.08470 -0.17715 D11 -2.18863 0.00101 0.00000 -0.08785 -0.08797 -2.27660 D12 2.08134 0.00054 0.00000 -0.08822 -0.08958 1.99176 D13 -2.26034 -0.00063 0.00000 -0.07307 -0.07121 -2.33156 D14 1.92666 0.00017 0.00000 -0.07564 -0.07449 1.85218 D15 -0.08655 -0.00029 0.00000 -0.07601 -0.07610 -0.16265 D16 1.99160 -0.00048 0.00000 -0.07888 -0.07825 1.91335 D17 -0.10458 0.00032 0.00000 -0.08145 -0.08152 -0.18610 D18 -2.11779 -0.00015 0.00000 -0.08181 -0.08313 -2.20092 D19 -0.64203 0.00032 0.00000 -0.08415 -0.08422 -0.72624 D20 1.56142 0.00075 0.00000 -0.09666 -0.09818 1.46324 D21 -2.65940 -0.00023 0.00000 -0.09721 -0.09729 -2.75669 D22 -0.58888 0.00066 0.00000 -0.01852 -0.01745 -0.60633 D23 2.71799 0.00009 0.00000 -0.06630 -0.06522 2.65277 D24 2.98258 0.00037 0.00000 -0.02868 -0.02808 2.95450 D25 0.00627 -0.00020 0.00000 -0.07646 -0.07586 -0.06959 D26 1.15859 0.00206 0.00000 -0.00071 -0.00149 1.15709 D27 -1.81772 0.00149 0.00000 -0.04849 -0.04927 -1.86699 D28 3.08804 0.00147 0.00000 0.04673 0.04707 3.13511 D29 1.13828 0.00047 0.00000 0.04129 0.04102 1.17930 D30 -1.08407 0.00012 0.00000 0.03427 0.03604 -1.04802 D31 0.98385 0.00188 0.00000 0.05838 0.05902 1.04287 D32 -0.96591 0.00088 0.00000 0.05295 0.05298 -0.91294 D33 3.09492 0.00053 0.00000 0.04593 0.04800 -3.14026 D34 -1.14081 0.00107 0.00000 0.05981 0.05979 -1.08102 D35 -3.09057 0.00007 0.00000 0.05437 0.05375 -3.03682 D36 0.97026 -0.00028 0.00000 0.04736 0.04877 1.01904 D37 0.00733 -0.00022 0.00000 -0.05824 -0.05830 -0.05097 D38 -2.97762 -0.00083 0.00000 -0.07072 -0.07084 -3.04847 D39 2.98448 0.00047 0.00000 -0.01263 -0.01216 2.97232 D40 -0.00047 -0.00014 0.00000 -0.02511 -0.02470 -0.02517 D41 0.53202 -0.00046 0.00000 0.06096 0.06018 0.59220 D42 -2.92781 -0.00095 0.00000 0.00850 0.00890 -2.91890 D43 -1.15141 -0.00189 0.00000 0.01232 0.01324 -1.13818 D44 -2.76675 0.00002 0.00000 0.07536 0.07448 -2.69226 D45 0.05661 -0.00048 0.00000 0.02289 0.02320 0.07982 D46 1.83301 -0.00142 0.00000 0.02671 0.02754 1.86054 D47 -0.46268 0.00098 0.00000 0.01780 0.01879 -0.44389 D48 1.65050 -0.00067 0.00000 0.01788 0.01848 1.66898 D49 -2.63281 0.00035 0.00000 0.03597 0.03676 -2.59605 D50 2.98525 0.00124 0.00000 0.07134 0.07173 3.05698 D51 -1.18476 -0.00041 0.00000 0.07143 0.07143 -1.11333 D52 0.81511 0.00061 0.00000 0.08951 0.08971 0.90482 D53 1.23343 0.00236 0.00000 0.07985 0.08083 1.31427 D54 -2.93657 0.00070 0.00000 0.07994 0.08052 -2.85605 D55 -0.93670 0.00172 0.00000 0.09803 0.09881 -0.83790 D56 1.04935 -0.00157 0.00000 0.03680 0.03733 1.08668 D57 -0.92056 -0.00213 0.00000 0.02632 0.02700 -0.89355 D58 -3.03560 -0.00082 0.00000 0.02342 0.02275 -3.01285 D59 -1.07061 -0.00050 0.00000 0.03874 0.03880 -1.03181 D60 -3.04052 -0.00107 0.00000 0.02827 0.02848 -3.01204 D61 1.12762 0.00024 0.00000 0.02536 0.02422 1.15184 D62 -3.11507 -0.00046 0.00000 0.03085 0.03133 -3.08374 D63 1.19821 -0.00103 0.00000 0.02038 0.02101 1.21922 D64 -0.91683 0.00028 0.00000 0.01747 0.01675 -0.90008 D65 -1.64908 -0.00062 0.00000 -0.10240 -0.10260 -1.75168 D66 0.55823 -0.00052 0.00000 -0.11696 -0.11827 0.43996 D67 2.58005 0.00020 0.00000 -0.09994 -0.10051 2.47954 D68 -0.26214 -0.00066 0.00000 0.14694 0.14470 -0.11745 D69 0.47367 -0.00017 0.00000 0.09182 0.08983 0.56350 D70 -1.98332 0.00210 0.00000 0.02797 0.02831 -1.95501 D71 -0.00829 0.00017 0.00000 0.02203 0.02169 0.01340 D72 2.63748 0.00194 0.00000 -0.04769 -0.04756 2.58992 D73 1.20774 0.00039 0.00000 -0.13123 -0.13073 1.07701 D74 -3.10042 -0.00155 0.00000 -0.13716 -0.13735 3.04542 D75 -0.45465 0.00022 0.00000 -0.20688 -0.20660 -0.66125 D76 0.02234 0.00021 0.00000 -0.00232 -0.00197 0.02037 D77 3.12463 0.00155 0.00000 0.12414 0.12448 -3.03407 D78 -0.04794 0.00049 0.00000 -0.05491 -0.05442 -0.10236 D79 1.86908 -0.00025 0.00000 -0.02050 -0.02017 1.84891 D80 -1.67666 0.00041 0.00000 -0.10787 -0.10654 -1.78320 D81 -1.92547 0.00028 0.00000 -0.06585 -0.06566 -1.99113 D82 -0.00846 -0.00046 0.00000 -0.03145 -0.03140 -0.03986 D83 2.72899 0.00020 0.00000 -0.11881 -0.11778 2.61121 D84 1.74299 -0.00082 0.00000 0.01193 0.01128 1.75428 D85 -2.62318 -0.00156 0.00000 0.04633 0.04554 -2.57764 D86 0.11427 -0.00090 0.00000 -0.04103 -0.04083 0.07344 D87 0.63330 -0.00167 0.00000 -0.08694 -0.08530 0.54800 D88 2.40898 -0.00114 0.00000 -0.03765 -0.03677 2.37221 D89 -1.32636 0.00098 0.00000 -0.11682 -0.11344 -1.43980 D90 1.99069 -0.00180 0.00000 0.03447 0.03396 2.02465 D91 -1.12457 -0.00230 0.00000 -0.05216 -0.05240 -1.17697 D92 0.02256 0.00060 0.00000 0.03123 0.03111 0.05368 D93 -3.09270 0.00010 0.00000 -0.05540 -0.05524 3.13525 D94 -2.73714 -0.00055 0.00000 0.11963 0.11960 -2.61754 D95 0.43079 -0.00105 0.00000 0.03300 0.03325 0.46404 D96 -0.74631 0.00221 0.00000 -0.03471 -0.03466 -0.78097 D97 1.09979 0.00010 0.00000 -0.00977 -0.01163 1.08816 D98 -2.50040 0.00156 0.00000 -0.10866 -0.10867 -2.60907 D99 -0.02760 -0.00048 0.00000 -0.01735 -0.01760 -0.04520 D100 3.09339 -0.00013 0.00000 0.05025 0.05042 -3.13938 Item Value Threshold Converged? Maximum Force 0.014525 0.000450 NO RMS Force 0.002604 0.000300 NO Maximum Displacement 0.207172 0.001800 NO RMS Displacement 0.049717 0.001200 NO Predicted change in Energy=-2.276389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405737 0.838091 0.426359 2 6 0 -1.247128 1.368820 -0.328886 3 6 0 -0.816480 0.677229 -1.456821 4 6 0 -0.908242 -0.696925 -1.448769 5 6 0 -1.367353 -1.321588 -0.293183 6 6 0 -2.393781 -0.669166 0.556085 7 1 0 -1.029076 2.441269 -0.225747 8 1 0 -2.448140 1.314921 1.436867 9 1 0 -3.338679 1.150654 -0.116610 10 1 0 -0.503273 -1.295312 -2.275608 11 1 0 -1.252748 -2.410639 -0.182082 12 1 0 -3.398455 -1.074990 0.257089 13 1 0 -2.258258 -0.947375 1.638104 14 1 0 -0.316209 1.207349 -2.277333 15 6 0 1.508215 1.125475 0.373438 16 6 0 0.257160 0.652543 1.040069 17 6 0 0.265401 -0.762386 0.974496 18 6 0 1.487914 -1.162611 0.221089 19 8 0 2.229261 0.001547 -0.091508 20 1 0 -0.151101 1.230953 1.874022 21 1 0 -0.190625 -1.424068 1.713939 22 8 0 1.984199 -2.229279 -0.117069 23 8 0 1.960645 2.223994 0.076680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481365 0.000000 3 C 2.469409 1.391399 0.000000 4 C 2.848661 2.374085 1.377238 0.000000 5 C 2.502039 2.693330 2.377559 1.391533 0.000000 6 C 1.512877 2.500275 2.890061 2.495403 1.483397 7 H 2.211475 1.099242 2.161614 3.370258 3.778634 8 H 1.118164 2.136169 3.382661 3.840013 3.333520 9 H 1.123785 2.113585 2.895131 3.330948 3.166905 10 H 3.933371 3.382403 2.158572 1.098058 2.162715 11 H 3.500547 3.782313 3.369008 2.158703 1.100686 12 H 2.161948 3.308138 3.560105 3.042046 2.118723 13 H 2.162860 3.202528 3.781087 3.378469 2.159541 14 H 3.436922 2.165440 1.097515 2.159463 3.381905 15 C 3.924846 2.853839 2.992487 3.532824 3.834240 16 C 2.738994 2.156380 2.718045 3.061623 2.883366 17 C 3.161798 2.920375 3.025601 2.693313 2.141403 18 C 4.382405 3.767104 3.392732 2.957508 2.905564 19 O 4.738270 3.743136 3.405461 3.489118 3.837576 20 H 2.708035 2.464363 3.441490 3.915471 3.562515 21 H 3.417886 3.617949 3.854979 3.323618 2.328891 22 O 5.382901 4.840730 4.252827 3.533802 3.476755 23 O 4.594377 3.344491 3.529381 4.369127 4.876836 6 7 8 9 10 6 C 0.000000 7 H 3.485469 0.000000 8 H 2.171481 2.459002 0.000000 9 H 2.158031 2.647993 1.798148 0.000000 10 H 3.461874 4.294233 4.937438 4.322447 0.000000 11 H 2.208976 4.857257 4.234354 4.127735 2.487674 12 H 1.124038 4.267454 2.829602 2.257590 3.852944 13 H 1.125402 4.058046 2.279151 2.940758 4.303275 14 H 3.983199 2.497947 4.283921 3.715812 2.509643 15 C 4.298799 2.920306 4.101161 4.871670 4.113848 16 C 3.001441 2.540912 2.813333 3.809997 3.919963 17 C 2.693513 3.657823 3.448521 4.223699 3.382019 18 C 3.927248 4.418468 4.807162 5.362951 3.196237 19 O 4.716116 4.072717 5.093031 5.685335 3.730801 20 H 3.221339 2.577739 2.339774 3.758952 4.870880 21 H 2.600846 4.405249 3.560225 4.459860 4.003850 22 O 4.696148 5.559286 5.884021 6.305314 3.423318 23 O 5.249880 3.012823 4.702543 5.410385 4.897925 11 12 13 14 15 11 H 0.000000 12 H 2.565324 0.000000 13 H 2.542689 1.795422 0.000000 14 H 4.284509 4.597021 4.872887 0.000000 15 C 4.520578 5.378754 4.481340 3.218977 0.000000 16 C 3.627197 4.118367 3.040511 3.411996 1.494390 17 C 2.521743 3.746497 2.615999 3.846105 2.338777 18 C 3.038314 4.887288 4.010993 3.887632 2.293243 19 O 4.236889 5.740352 4.902023 3.565278 1.413965 20 H 4.324624 4.298506 3.039881 4.154704 2.239689 21 H 2.386697 3.540401 2.123227 4.782299 3.344126 22 O 3.242676 5.517731 4.766797 4.665730 3.423673 23 O 5.645589 6.295697 5.504068 3.429141 1.224542 16 17 18 19 20 16 C 0.000000 17 C 1.416472 0.000000 18 C 2.340998 1.490752 0.000000 19 O 2.365047 2.361504 1.415124 0.000000 20 H 1.093943 2.226212 3.338818 3.322781 0.000000 21 H 2.228661 1.092044 2.261517 3.338843 2.660136 22 O 3.553383 2.509493 1.224104 2.244392 4.527378 23 O 2.509868 3.549422 3.422488 2.244931 2.945512 21 22 23 21 H 0.000000 22 O 2.954796 0.000000 23 O 4.540589 4.457549 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 -2.420417 -0.792920 -0.454177 2 6 0 -1.297697 -1.320015 0.355832 3 6 0 -0.883689 -0.594532 1.468605 4 6 0 -0.941802 0.779983 1.404463 5 6 0 -1.351501 1.368941 0.212137 6 6 0 -2.368087 0.707357 -0.641869 7 1 0 -1.102800 -2.400452 0.301035 8 1 0 -2.444698 -1.308194 -1.446242 9 1 0 -3.376206 -1.062154 0.072011 10 1 0 -0.546877 1.401057 2.219345 11 1 0 -1.207291 2.449814 0.062383 12 1 0 -3.370961 1.147774 -0.389405 13 1 0 -2.194149 0.939394 -1.729267 14 1 0 -0.420730 -1.103234 2.323842 15 6 0 1.482168 -1.168316 -0.271646 16 6 0 0.263065 -0.693320 -0.993704 17 6 0 0.303711 0.722527 -0.982864 18 6 0 1.512933 1.123862 -0.208879 19 8 0 2.216316 -0.043850 0.170961 20 1 0 -0.134455 -1.294643 -1.816566 21 1 0 -0.114223 1.364834 -1.760895 22 8 0 2.024816 2.191309 0.102508 23 8 0 1.898902 -2.264409 0.081078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592395 0.8423701 0.6414737 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 467.5631612786 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.002725 0.004104 0.011219 Ang= 1.40 deg. 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) = -0.485660042993E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004148488 0.004813117 0.003779624 2 6 0.009627353 0.006061782 0.009470440 3 6 0.001655550 0.012316259 -0.009936310 4 6 0.001320762 -0.012800273 -0.008225500 5 6 0.007582038 -0.007171305 0.008692535 6 6 -0.006165889 -0.004126372 0.005282709 7 1 -0.000178270 0.002430709 0.000309623 8 1 -0.000736182 0.000698400 0.003299179 9 1 -0.001781320 0.001363625 -0.000890127 10 1 0.002080104 -0.001196043 -0.001637457 11 1 -0.001855763 -0.002123451 -0.000549368 12 1 -0.001518806 -0.000581333 -0.000764041 13 1 0.000265620 -0.001486550 -0.001271478 14 1 0.002375732 0.000905024 -0.001754395 15 6 -0.005094300 -0.000300005 -0.012013561 16 6 0.005050420 0.002211112 -0.000348085 17 6 -0.005670908 0.000677285 -0.006660612 18 6 0.005563712 0.000668091 0.004251263 19 8 -0.004382226 -0.000675468 0.001417696 20 1 -0.003098159 0.000776856 -0.002159483 21 1 0.003949765 -0.002004483 0.002673469 22 8 -0.004318867 0.008949174 0.001025349 23 8 -0.000521877 -0.009406150 0.006008530 ------------------------------------------------------------------- Cartesian Forces: Max 0.012800273 RMS 0.004963694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015686407 RMS 0.002801375 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05949 0.00004 0.01028 0.01278 0.01455 Eigenvalues --- 0.01632 0.02126 0.02320 0.02365 0.02644 Eigenvalues --- 0.02871 0.03090 0.03274 0.03542 0.03614 Eigenvalues --- 0.03858 0.03992 0.04168 0.04867 0.05063 Eigenvalues --- 0.05286 0.05512 0.06105 0.06618 0.06821 Eigenvalues --- 0.06935 0.07049 0.07450 0.08697 0.08986 Eigenvalues --- 0.09911 0.10741 0.11425 0.14334 0.15782 Eigenvalues --- 0.15856 0.17047 0.19581 0.24853 0.24957 Eigenvalues --- 0.25618 0.26166 0.28937 0.29731 0.30173 Eigenvalues --- 0.30876 0.30917 0.31301 0.32595 0.33018 Eigenvalues --- 0.33355 0.33448 0.33544 0.33577 0.33637 Eigenvalues --- 0.35884 0.41595 0.42864 0.44122 0.44855 Eigenvalues --- 0.52858 0.95545 0.96199 Eigenvectors required to have negative eigenvalues: R7 R14 D83 D85 D75 1 -0.53589 -0.49186 -0.14481 0.14146 -0.14127 D1 D7 D72 D4 D22 1 0.13779 0.13634 -0.13352 0.13182 -0.13055 RFO step: Lambda0=1.240147474D-03 Lambda=-4.91726926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02765335 RMS(Int)= 0.00072130 Iteration 2 RMS(Cart)= 0.00071335 RMS(Int)= 0.00029599 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00029599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79937 0.01013 0.00000 0.01805 0.01764 2.81702 R2 2.85892 0.01095 0.00000 0.01934 0.01944 2.87836 R3 2.11302 0.00202 0.00000 0.00588 0.00600 2.11902 R4 2.12365 0.00229 0.00000 0.00456 0.00456 2.12821 R5 2.62936 0.01146 0.00000 0.00424 0.00427 2.63364 R6 2.07727 0.00237 0.00000 0.00506 0.00506 2.08232 R7 4.07497 -0.00505 0.00000 0.01303 0.01269 4.08766 R8 2.60260 0.01569 0.00000 0.03874 0.03892 2.64153 R9 2.07400 0.00283 0.00000 0.00521 0.00521 2.07921 R10 2.62962 0.01060 0.00000 0.00166 0.00180 2.63141 R11 2.07503 0.00265 0.00000 0.00482 0.00482 2.07985 R12 2.80321 0.00827 0.00000 0.01397 0.01390 2.81712 R13 2.07999 0.00185 0.00000 0.00323 0.00323 2.08322 R14 4.04666 -0.00229 0.00000 0.05691 0.05700 4.10366 R15 2.12412 0.00177 0.00000 0.00370 0.00370 2.12783 R16 2.12670 -0.00066 0.00000 -0.00095 -0.00106 2.12564 R17 4.42153 -0.00115 0.00000 -0.06352 -0.06324 4.35829 R18 4.01232 0.00067 0.00000 0.04753 0.04768 4.06000 R19 2.82399 -0.00536 0.00000 -0.00795 -0.00774 2.81625 R20 2.67201 -0.00548 0.00000 -0.01033 -0.01015 2.66185 R21 2.31405 -0.01009 0.00000 -0.00743 -0.00743 2.30662 R22 2.67674 0.00034 0.00000 -0.01380 -0.01412 2.66262 R23 2.06725 0.00067 0.00000 0.00053 0.00050 2.06775 R24 2.81711 -0.00489 0.00000 -0.00658 -0.00682 2.81029 R25 2.06366 0.00167 0.00000 0.00037 0.00044 2.06410 R26 2.67420 -0.00642 0.00000 -0.01047 -0.01057 2.66363 R27 2.31322 -0.00983 0.00000 -0.00707 -0.00707 2.30615 A1 1.97629 -0.00082 0.00000 0.00346 0.00308 1.97937 A2 1.91519 0.00030 0.00000 0.00497 0.00462 1.91981 A3 1.87897 0.00015 0.00000 -0.00512 -0.00498 1.87399 A4 1.92587 -0.00017 0.00000 -0.00147 -0.00102 1.92485 A5 1.90191 0.00104 0.00000 -0.00087 -0.00077 1.90114 A6 1.86142 -0.00046 0.00000 -0.00141 -0.00137 1.86006 A7 2.06836 0.00128 0.00000 0.01162 0.01154 2.07991 A8 2.04525 0.00002 0.00000 -0.00627 -0.00631 2.03894 A9 1.67392 -0.00115 0.00000 -0.00505 -0.00554 1.66838 A10 2.09393 -0.00120 0.00000 0.00157 0.00157 2.09550 A11 1.70481 -0.00064 0.00000 -0.01258 -0.01222 1.69259 A12 1.69726 0.00158 0.00000 0.00084 0.00092 1.69817 A13 2.06074 -0.00165 0.00000 0.00092 0.00061 2.06134 A14 2.10255 0.00115 0.00000 0.00536 0.00530 2.10785 A15 2.11376 0.00032 0.00000 -0.00934 -0.00935 2.10441 A16 2.06546 -0.00154 0.00000 0.00067 0.00058 2.06604 A17 2.11152 0.00038 0.00000 -0.00866 -0.00865 2.10287 A18 2.09714 0.00102 0.00000 0.00665 0.00668 2.10382 A19 2.10168 0.00118 0.00000 0.00421 0.00410 2.10578 A20 2.08705 -0.00112 0.00000 0.00404 0.00412 2.09118 A21 1.69393 -0.00067 0.00000 -0.01586 -0.01564 1.67828 A22 2.03692 -0.00017 0.00000 -0.00656 -0.00651 2.03040 A23 1.64468 -0.00140 0.00000 -0.00503 -0.00538 1.63929 A24 1.69031 0.00245 0.00000 0.01663 0.01671 1.70703 A25 1.97638 0.00104 0.00000 0.00539 0.00507 1.98146 A26 1.90692 0.00070 0.00000 -0.00018 -0.00019 1.90673 A27 1.90676 -0.00061 0.00000 0.00334 0.00378 1.91054 A28 1.88324 -0.00027 0.00000 -0.00330 -0.00300 1.88023 A29 1.93734 -0.00127 0.00000 -0.00792 -0.00831 1.92904 A30 1.84848 0.00041 0.00000 0.00247 0.00247 1.85095 A31 1.68738 -0.00236 0.00000 0.01026 0.00946 1.69684 A32 1.77942 0.00029 0.00000 -0.00180 -0.00248 1.77694 A33 1.89868 0.00159 0.00000 0.00481 0.00431 1.90299 A34 2.34804 0.00075 0.00000 0.00413 0.00289 2.35093 A35 2.03194 -0.00204 0.00000 -0.00161 -0.00285 2.02909 A36 1.76776 -0.00245 0.00000 -0.02243 -0.02220 1.74556 A37 1.88228 0.00344 0.00000 0.00615 0.00601 1.88829 A38 1.61880 -0.00097 0.00000 -0.03839 -0.03806 1.58074 A39 1.86566 -0.00134 0.00000 -0.00051 -0.00059 1.86506 A40 2.07736 0.00242 0.00000 0.01970 0.01889 2.09625 A41 2.17199 -0.00102 0.00000 0.01517 0.01432 2.18631 A42 1.85857 0.00190 0.00000 0.00608 0.00570 1.86427 A43 1.82966 -0.00074 0.00000 -0.02361 -0.02355 1.80611 A44 1.49494 0.00042 0.00000 0.00040 0.00035 1.49529 A45 1.87166 -0.00146 0.00000 -0.00188 -0.00175 1.86991 A46 2.17910 0.00072 0.00000 0.01881 0.01862 2.19772 A47 2.11998 0.00002 0.00000 -0.00872 -0.00878 2.11120 A48 1.89694 0.00173 0.00000 0.00566 0.00516 1.90210 A49 2.35468 -0.00005 0.00000 -0.00009 -0.00033 2.35435 A50 2.03022 -0.00161 0.00000 -0.00328 -0.00352 2.02671 A51 1.89033 -0.00043 0.00000 -0.00618 -0.00587 1.88447 A52 1.81618 0.00253 0.00000 0.02225 0.02086 1.83704 A53 1.81980 -0.00053 0.00000 0.01304 0.01263 1.83242 D1 0.70228 0.00065 0.00000 -0.04785 -0.04795 0.65432 D2 -2.84691 0.00061 0.00000 -0.02984 -0.02979 -2.87671 D3 -1.07915 0.00178 0.00000 -0.03293 -0.03302 -1.11217 D4 2.86255 0.00007 0.00000 -0.04352 -0.04353 2.81902 D5 -0.68664 0.00002 0.00000 -0.02550 -0.02537 -0.71201 D6 1.08112 0.00120 0.00000 -0.02860 -0.02860 1.05252 D7 -1.40129 -0.00024 0.00000 -0.04540 -0.04549 -1.44678 D8 1.33270 -0.00028 0.00000 -0.02738 -0.02732 1.30538 D9 3.10046 0.00089 0.00000 -0.03048 -0.03055 3.06991 D10 -0.17715 0.00051 0.00000 0.04661 0.04673 -0.13042 D11 -2.27660 -0.00032 0.00000 0.04738 0.04735 -2.22925 D12 1.99176 -0.00086 0.00000 0.04268 0.04241 2.03417 D13 -2.33156 0.00084 0.00000 0.03869 0.03919 -2.29237 D14 1.85218 0.00001 0.00000 0.03947 0.03981 1.89199 D15 -0.16265 -0.00053 0.00000 0.03476 0.03487 -0.12778 D16 1.91335 0.00088 0.00000 0.04176 0.04188 1.95523 D17 -0.18610 0.00005 0.00000 0.04253 0.04250 -0.14360 D18 -2.20092 -0.00049 0.00000 0.03783 0.03756 -2.16337 D19 -0.72624 0.00086 0.00000 0.04139 0.04128 -0.68496 D20 1.46324 -0.00009 0.00000 0.04831 0.04781 1.51105 D21 -2.75669 0.00079 0.00000 0.04566 0.04555 -2.71113 D22 -0.60633 -0.00081 0.00000 0.01166 0.01193 -0.59440 D23 2.65277 0.00085 0.00000 0.04159 0.04193 2.69470 D24 2.95450 -0.00108 0.00000 -0.00510 -0.00506 2.94943 D25 -0.06959 0.00058 0.00000 0.02483 0.02494 -0.04464 D26 1.15709 -0.00222 0.00000 0.00132 0.00104 1.15813 D27 -1.86699 -0.00056 0.00000 0.03124 0.03104 -1.83595 D28 3.13511 -0.00189 0.00000 -0.03208 -0.03217 3.10293 D29 1.17930 -0.00055 0.00000 -0.02404 -0.02407 1.15524 D30 -1.04802 -0.00006 0.00000 -0.02552 -0.02492 -1.07294 D31 1.04287 -0.00283 0.00000 -0.04047 -0.04054 1.00233 D32 -0.91294 -0.00149 0.00000 -0.03242 -0.03243 -0.94537 D33 -3.14026 -0.00100 0.00000 -0.03391 -0.03328 3.10964 D34 -1.08102 -0.00181 0.00000 -0.03936 -0.03957 -1.12059 D35 -3.03682 -0.00047 0.00000 -0.03132 -0.03147 -3.06829 D36 1.01904 0.00002 0.00000 -0.03280 -0.03232 0.98672 D37 -0.05097 0.00049 0.00000 0.02213 0.02213 -0.02885 D38 -3.04847 0.00145 0.00000 0.03212 0.03204 -3.01642 D39 2.97232 -0.00112 0.00000 -0.00695 -0.00679 2.96553 D40 -0.02517 -0.00017 0.00000 0.00303 0.00313 -0.02204 D41 0.59220 0.00024 0.00000 -0.02167 -0.02180 0.57040 D42 -2.91890 -0.00015 0.00000 -0.01785 -0.01783 -2.93673 D43 -1.13818 0.00205 0.00000 -0.00691 -0.00669 -1.14487 D44 -2.69226 -0.00076 0.00000 -0.03288 -0.03303 -2.72530 D45 0.07982 -0.00115 0.00000 -0.02905 -0.02906 0.05076 D46 1.86054 0.00104 0.00000 -0.01812 -0.01792 1.84262 D47 -0.44389 -0.00132 0.00000 -0.01654 -0.01641 -0.46030 D48 1.66898 0.00004 0.00000 -0.01562 -0.01553 1.65345 D49 -2.59605 -0.00031 0.00000 -0.01887 -0.01876 -2.61481 D50 3.05698 -0.00073 0.00000 -0.02234 -0.02234 3.03464 D51 -1.11333 0.00062 0.00000 -0.02143 -0.02145 -1.13478 D52 0.90482 0.00028 0.00000 -0.02468 -0.02469 0.88014 D53 1.31427 -0.00274 0.00000 -0.03746 -0.03735 1.27691 D54 -2.85605 -0.00138 0.00000 -0.03655 -0.03647 -2.89252 D55 -0.83790 -0.00173 0.00000 -0.03979 -0.03970 -0.87760 D56 1.08668 0.00069 0.00000 -0.02341 -0.02335 1.06333 D57 -0.89355 0.00186 0.00000 -0.01351 -0.01347 -0.90702 D58 -3.01285 0.00178 0.00000 -0.00285 -0.00298 -3.01584 D59 -1.03181 -0.00014 0.00000 -0.02417 -0.02414 -1.05595 D60 -3.01204 0.00104 0.00000 -0.01427 -0.01427 -3.02631 D61 1.15184 0.00096 0.00000 -0.00361 -0.00378 1.14806 D62 -3.08374 -0.00008 0.00000 -0.01905 -0.01899 -3.10272 D63 1.21922 0.00110 0.00000 -0.00915 -0.00911 1.21011 D64 -0.90008 0.00102 0.00000 0.00151 0.00138 -0.89870 D65 -1.75168 0.00097 0.00000 0.04776 0.04794 -1.70374 D66 0.43996 0.00097 0.00000 0.05151 0.05130 0.49126 D67 2.47954 0.00023 0.00000 0.04494 0.04489 2.52443 D68 -0.11745 -0.00072 0.00000 -0.07846 -0.07899 -0.19644 D69 0.56350 -0.00111 0.00000 -0.05220 -0.05234 0.51116 D70 -1.95501 -0.00308 0.00000 -0.01440 -0.01445 -1.96946 D71 0.01340 -0.00076 0.00000 -0.01707 -0.01711 -0.00371 D72 2.58992 -0.00119 0.00000 0.03850 0.03872 2.62864 D73 1.07701 0.00037 0.00000 0.07397 0.07395 1.15097 D74 3.04542 0.00268 0.00000 0.07130 0.07129 3.11672 D75 -0.66125 0.00225 0.00000 0.12687 0.12712 -0.53412 D76 0.02037 -0.00023 0.00000 -0.00458 -0.00455 0.01582 D77 -3.03407 -0.00312 0.00000 -0.07519 -0.07492 -3.10899 D78 -0.10236 0.00016 0.00000 0.03260 0.03271 -0.06966 D79 1.84891 -0.00048 0.00000 0.00767 0.00774 1.85665 D80 -1.78320 -0.00204 0.00000 0.02058 0.02084 -1.76236 D81 -1.99113 0.00206 0.00000 0.05563 0.05559 -1.93555 D82 -0.03986 0.00142 0.00000 0.03070 0.03062 -0.00924 D83 2.61121 -0.00014 0.00000 0.04361 0.04372 2.65493 D84 1.75428 0.00111 0.00000 -0.00519 -0.00541 1.74886 D85 -2.57764 0.00048 0.00000 -0.03011 -0.03038 -2.60802 D86 0.07344 -0.00108 0.00000 -0.01721 -0.01728 0.05616 D87 0.54800 0.00274 0.00000 0.04629 0.04659 0.59458 D88 2.37221 -0.00020 0.00000 0.00160 0.00143 2.37364 D89 -1.43980 -0.00050 0.00000 0.06272 0.06359 -1.37620 D90 2.02465 -0.00035 0.00000 -0.03883 -0.03907 1.98558 D91 -1.17697 0.00123 0.00000 0.01207 0.01189 -1.16508 D92 0.05368 -0.00155 0.00000 -0.03430 -0.03436 0.01932 D93 3.13525 0.00004 0.00000 0.01660 0.01660 -3.13133 D94 -2.61754 -0.00031 0.00000 -0.05597 -0.05587 -2.67340 D95 0.46404 0.00127 0.00000 -0.00507 -0.00491 0.45913 D96 -0.78097 -0.00158 0.00000 0.02432 0.02428 -0.75669 D97 1.08816 0.00114 0.00000 0.03459 0.03423 1.12240 D98 -2.60907 -0.00096 0.00000 0.05255 0.05230 -2.55677 D99 -0.04520 0.00103 0.00000 0.02362 0.02360 -0.02160 D100 -3.13938 -0.00025 0.00000 -0.01664 -0.01666 3.12715 Item Value Threshold Converged? Maximum Force 0.015686 0.000450 NO RMS Force 0.002801 0.000300 NO Maximum Displacement 0.123682 0.001800 NO RMS Displacement 0.027651 0.001200 NO Predicted change in Energy=-2.161668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406052 0.834880 0.451497 2 6 0 -1.254029 1.379203 -0.322291 3 6 0 -0.808779 0.693067 -1.450679 4 6 0 -0.884432 -0.702709 -1.445153 5 6 0 -1.366751 -1.334792 -0.301977 6 6 0 -2.409333 -0.685536 0.542913 7 1 0 -1.045881 2.455747 -0.212982 8 1 0 -2.426079 1.286109 1.477844 9 1 0 -3.347897 1.171761 -0.065962 10 1 0 -0.437823 -1.289341 -2.262311 11 1 0 -1.258117 -2.426293 -0.191999 12 1 0 -3.411967 -1.075232 0.210150 13 1 0 -2.295887 -0.996676 1.617896 14 1 0 -0.284342 1.221910 -2.260548 15 6 0 1.492718 1.116735 0.316029 16 6 0 0.269287 0.665345 1.037450 17 6 0 0.268358 -0.743125 0.998809 18 6 0 1.480012 -1.161624 0.244921 19 8 0 2.202739 -0.012872 -0.135621 20 1 0 -0.148998 1.275507 1.843694 21 1 0 -0.189833 -1.404127 1.737867 22 8 0 1.959367 -2.233086 -0.088956 23 8 0 1.971226 2.203654 0.034028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490702 0.000000 3 C 2.487904 1.393661 0.000000 4 C 2.876940 2.394113 1.397836 0.000000 5 C 2.520981 2.716411 2.396469 1.392484 0.000000 6 C 1.523165 2.519217 2.904606 2.505599 1.490755 7 H 2.217839 1.101917 2.166830 3.394135 3.805137 8 H 1.121337 2.150082 3.397588 3.856939 3.340518 9 H 1.126200 2.119675 2.931504 3.388874 3.203663 10 H 3.968752 3.398676 2.174005 1.100611 2.169765 11 H 3.516687 3.807728 3.393611 2.163511 1.102393 12 H 2.172243 3.311259 3.558346 3.044213 2.124278 13 H 2.174217 3.239536 3.805638 3.385394 2.159520 14 H 3.465059 2.172988 1.100271 2.174658 3.397696 15 C 3.911291 2.832130 2.932173 3.473180 3.816868 16 C 2.743997 2.163095 2.711786 3.060385 2.910539 17 C 3.153112 2.926986 3.036917 2.702501 2.171566 18 C 4.373807 3.775250 3.399044 2.942372 2.903988 19 O 4.722747 3.731215 3.361096 3.423650 3.810040 20 H 2.688244 2.433791 3.409904 3.907777 3.591725 21 H 3.402870 3.622663 3.866283 3.332578 2.356037 22 O 5.362964 4.840350 4.251975 3.502645 3.451865 23 O 4.605256 3.347978 3.494947 4.334710 4.876022 6 7 8 9 10 6 C 0.000000 7 H 3.506856 0.000000 8 H 2.182146 2.476265 0.000000 9 H 2.168221 2.639984 1.801710 0.000000 10 H 3.481482 4.312211 4.957304 4.398807 0.000000 11 H 2.212607 4.886696 4.234908 4.162819 2.500347 12 H 1.125997 4.271442 2.855688 2.264800 3.873556 13 H 1.124840 4.102908 2.290780 2.940106 4.312083 14 H 4.001667 2.508948 4.308913 3.768832 2.515938 15 C 4.304144 2.918439 4.090900 4.855975 4.020451 16 C 3.040469 2.549272 2.800767 3.815494 3.899900 17 C 2.716834 3.664484 3.406942 4.228218 3.381117 18 C 3.929690 4.435672 4.771692 5.371224 3.159211 19 O 4.710000 4.080882 5.071152 5.676070 3.622810 20 H 3.262949 2.535208 2.306308 3.726997 4.849860 21 H 2.621158 4.408770 3.507959 4.456722 4.009501 22 O 4.677576 5.570641 5.837100 6.305598 3.370555 23 O 5.272161 3.037680 4.718345 5.419213 4.824698 11 12 13 14 15 11 H 0.000000 12 H 2.574133 0.000000 13 H 2.529128 1.798209 0.000000 14 H 4.305406 4.600353 4.900079 0.000000 15 C 4.514226 5.373254 4.529336 3.131733 0.000000 16 C 3.660975 4.155197 3.111165 3.390142 1.490296 17 C 2.565386 3.778501 2.650077 3.845810 2.329018 18 C 3.047563 4.892865 4.021154 3.882210 2.279504 19 O 4.219633 5.724779 4.927507 3.496509 1.408592 20 H 4.367782 4.340669 3.134156 4.106823 2.248155 21 H 2.431140 3.581095 2.148458 4.784593 3.347737 22 O 3.224927 5.502847 4.748604 4.656934 3.406328 23 O 5.649439 6.305623 5.564082 3.363999 1.220610 16 17 18 19 20 16 C 0.000000 17 C 1.409000 0.000000 18 C 2.330616 1.487143 0.000000 19 O 2.360998 2.358396 1.409531 0.000000 20 H 1.094208 2.227755 3.339065 3.332908 0.000000 21 H 2.232508 1.092277 2.253015 3.342148 2.682034 22 O 3.539218 2.502545 1.220363 2.234000 4.526650 23 O 2.503966 3.537523 3.407472 2.235032 2.937975 21 22 23 21 H 0.000000 22 O 2.939986 0.000000 23 O 4.537546 4.438460 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 -2.420572 -0.788385 -0.472375 2 6 0 -1.296710 -1.339951 0.336884 3 6 0 -0.858254 -0.637603 1.457935 4 6 0 -0.901970 0.758999 1.418719 5 6 0 -1.347159 1.374657 0.251764 6 6 0 -2.387419 0.729158 -0.598848 7 1 0 -1.111026 -2.423142 0.256641 8 1 0 -2.430656 -1.263042 -1.488246 9 1 0 -3.379855 -1.091916 0.033561 10 1 0 -0.458293 1.354555 2.231006 11 1 0 -1.211545 2.460578 0.118884 12 1 0 -3.387274 1.148840 -0.295492 13 1 0 -2.245766 1.012350 -1.678201 14 1 0 -0.362050 -1.158845 2.290212 15 6 0 1.467341 -1.153908 -0.251649 16 6 0 0.268955 -0.692403 -1.007867 17 6 0 0.299349 0.716256 -1.001718 18 6 0 1.505139 1.125209 -0.233330 19 8 0 2.193877 -0.030128 0.188116 20 1 0 -0.147162 -1.311852 -1.808130 21 1 0 -0.129023 1.369772 -1.764924 22 8 0 2.002109 2.193254 0.085394 23 8 0 1.915320 -2.244310 0.064939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588231 0.8463609 0.6441254 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 467.7368806670 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004700 -0.003274 -0.001574 Ang= -0.68 deg. 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) = -0.508288127705E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899892 0.000229421 -0.000193954 2 6 0.001450416 -0.000911688 0.000084006 3 6 -0.001460382 0.000151122 -0.000071285 4 6 -0.001047643 -0.000002699 0.000158171 5 6 0.001217059 0.000437695 -0.000252781 6 6 -0.000725043 0.000300665 0.000769014 7 1 -0.000567854 0.000148045 -0.000018286 8 1 0.000039402 -0.000527532 0.000633043 9 1 0.000007191 0.000360926 0.000059911 10 1 0.000768415 0.000273279 0.000277979 11 1 -0.000745551 -0.000046091 -0.000176657 12 1 0.000173252 0.000369711 -0.000491117 13 1 0.000167088 -0.000542354 -0.001413942 14 1 0.000650390 -0.000321542 0.000179490 15 6 -0.001850596 0.000290489 -0.002393938 16 6 0.002677542 -0.000798812 0.002411455 17 6 -0.002341449 0.001425539 0.000983174 18 6 0.000180272 -0.000001109 -0.000772318 19 8 -0.000416779 -0.000062076 -0.000438428 20 1 -0.001798876 0.000505315 -0.002193607 21 1 0.001886140 -0.000855124 0.001416215 22 8 0.000141566 -0.000251848 0.000296456 23 8 0.000695546 -0.000171330 0.001147398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677542 RMS 0.000969006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038749 RMS 0.000306693 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06041 0.00052 0.00992 0.01231 0.01421 Eigenvalues --- 0.01660 0.02131 0.02311 0.02343 0.02629 Eigenvalues --- 0.02798 0.03086 0.03233 0.03506 0.03565 Eigenvalues --- 0.03832 0.03877 0.04123 0.04872 0.05070 Eigenvalues --- 0.05200 0.05451 0.06062 0.06631 0.06799 Eigenvalues --- 0.07014 0.07099 0.07497 0.08667 0.08981 Eigenvalues --- 0.09905 0.10865 0.11437 0.14272 0.15729 Eigenvalues --- 0.15802 0.17031 0.19705 0.24991 0.25006 Eigenvalues --- 0.25676 0.26263 0.29036 0.29640 0.30209 Eigenvalues --- 0.30875 0.30917 0.31288 0.32612 0.33086 Eigenvalues --- 0.33351 0.33429 0.33472 0.33577 0.33636 Eigenvalues --- 0.35983 0.41623 0.42851 0.44145 0.44986 Eigenvalues --- 0.52888 0.95544 0.96202 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D75 D83 1 -0.53319 -0.48850 0.14925 -0.14910 -0.14407 D72 D1 D7 D4 D22 1 -0.13947 0.13806 0.13624 0.13144 -0.13115 RFO step: Lambda0=2.621099859D-06 Lambda=-1.44576801D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05571028 RMS(Int)= 0.00304873 Iteration 2 RMS(Cart)= 0.00299819 RMS(Int)= 0.00107548 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00107545 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81702 -0.00027 0.00000 -0.00682 -0.00721 2.80981 R2 2.87836 -0.00010 0.00000 -0.00670 -0.00636 2.87201 R3 2.11902 0.00008 0.00000 0.00002 0.00027 2.11929 R4 2.12821 0.00007 0.00000 -0.00066 -0.00066 2.12755 R5 2.63364 -0.00052 0.00000 0.00036 0.00067 2.63430 R6 2.08232 0.00004 0.00000 0.00031 0.00031 2.08263 R7 4.08766 -0.00075 0.00000 -0.04672 -0.04736 4.04030 R8 2.64153 -0.00054 0.00000 -0.01898 -0.01825 2.62328 R9 2.07921 0.00002 0.00000 -0.00065 -0.00065 2.07856 R10 2.63141 -0.00058 0.00000 0.00189 0.00227 2.63368 R11 2.07985 -0.00004 0.00000 -0.00149 -0.00149 2.07837 R12 2.81712 -0.00035 0.00000 -0.00681 -0.00827 2.80885 R13 2.08322 -0.00005 0.00000 -0.00094 -0.00094 2.08229 R14 4.10366 0.00008 0.00000 -0.05471 -0.05469 4.04897 R15 2.12783 -0.00014 0.00000 -0.00167 -0.00167 2.12616 R16 2.12564 -0.00051 0.00000 -0.00717 -0.00692 2.11872 R17 4.35829 -0.00054 0.00000 -0.11275 -0.11190 4.24639 R18 4.06000 0.00051 0.00000 0.15085 0.15145 4.21145 R19 2.81625 -0.00024 0.00000 -0.00078 -0.00082 2.81543 R20 2.66185 0.00006 0.00000 0.00291 0.00305 2.66490 R21 2.30662 -0.00014 0.00000 0.00157 0.00157 2.30819 R22 2.66262 -0.00045 0.00000 0.00737 0.00612 2.66875 R23 2.06775 -0.00062 0.00000 -0.00510 -0.00528 2.06247 R24 2.81029 0.00039 0.00000 0.00811 0.00805 2.81834 R25 2.06410 0.00052 0.00000 0.00331 0.00284 2.06694 R26 2.66363 -0.00018 0.00000 0.00191 0.00203 2.66566 R27 2.30615 0.00020 0.00000 0.00290 0.00290 2.30905 A1 1.97937 -0.00022 0.00000 0.00285 0.00090 1.98027 A2 1.91981 0.00030 0.00000 0.00815 0.00673 1.92654 A3 1.87399 -0.00005 0.00000 -0.00090 0.00031 1.87430 A4 1.92485 -0.00002 0.00000 -0.00885 -0.00660 1.91825 A5 1.90114 0.00012 0.00000 0.00414 0.00418 1.90531 A6 1.86006 -0.00012 0.00000 -0.00575 -0.00578 1.85428 A7 2.07991 0.00002 0.00000 0.00827 0.00837 2.08828 A8 2.03894 -0.00013 0.00000 -0.01250 -0.01245 2.02649 A9 1.66838 0.00007 0.00000 -0.00036 -0.00238 1.66600 A10 2.09550 0.00008 0.00000 -0.00028 -0.00021 2.09529 A11 1.69259 -0.00006 0.00000 -0.00058 0.00024 1.69283 A12 1.69817 0.00006 0.00000 0.01244 0.01293 1.71111 A13 2.06134 0.00008 0.00000 0.00037 -0.00046 2.06089 A14 2.10785 0.00021 0.00000 0.00122 0.00144 2.10929 A15 2.10441 -0.00034 0.00000 -0.00540 -0.00516 2.09924 A16 2.06604 0.00012 0.00000 -0.00297 -0.00368 2.06237 A17 2.10287 -0.00032 0.00000 -0.00459 -0.00431 2.09856 A18 2.10382 0.00017 0.00000 0.00436 0.00457 2.10839 A19 2.10578 -0.00014 0.00000 -0.01410 -0.01448 2.09130 A20 2.09118 0.00011 0.00000 0.00208 0.00176 2.09294 A21 1.67828 0.00000 0.00000 0.01546 0.01671 1.69499 A22 2.03040 -0.00004 0.00000 -0.00500 -0.00548 2.02493 A23 1.63929 -0.00003 0.00000 0.02263 0.02055 1.65985 A24 1.70703 0.00023 0.00000 0.00959 0.01021 1.71724 A25 1.98146 0.00014 0.00000 0.00007 -0.00221 1.97924 A26 1.90673 -0.00016 0.00000 -0.00486 -0.00475 1.90198 A27 1.91054 0.00017 0.00000 0.01381 0.01698 1.92753 A28 1.88023 -0.00007 0.00000 -0.00727 -0.00590 1.87433 A29 1.92904 -0.00036 0.00000 -0.01135 -0.01340 1.91564 A30 1.85095 0.00028 0.00000 0.00994 0.00958 1.86053 A31 1.69684 -0.00047 0.00000 0.03095 0.02788 1.72472 A32 1.77694 0.00069 0.00000 -0.02355 -0.02717 1.74977 A33 1.90299 0.00003 0.00000 -0.00143 -0.00178 1.90122 A34 2.35093 0.00009 0.00000 0.00150 0.00167 2.35260 A35 2.02909 -0.00011 0.00000 0.00002 0.00019 2.02928 A36 1.74556 -0.00056 0.00000 0.00279 0.00342 1.74897 A37 1.88829 0.00032 0.00000 -0.00699 -0.00770 1.88060 A38 1.58074 -0.00036 0.00000 -0.03166 -0.03180 1.54894 A39 1.86506 0.00010 0.00000 0.00381 0.00388 1.86894 A40 2.09625 0.00023 0.00000 0.00206 0.00272 2.09897 A41 2.18631 0.00000 0.00000 0.01508 0.01380 2.20010 A42 1.86427 -0.00029 0.00000 0.01039 0.00892 1.87320 A43 1.80611 -0.00044 0.00000 -0.06251 -0.06227 1.74384 A44 1.49529 0.00057 0.00000 0.06823 0.06828 1.56357 A45 1.86991 0.00001 0.00000 -0.00433 -0.00401 1.86590 A46 2.19772 0.00043 0.00000 0.00280 -0.00024 2.19748 A47 2.11120 -0.00041 0.00000 -0.01064 -0.00817 2.10303 A48 1.90210 -0.00013 0.00000 0.00006 -0.00045 1.90165 A49 2.35435 -0.00010 0.00000 -0.00315 -0.00309 2.35126 A50 2.02671 0.00023 0.00000 0.00287 0.00292 2.02963 A51 1.88447 -0.00001 0.00000 0.00269 0.00240 1.88687 A52 1.83704 0.00047 0.00000 -0.00948 -0.01392 1.82312 A53 1.83242 -0.00099 0.00000 -0.01419 -0.02005 1.81237 D1 0.65432 -0.00012 0.00000 -0.07009 -0.07086 0.58347 D2 -2.87671 -0.00017 0.00000 -0.08242 -0.08242 -2.95913 D3 -1.11217 -0.00010 0.00000 -0.07094 -0.07148 -1.18365 D4 2.81902 -0.00008 0.00000 -0.07335 -0.07369 2.74533 D5 -0.71201 -0.00013 0.00000 -0.08568 -0.08525 -0.79727 D6 1.05252 -0.00006 0.00000 -0.07420 -0.07432 0.97820 D7 -1.44678 -0.00010 0.00000 -0.07641 -0.07686 -1.52364 D8 1.30538 -0.00015 0.00000 -0.08874 -0.08843 1.21695 D9 3.06991 -0.00008 0.00000 -0.07727 -0.07749 2.99243 D10 -0.13042 0.00017 0.00000 0.11897 0.11909 -0.01133 D11 -2.22925 0.00028 0.00000 0.13163 0.13134 -2.09791 D12 2.03417 -0.00006 0.00000 0.11474 0.11293 2.14710 D13 -2.29237 -0.00004 0.00000 0.11296 0.11467 -2.17770 D14 1.89199 0.00007 0.00000 0.12562 0.12692 2.01891 D15 -0.12778 -0.00028 0.00000 0.10873 0.10851 -0.01927 D16 1.95523 0.00005 0.00000 0.12252 0.12296 2.07819 D17 -0.14360 0.00017 0.00000 0.13518 0.13521 -0.00838 D18 -2.16337 -0.00018 0.00000 0.11829 0.11680 -2.04656 D19 -0.68496 0.00032 0.00000 0.09552 0.09651 -0.58845 D20 1.51105 0.00023 0.00000 0.09871 0.09775 1.60880 D21 -2.71113 0.00029 0.00000 0.09559 0.09592 -2.61521 D22 -0.59440 -0.00014 0.00000 -0.00900 -0.00813 -0.60253 D23 2.69470 0.00027 0.00000 0.02052 0.02141 2.71611 D24 2.94943 -0.00003 0.00000 0.00640 0.00654 2.95598 D25 -0.04464 0.00038 0.00000 0.03592 0.03608 -0.00857 D26 1.15813 -0.00008 0.00000 -0.00789 -0.00886 1.14927 D27 -1.83595 0.00033 0.00000 0.02163 0.02067 -1.81528 D28 3.10293 -0.00011 0.00000 -0.05009 -0.05000 3.05293 D29 1.15524 -0.00009 0.00000 -0.05322 -0.05323 1.10201 D30 -1.07294 -0.00002 0.00000 -0.05435 -0.05336 -1.12630 D31 1.00233 -0.00014 0.00000 -0.05837 -0.05814 0.94418 D32 -0.94537 -0.00011 0.00000 -0.06151 -0.06137 -1.00674 D33 3.10964 -0.00005 0.00000 -0.06264 -0.06151 3.04813 D34 -1.12059 -0.00022 0.00000 -0.06073 -0.06092 -1.18151 D35 -3.06829 -0.00020 0.00000 -0.06386 -0.06415 -3.13243 D36 0.98672 -0.00013 0.00000 -0.06499 -0.06428 0.92244 D37 -0.02885 0.00013 0.00000 0.02692 0.02697 -0.00188 D38 -3.01642 0.00033 0.00000 0.04991 0.04971 -2.96671 D39 2.96553 -0.00022 0.00000 -0.00196 -0.00181 2.96372 D40 -0.02204 -0.00003 0.00000 0.02103 0.02093 -0.00111 D41 0.57040 -0.00009 0.00000 0.03079 0.02968 0.60008 D42 -2.93673 -0.00032 0.00000 -0.02386 -0.02445 -2.96118 D43 -1.14487 -0.00003 0.00000 -0.00262 -0.00162 -1.14648 D44 -2.72530 -0.00033 0.00000 0.00698 0.00598 -2.71931 D45 0.05076 -0.00056 0.00000 -0.04768 -0.04814 0.00261 D46 1.84262 -0.00027 0.00000 -0.02644 -0.02531 1.81731 D47 -0.46030 -0.00004 0.00000 -0.10667 -0.10610 -0.56641 D48 1.65345 -0.00020 0.00000 -0.11787 -0.11755 1.53590 D49 -2.61481 -0.00010 0.00000 -0.11617 -0.11650 -2.73132 D50 3.03464 0.00015 0.00000 -0.05536 -0.05557 2.97908 D51 -1.13478 -0.00002 0.00000 -0.06655 -0.06702 -1.20180 D52 0.88014 0.00009 0.00000 -0.06486 -0.06597 0.81417 D53 1.27691 -0.00008 0.00000 -0.07704 -0.07674 1.20017 D54 -2.89252 -0.00025 0.00000 -0.08824 -0.08819 -2.98071 D55 -0.87760 -0.00014 0.00000 -0.08654 -0.08714 -0.96474 D56 1.06333 -0.00033 0.00000 -0.06237 -0.06273 1.00060 D57 -0.90702 -0.00005 0.00000 -0.03474 -0.03553 -0.94256 D58 -3.01584 0.00026 0.00000 -0.03631 -0.03724 -3.05308 D59 -1.05595 -0.00019 0.00000 -0.05411 -0.05446 -1.11042 D60 -3.02631 0.00010 0.00000 -0.02648 -0.02726 -3.05357 D61 1.14806 0.00041 0.00000 -0.02804 -0.02897 1.11909 D62 -3.10272 -0.00017 0.00000 -0.05472 -0.05464 3.12582 D63 1.21011 0.00011 0.00000 -0.02709 -0.02744 1.18267 D64 -0.89870 0.00042 0.00000 -0.02866 -0.02915 -0.92786 D65 -1.70374 0.00021 0.00000 0.09868 0.09999 -1.60376 D66 0.49126 0.00026 0.00000 0.10066 0.09974 0.59100 D67 2.52443 0.00015 0.00000 0.09187 0.09128 2.61571 D68 -0.19644 -0.00056 0.00000 -0.14964 -0.15044 -0.34688 D69 0.51116 -0.00050 0.00000 -0.17991 -0.17712 0.33404 D70 -1.96946 -0.00024 0.00000 0.02580 0.02621 -1.94324 D71 -0.00371 -0.00009 0.00000 0.02050 0.02042 0.01671 D72 2.62864 0.00046 0.00000 0.06102 0.06106 2.68970 D73 1.15097 0.00033 0.00000 0.03206 0.03238 1.18334 D74 3.11672 0.00049 0.00000 0.02675 0.02658 -3.13989 D75 -0.53412 0.00104 0.00000 0.06728 0.06722 -0.46690 D76 0.01582 0.00003 0.00000 -0.03550 -0.03547 -0.01965 D77 -3.10899 -0.00043 0.00000 -0.04049 -0.04037 3.13382 D78 -0.06966 0.00027 0.00000 0.07221 0.07268 0.00302 D79 1.85665 -0.00035 0.00000 0.00401 0.00445 1.86110 D80 -1.76236 -0.00042 0.00000 -0.02527 -0.02367 -1.78604 D81 -1.93555 0.00073 0.00000 0.07030 0.07035 -1.86520 D82 -0.00924 0.00011 0.00000 0.00210 0.00213 -0.00712 D83 2.65493 0.00004 0.00000 -0.02718 -0.02600 2.62893 D84 1.74886 0.00005 0.00000 0.03223 0.03108 1.77994 D85 -2.60802 -0.00057 0.00000 -0.03597 -0.03714 -2.64516 D86 0.05616 -0.00063 0.00000 -0.06525 -0.06527 -0.00911 D87 0.59458 0.00032 0.00000 0.08257 0.08222 0.67680 D88 2.37364 -0.00052 0.00000 0.06726 0.06766 2.44130 D89 -1.37620 0.00019 0.00000 0.11117 0.11257 -1.26364 D90 1.98558 -0.00060 0.00000 -0.04126 -0.04141 1.94417 D91 -1.16508 -0.00047 0.00000 -0.07346 -0.07370 -1.23878 D92 0.01932 -0.00010 0.00000 -0.02403 -0.02401 -0.00469 D93 -3.13133 0.00004 0.00000 -0.05623 -0.05631 3.09555 D94 -2.67340 -0.00030 0.00000 -0.00082 -0.00025 -2.67365 D95 0.45913 -0.00017 0.00000 -0.03302 -0.03255 0.42658 D96 -0.75669 0.00038 0.00000 0.08877 0.08819 -0.66850 D97 1.12240 0.00050 0.00000 0.15234 0.15081 1.27320 D98 -2.55677 0.00057 0.00000 0.12161 0.12063 -2.43613 D99 -0.02160 0.00005 0.00000 0.03678 0.03680 0.01520 D100 3.12715 -0.00006 0.00000 0.06222 0.06242 -3.09361 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.277185 0.001800 NO RMS Displacement 0.055588 0.001200 NO Predicted change in Energy=-1.152608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387275 0.813098 0.491301 2 6 0 -1.261333 1.376012 -0.300035 3 6 0 -0.814438 0.704985 -1.437260 4 6 0 -0.848794 -0.682762 -1.432882 5 6 0 -1.325593 -1.325397 -0.291813 6 6 0 -2.418430 -0.706338 0.503043 7 1 0 -1.088574 2.459374 -0.194883 8 1 0 -2.358958 1.202603 1.542587 9 1 0 -3.342976 1.198913 0.038174 10 1 0 -0.357065 -1.251513 -2.235589 11 1 0 -1.209056 -2.416005 -0.186112 12 1 0 -3.393427 -1.055676 0.063470 13 1 0 -2.385807 -1.090496 1.555851 14 1 0 -0.294539 1.244322 -2.242655 15 6 0 1.484685 1.103327 0.252260 16 6 0 0.275572 0.698367 1.022806 17 6 0 0.243538 -0.713477 1.032656 18 6 0 1.429739 -1.179673 0.258144 19 8 0 2.144965 -0.055666 -0.205396 20 1 0 -0.131153 1.355539 1.793443 21 1 0 -0.186918 -1.339861 1.819233 22 8 0 1.905057 -2.272535 -0.011582 23 8 0 1.988288 2.171366 -0.060140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486886 0.000000 3 C 2.490954 1.394013 0.000000 4 C 2.882187 2.385808 1.388179 0.000000 5 C 2.512688 2.702185 2.386583 1.393684 0.000000 6 C 1.519801 2.513959 2.886070 2.492412 1.486379 7 H 2.206286 1.102078 2.167149 3.385728 3.793424 8 H 1.121481 2.151769 3.393030 3.832573 3.289932 9 H 1.125852 2.116362 2.968902 3.453354 3.248210 10 H 3.977474 3.386437 2.162036 1.099824 2.172963 11 H 3.503455 3.794088 3.385509 2.165261 1.101898 12 H 2.165110 3.254393 3.464578 2.975449 2.115399 13 H 2.181042 3.285182 3.827750 3.385437 2.143151 14 H 3.469872 2.173892 1.099928 2.162542 3.387081 15 C 3.890174 2.814250 2.880820 3.387469 3.753982 16 C 2.717797 2.138034 2.690742 3.033500 2.896131 17 C 3.089446 2.899425 3.038393 2.696852 2.142624 18 C 4.312203 3.752993 3.385655 2.880659 2.813457 19 O 4.667048 3.696149 3.294563 3.295840 3.696546 20 H 2.660809 2.379154 3.365641 3.883150 3.600333 21 H 3.352642 3.608550 3.896142 3.383210 2.398605 22 O 5.310192 4.839538 4.277130 3.482983 3.378269 23 O 4.614600 3.354127 3.449929 4.251999 4.823155 6 7 8 9 10 6 C 0.000000 7 H 3.503905 0.000000 8 H 2.174453 2.492419 0.000000 9 H 2.168150 2.593339 1.797655 0.000000 10 H 3.470813 4.297705 4.929997 4.482215 0.000000 11 H 2.204649 4.876875 4.171930 4.203754 2.506449 12 H 1.125114 4.211256 2.890976 2.255296 3.813596 13 H 1.121181 4.165269 2.293295 2.908765 4.303108 14 H 3.981815 2.510022 4.311801 3.807521 2.496628 15 C 4.309535 2.942867 4.055662 4.833352 3.889307 16 C 3.082369 2.538663 2.732248 3.783377 3.849597 17 C 2.714150 3.653541 3.271754 4.184413 3.366249 18 C 3.884897 4.448573 4.656099 5.337122 3.068637 19 O 4.663671 4.096500 4.992395 5.634784 3.436843 20 H 3.338878 2.467498 2.247094 3.663510 4.804254 21 H 2.667087 4.393614 3.355356 4.424732 4.059352 22 O 4.627132 5.602356 5.716105 6.292479 3.332551 23 O 5.293157 3.093248 4.733475 5.420121 4.685014 11 12 13 14 15 11 H 0.000000 12 H 2.585394 0.000000 13 H 2.485186 1.801031 0.000000 14 H 4.296942 4.495700 4.924777 0.000000 15 C 4.453550 5.337876 4.636046 3.067592 0.000000 16 C 3.655806 4.178343 3.250709 3.359514 1.489862 17 C 2.548338 3.779410 2.707274 3.853592 2.334575 18 C 2.947731 4.828685 4.031177 3.886243 2.283669 19 O 4.101345 5.634367 4.969986 3.433886 1.410206 20 H 4.393752 4.410125 3.335117 4.040934 2.247174 21 H 2.494847 3.666765 2.228601 4.815447 3.349453 22 O 3.122298 5.436940 4.718641 4.710011 3.412151 23 O 5.593107 6.276300 5.690683 3.291516 1.221440 16 17 18 19 20 16 C 0.000000 17 C 1.412241 0.000000 18 C 2.333204 1.491402 0.000000 19 O 2.360439 2.362395 1.410606 0.000000 20 H 1.091413 2.236072 3.349751 3.341791 0.000000 21 H 2.236642 1.093779 2.253051 3.344542 2.696101 22 O 3.542801 2.506341 1.221895 2.238220 4.535107 23 O 2.505173 3.544104 3.412146 2.237256 2.931445 21 22 23 21 H 0.000000 22 O 2.932256 0.000000 23 O 4.537872 4.444946 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 -2.403899 -0.746151 -0.510927 2 6 0 -1.298962 -1.348206 0.281206 3 6 0 -0.840962 -0.701693 1.428171 4 6 0 -0.836997 0.686444 1.438301 5 6 0 -1.288630 1.353885 0.301241 6 6 0 -2.393055 0.773606 -0.506745 7 1 0 -1.155488 -2.434775 0.165621 8 1 0 -2.379659 -1.125301 -1.566094 9 1 0 -3.372739 -1.110101 -0.067719 10 1 0 -0.334876 1.232975 2.249960 11 1 0 -1.141385 2.441897 0.207820 12 1 0 -3.360819 1.145163 -0.069411 13 1 0 -2.343161 1.167678 -1.555203 14 1 0 -0.341264 -1.263572 2.230938 15 6 0 1.456985 -1.145803 -0.251510 16 6 0 0.264422 -0.699550 -1.025034 17 6 0 0.271407 0.712665 -1.020106 18 6 0 1.465072 1.137781 -0.233517 19 8 0 2.146062 -0.010347 0.222404 20 1 0 -0.155372 -1.337150 -1.805048 21 1 0 -0.136602 1.358885 -1.802591 22 8 0 1.968632 2.214209 0.050659 23 8 0 1.928941 -2.230558 0.052593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604203 0.8629145 0.6532058 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 469.1619041272 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010411 -0.004233 -0.000594 Ang= -1.29 deg. 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) = -0.514465760972E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003343796 0.000936362 0.001791740 2 6 0.003735331 0.003297642 0.005273670 3 6 0.002128435 0.002680863 -0.004520451 4 6 0.002214487 -0.002765751 -0.004644363 5 6 0.003978737 -0.003738447 0.004984352 6 6 -0.002837469 -0.000872446 0.000523680 7 1 0.000129597 0.000682966 -0.000491216 8 1 0.000460337 0.000434487 0.000684659 9 1 -0.000614615 0.000017913 -0.000160680 10 1 -0.000229689 -0.001012129 -0.000734836 11 1 0.000404034 -0.000789493 -0.000142379 12 1 -0.001090501 -0.000386224 0.000128671 13 1 -0.000535991 0.000372212 0.001140935 14 1 -0.000204777 0.000988061 -0.000620575 15 6 -0.000564074 -0.001105380 -0.002102554 16 6 -0.001836342 0.003596460 -0.002993596 17 6 -0.002405526 -0.003844842 -0.005021843 18 6 0.002329040 0.000295907 0.003355691 19 8 -0.000851350 -0.000445537 0.000692978 20 1 0.000437128 0.000212360 0.002197198 21 1 0.000878221 0.000324237 0.000071947 22 8 -0.001879842 0.003151192 -0.000581643 23 8 -0.000301376 -0.002030414 0.001168616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273670 RMS 0.002178107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005719783 RMS 0.001128446 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05965 0.00110 0.00786 0.01218 0.01489 Eigenvalues --- 0.01744 0.02154 0.02257 0.02399 0.02525 Eigenvalues --- 0.02736 0.03110 0.03250 0.03524 0.03665 Eigenvalues --- 0.03867 0.03955 0.04079 0.04870 0.05130 Eigenvalues --- 0.05186 0.05432 0.05995 0.06631 0.06783 Eigenvalues --- 0.07024 0.07156 0.07509 0.08422 0.08956 Eigenvalues --- 0.09829 0.10847 0.11287 0.14105 0.15630 Eigenvalues --- 0.15735 0.17030 0.19780 0.24976 0.25002 Eigenvalues --- 0.25682 0.26194 0.29315 0.29438 0.30250 Eigenvalues --- 0.30876 0.30916 0.31293 0.32617 0.33201 Eigenvalues --- 0.33351 0.33444 0.33465 0.33577 0.33634 Eigenvalues --- 0.36095 0.41480 0.42842 0.44146 0.44885 Eigenvalues --- 0.52864 0.95545 0.96191 Eigenvectors required to have negative eigenvalues: R7 R14 D83 D85 D22 1 0.54749 0.49547 0.14164 -0.13417 0.13381 D80 D84 D1 D75 D72 1 0.12595 -0.12544 -0.12360 0.12240 0.12184 RFO step: Lambda0=5.228590136D-04 Lambda=-6.22311545D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00782289 RMS(Int)= 0.00006298 Iteration 2 RMS(Cart)= 0.00005543 RMS(Int)= 0.00003643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80981 0.00438 0.00000 0.00640 0.00643 2.81623 R2 2.87201 0.00338 0.00000 0.00539 0.00539 2.87740 R3 2.11929 0.00062 0.00000 0.00180 0.00182 2.12111 R4 2.12755 0.00059 0.00000 0.00063 0.00063 2.12818 R5 2.63430 0.00572 0.00000 -0.00261 -0.00259 2.63172 R6 2.08263 0.00064 0.00000 0.00026 0.00026 2.08289 R7 4.04030 -0.00185 0.00000 0.06106 0.06103 4.10133 R8 2.62328 0.00535 0.00000 0.01797 0.01799 2.64127 R9 2.07856 0.00084 0.00000 0.00122 0.00122 2.07979 R10 2.63368 0.00571 0.00000 -0.00112 -0.00113 2.63255 R11 2.07837 0.00096 0.00000 0.00151 0.00151 2.07988 R12 2.80885 0.00481 0.00000 0.00927 0.00922 2.81807 R13 2.08229 0.00081 0.00000 0.00119 0.00119 2.08348 R14 4.04897 -0.00217 0.00000 0.03013 0.03012 4.07909 R15 2.12616 0.00101 0.00000 0.00191 0.00191 2.12806 R16 2.11872 0.00046 0.00000 0.00276 0.00275 2.12147 R17 4.24639 -0.00018 0.00000 0.00148 0.00148 4.24787 R18 4.21145 0.00011 0.00000 -0.01188 -0.01185 4.19960 R19 2.81543 -0.00122 0.00000 -0.00117 -0.00118 2.81425 R20 2.66490 -0.00124 0.00000 -0.00215 -0.00217 2.66274 R21 2.30819 -0.00220 0.00000 -0.00153 -0.00153 2.30665 R22 2.66875 0.00213 0.00000 -0.00745 -0.00747 2.66128 R23 2.06247 0.00151 0.00000 0.00299 0.00299 2.06546 R24 2.81834 -0.00223 0.00000 -0.00376 -0.00375 2.81459 R25 2.06694 -0.00020 0.00000 -0.00164 -0.00163 2.06531 R26 2.66566 -0.00165 0.00000 -0.00361 -0.00361 2.66205 R27 2.30905 -0.00342 0.00000 -0.00268 -0.00268 2.30637 A1 1.98027 0.00007 0.00000 0.00241 0.00238 1.98265 A2 1.92654 -0.00036 0.00000 -0.00422 -0.00420 1.92235 A3 1.87430 0.00021 0.00000 0.00134 0.00135 1.87566 A4 1.91825 -0.00001 0.00000 0.00004 0.00004 1.91829 A5 1.90531 0.00006 0.00000 -0.00193 -0.00193 1.90338 A6 1.85428 0.00004 0.00000 0.00242 0.00242 1.85670 A7 2.08828 0.00036 0.00000 0.00539 0.00525 2.09353 A8 2.02649 0.00023 0.00000 0.00423 0.00414 2.03062 A9 1.66600 -0.00048 0.00000 -0.00920 -0.00918 1.65682 A10 2.09529 -0.00067 0.00000 0.00057 0.00044 2.09572 A11 1.69283 0.00004 0.00000 -0.01035 -0.01031 1.68252 A12 1.71111 0.00068 0.00000 -0.00553 -0.00553 1.70558 A13 2.06089 -0.00050 0.00000 0.00261 0.00260 2.06349 A14 2.10929 -0.00032 0.00000 -0.00196 -0.00199 2.10730 A15 2.09924 0.00079 0.00000 0.00102 0.00100 2.10024 A16 2.06237 -0.00083 0.00000 0.00082 0.00079 2.06316 A17 2.09856 0.00092 0.00000 0.00177 0.00177 2.10033 A18 2.10839 -0.00011 0.00000 -0.00121 -0.00121 2.10718 A19 2.09130 0.00030 0.00000 0.00240 0.00235 2.09365 A20 2.09294 -0.00055 0.00000 -0.00012 -0.00015 2.09279 A21 1.69499 0.00008 0.00000 -0.00428 -0.00426 1.69073 A22 2.02493 0.00021 0.00000 0.00366 0.00361 2.02854 A23 1.65985 -0.00053 0.00000 -0.00478 -0.00477 1.65508 A24 1.71724 0.00054 0.00000 -0.00550 -0.00550 1.71174 A25 1.97924 0.00017 0.00000 0.00249 0.00249 1.98173 A26 1.90198 0.00026 0.00000 0.00222 0.00220 1.90418 A27 1.92753 -0.00044 0.00000 -0.00971 -0.00968 1.91785 A28 1.87433 0.00030 0.00000 0.00242 0.00240 1.87673 A29 1.91564 -0.00014 0.00000 0.00541 0.00537 1.92101 A30 1.86053 -0.00015 0.00000 -0.00281 -0.00282 1.85771 A31 1.72472 -0.00012 0.00000 0.01293 0.01294 1.73766 A32 1.74977 -0.00071 0.00000 0.00026 0.00021 1.74998 A33 1.90122 0.00040 0.00000 0.00163 0.00155 1.90277 A34 2.35260 0.00004 0.00000 -0.00041 -0.00051 2.35209 A35 2.02928 -0.00043 0.00000 -0.00091 -0.00101 2.02827 A36 1.74897 -0.00024 0.00000 -0.00225 -0.00225 1.74673 A37 1.88060 0.00072 0.00000 -0.00387 -0.00389 1.87671 A38 1.54894 0.00025 0.00000 -0.00642 -0.00640 1.54254 A39 1.86894 -0.00082 0.00000 -0.00133 -0.00135 1.86759 A40 2.09897 0.00084 0.00000 0.00307 0.00302 2.10199 A41 2.20010 -0.00034 0.00000 0.00494 0.00491 2.20501 A42 1.87320 0.00103 0.00000 0.00494 0.00493 1.87813 A43 1.74384 -0.00010 0.00000 0.00419 0.00415 1.74799 A44 1.56357 0.00003 0.00000 -0.01481 -0.01479 1.54878 A45 1.86590 -0.00040 0.00000 0.00132 0.00132 1.86722 A46 2.19748 -0.00045 0.00000 0.00329 0.00326 2.20074 A47 2.10303 0.00040 0.00000 -0.00100 -0.00100 2.10203 A48 1.90165 0.00071 0.00000 0.00144 0.00136 1.90301 A49 2.35126 0.00003 0.00000 0.00041 0.00023 2.35150 A50 2.02963 -0.00071 0.00000 -0.00080 -0.00097 2.02866 A51 1.88687 0.00011 0.00000 -0.00282 -0.00277 1.88410 A52 1.82312 0.00008 0.00000 0.00218 0.00215 1.82527 A53 1.81237 0.00063 0.00000 0.01294 0.01289 1.82527 D1 0.58347 0.00048 0.00000 -0.01856 -0.01860 0.56486 D2 -2.95913 0.00009 0.00000 0.00813 0.00815 -2.95097 D3 -1.18365 0.00066 0.00000 -0.00207 -0.00209 -1.18574 D4 2.74533 0.00024 0.00000 -0.01998 -0.02004 2.72529 D5 -0.79727 -0.00016 0.00000 0.00671 0.00672 -0.79055 D6 0.97820 0.00041 0.00000 -0.00349 -0.00352 0.97468 D7 -1.52364 0.00022 0.00000 -0.01856 -0.01860 -1.54224 D8 1.21695 -0.00018 0.00000 0.00813 0.00815 1.22511 D9 2.99243 0.00039 0.00000 -0.00207 -0.00209 2.99034 D10 -0.01133 0.00011 0.00000 0.00441 0.00441 -0.00692 D11 -2.09791 -0.00056 0.00000 -0.00177 -0.00178 -2.09968 D12 2.14710 -0.00028 0.00000 0.00589 0.00586 2.15295 D13 -2.17770 0.00055 0.00000 0.00816 0.00815 -2.16955 D14 2.01891 -0.00012 0.00000 0.00197 0.00197 2.02088 D15 -0.01927 0.00016 0.00000 0.00963 0.00960 -0.00968 D16 2.07819 0.00047 0.00000 0.00632 0.00632 2.08452 D17 -0.00838 -0.00020 0.00000 0.00014 0.00013 -0.00825 D18 -2.04656 0.00008 0.00000 0.00780 0.00776 -2.03880 D19 -0.58845 0.00012 0.00000 -0.00673 -0.00673 -0.59518 D20 1.60880 -0.00006 0.00000 -0.00663 -0.00665 1.60215 D21 -2.61521 0.00003 0.00000 -0.00753 -0.00755 -2.62276 D22 -0.60253 -0.00038 0.00000 0.01916 0.01918 -0.58335 D23 2.71611 -0.00030 0.00000 0.00843 0.00846 2.72457 D24 2.95598 -0.00020 0.00000 -0.00950 -0.00949 2.94649 D25 -0.00857 -0.00011 0.00000 -0.02022 -0.02021 -0.02877 D26 1.14927 -0.00085 0.00000 0.00337 0.00336 1.15262 D27 -1.81528 -0.00076 0.00000 -0.00736 -0.00736 -1.82264 D28 3.05293 -0.00084 0.00000 -0.00382 -0.00381 3.04913 D29 1.10201 -0.00007 0.00000 -0.00017 -0.00016 1.10185 D30 -1.12630 0.00005 0.00000 -0.00213 -0.00214 -1.12844 D31 0.94418 -0.00111 0.00000 -0.00559 -0.00561 0.93858 D32 -1.00674 -0.00035 0.00000 -0.00194 -0.00196 -1.00870 D33 3.04813 -0.00023 0.00000 -0.00391 -0.00394 3.04419 D34 -1.18151 -0.00058 0.00000 -0.00240 -0.00240 -1.18390 D35 -3.13243 0.00019 0.00000 0.00125 0.00125 -3.13118 D36 0.92244 0.00030 0.00000 -0.00071 -0.00073 0.92171 D37 -0.00188 0.00004 0.00000 -0.00434 -0.00432 -0.00620 D38 -2.96671 0.00020 0.00000 -0.01294 -0.01295 -2.97966 D39 2.96372 -0.00016 0.00000 0.00601 0.00604 2.96976 D40 -0.00111 0.00000 0.00000 -0.00260 -0.00259 -0.00370 D41 0.60008 0.00031 0.00000 -0.01110 -0.01111 0.58897 D42 -2.96118 0.00028 0.00000 0.00577 0.00574 -2.95544 D43 -1.14648 0.00082 0.00000 -0.00345 -0.00346 -1.14995 D44 -2.71931 0.00026 0.00000 -0.00213 -0.00212 -2.72144 D45 0.00261 0.00022 0.00000 0.01474 0.01473 0.01734 D46 1.81731 0.00076 0.00000 0.00552 0.00553 1.82283 D47 -0.56641 -0.00070 0.00000 0.00984 0.00984 -0.55656 D48 1.53590 -0.00005 0.00000 0.01582 0.01582 1.55172 D49 -2.73132 -0.00014 0.00000 0.01662 0.01660 -2.71471 D50 2.97908 -0.00048 0.00000 -0.00553 -0.00554 2.97353 D51 -1.20180 0.00016 0.00000 0.00045 0.00043 -1.20137 D52 0.81417 0.00007 0.00000 0.00125 0.00122 0.81538 D53 1.20017 -0.00086 0.00000 0.00245 0.00246 1.20263 D54 -2.98071 -0.00021 0.00000 0.00842 0.00843 -2.97228 D55 -0.96474 -0.00030 0.00000 0.00922 0.00922 -0.95552 D56 1.00060 0.00046 0.00000 0.00051 0.00049 1.00109 D57 -0.94256 0.00062 0.00000 -0.00414 -0.00419 -0.94675 D58 -3.05308 0.00022 0.00000 -0.00056 -0.00062 -3.05370 D59 -1.11042 0.00024 0.00000 -0.00022 -0.00023 -1.11065 D60 -3.05357 0.00040 0.00000 -0.00488 -0.00492 -3.05848 D61 1.11909 0.00000 0.00000 -0.00130 -0.00135 1.11774 D62 3.12582 0.00004 0.00000 -0.00200 -0.00199 3.12383 D63 1.18267 0.00020 0.00000 -0.00665 -0.00668 1.17599 D64 -0.92786 -0.00020 0.00000 -0.00308 -0.00311 -0.93096 D65 -1.60376 -0.00012 0.00000 -0.00882 -0.00877 -1.61253 D66 0.59100 -0.00031 0.00000 -0.00865 -0.00863 0.58237 D67 2.61571 -0.00011 0.00000 -0.00460 -0.00462 2.61109 D68 -0.34688 0.00043 0.00000 -0.00514 -0.00511 -0.35199 D69 0.33404 0.00006 0.00000 0.02165 0.02169 0.35573 D70 -1.94324 -0.00064 0.00000 -0.00905 -0.00904 -1.95229 D71 0.01671 -0.00022 0.00000 -0.01463 -0.01463 0.00208 D72 2.68970 -0.00098 0.00000 -0.00082 -0.00081 2.68888 D73 1.18334 0.00020 0.00000 0.01840 0.01840 1.20174 D74 -3.13989 0.00063 0.00000 0.01282 0.01282 -3.12707 D75 -0.46690 -0.00013 0.00000 0.02663 0.02663 -0.44027 D76 -0.01965 -0.00018 0.00000 0.01006 0.01006 -0.00959 D77 3.13382 -0.00085 0.00000 -0.01166 -0.01166 3.12216 D78 0.00302 0.00003 0.00000 0.00095 0.00096 0.00398 D79 1.86110 0.00017 0.00000 0.00822 0.00822 1.86932 D80 -1.78604 -0.00062 0.00000 0.01498 0.01500 -1.77103 D81 -1.86520 0.00036 0.00000 0.00569 0.00569 -1.85950 D82 -0.00712 0.00050 0.00000 0.01297 0.01295 0.00584 D83 2.62893 -0.00029 0.00000 0.01973 0.01974 2.64867 D84 1.77994 0.00078 0.00000 -0.00834 -0.00836 1.77158 D85 -2.64516 0.00092 0.00000 -0.00106 -0.00110 -2.64626 D86 -0.00911 0.00013 0.00000 0.00570 0.00568 -0.00343 D87 0.67680 0.00083 0.00000 0.00004 0.00001 0.67681 D88 2.44130 0.00077 0.00000 -0.00608 -0.00612 2.43518 D89 -1.26364 -0.00018 0.00000 0.00862 0.00864 -1.25500 D90 1.94417 0.00033 0.00000 0.00018 0.00018 1.94436 D91 -1.23878 0.00105 0.00000 0.03383 0.03384 -1.20494 D92 -0.00469 -0.00062 0.00000 -0.00727 -0.00727 -0.01196 D93 3.09555 0.00010 0.00000 0.02639 0.02638 3.12193 D94 -2.67365 0.00039 0.00000 -0.01503 -0.01502 -2.68868 D95 0.42658 0.00111 0.00000 0.01862 0.01863 0.44521 D96 -0.66850 -0.00118 0.00000 -0.01020 -0.01025 -0.67874 D97 1.27320 0.00001 0.00000 -0.01452 -0.01458 1.25862 D98 -2.43613 -0.00112 0.00000 -0.00610 -0.00615 -2.44228 D99 0.01520 0.00049 0.00000 -0.00196 -0.00196 0.01324 D100 -3.09361 -0.00009 0.00000 -0.02865 -0.02863 -3.12225 Item Value Threshold Converged? Maximum Force 0.005720 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.027451 0.001800 NO RMS Displacement 0.007822 0.001200 NO Predicted change in Energy=-5.054839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394573 0.813889 0.490014 2 6 0 -1.275859 1.383993 -0.312740 3 6 0 -0.817087 0.710804 -1.442255 4 6 0 -0.847921 -0.686548 -1.437083 5 6 0 -1.328962 -1.330413 -0.299220 6 6 0 -2.421894 -0.708471 0.502360 7 1 0 -1.098357 2.466448 -0.204732 8 1 0 -2.353621 1.203996 1.541689 9 1 0 -3.357149 1.195330 0.047022 10 1 0 -0.357320 -1.256444 -2.240765 11 1 0 -1.204768 -2.420518 -0.190524 12 1 0 -3.400953 -1.062964 0.073489 13 1 0 -2.384435 -1.082481 1.560200 14 1 0 -0.298978 1.252381 -2.248185 15 6 0 1.491443 1.099323 0.253429 16 6 0 0.285500 0.697110 1.029153 17 6 0 0.250399 -0.710727 1.035323 18 6 0 1.439423 -1.178924 0.270221 19 8 0 2.156985 -0.059177 -0.194212 20 1 0 -0.125538 1.358578 1.796059 21 1 0 -0.191489 -1.340346 1.811711 22 8 0 1.900350 -2.271996 -0.016667 23 8 0 2.002313 2.165662 -0.049666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490287 0.000000 3 C 2.496548 1.392644 0.000000 4 C 2.890873 2.394664 1.397701 0.000000 5 C 2.521200 2.714959 2.394809 1.393088 0.000000 6 C 1.522655 2.521149 2.893315 2.497861 1.491256 7 H 2.212193 1.102216 2.166302 3.394524 3.805031 8 H 1.122443 2.152412 3.392358 3.835931 3.295770 9 H 1.126185 2.120563 2.984061 3.469906 3.257729 10 H 3.986707 3.396013 2.172342 1.100625 2.172361 11 H 3.512856 3.807138 3.394452 2.165156 1.102528 12 H 2.169994 3.263863 3.481393 2.990233 2.122166 13 H 2.177526 3.289429 3.832386 3.391363 2.152426 14 H 3.475850 2.171996 1.100576 2.172250 3.395608 15 C 3.903660 2.838934 2.890606 3.394082 3.763472 16 C 2.736257 2.170330 2.706242 3.046551 2.912372 17 C 3.101240 2.921403 3.049372 2.705491 2.158564 18 C 4.326562 3.779041 3.405214 2.896423 2.830401 19 O 4.684772 3.725750 3.315960 3.311765 3.711994 20 H 2.674127 2.402274 3.374096 3.893274 3.615120 21 H 3.352788 3.620936 3.897035 3.378316 2.397910 22 O 5.312793 4.852033 4.279469 3.476237 3.375629 23 O 4.631538 3.380329 3.464814 4.264254 4.835515 6 7 8 9 10 6 C 0.000000 7 H 3.511672 0.000000 8 H 2.177704 2.493884 0.000000 9 H 2.169445 2.604085 1.800325 0.000000 10 H 3.476705 4.307493 4.934160 4.499348 0.000000 11 H 2.211920 4.888145 4.178220 4.214680 2.505339 12 H 1.126123 4.223282 2.896829 2.258874 3.828434 13 H 1.122636 4.166999 2.286759 2.902465 4.311240 14 H 3.989639 2.507722 4.311270 3.824087 2.509514 15 C 4.317904 2.964120 4.056487 4.853933 3.897252 16 C 3.095667 2.562829 2.735798 3.805483 3.862895 17 C 2.724923 3.667604 3.271619 4.198118 3.376372 18 C 3.896792 4.467063 4.656407 5.356678 3.088583 19 O 4.676851 4.120212 4.995451 5.660181 3.455946 20 H 3.349567 2.485340 2.247878 3.678191 4.815393 21 H 2.662399 4.402287 3.349836 4.423254 4.056736 22 O 4.625559 5.610745 5.710277 6.298230 3.327917 23 O 5.304619 3.119082 4.736177 5.447451 4.698893 11 12 13 14 15 11 H 0.000000 12 H 2.595359 0.000000 13 H 2.499398 1.801110 0.000000 14 H 4.306346 4.513674 4.929961 0.000000 15 C 4.455999 5.351954 4.635769 3.080115 0.000000 16 C 3.664439 4.195366 3.252308 3.375039 1.489235 17 C 2.558045 3.792304 2.712203 3.864846 2.329770 18 C 2.957294 4.845761 4.036736 3.908408 2.278903 19 O 4.108203 5.654196 4.974898 3.459877 1.409060 20 H 4.403727 4.422607 3.334219 4.049354 2.249788 21 H 2.490472 3.660466 2.222333 4.818355 3.348505 22 O 3.113526 5.438171 4.718139 4.715713 3.406750 23 O 5.598058 6.295592 5.690840 3.311119 1.220629 16 17 18 19 20 16 C 0.000000 17 C 1.408288 0.000000 18 C 2.329597 1.489419 0.000000 19 O 2.360307 2.360370 1.408697 0.000000 20 H 1.092994 2.236531 3.349060 3.343818 0.000000 21 H 2.234086 1.092915 2.249917 3.343719 2.699775 22 O 3.537947 2.503315 1.220477 2.234715 4.535555 23 O 2.503586 3.538364 3.406675 2.234888 2.930159 21 22 23 21 H 0.000000 22 O 2.930313 0.000000 23 O 4.535371 4.438952 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 -2.410915 -0.748710 -0.516555 2 6 0 -1.316289 -1.356245 0.291930 3 6 0 -0.850652 -0.705780 1.431903 4 6 0 -0.843267 0.691884 1.439030 5 6 0 -1.295117 1.358612 0.302370 6 6 0 -2.396534 0.773877 -0.515439 7 1 0 -1.167335 -2.442169 0.175906 8 1 0 -2.370091 -1.130578 -1.571254 9 1 0 -3.387940 -1.107500 -0.086456 10 1 0 -0.345369 1.241075 2.252579 11 1 0 -1.140121 2.445815 0.204728 12 1 0 -3.369798 1.151292 -0.092986 13 1 0 -2.338274 1.155959 -1.569446 14 1 0 -0.355628 -1.268375 2.237946 15 6 0 1.463291 -1.142544 -0.244555 16 6 0 0.276617 -0.700678 -1.028379 17 6 0 0.280033 0.707592 -1.022196 18 6 0 1.473668 1.136333 -0.241309 19 8 0 2.155697 -0.006670 0.220004 20 1 0 -0.144621 -1.343905 -1.805202 21 1 0 -0.136694 1.355847 -1.797160 22 8 0 1.961370 2.213817 0.059919 23 8 0 1.941790 -2.225087 0.053895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580935 0.8569046 0.6502081 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 468.5339883410 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000484 0.001157 -0.000514 Ang= 0.16 deg. 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) = -0.514918090478E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056987 0.000210983 0.000097131 2 6 0.000449585 -0.000331665 -0.000051016 3 6 -0.000421136 0.000150226 0.000149414 4 6 -0.000212125 0.000002155 0.000258869 5 6 -0.000725435 -0.000074497 -0.000401465 6 6 0.000435119 -0.000303908 -0.000119322 7 1 -0.000231054 0.000053331 -0.000199269 8 1 0.000193447 0.000057746 -0.000011386 9 1 0.000049185 0.000070885 -0.000085710 10 1 0.000100342 0.000048412 0.000069813 11 1 -0.000010864 0.000082199 0.000080942 12 1 0.000135223 0.000001969 -0.000050324 13 1 -0.000062380 -0.000081378 -0.000124483 14 1 0.000093780 -0.000023359 0.000011539 15 6 -0.000019336 0.000115766 0.000156652 16 6 0.000099176 -0.000114757 0.000008135 17 6 0.000580470 0.000689954 0.000741920 18 6 -0.000328625 -0.000021149 -0.000493640 19 8 0.000090262 0.000091380 0.000102277 20 1 -0.000196813 -0.000251101 -0.000162697 21 1 -0.000100683 -0.000101217 0.000028990 22 8 0.000112082 -0.000165781 0.000023450 23 8 -0.000087207 -0.000106194 -0.000029821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741920 RMS 0.000239185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512232 RMS 0.000086345 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06497 0.00096 0.00756 0.01179 0.01450 Eigenvalues --- 0.01780 0.02064 0.02155 0.02391 0.02540 Eigenvalues --- 0.02719 0.03100 0.03271 0.03500 0.03708 Eigenvalues --- 0.03817 0.03910 0.04065 0.04736 0.05084 Eigenvalues --- 0.05115 0.05375 0.06005 0.06653 0.06747 Eigenvalues --- 0.07018 0.07112 0.07530 0.08427 0.08949 Eigenvalues --- 0.09898 0.10914 0.11332 0.14100 0.15666 Eigenvalues --- 0.15755 0.17010 0.19794 0.24986 0.25009 Eigenvalues --- 0.25714 0.26289 0.29296 0.29431 0.30309 Eigenvalues --- 0.30878 0.30917 0.31298 0.32624 0.33189 Eigenvalues --- 0.33348 0.33419 0.33459 0.33577 0.33635 Eigenvalues --- 0.36133 0.41785 0.42831 0.44171 0.44978 Eigenvalues --- 0.53048 0.95547 0.96239 Eigenvectors required to have negative eigenvalues: R7 R14 D83 D85 D22 1 0.54033 0.50723 0.14491 -0.13464 0.12912 D80 D75 D41 D1 R5 1 0.12869 0.12565 -0.12382 -0.12340 -0.12279 RFO step: Lambda0=2.979525067D-06 Lambda=-1.65837477D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182251 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81623 -0.00019 0.00000 0.00018 0.00018 2.81641 R2 2.87740 0.00016 0.00000 0.00055 0.00055 2.87795 R3 2.12111 0.00000 0.00000 0.00003 0.00003 2.12114 R4 2.12818 0.00002 0.00000 0.00013 0.00013 2.12831 R5 2.63172 -0.00037 0.00000 0.00055 0.00055 2.63227 R6 2.08289 0.00000 0.00000 0.00019 0.00019 2.08307 R7 4.10133 0.00006 0.00000 -0.01249 -0.01249 4.08884 R8 2.64127 -0.00005 0.00000 -0.00066 -0.00066 2.64061 R9 2.07979 0.00002 0.00000 0.00004 0.00004 2.07983 R10 2.63255 -0.00025 0.00000 -0.00009 -0.00009 2.63246 R11 2.07988 -0.00003 0.00000 -0.00001 -0.00001 2.07987 R12 2.81807 -0.00051 0.00000 -0.00107 -0.00108 2.81699 R13 2.08348 -0.00007 0.00000 -0.00015 -0.00015 2.08332 R14 4.07909 0.00037 0.00000 0.00482 0.00482 4.08391 R15 2.12806 -0.00010 0.00000 -0.00003 -0.00003 2.12803 R16 2.12147 -0.00004 0.00000 -0.00020 -0.00020 2.12128 R17 4.24787 -0.00014 0.00000 -0.00789 -0.00789 4.23999 R18 4.19960 -0.00001 0.00000 0.00124 0.00124 4.20084 R19 2.81425 -0.00012 0.00000 0.00011 0.00011 2.81436 R20 2.66274 -0.00003 0.00000 -0.00023 -0.00023 2.66250 R21 2.30665 -0.00012 0.00000 -0.00010 -0.00010 2.30655 R22 2.66128 -0.00023 0.00000 0.00046 0.00046 2.66174 R23 2.06546 -0.00021 0.00000 -0.00024 -0.00024 2.06522 R24 2.81459 0.00012 0.00000 -0.00037 -0.00037 2.81422 R25 2.06531 0.00011 0.00000 0.00006 0.00006 2.06537 R26 2.66205 0.00004 0.00000 0.00052 0.00052 2.66258 R27 2.30637 0.00019 0.00000 0.00015 0.00015 2.30651 A1 1.98265 -0.00003 0.00000 -0.00038 -0.00038 1.98227 A2 1.92235 0.00002 0.00000 0.00035 0.00035 1.92270 A3 1.87566 -0.00008 0.00000 -0.00091 -0.00091 1.87475 A4 1.91829 0.00002 0.00000 0.00070 0.00070 1.91899 A5 1.90338 0.00004 0.00000 0.00018 0.00017 1.90356 A6 1.85670 0.00003 0.00000 0.00005 0.00005 1.85675 A7 2.09353 -0.00004 0.00000 -0.00085 -0.00086 2.09268 A8 2.03062 -0.00002 0.00000 -0.00122 -0.00123 2.02939 A9 1.65682 -0.00002 0.00000 0.00125 0.00125 1.65807 A10 2.09572 0.00002 0.00000 -0.00095 -0.00097 2.09476 A11 1.68252 0.00008 0.00000 0.00310 0.00310 1.68562 A12 1.70558 0.00006 0.00000 0.00364 0.00364 1.70921 A13 2.06349 -0.00002 0.00000 -0.00031 -0.00031 2.06318 A14 2.10730 0.00002 0.00000 0.00018 0.00018 2.10748 A15 2.10024 -0.00002 0.00000 -0.00024 -0.00025 2.10000 A16 2.06316 0.00009 0.00000 0.00017 0.00017 2.06333 A17 2.10033 -0.00008 0.00000 -0.00053 -0.00053 2.09980 A18 2.10718 -0.00002 0.00000 0.00020 0.00020 2.10737 A19 2.09365 -0.00002 0.00000 -0.00011 -0.00012 2.09354 A20 2.09279 0.00006 0.00000 0.00077 0.00077 2.09356 A21 1.69073 -0.00004 0.00000 -0.00154 -0.00154 1.68920 A22 2.02854 -0.00001 0.00000 -0.00017 -0.00017 2.02837 A23 1.65508 -0.00001 0.00000 -0.00050 -0.00051 1.65457 A24 1.71174 0.00000 0.00000 0.00082 0.00082 1.71256 A25 1.98173 0.00001 0.00000 0.00000 0.00000 1.98174 A26 1.90418 0.00004 0.00000 -0.00022 -0.00022 1.90396 A27 1.91785 -0.00002 0.00000 0.00137 0.00137 1.91922 A28 1.87673 -0.00009 0.00000 -0.00096 -0.00096 1.87577 A29 1.92101 0.00006 0.00000 -0.00011 -0.00012 1.92089 A30 1.85771 0.00000 0.00000 -0.00014 -0.00014 1.85757 A31 1.73766 -0.00001 0.00000 -0.00041 -0.00042 1.73724 A32 1.74998 0.00004 0.00000 -0.00268 -0.00269 1.74729 A33 1.90277 0.00004 0.00000 -0.00002 -0.00002 1.90275 A34 2.35209 -0.00002 0.00000 -0.00015 -0.00015 2.35194 A35 2.02827 -0.00002 0.00000 0.00019 0.00019 2.02846 A36 1.74673 -0.00004 0.00000 0.00209 0.00209 1.74882 A37 1.87671 0.00002 0.00000 0.00088 0.00088 1.87759 A38 1.54254 0.00000 0.00000 0.00108 0.00108 1.54362 A39 1.86759 0.00005 0.00000 -0.00018 -0.00019 1.86741 A40 2.10199 -0.00002 0.00000 0.00029 0.00028 2.10227 A41 2.20501 -0.00003 0.00000 -0.00204 -0.00204 2.20298 A42 1.87813 -0.00003 0.00000 -0.00060 -0.00060 1.87753 A43 1.74799 -0.00006 0.00000 -0.00058 -0.00057 1.74742 A44 1.54878 -0.00005 0.00000 -0.00310 -0.00310 1.54568 A45 1.86722 0.00001 0.00000 0.00028 0.00028 1.86749 A46 2.20074 0.00008 0.00000 0.00024 0.00023 2.20097 A47 2.10203 -0.00002 0.00000 0.00180 0.00180 2.10383 A48 1.90301 -0.00006 0.00000 -0.00028 -0.00028 1.90273 A49 2.35150 0.00003 0.00000 0.00049 0.00049 2.35198 A50 2.02866 0.00003 0.00000 -0.00023 -0.00023 2.02843 A51 1.88410 -0.00004 0.00000 0.00024 0.00023 1.88433 A52 1.82527 0.00005 0.00000 0.00054 0.00054 1.82581 A53 1.82527 -0.00006 0.00000 0.00388 0.00387 1.82914 D1 0.56486 0.00002 0.00000 0.00111 0.00111 0.56597 D2 -2.95097 -0.00010 0.00000 -0.00764 -0.00764 -2.95861 D3 -1.18574 -0.00005 0.00000 -0.00310 -0.00310 -1.18885 D4 2.72529 0.00005 0.00000 0.00202 0.00202 2.72730 D5 -0.79055 -0.00008 0.00000 -0.00673 -0.00673 -0.79728 D6 0.97468 -0.00003 0.00000 -0.00219 -0.00219 0.97249 D7 -1.54224 0.00005 0.00000 0.00176 0.00175 -1.54049 D8 1.22511 -0.00008 0.00000 -0.00699 -0.00699 1.21812 D9 2.99034 -0.00003 0.00000 -0.00246 -0.00246 2.98788 D10 -0.00692 -0.00001 0.00000 0.00125 0.00125 -0.00566 D11 -2.09968 0.00008 0.00000 0.00263 0.00263 -2.09705 D12 2.15295 0.00006 0.00000 0.00215 0.00215 2.15510 D13 -2.16955 -0.00003 0.00000 0.00053 0.00053 -2.16901 D14 2.02088 0.00006 0.00000 0.00191 0.00191 2.02278 D15 -0.00968 0.00004 0.00000 0.00143 0.00143 -0.00825 D16 2.08452 -0.00010 0.00000 -0.00002 -0.00002 2.08450 D17 -0.00825 -0.00001 0.00000 0.00136 0.00136 -0.00689 D18 -2.03880 -0.00003 0.00000 0.00088 0.00088 -2.03792 D19 -0.59518 -0.00004 0.00000 0.00311 0.00311 -0.59208 D20 1.60215 -0.00004 0.00000 0.00337 0.00337 1.60552 D21 -2.62276 0.00003 0.00000 0.00397 0.00397 -2.61879 D22 -0.58335 -0.00004 0.00000 -0.00374 -0.00374 -0.58709 D23 2.72457 0.00002 0.00000 -0.00115 -0.00115 2.72342 D24 2.94649 0.00010 0.00000 0.00539 0.00539 2.95188 D25 -0.02877 0.00016 0.00000 0.00798 0.00798 -0.02080 D26 1.15262 -0.00002 0.00000 -0.00059 -0.00059 1.15203 D27 -1.82264 0.00003 0.00000 0.00200 0.00200 -1.82064 D28 3.04913 0.00006 0.00000 0.00139 0.00139 3.05051 D29 1.10185 0.00001 0.00000 0.00045 0.00045 1.10230 D30 -1.12844 0.00004 0.00000 0.00204 0.00204 -1.12641 D31 0.93858 0.00009 0.00000 0.00150 0.00151 0.94008 D32 -1.00870 0.00004 0.00000 0.00057 0.00057 -1.00813 D33 3.04419 0.00007 0.00000 0.00215 0.00215 3.04635 D34 -1.18390 0.00004 0.00000 0.00099 0.00099 -1.18291 D35 -3.13118 -0.00001 0.00000 0.00006 0.00006 -3.13113 D36 0.92171 0.00002 0.00000 0.00164 0.00164 0.92335 D37 -0.00620 0.00006 0.00000 0.00360 0.00361 -0.00259 D38 -2.97966 0.00009 0.00000 0.00466 0.00466 -2.97501 D39 2.96976 0.00001 0.00000 0.00107 0.00107 2.97083 D40 -0.00370 0.00004 0.00000 0.00212 0.00212 -0.00158 D41 0.58897 -0.00002 0.00000 -0.00085 -0.00086 0.58811 D42 -2.95544 0.00002 0.00000 0.00047 0.00047 -2.95497 D43 -1.14995 0.00002 0.00000 0.00069 0.00069 -1.14925 D44 -2.72144 -0.00006 0.00000 -0.00198 -0.00198 -2.72342 D45 0.01734 -0.00001 0.00000 -0.00065 -0.00065 0.01668 D46 1.82283 -0.00002 0.00000 -0.00044 -0.00043 1.82240 D47 -0.55656 0.00004 0.00000 -0.00156 -0.00156 -0.55813 D48 1.55172 0.00003 0.00000 -0.00251 -0.00251 1.54921 D49 -2.71471 0.00002 0.00000 -0.00327 -0.00327 -2.71799 D50 2.97353 -0.00002 0.00000 -0.00305 -0.00305 2.97048 D51 -1.20137 -0.00003 0.00000 -0.00400 -0.00400 -1.20537 D52 0.81538 -0.00004 0.00000 -0.00476 -0.00476 0.81062 D53 1.20263 -0.00002 0.00000 -0.00369 -0.00369 1.19894 D54 -2.97228 -0.00003 0.00000 -0.00463 -0.00463 -2.97691 D55 -0.95552 -0.00004 0.00000 -0.00540 -0.00540 -0.96092 D56 1.00109 -0.00006 0.00000 -0.00007 -0.00007 1.00102 D57 -0.94675 -0.00003 0.00000 0.00005 0.00005 -0.94669 D58 -3.05370 0.00000 0.00000 -0.00113 -0.00113 -3.05484 D59 -1.11065 -0.00002 0.00000 0.00041 0.00040 -1.11024 D60 -3.05848 0.00000 0.00000 0.00053 0.00053 -3.05796 D61 1.11774 0.00004 0.00000 -0.00065 -0.00066 1.11709 D62 3.12383 -0.00001 0.00000 0.00054 0.00054 3.12437 D63 1.17599 0.00002 0.00000 0.00066 0.00067 1.17666 D64 -0.93096 0.00005 0.00000 -0.00052 -0.00052 -0.93148 D65 -1.61253 0.00005 0.00000 0.00436 0.00435 -1.60817 D66 0.58237 0.00009 0.00000 0.00525 0.00525 0.58761 D67 2.61109 0.00001 0.00000 0.00398 0.00397 2.61506 D68 -0.35199 0.00002 0.00000 -0.00016 -0.00016 -0.35215 D69 0.35573 0.00002 0.00000 -0.00383 -0.00383 0.35190 D70 -1.95229 0.00003 0.00000 0.00070 0.00070 -1.95159 D71 0.00208 0.00005 0.00000 0.00245 0.00244 0.00453 D72 2.68888 0.00005 0.00000 -0.00190 -0.00190 2.68698 D73 1.20174 -0.00003 0.00000 -0.00177 -0.00177 1.19998 D74 -3.12707 -0.00001 0.00000 -0.00002 -0.00002 -3.12709 D75 -0.44027 -0.00001 0.00000 -0.00437 -0.00437 -0.44464 D76 -0.00959 0.00003 0.00000 -0.00009 -0.00009 -0.00968 D77 3.12216 0.00008 0.00000 0.00186 0.00186 3.12402 D78 0.00398 -0.00004 0.00000 -0.00023 -0.00023 0.00375 D79 1.86932 -0.00012 0.00000 -0.00101 -0.00101 1.86831 D80 -1.77103 0.00001 0.00000 0.00425 0.00425 -1.76678 D81 -1.85950 -0.00003 0.00000 -0.00288 -0.00288 -1.86238 D82 0.00584 -0.00011 0.00000 -0.00365 -0.00365 0.00218 D83 2.64867 0.00003 0.00000 0.00160 0.00160 2.65027 D84 1.77158 -0.00004 0.00000 0.00097 0.00097 1.77255 D85 -2.64626 -0.00012 0.00000 0.00019 0.00019 -2.64607 D86 -0.00343 0.00002 0.00000 0.00545 0.00544 0.00202 D87 0.67681 -0.00004 0.00000 0.00064 0.00064 0.67746 D88 2.43518 -0.00008 0.00000 0.00374 0.00374 2.43892 D89 -1.25500 -0.00006 0.00000 -0.00081 -0.00081 -1.25580 D90 1.94436 0.00007 0.00000 0.00294 0.00294 1.94730 D91 -1.20494 -0.00003 0.00000 -0.00037 -0.00037 -1.20532 D92 -0.01196 0.00013 0.00000 0.00374 0.00374 -0.00822 D93 3.12193 0.00002 0.00000 0.00042 0.00042 3.12235 D94 -2.68868 -0.00003 0.00000 -0.00065 -0.00066 -2.68933 D95 0.44521 -0.00013 0.00000 -0.00397 -0.00398 0.44123 D96 -0.67874 0.00009 0.00000 0.00162 0.00162 -0.67712 D97 1.25862 0.00003 0.00000 -0.00146 -0.00146 1.25716 D98 -2.44228 0.00020 0.00000 0.00397 0.00397 -2.43831 D99 0.01324 -0.00010 0.00000 -0.00220 -0.00220 0.01104 D100 -3.12225 -0.00002 0.00000 0.00043 0.00043 -3.12182 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.007270 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-6.810755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392267 0.813426 0.492026 2 6 0 -1.272607 1.382145 -0.310566 3 6 0 -0.817522 0.709148 -1.442043 4 6 0 -0.848917 -0.687840 -1.436956 5 6 0 -1.330654 -1.331756 -0.299476 6 6 0 -2.422557 -0.709187 0.501961 7 1 0 -1.098387 2.465568 -0.205966 8 1 0 -2.350776 1.202527 1.544068 9 1 0 -3.353756 1.197638 0.048899 10 1 0 -0.357190 -1.257409 -2.240172 11 1 0 -1.206880 -2.421750 -0.190005 12 1 0 -3.401442 -1.060886 0.070440 13 1 0 -2.387612 -1.086328 1.558664 14 1 0 -0.299628 1.250347 -2.248395 15 6 0 1.492046 1.100981 0.253881 16 6 0 0.284558 0.698830 1.027346 17 6 0 0.250871 -0.709276 1.035333 18 6 0 1.439125 -1.177573 0.269477 19 8 0 2.157812 -0.057463 -0.193182 20 1 0 -0.126656 1.358999 1.795097 21 1 0 -0.193403 -1.338503 1.810721 22 8 0 1.900804 -2.270502 -0.017078 23 8 0 2.002548 2.167368 -0.049454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490380 0.000000 3 C 2.496261 1.392935 0.000000 4 C 2.890796 2.394390 1.397350 0.000000 5 C 2.520973 2.714544 2.394588 1.393040 0.000000 6 C 1.522947 2.521161 2.892571 2.497238 1.490686 7 H 2.211536 1.102315 2.166052 3.394341 3.805569 8 H 1.122459 2.152760 3.392809 3.836088 3.295739 9 H 1.126251 2.120009 2.982283 3.469440 3.257628 10 H 3.986829 3.395381 2.171696 1.100618 2.172432 11 H 3.512360 3.806372 3.394366 2.165518 1.102448 12 H 2.170072 3.262744 3.478113 2.987774 2.120937 13 H 2.178717 3.290990 3.833167 3.391183 2.151762 14 H 3.475622 2.172382 1.100597 2.171801 3.395373 15 C 3.902216 2.835658 2.892023 3.396897 3.767233 16 C 2.732232 2.163721 2.704176 3.046375 2.914214 17 C 3.098385 2.916586 3.048080 2.705958 2.161115 18 C 4.323560 3.773871 3.403157 2.896012 2.831811 19 O 4.683074 3.722100 3.316619 3.314327 3.715442 20 H 2.669951 2.397406 3.373230 3.893248 3.616214 21 H 3.347351 3.614756 3.893954 3.376458 2.397147 22 O 5.310392 4.847526 4.277633 3.475894 3.376879 23 O 4.630417 3.378076 3.466772 4.267109 4.839071 6 7 8 9 10 6 C 0.000000 7 H 3.511931 0.000000 8 H 2.178484 2.495269 0.000000 9 H 2.169880 2.599864 1.800423 0.000000 10 H 3.476431 4.306730 4.934181 4.499612 0.000000 11 H 2.211234 4.888548 4.177426 4.214987 2.506162 12 H 1.126107 4.220940 2.898020 2.259129 3.826881 13 H 1.122532 4.170370 2.289199 2.903330 4.310805 14 H 3.988867 2.507249 4.311876 3.822046 2.508430 15 C 4.319996 2.963764 4.054895 4.851099 3.898971 16 C 3.096290 2.560266 2.732343 3.800460 3.862044 17 C 2.726115 3.666191 3.268390 4.195559 3.376258 18 C 3.896925 4.465142 4.653258 5.353690 3.087306 19 O 4.678434 4.119306 4.993293 5.657850 3.457640 20 H 3.349740 2.484554 2.243704 3.672795 4.814783 21 H 2.660455 4.399657 3.343979 4.418581 4.055013 22 O 4.625857 5.609027 5.707455 6.296249 3.326716 23 O 5.306617 3.119170 4.735152 5.444268 4.700713 11 12 13 14 15 11 H 0.000000 12 H 2.595358 0.000000 13 H 2.497063 1.800919 0.000000 14 H 4.306318 4.509994 4.930865 0.000000 15 C 4.459918 5.352900 4.640962 3.081200 0.000000 16 C 3.666654 4.195100 3.257236 3.372821 1.489295 17 C 2.561066 3.793948 2.716181 3.863424 2.329853 18 C 2.959805 4.846063 4.039090 3.906116 2.279222 19 O 4.112301 5.655233 4.978796 3.460243 1.408937 20 H 4.404722 4.422048 3.338780 4.048649 2.249915 21 H 2.490676 3.660214 2.222989 4.815585 3.348966 22 O 3.116165 5.439177 4.719719 4.713497 3.406963 23 O 5.601802 6.295959 5.696147 3.313048 1.220576 16 17 18 19 20 16 C 0.000000 17 C 1.408532 0.000000 18 C 2.329867 1.489223 0.000000 19 O 2.360243 2.360197 1.408975 0.000000 20 H 1.092869 2.235516 3.348640 3.343414 0.000000 21 H 2.234468 1.092946 2.250885 3.344383 2.698373 22 O 3.538362 2.503452 1.220555 2.234861 4.535179 23 O 2.503516 3.538392 3.407021 2.234869 2.930758 21 22 23 21 H 0.000000 22 O 2.931753 0.000000 23 O 4.535811 4.439153 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 -2.407055 -0.754194 -0.517345 2 6 0 -1.309928 -1.356954 0.291496 3 6 0 -0.849411 -0.704341 1.432675 4 6 0 -0.845892 0.692993 1.438446 5 6 0 -1.300138 1.357554 0.301530 6 6 0 -2.399250 0.768732 -0.515406 7 1 0 -1.161764 -2.443554 0.179937 8 1 0 -2.364878 -1.136051 -1.572011 9 1 0 -3.382168 -1.117645 -0.086646 10 1 0 -0.348080 1.243840 2.250918 11 1 0 -1.148133 2.444925 0.201978 12 1 0 -3.373278 1.141463 -0.090601 13 1 0 -2.344455 1.153054 -1.568674 14 1 0 -0.353183 -1.264560 2.239661 15 6 0 1.466328 -1.140699 -0.243850 16 6 0 0.276961 -0.702478 -1.025750 17 6 0 0.278494 0.706050 -1.022812 18 6 0 1.470426 1.138519 -0.241751 19 8 0 2.156332 -0.002776 0.218889 20 1 0 -0.142979 -1.346183 -1.802703 21 1 0 -0.142251 1.352185 -1.797419 22 8 0 1.956370 2.217299 0.057991 23 8 0 1.947042 -2.221844 0.055890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582304 0.8570613 0.6502338 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 468.5536805145 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000520 -0.000007 -0.001060 Ang= 0.14 deg. 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) = -0.515000666824E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139740 0.000014718 0.000097503 2 6 0.000219099 -0.000038318 0.000034677 3 6 -0.000083864 -0.000046705 -0.000055467 4 6 -0.000004107 0.000059258 0.000006610 5 6 -0.000196742 -0.000095627 -0.000153828 6 6 0.000092038 -0.000023968 -0.000046889 7 1 -0.000065295 0.000029792 -0.000092381 8 1 0.000193649 -0.000021310 -0.000046752 9 1 0.000020285 -0.000011086 -0.000010068 10 1 0.000007189 -0.000022239 0.000017690 11 1 0.000059417 0.000041434 0.000039264 12 1 0.000018470 0.000024328 -0.000008754 13 1 -0.000055136 0.000044821 -0.000039880 14 1 0.000009793 0.000021250 -0.000003072 15 6 -0.000104068 -0.000001708 -0.000057938 16 6 -0.000013769 -0.000018724 0.000043093 17 6 0.000033101 0.000208967 0.000165354 18 6 -0.000039803 0.000012902 -0.000037355 19 8 0.000025963 -0.000017440 0.000044395 20 1 -0.000085226 -0.000082363 0.000074890 21 1 0.000130785 -0.000058808 0.000056172 22 8 -0.000028688 0.000005809 -0.000040468 23 8 0.000006648 -0.000024982 0.000013206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219099 RMS 0.000075216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110170 RMS 0.000027591 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06505 0.00105 0.00811 0.01015 0.01375 Eigenvalues --- 0.01760 0.02049 0.02150 0.02384 0.02520 Eigenvalues --- 0.02715 0.03087 0.03250 0.03499 0.03704 Eigenvalues --- 0.03771 0.03922 0.04059 0.04694 0.05051 Eigenvalues --- 0.05101 0.05377 0.05957 0.06648 0.06734 Eigenvalues --- 0.07009 0.07127 0.07525 0.08395 0.08933 Eigenvalues --- 0.09817 0.10896 0.11326 0.14098 0.15659 Eigenvalues --- 0.15739 0.17009 0.19789 0.24985 0.25009 Eigenvalues --- 0.25732 0.26273 0.29306 0.29426 0.30316 Eigenvalues --- 0.30877 0.30917 0.31299 0.32626 0.33188 Eigenvalues --- 0.33348 0.33422 0.33458 0.33577 0.33636 Eigenvalues --- 0.36130 0.41998 0.42833 0.44171 0.44977 Eigenvalues --- 0.53243 0.95547 0.96290 Eigenvectors required to have negative eigenvalues: R7 R14 D83 D85 D80 1 0.54005 0.51422 0.14280 -0.13428 0.12950 D22 D1 D75 R5 D41 1 0.12661 -0.12392 0.12370 -0.12284 -0.12284 RFO step: Lambda0=7.218704472D-08 Lambda=-4.85320001D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272586 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81641 0.00002 0.00000 0.00020 0.00019 2.81660 R2 2.87795 -0.00004 0.00000 -0.00013 -0.00013 2.87783 R3 2.12114 -0.00003 0.00000 -0.00007 -0.00007 2.12107 R4 2.12831 -0.00002 0.00000 -0.00010 -0.00010 2.12820 R5 2.63227 0.00001 0.00000 0.00033 0.00033 2.63260 R6 2.08307 0.00001 0.00000 0.00012 0.00012 2.08319 R7 4.08884 0.00002 0.00000 -0.00301 -0.00301 4.08584 R8 2.64061 -0.00002 0.00000 -0.00025 -0.00025 2.64035 R9 2.07983 0.00002 0.00000 0.00010 0.00010 2.07993 R10 2.63246 0.00000 0.00000 -0.00003 -0.00003 2.63243 R11 2.07987 0.00000 0.00000 0.00003 0.00003 2.07989 R12 2.81699 -0.00006 0.00000 -0.00028 -0.00028 2.81670 R13 2.08332 -0.00003 0.00000 -0.00017 -0.00017 2.08316 R14 4.08391 0.00011 0.00000 0.00181 0.00181 4.08573 R15 2.12803 -0.00002 0.00000 -0.00002 -0.00002 2.12802 R16 2.12128 -0.00002 0.00000 -0.00019 -0.00019 2.12109 R17 4.23999 -0.00010 0.00000 -0.01135 -0.01135 4.22864 R18 4.20084 0.00003 0.00000 0.00954 0.00954 4.21038 R19 2.81436 -0.00005 0.00000 -0.00015 -0.00015 2.81421 R20 2.66250 -0.00001 0.00000 -0.00018 -0.00018 2.66232 R21 2.30655 -0.00002 0.00000 -0.00007 -0.00007 2.30648 R22 2.66174 -0.00009 0.00000 -0.00026 -0.00027 2.66147 R23 2.06522 -0.00001 0.00000 -0.00002 -0.00003 2.06520 R24 2.81422 -0.00002 0.00000 -0.00036 -0.00036 2.81386 R25 2.06537 0.00001 0.00000 -0.00013 -0.00013 2.06524 R26 2.66258 -0.00004 0.00000 -0.00010 -0.00010 2.66248 R27 2.30651 -0.00001 0.00000 -0.00004 -0.00004 2.30648 A1 1.98227 0.00000 0.00000 -0.00022 -0.00023 1.98204 A2 1.92270 0.00000 0.00000 -0.00035 -0.00036 1.92234 A3 1.87475 -0.00001 0.00000 0.00019 0.00020 1.87495 A4 1.91899 0.00000 0.00000 0.00005 0.00006 1.91904 A5 1.90356 -0.00001 0.00000 -0.00003 -0.00003 1.90352 A6 1.85675 0.00003 0.00000 0.00042 0.00042 1.85717 A7 2.09268 -0.00001 0.00000 0.00037 0.00037 2.09305 A8 2.02939 0.00001 0.00000 -0.00055 -0.00055 2.02884 A9 1.65807 -0.00004 0.00000 -0.00093 -0.00093 1.65714 A10 2.09476 -0.00001 0.00000 -0.00067 -0.00068 2.09408 A11 1.68562 0.00006 0.00000 0.00139 0.00139 1.68701 A12 1.70921 0.00003 0.00000 0.00174 0.00175 1.71096 A13 2.06318 -0.00002 0.00000 0.00010 0.00010 2.06328 A14 2.10748 -0.00001 0.00000 -0.00027 -0.00027 2.10721 A15 2.10000 0.00003 0.00000 0.00004 0.00004 2.10004 A16 2.06333 0.00001 0.00000 -0.00023 -0.00023 2.06310 A17 2.09980 0.00002 0.00000 0.00022 0.00023 2.10002 A18 2.10737 -0.00003 0.00000 -0.00005 -0.00004 2.10733 A19 2.09354 0.00000 0.00000 -0.00072 -0.00072 2.09281 A20 2.09356 -0.00001 0.00000 0.00035 0.00035 2.09390 A21 1.68920 0.00002 0.00000 0.00017 0.00017 1.68937 A22 2.02837 0.00002 0.00000 0.00045 0.00046 2.02882 A23 1.65457 -0.00004 0.00000 0.00031 0.00031 1.65488 A24 1.71256 -0.00001 0.00000 -0.00071 -0.00070 1.71186 A25 1.98174 0.00002 0.00000 0.00014 0.00013 1.98187 A26 1.90396 0.00000 0.00000 -0.00029 -0.00029 1.90367 A27 1.91922 -0.00004 0.00000 0.00006 0.00007 1.91930 A28 1.87577 -0.00001 0.00000 -0.00047 -0.00047 1.87531 A29 1.92089 0.00003 0.00000 0.00029 0.00028 1.92117 A30 1.85757 0.00000 0.00000 0.00025 0.00025 1.85782 A31 1.73724 0.00006 0.00000 0.00393 0.00392 1.74117 A32 1.74729 0.00003 0.00000 -0.00320 -0.00321 1.74408 A33 1.90275 0.00001 0.00000 0.00009 0.00009 1.90284 A34 2.35194 0.00001 0.00000 0.00003 0.00003 2.35196 A35 2.02846 -0.00002 0.00000 -0.00012 -0.00012 2.02834 A36 1.74882 -0.00006 0.00000 0.00091 0.00091 1.74973 A37 1.87759 0.00001 0.00000 -0.00057 -0.00057 1.87702 A38 1.54362 0.00004 0.00000 0.00057 0.00057 1.54420 A39 1.86741 0.00000 0.00000 -0.00008 -0.00008 1.86733 A40 2.10227 0.00002 0.00000 0.00064 0.00064 2.10291 A41 2.20298 -0.00002 0.00000 -0.00096 -0.00097 2.20201 A42 1.87753 0.00000 0.00000 0.00061 0.00061 1.87815 A43 1.74742 -0.00006 0.00000 -0.00267 -0.00267 1.74474 A44 1.54568 0.00003 0.00000 0.00098 0.00098 1.54666 A45 1.86749 0.00001 0.00000 0.00007 0.00007 1.86757 A46 2.20097 0.00002 0.00000 0.00007 0.00006 2.20104 A47 2.10383 -0.00002 0.00000 0.00026 0.00027 2.10409 A48 1.90273 0.00000 0.00000 0.00007 0.00007 1.90280 A49 2.35198 0.00000 0.00000 0.00008 0.00008 2.35206 A50 2.02843 0.00000 0.00000 -0.00014 -0.00014 2.02829 A51 1.88433 -0.00002 0.00000 -0.00014 -0.00014 1.88419 A52 1.82581 -0.00003 0.00000 -0.00141 -0.00142 1.82440 A53 1.82914 -0.00006 0.00000 0.00061 0.00060 1.82974 D1 0.56597 0.00001 0.00000 -0.00449 -0.00450 0.56148 D2 -2.95861 -0.00004 0.00000 -0.00702 -0.00702 -2.96563 D3 -1.18885 -0.00003 0.00000 -0.00563 -0.00563 -1.19448 D4 2.72730 0.00000 0.00000 -0.00487 -0.00487 2.72244 D5 -0.79728 -0.00005 0.00000 -0.00739 -0.00739 -0.80467 D6 0.97249 -0.00004 0.00000 -0.00601 -0.00600 0.96648 D7 -1.54049 0.00002 0.00000 -0.00445 -0.00445 -1.54493 D8 1.21812 -0.00002 0.00000 -0.00697 -0.00697 1.21115 D9 2.98788 -0.00001 0.00000 -0.00558 -0.00558 2.98230 D10 -0.00566 0.00000 0.00000 0.00696 0.00696 0.00130 D11 -2.09705 0.00001 0.00000 0.00767 0.00767 -2.08939 D12 2.15510 0.00002 0.00000 0.00749 0.00749 2.16259 D13 -2.16901 0.00001 0.00000 0.00755 0.00756 -2.16146 D14 2.02278 0.00002 0.00000 0.00826 0.00826 2.03105 D15 -0.00825 0.00003 0.00000 0.00809 0.00808 -0.00016 D16 2.08450 -0.00001 0.00000 0.00703 0.00704 2.09153 D17 -0.00689 -0.00001 0.00000 0.00774 0.00774 0.00085 D18 -2.03792 0.00001 0.00000 0.00757 0.00756 -2.03036 D19 -0.59208 0.00000 0.00000 0.00499 0.00500 -0.58708 D20 1.60552 -0.00001 0.00000 0.00448 0.00448 1.61000 D21 -2.61879 -0.00001 0.00000 0.00471 0.00471 -2.61407 D22 -0.58709 -0.00002 0.00000 -0.00057 -0.00056 -0.58765 D23 2.72342 0.00000 0.00000 0.00032 0.00032 2.72374 D24 2.95188 0.00003 0.00000 0.00201 0.00201 2.95389 D25 -0.02080 0.00005 0.00000 0.00290 0.00290 -0.01790 D26 1.15203 -0.00003 0.00000 -0.00074 -0.00074 1.15129 D27 -1.82064 -0.00002 0.00000 0.00015 0.00014 -1.82050 D28 3.05051 -0.00001 0.00000 -0.00094 -0.00094 3.04958 D29 1.10230 0.00001 0.00000 -0.00104 -0.00104 1.10126 D30 -1.12641 0.00002 0.00000 -0.00011 -0.00011 -1.12651 D31 0.94008 0.00000 0.00000 -0.00138 -0.00138 0.93870 D32 -1.00813 0.00002 0.00000 -0.00148 -0.00148 -1.00961 D33 3.04635 0.00003 0.00000 -0.00055 -0.00055 3.04580 D34 -1.18291 0.00000 0.00000 -0.00139 -0.00140 -1.18431 D35 -3.13113 0.00002 0.00000 -0.00150 -0.00150 -3.13262 D36 0.92335 0.00002 0.00000 -0.00056 -0.00056 0.92279 D37 -0.00259 0.00002 0.00000 0.00239 0.00239 -0.00020 D38 -2.97501 0.00003 0.00000 0.00274 0.00274 -2.97227 D39 2.97083 0.00000 0.00000 0.00148 0.00148 2.97231 D40 -0.00158 0.00001 0.00000 0.00183 0.00183 0.00025 D41 0.58811 -0.00001 0.00000 0.00058 0.00058 0.58869 D42 -2.95497 0.00003 0.00000 0.00091 0.00091 -2.95406 D43 -1.14925 0.00002 0.00000 0.00027 0.00027 -1.14898 D44 -2.72342 -0.00001 0.00000 0.00025 0.00025 -2.72317 D45 0.01668 0.00002 0.00000 0.00058 0.00058 0.01726 D46 1.82240 0.00002 0.00000 -0.00006 -0.00006 1.82234 D47 -0.55813 0.00000 0.00000 -0.00559 -0.00559 -0.56372 D48 1.54921 0.00000 0.00000 -0.00619 -0.00619 1.54302 D49 -2.71799 0.00001 0.00000 -0.00600 -0.00600 -2.72399 D50 2.97048 -0.00003 0.00000 -0.00590 -0.00590 2.96458 D51 -1.20537 -0.00003 0.00000 -0.00650 -0.00650 -1.21187 D52 0.81062 -0.00002 0.00000 -0.00631 -0.00631 0.80431 D53 1.19894 0.00000 0.00000 -0.00535 -0.00535 1.19360 D54 -2.97691 0.00000 0.00000 -0.00595 -0.00595 -2.98286 D55 -0.96092 0.00001 0.00000 -0.00576 -0.00576 -0.96668 D56 1.00102 -0.00001 0.00000 -0.00205 -0.00205 0.99897 D57 -0.94669 0.00000 0.00000 -0.00123 -0.00123 -0.94792 D58 -3.05484 0.00002 0.00000 -0.00147 -0.00148 -3.05631 D59 -1.11024 0.00000 0.00000 -0.00140 -0.00140 -1.11165 D60 -3.05796 0.00001 0.00000 -0.00058 -0.00058 -3.05853 D61 1.11709 0.00003 0.00000 -0.00082 -0.00083 1.11626 D62 3.12437 -0.00001 0.00000 -0.00181 -0.00181 3.12256 D63 1.17666 0.00000 0.00000 -0.00099 -0.00099 1.17567 D64 -0.93148 0.00002 0.00000 -0.00124 -0.00124 -0.93272 D65 -1.60817 0.00000 0.00000 0.00526 0.00526 -1.60292 D66 0.58761 0.00001 0.00000 0.00569 0.00568 0.59330 D67 2.61506 0.00002 0.00000 0.00542 0.00542 2.62048 D68 -0.35215 0.00002 0.00000 -0.00537 -0.00538 -0.35752 D69 0.35190 0.00003 0.00000 -0.00704 -0.00704 0.34486 D70 -1.95159 0.00001 0.00000 0.00106 0.00106 -1.95053 D71 0.00453 0.00000 0.00000 0.00078 0.00078 0.00530 D72 2.68698 -0.00001 0.00000 -0.00031 -0.00031 2.68666 D73 1.19998 0.00002 0.00000 0.00130 0.00131 1.20128 D74 -3.12709 0.00001 0.00000 0.00102 0.00102 -3.12607 D75 -0.44464 0.00000 0.00000 -0.00007 -0.00007 -0.44471 D76 -0.00968 0.00002 0.00000 0.00005 0.00005 -0.00963 D77 3.12402 0.00001 0.00000 -0.00014 -0.00014 3.12387 D78 0.00375 -0.00001 0.00000 0.00225 0.00225 0.00600 D79 1.86831 -0.00007 0.00000 -0.00048 -0.00048 1.86783 D80 -1.76678 -0.00006 0.00000 0.00042 0.00042 -1.76636 D81 -1.86238 0.00005 0.00000 0.00149 0.00149 -1.86088 D82 0.00218 -0.00002 0.00000 -0.00124 -0.00124 0.00095 D83 2.65027 0.00000 0.00000 -0.00033 -0.00033 2.64994 D84 1.77255 0.00004 0.00000 0.00210 0.00210 1.77465 D85 -2.64607 -0.00002 0.00000 -0.00063 -0.00063 -2.64671 D86 0.00202 -0.00001 0.00000 0.00027 0.00027 0.00229 D87 0.67746 0.00000 0.00000 0.00273 0.00273 0.68019 D88 2.43892 -0.00004 0.00000 0.00419 0.00419 2.44311 D89 -1.25580 -0.00004 0.00000 0.00325 0.00325 -1.25256 D90 1.94730 0.00000 0.00000 0.00093 0.00093 1.94823 D91 -1.20532 0.00001 0.00000 0.00160 0.00160 -1.20372 D92 -0.00822 0.00003 0.00000 0.00131 0.00131 -0.00690 D93 3.12235 0.00003 0.00000 0.00198 0.00198 3.12433 D94 -2.68933 0.00000 0.00000 0.00053 0.00053 -2.68880 D95 0.44123 0.00001 0.00000 0.00120 0.00120 0.44243 D96 -0.67712 0.00000 0.00000 0.00345 0.00345 -0.67368 D97 1.25716 0.00002 0.00000 0.00500 0.00499 1.26215 D98 -2.43831 0.00005 0.00000 0.00595 0.00595 -2.43236 D99 0.01104 -0.00003 0.00000 -0.00082 -0.00082 0.01022 D100 -3.12182 -0.00003 0.00000 -0.00135 -0.00135 -3.12317 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.014432 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-2.385202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390446 0.812296 0.494458 2 6 0 -1.272299 1.381333 -0.310204 3 6 0 -0.818333 0.708474 -1.442430 4 6 0 -0.848062 -0.688415 -1.437046 5 6 0 -1.329837 -1.332350 -0.299613 6 6 0 -2.423380 -0.710219 0.499646 7 1 0 -1.100458 2.465402 -0.207724 8 1 0 -2.344121 1.198001 1.547509 9 1 0 -3.352735 1.199547 0.055872 10 1 0 -0.354901 -1.257806 -2.239528 11 1 0 -1.204360 -2.421930 -0.188852 12 1 0 -3.401075 -1.058612 0.062802 13 1 0 -2.393459 -1.090662 1.555215 14 1 0 -0.301721 1.250194 -2.249327 15 6 0 1.492345 1.101254 0.252849 16 6 0 0.284682 0.700969 1.026855 17 6 0 0.250352 -0.706965 1.036973 18 6 0 1.437285 -1.176995 0.270505 19 8 0 2.156996 -0.058073 -0.193278 20 1 0 -0.126109 1.361631 1.794391 21 1 0 -0.193938 -1.334836 1.813356 22 8 0 1.897173 -2.270561 -0.016417 23 8 0 2.003911 2.166828 -0.051393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490482 0.000000 3 C 2.496768 1.393111 0.000000 4 C 2.891676 2.394495 1.397216 0.000000 5 C 2.520902 2.714314 2.394291 1.393023 0.000000 6 C 1.522879 2.520998 2.891456 2.496572 1.490536 7 H 2.211310 1.102379 2.165847 3.394334 3.805783 8 H 1.122422 2.152559 3.392256 3.834622 3.292918 9 H 1.126198 2.120206 2.984837 3.473700 3.260213 10 H 3.987913 3.395433 2.171725 1.100633 2.172402 11 H 3.511969 3.805805 3.394098 2.165643 1.102359 12 H 2.169791 3.259471 3.472588 2.984035 2.120449 13 H 2.178638 3.293561 3.834551 3.391707 2.151764 14 H 3.476044 2.172422 1.100651 2.171750 3.395283 15 C 3.901018 2.835265 2.892660 3.396493 3.767274 16 C 2.729863 2.162131 2.704453 3.047016 2.915575 17 C 3.094558 2.914505 3.048441 2.706958 2.162074 18 C 4.319602 3.771486 3.402492 2.894348 2.829511 19 O 4.680785 3.720971 3.316709 3.312803 3.713905 20 H 2.668111 2.396551 3.373840 3.894366 3.618196 21 H 3.342800 3.612470 3.894242 3.377994 2.398939 22 O 5.305533 4.844398 4.275761 3.472418 3.372541 23 O 4.630668 3.378985 3.467975 4.266873 4.839395 6 7 8 9 10 6 C 0.000000 7 H 3.512131 0.000000 8 H 2.178440 2.496767 0.000000 9 H 2.169756 2.597042 1.800635 0.000000 10 H 3.475850 4.306549 4.932508 4.504937 0.000000 11 H 2.211333 4.888473 4.173476 4.217878 2.506399 12 H 1.126099 4.217191 2.900656 2.258686 3.823556 13 H 1.122434 4.174374 2.289208 2.900568 4.310885 14 H 3.987669 2.506562 4.311622 3.824290 2.508583 15 C 4.321486 2.965746 4.050182 4.850079 3.897362 16 C 3.098870 2.560473 2.725569 3.797656 3.862011 17 C 2.727191 3.665770 3.258962 4.192801 3.377161 18 C 3.895525 4.464964 4.644392 5.351478 3.085244 19 O 4.678170 4.120575 4.986794 5.656927 3.454870 20 H 3.353562 2.485182 2.237700 3.668764 4.815215 21 H 2.662028 4.398676 3.333051 4.414730 4.056810 22 O 4.622571 5.608185 5.697839 6.293521 3.322610 23 O 5.308667 3.122610 4.732916 5.444337 4.698942 11 12 13 14 15 11 H 0.000000 12 H 2.597600 0.000000 13 H 2.495596 1.801004 0.000000 14 H 4.306368 4.503612 4.932495 0.000000 15 C 4.458715 5.352261 4.647593 3.082489 0.000000 16 C 3.667109 4.196466 3.265202 3.373260 1.489216 17 C 2.561237 3.795469 2.721311 3.864585 2.329604 18 C 2.956207 4.844263 4.041353 3.907037 2.278983 19 O 4.109325 5.653212 4.982982 3.461818 1.408840 20 H 4.405815 4.425085 3.348405 4.049062 2.250231 21 H 2.492300 3.664215 2.228037 4.816574 3.348621 22 O 3.110008 5.435672 4.719291 4.713464 3.406689 23 O 5.600768 6.295267 5.703446 3.314675 1.220537 16 17 18 19 20 16 C 0.000000 17 C 1.408389 0.000000 18 C 2.329659 1.489031 0.000000 19 O 2.360176 2.360057 1.408923 0.000000 20 H 1.092856 2.234836 3.348291 3.343494 0.000000 21 H 2.234314 1.092879 2.250820 3.344188 2.697386 22 O 3.538155 2.503294 1.220536 2.234702 4.534922 23 O 2.503420 3.538107 3.406734 2.234670 2.931253 21 22 23 21 H 0.000000 22 O 2.931961 0.000000 23 O 4.535358 4.438811 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 -2.403858 -0.756846 -0.519572 2 6 0 -1.307273 -1.358220 0.291223 3 6 0 -0.848781 -0.705015 1.433093 4 6 0 -0.845737 0.692187 1.438578 5 6 0 -1.301143 1.356067 0.301748 6 6 0 -2.401077 0.766017 -0.512919 7 1 0 -1.159869 -2.445199 0.181745 8 1 0 -2.356271 -1.135353 -1.575176 9 1 0 -3.379198 -1.124773 -0.093355 10 1 0 -0.347257 1.243592 2.250281 11 1 0 -1.149107 2.443224 0.200901 12 1 0 -3.374576 1.133883 -0.082718 13 1 0 -2.351924 1.153829 -1.565081 14 1 0 -0.352919 -1.264966 2.240563 15 6 0 1.468551 -1.138809 -0.242996 16 6 0 0.278227 -0.704270 -1.025346 17 6 0 0.276976 0.704118 -1.024549 18 6 0 1.467031 1.140173 -0.242988 19 8 0 2.155768 0.001088 0.218737 20 1 0 -0.140389 -1.349125 -1.802042 21 1 0 -0.144867 1.348257 -1.800126 22 8 0 1.949570 2.220375 0.057060 23 8 0 1.952022 -2.218435 0.057626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581964 0.8575041 0.6505773 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 468.5929143182 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000022 -0.000836 Ang= 0.10 deg. 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) = -0.515028403234E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096451 0.000031883 -0.000008496 2 6 0.000115326 0.000028651 -0.000052589 3 6 0.000002971 0.000033700 -0.000021064 4 6 0.000079722 0.000043530 -0.000029258 5 6 -0.000088152 -0.000071879 -0.000004992 6 6 0.000011441 -0.000045795 0.000002778 7 1 0.000002423 -0.000006082 -0.000027484 8 1 0.000126581 0.000002185 -0.000024430 9 1 0.000002608 -0.000000741 0.000006512 10 1 -0.000022583 -0.000009193 -0.000002167 11 1 0.000047275 -0.000007462 0.000023780 12 1 -0.000024447 -0.000013902 0.000012856 13 1 -0.000028237 0.000032144 0.000001758 14 1 -0.000023227 0.000007059 0.000008229 15 6 -0.000041355 0.000100076 -0.000065168 16 6 -0.000163134 0.000149495 0.000062165 17 6 -0.000092305 -0.000097083 0.000046436 18 6 0.000029323 -0.000087973 -0.000019126 19 8 0.000059465 -0.000008833 -0.000003712 20 1 -0.000009252 0.000011791 0.000105903 21 1 0.000063809 -0.000075174 0.000039166 22 8 0.000019637 -0.000097948 -0.000037990 23 8 0.000028562 0.000081553 -0.000013107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163134 RMS 0.000056568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194667 RMS 0.000031609 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06734 0.00103 0.00673 0.00970 0.01303 Eigenvalues --- 0.01748 0.02054 0.02149 0.02360 0.02525 Eigenvalues --- 0.02706 0.03066 0.03204 0.03505 0.03647 Eigenvalues --- 0.03725 0.03936 0.04033 0.04607 0.05003 Eigenvalues --- 0.05089 0.05365 0.05905 0.06646 0.06717 Eigenvalues --- 0.06981 0.07127 0.07524 0.08285 0.08914 Eigenvalues --- 0.09675 0.10880 0.11316 0.14092 0.15656 Eigenvalues --- 0.15711 0.17010 0.19785 0.24985 0.25009 Eigenvalues --- 0.25756 0.26272 0.29320 0.29414 0.30303 Eigenvalues --- 0.30877 0.30917 0.31300 0.32635 0.33183 Eigenvalues --- 0.33349 0.33429 0.33460 0.33577 0.33637 Eigenvalues --- 0.36150 0.42224 0.42836 0.44178 0.44980 Eigenvalues --- 0.53401 0.95547 0.96326 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D75 1 0.54816 0.51397 -0.13911 0.13438 0.12714 D22 R5 D41 D1 D84 1 0.12570 -0.12377 -0.12126 -0.12085 -0.11961 RFO step: Lambda0=1.170330337D-08 Lambda=-1.89476248D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097318 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81660 0.00005 0.00000 0.00008 0.00009 2.81669 R2 2.87783 0.00007 0.00000 0.00027 0.00027 2.87809 R3 2.12107 0.00000 0.00000 0.00004 0.00004 2.12111 R4 2.12820 -0.00001 0.00000 -0.00006 -0.00006 2.12815 R5 2.63260 -0.00001 0.00000 -0.00002 -0.00002 2.63258 R6 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R7 4.08584 0.00000 0.00000 0.00007 0.00007 4.08590 R8 2.64035 0.00004 0.00000 -0.00001 -0.00001 2.64034 R9 2.07993 -0.00001 0.00000 -0.00003 -0.00003 2.07990 R10 2.63243 0.00009 0.00000 0.00016 0.00016 2.63259 R11 2.07989 0.00000 0.00000 -0.00002 -0.00002 2.07988 R12 2.81670 0.00002 0.00000 0.00004 0.00004 2.81675 R13 2.08316 0.00002 0.00000 0.00001 0.00001 2.08317 R14 4.08573 0.00000 0.00000 0.00009 0.00009 4.08582 R15 2.12802 0.00002 0.00000 0.00005 0.00005 2.12807 R16 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12108 R17 4.22864 -0.00006 0.00000 -0.00557 -0.00557 4.22307 R18 4.21038 0.00003 0.00000 0.00498 0.00498 4.21536 R19 2.81421 0.00007 0.00000 0.00022 0.00022 2.81443 R20 2.66232 0.00012 0.00000 0.00034 0.00034 2.66267 R21 2.30648 0.00009 0.00000 0.00011 0.00011 2.30659 R22 2.66147 0.00019 0.00000 0.00046 0.00046 2.66193 R23 2.06520 0.00005 0.00000 0.00011 0.00011 2.06531 R24 2.81386 0.00011 0.00000 0.00044 0.00044 2.81430 R25 2.06524 0.00004 0.00000 0.00010 0.00010 2.06534 R26 2.66248 0.00011 0.00000 0.00027 0.00027 2.66275 R27 2.30648 0.00010 0.00000 0.00015 0.00015 2.30663 A1 1.98204 0.00003 0.00000 -0.00002 -0.00002 1.98202 A2 1.92234 -0.00002 0.00000 -0.00045 -0.00045 1.92189 A3 1.87495 0.00000 0.00000 0.00029 0.00029 1.87524 A4 1.91904 0.00000 0.00000 -0.00014 -0.00014 1.91890 A5 1.90352 -0.00001 0.00000 0.00019 0.00019 1.90372 A6 1.85717 0.00001 0.00000 0.00015 0.00015 1.85732 A7 2.09305 -0.00001 0.00000 0.00012 0.00012 2.09317 A8 2.02884 0.00001 0.00000 0.00011 0.00011 2.02895 A9 1.65714 -0.00003 0.00000 -0.00090 -0.00090 1.65623 A10 2.09408 -0.00001 0.00000 -0.00028 -0.00028 2.09379 A11 1.68701 0.00004 0.00000 0.00064 0.00064 1.68764 A12 1.71096 0.00000 0.00000 0.00038 0.00038 1.71134 A13 2.06328 0.00000 0.00000 0.00010 0.00010 2.06338 A14 2.10721 -0.00001 0.00000 -0.00021 -0.00021 2.10699 A15 2.10004 0.00002 0.00000 0.00014 0.00014 2.10018 A16 2.06310 0.00002 0.00000 0.00003 0.00003 2.06313 A17 2.10002 0.00000 0.00000 0.00017 0.00017 2.10019 A18 2.10733 -0.00002 0.00000 -0.00014 -0.00014 2.10719 A19 2.09281 -0.00001 0.00000 -0.00021 -0.00021 2.09261 A20 2.09390 0.00001 0.00000 0.00013 0.00013 2.09403 A21 1.68937 0.00000 0.00000 -0.00007 -0.00007 1.68930 A22 2.02882 0.00002 0.00000 0.00028 0.00028 2.02911 A23 1.65488 0.00000 0.00000 0.00021 0.00021 1.65509 A24 1.71186 -0.00002 0.00000 -0.00068 -0.00068 1.71117 A25 1.98187 -0.00002 0.00000 0.00004 0.00004 1.98191 A26 1.90367 0.00000 0.00000 0.00007 0.00007 1.90374 A27 1.91930 0.00001 0.00000 -0.00017 -0.00017 1.91913 A28 1.87531 0.00002 0.00000 0.00001 0.00001 1.87532 A29 1.92117 0.00000 0.00000 0.00006 0.00006 1.92123 A30 1.85782 -0.00001 0.00000 -0.00001 -0.00001 1.85781 A31 1.74117 0.00006 0.00000 0.00210 0.00211 1.74327 A32 1.74408 0.00001 0.00000 -0.00053 -0.00053 1.74356 A33 1.90284 -0.00004 0.00000 -0.00015 -0.00015 1.90269 A34 2.35196 0.00000 0.00000 0.00003 0.00003 2.35200 A35 2.02834 0.00003 0.00000 0.00011 0.00011 2.02846 A36 1.74973 -0.00005 0.00000 -0.00106 -0.00106 1.74867 A37 1.87702 -0.00001 0.00000 -0.00012 -0.00012 1.87690 A38 1.54420 0.00005 0.00000 0.00095 0.00095 1.54514 A39 1.86733 0.00001 0.00000 0.00007 0.00007 1.86740 A40 2.10291 -0.00001 0.00000 0.00012 0.00012 2.10303 A41 2.20201 0.00000 0.00000 -0.00014 -0.00014 2.20187 A42 1.87815 -0.00001 0.00000 0.00009 0.00009 1.87824 A43 1.74474 -0.00002 0.00000 -0.00099 -0.00099 1.74376 A44 1.54666 0.00002 0.00000 0.00078 0.00078 1.54744 A45 1.86757 0.00001 0.00000 0.00003 0.00003 1.86759 A46 2.20104 0.00001 0.00000 0.00029 0.00029 2.20133 A47 2.10409 -0.00001 0.00000 -0.00035 -0.00035 2.10375 A48 1.90280 -0.00005 0.00000 -0.00020 -0.00020 1.90260 A49 2.35206 0.00001 0.00000 0.00002 0.00002 2.35208 A50 2.02829 0.00004 0.00000 0.00018 0.00018 2.02847 A51 1.88419 0.00007 0.00000 0.00026 0.00026 1.88445 A52 1.82440 -0.00005 0.00000 -0.00036 -0.00036 1.82404 A53 1.82974 -0.00004 0.00000 -0.00169 -0.00169 1.82805 D1 0.56148 0.00001 0.00000 -0.00114 -0.00114 0.56033 D2 -2.96563 0.00000 0.00000 -0.00135 -0.00135 -2.96698 D3 -1.19448 -0.00002 0.00000 -0.00137 -0.00137 -1.19585 D4 2.72244 0.00000 0.00000 -0.00168 -0.00168 2.72075 D5 -0.80467 -0.00001 0.00000 -0.00189 -0.00189 -0.80656 D6 0.96648 -0.00002 0.00000 -0.00191 -0.00191 0.96457 D7 -1.54493 0.00000 0.00000 -0.00158 -0.00158 -1.54651 D8 1.21115 -0.00001 0.00000 -0.00178 -0.00178 1.20937 D9 2.98230 -0.00002 0.00000 -0.00180 -0.00180 2.98050 D10 0.00130 0.00000 0.00000 0.00149 0.00149 0.00279 D11 -2.08939 -0.00001 0.00000 0.00141 0.00141 -2.08798 D12 2.16259 0.00000 0.00000 0.00148 0.00148 2.16407 D13 -2.16146 0.00001 0.00000 0.00220 0.00220 -2.15925 D14 2.03105 0.00000 0.00000 0.00212 0.00212 2.03317 D15 -0.00016 0.00001 0.00000 0.00218 0.00218 0.00202 D16 2.09153 0.00001 0.00000 0.00199 0.00199 2.09352 D17 0.00085 0.00000 0.00000 0.00191 0.00191 0.00276 D18 -2.03036 0.00001 0.00000 0.00197 0.00197 -2.02839 D19 -0.58708 0.00000 0.00000 0.00048 0.00048 -0.58660 D20 1.61000 0.00001 0.00000 0.00003 0.00004 1.61004 D21 -2.61407 0.00000 0.00000 0.00028 0.00028 -2.61380 D22 -0.58765 0.00000 0.00000 0.00008 0.00008 -0.58757 D23 2.72374 0.00000 0.00000 -0.00012 -0.00012 2.72362 D24 2.95389 0.00001 0.00000 0.00020 0.00020 2.95410 D25 -0.01790 0.00000 0.00000 0.00000 0.00000 -0.01790 D26 1.15129 -0.00001 0.00000 -0.00057 -0.00057 1.15073 D27 -1.82050 -0.00002 0.00000 -0.00077 -0.00077 -1.82127 D28 3.04958 0.00000 0.00000 0.00081 0.00081 3.05039 D29 1.10126 0.00001 0.00000 0.00121 0.00121 1.10247 D30 -1.12651 0.00000 0.00000 0.00103 0.00103 -1.12548 D31 0.93870 0.00001 0.00000 0.00075 0.00075 0.93945 D32 -1.00961 0.00002 0.00000 0.00115 0.00115 -1.00847 D33 3.04580 0.00000 0.00000 0.00097 0.00097 3.04677 D34 -1.18431 0.00001 0.00000 0.00080 0.00080 -1.18350 D35 -3.13262 0.00002 0.00000 0.00121 0.00121 -3.13142 D36 0.92279 0.00000 0.00000 0.00103 0.00102 0.92381 D37 -0.00020 0.00001 0.00000 0.00047 0.00047 0.00026 D38 -2.97227 0.00000 0.00000 0.00009 0.00009 -2.97218 D39 2.97231 0.00001 0.00000 0.00063 0.00063 2.97294 D40 0.00025 0.00000 0.00000 0.00025 0.00025 0.00050 D41 0.58869 -0.00001 0.00000 -0.00004 -0.00004 0.58865 D42 -2.95406 0.00002 0.00000 0.00061 0.00061 -2.95345 D43 -1.14898 0.00000 0.00000 -0.00020 -0.00020 -1.14919 D44 -2.72317 0.00000 0.00000 0.00037 0.00037 -2.72280 D45 0.01726 0.00003 0.00000 0.00102 0.00102 0.01829 D46 1.82234 0.00001 0.00000 0.00021 0.00021 1.82255 D47 -0.56372 0.00002 0.00000 -0.00099 -0.00099 -0.56470 D48 1.54302 0.00002 0.00000 -0.00087 -0.00087 1.54215 D49 -2.72399 0.00001 0.00000 -0.00084 -0.00084 -2.72483 D50 2.96458 0.00000 0.00000 -0.00159 -0.00159 2.96300 D51 -1.21187 -0.00001 0.00000 -0.00147 -0.00147 -1.21334 D52 0.80431 -0.00001 0.00000 -0.00144 -0.00144 0.80287 D53 1.19360 0.00002 0.00000 -0.00098 -0.00098 1.19262 D54 -2.98286 0.00002 0.00000 -0.00086 -0.00086 -2.98372 D55 -0.96668 0.00001 0.00000 -0.00083 -0.00083 -0.96751 D56 0.99897 -0.00001 0.00000 0.00076 0.00076 0.99973 D57 -0.94792 -0.00001 0.00000 0.00111 0.00111 -0.94681 D58 -3.05631 0.00001 0.00000 0.00139 0.00139 -3.05492 D59 -1.11165 0.00001 0.00000 0.00094 0.00094 -1.11070 D60 -3.05853 0.00001 0.00000 0.00129 0.00129 -3.05724 D61 1.11626 0.00002 0.00000 0.00157 0.00157 1.11783 D62 3.12256 -0.00001 0.00000 0.00073 0.00073 3.12329 D63 1.17567 -0.00001 0.00000 0.00108 0.00108 1.17675 D64 -0.93272 0.00001 0.00000 0.00136 0.00136 -0.93136 D65 -1.60292 -0.00001 0.00000 0.00022 0.00022 -1.60269 D66 0.59330 -0.00002 0.00000 0.00020 0.00020 0.59349 D67 2.62048 0.00000 0.00000 0.00023 0.00023 2.62072 D68 -0.35752 0.00002 0.00000 0.00014 0.00014 -0.35739 D69 0.34486 0.00002 0.00000 0.00017 0.00017 0.34503 D70 -1.95053 0.00001 0.00000 0.00088 0.00088 -1.94965 D71 0.00530 -0.00001 0.00000 0.00033 0.00033 0.00564 D72 2.68666 -0.00001 0.00000 0.00037 0.00037 2.68704 D73 1.20128 0.00002 0.00000 0.00145 0.00145 1.20274 D74 -3.12607 0.00000 0.00000 0.00091 0.00091 -3.12516 D75 -0.44471 0.00000 0.00000 0.00095 0.00095 -0.44376 D76 -0.00963 0.00002 0.00000 0.00040 0.00040 -0.00923 D77 3.12387 0.00001 0.00000 -0.00006 -0.00006 3.12381 D78 0.00600 -0.00003 0.00000 -0.00104 -0.00104 0.00496 D79 1.86783 -0.00005 0.00000 -0.00211 -0.00211 1.86573 D80 -1.76636 -0.00005 0.00000 -0.00229 -0.00229 -1.76864 D81 -1.86088 0.00003 0.00000 0.00018 0.00018 -1.86071 D82 0.00095 0.00001 0.00000 -0.00089 -0.00089 0.00006 D83 2.64994 0.00001 0.00000 -0.00107 -0.00107 2.64887 D84 1.77465 0.00003 0.00000 0.00004 0.00004 1.77469 D85 -2.64671 0.00001 0.00000 -0.00102 -0.00102 -2.64773 D86 0.00229 0.00001 0.00000 -0.00120 -0.00120 0.00108 D87 0.68019 0.00000 0.00000 -0.00009 -0.00009 0.68009 D88 2.44311 -0.00003 0.00000 -0.00076 -0.00076 2.44235 D89 -1.25256 -0.00003 0.00000 -0.00063 -0.00063 -1.25319 D90 1.94823 -0.00001 0.00000 0.00088 0.00088 1.94911 D91 -1.20372 0.00000 0.00000 0.00085 0.00085 -1.20287 D92 -0.00690 0.00000 0.00000 0.00117 0.00117 -0.00574 D93 3.12433 0.00001 0.00000 0.00114 0.00114 3.12547 D94 -2.68880 0.00000 0.00000 0.00113 0.00113 -2.68768 D95 0.44243 0.00001 0.00000 0.00110 0.00110 0.44353 D96 -0.67368 -0.00001 0.00000 -0.00016 -0.00016 -0.67383 D97 1.26215 -0.00001 0.00000 0.00063 0.00063 1.26278 D98 -2.43236 0.00000 0.00000 0.00056 0.00056 -2.43180 D99 0.01022 -0.00001 0.00000 -0.00095 -0.00095 0.00927 D100 -3.12317 -0.00002 0.00000 -0.00093 -0.00093 -3.12411 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005161 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-9.414694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389792 0.812528 0.494450 2 6 0 -1.271795 1.381091 -0.310838 3 6 0 -0.817981 0.707673 -1.442780 4 6 0 -0.847658 -0.689209 -1.436827 5 6 0 -1.329814 -1.332767 -0.299238 6 6 0 -2.423645 -0.710108 0.499259 7 1 0 -1.099963 2.465237 -0.209285 8 1 0 -2.341787 1.197769 1.547616 9 1 0 -3.352260 1.200677 0.057129 10 1 0 -0.354568 -1.259062 -2.239012 11 1 0 -1.203876 -2.422212 -0.187618 12 1 0 -3.401226 -1.057896 0.061606 13 1 0 -2.394801 -1.090636 1.554818 14 1 0 -0.301668 1.249213 -2.249969 15 6 0 1.491588 1.102120 0.253515 16 6 0 0.284134 0.701133 1.027707 17 6 0 0.250223 -0.707057 1.037455 18 6 0 1.436632 -1.176625 0.269438 19 8 0 2.156260 -0.057096 -0.193442 20 1 0 -0.126869 1.361378 1.795568 21 1 0 -0.192831 -1.335579 1.814093 22 8 0 1.896010 -2.270055 -0.019148 23 8 0 2.003194 2.167986 -0.049878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490527 0.000000 3 C 2.496887 1.393102 0.000000 4 C 2.891924 2.394554 1.397210 0.000000 5 C 2.521069 2.714504 2.394380 1.393109 0.000000 6 C 1.523020 2.521137 2.891327 2.496518 1.490559 7 H 2.211414 1.102366 2.165654 3.394267 3.806017 8 H 1.122441 2.152288 3.391850 3.834059 3.292199 9 H 1.126168 2.120445 2.985859 3.475141 3.261231 10 H 3.988162 3.395522 2.171816 1.100623 2.172386 11 H 3.512144 3.805905 3.394190 2.165806 1.102365 12 H 2.169986 3.259119 3.471825 2.983613 2.120498 13 H 2.178632 3.294124 3.834823 3.391864 2.151824 14 H 3.476031 2.172272 1.100636 2.171816 3.395447 15 C 3.899619 2.834184 2.892596 3.396790 3.767562 16 C 2.728856 2.162166 2.705182 3.047611 2.915882 17 C 3.094135 2.914583 3.048620 2.706978 2.162124 18 C 4.318435 3.770173 3.400816 2.892559 2.828604 19 O 4.679320 3.719372 3.315392 3.311963 3.713657 20 H 2.667389 2.397538 3.375184 3.895231 3.618523 21 H 3.344018 3.613833 3.895242 3.378620 2.399772 22 O 5.304169 4.842618 4.273095 3.469381 3.370891 23 O 4.629459 3.378291 3.468676 4.267850 4.840082 6 7 8 9 10 6 C 0.000000 7 H 3.512405 0.000000 8 H 2.178474 2.497060 0.000000 9 H 2.170001 2.596716 1.800727 0.000000 10 H 3.475709 4.306485 4.931897 4.506522 0.000000 11 H 2.211546 4.888602 4.172546 4.219097 2.506483 12 H 1.126127 4.216831 2.901493 2.259108 3.823014 13 H 1.122426 4.175273 2.289030 2.899986 4.310924 14 H 3.987478 2.506068 4.311193 3.825071 2.508857 15 C 4.321297 2.964524 4.047049 4.848829 3.898225 16 C 3.098859 2.560847 2.722575 3.796700 3.862869 17 C 2.727496 3.666172 3.256861 4.192657 3.377235 18 C 3.895150 4.463927 4.641975 5.350713 3.083426 19 O 4.677798 4.118908 4.983814 5.655845 3.454466 20 H 3.353603 2.486937 2.234750 3.667580 4.816263 21 H 2.663932 4.400358 3.332698 4.416051 4.057052 22 O 4.621861 5.606693 5.695567 6.292547 3.318886 23 O 5.308661 3.121434 4.729922 5.443163 4.700639 11 12 13 14 15 11 H 0.000000 12 H 2.598426 0.000000 13 H 2.495492 1.801013 0.000000 14 H 4.306580 4.502599 4.932799 0.000000 15 C 4.458816 5.351834 4.648181 3.082991 0.000000 16 C 3.666944 4.196358 3.265727 3.374421 1.489331 17 C 2.560657 3.795847 2.722306 3.865065 2.329950 18 C 2.955109 4.843776 4.042211 3.905610 2.279463 19 O 4.109054 5.652637 4.983651 3.460803 1.409022 20 H 4.405511 4.425034 3.348708 4.050865 2.250455 21 H 2.491953 3.666349 2.230671 4.817633 3.348887 22 O 3.108188 5.434756 4.720112 4.710797 3.407267 23 O 5.601266 6.294958 5.704035 3.316162 1.220597 16 17 18 19 20 16 C 0.000000 17 C 1.408632 0.000000 18 C 2.330064 1.489264 0.000000 19 O 2.360291 2.360198 1.409066 0.000000 20 H 1.092913 2.235030 3.348890 3.343787 0.000000 21 H 2.234747 1.092933 2.250860 3.344091 2.697827 22 O 3.538645 2.503595 1.220615 2.235016 4.535697 23 O 2.503600 3.538512 3.407253 2.234957 2.931460 21 22 23 21 H 0.000000 22 O 2.932111 0.000000 23 O 4.535623 4.439442 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 -2.402506 -0.759165 -0.518625 2 6 0 -1.305545 -1.358477 0.293270 3 6 0 -0.847526 -0.703246 1.434157 4 6 0 -0.845422 0.693957 1.437685 5 6 0 -1.301820 1.356016 0.300086 6 6 0 -2.401732 0.763845 -0.513113 7 1 0 -1.157397 -2.445542 0.185782 8 1 0 -2.353077 -1.138259 -1.573953 9 1 0 -3.377722 -1.128250 -0.093203 10 1 0 -0.347302 1.246991 2.248488 11 1 0 -1.150106 2.443041 0.197286 12 1 0 -3.375352 1.130831 -0.082361 13 1 0 -2.354050 1.150756 -1.565665 14 1 0 -0.351471 -1.261856 2.242417 15 6 0 1.468787 -1.138685 -0.242804 16 6 0 0.278292 -0.705075 -1.025627 17 6 0 0.276457 0.703556 -1.025854 18 6 0 1.465738 1.140776 -0.243322 19 8 0 2.155254 0.002044 0.218548 20 1 0 -0.140151 -1.350576 -1.801959 21 1 0 -0.144682 1.347247 -1.802260 22 8 0 1.947011 2.221484 0.057256 23 8 0 1.953105 -2.217953 0.057986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578287 0.8578569 0.6507555 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 468.6004830737 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000369 -0.000052 -0.000309 Ang= 0.06 deg. 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) = -0.515039182265E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053865 -0.000035527 -0.000010694 2 6 0.000072377 -0.000011215 0.000011986 3 6 0.000000177 -0.000024046 -0.000032996 4 6 0.000034783 0.000035711 0.000011799 5 6 -0.000024915 0.000030204 0.000049540 6 6 0.000011582 0.000017819 -0.000009407 7 1 0.000004337 0.000000204 0.000006629 8 1 0.000074549 0.000001156 -0.000023073 9 1 0.000010234 -0.000018548 0.000000261 10 1 -0.000007411 0.000000499 -0.000006964 11 1 0.000010882 0.000002156 -0.000002142 12 1 -0.000003005 0.000001964 0.000015407 13 1 -0.000014124 0.000026909 -0.000001021 14 1 -0.000005848 -0.000005440 -0.000007001 15 6 -0.000010756 -0.000053046 0.000006776 16 6 -0.000068325 -0.000066631 -0.000043725 17 6 0.000032667 0.000043835 -0.000114651 18 6 0.000038439 0.000062794 0.000064977 19 8 -0.000064660 -0.000005025 0.000025322 20 1 0.000020624 -0.000014138 0.000058096 21 1 0.000035464 -0.000013663 -0.000011493 22 8 -0.000046416 0.000120955 0.000009240 23 8 -0.000046791 -0.000096927 0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120955 RMS 0.000039081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128006 RMS 0.000025440 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06826 0.00039 0.00336 0.00948 0.01310 Eigenvalues --- 0.01718 0.02057 0.02148 0.02364 0.02510 Eigenvalues --- 0.02701 0.03067 0.03187 0.03507 0.03610 Eigenvalues --- 0.03717 0.03945 0.03997 0.04586 0.04980 Eigenvalues --- 0.05081 0.05357 0.05895 0.06647 0.06710 Eigenvalues --- 0.06977 0.07118 0.07527 0.08249 0.08906 Eigenvalues --- 0.09645 0.10885 0.11312 0.14090 0.15657 Eigenvalues --- 0.15709 0.17009 0.19823 0.24984 0.25013 Eigenvalues --- 0.25774 0.26276 0.29322 0.29413 0.30310 Eigenvalues --- 0.30877 0.30918 0.31302 0.32712 0.33183 Eigenvalues --- 0.33351 0.33437 0.33464 0.33577 0.33639 Eigenvalues --- 0.36175 0.42423 0.42844 0.44359 0.44987 Eigenvalues --- 0.53541 0.95547 0.96385 Eigenvectors required to have negative eigenvalues: R7 R14 D83 D85 D95 1 0.54762 0.51493 0.13813 -0.13436 -0.12572 D22 R5 D47 D75 D80 1 0.12484 -0.12424 0.12176 0.12150 0.12138 RFO step: Lambda0=3.840006255D-08 Lambda=-2.13741867D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268792 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 0.00001 0.00000 -0.00019 -0.00019 2.81650 R2 2.87809 -0.00005 0.00000 -0.00066 -0.00066 2.87743 R3 2.12111 -0.00001 0.00000 0.00004 0.00004 2.12115 R4 2.12815 -0.00002 0.00000 -0.00032 -0.00032 2.12783 R5 2.63258 0.00001 0.00000 -0.00010 -0.00010 2.63248 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 4.08590 -0.00003 0.00000 0.00042 0.00042 4.08633 R8 2.64034 -0.00005 0.00000 -0.00043 -0.00043 2.63991 R9 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R10 2.63259 0.00001 0.00000 -0.00023 -0.00023 2.63236 R11 2.07988 0.00000 0.00000 -0.00003 -0.00003 2.07985 R12 2.81675 -0.00002 0.00000 -0.00031 -0.00031 2.81644 R13 2.08317 0.00000 0.00000 -0.00011 -0.00011 2.08306 R14 4.08582 -0.00003 0.00000 0.00140 0.00140 4.08722 R15 2.12807 0.00000 0.00000 -0.00006 -0.00006 2.12801 R16 2.12108 -0.00001 0.00000 -0.00019 -0.00019 2.12088 R17 4.22307 -0.00005 0.00000 -0.01738 -0.01738 4.20568 R18 4.21536 0.00001 0.00000 0.01345 0.01344 4.22880 R19 2.81443 -0.00009 0.00000 -0.00100 -0.00100 2.81343 R20 2.66267 -0.00011 0.00000 -0.00086 -0.00086 2.66180 R21 2.30659 -0.00011 0.00000 -0.00038 -0.00038 2.30622 R22 2.66193 -0.00012 0.00000 -0.00114 -0.00114 2.66079 R23 2.06531 0.00000 0.00000 -0.00004 -0.00005 2.06526 R24 2.81430 -0.00010 0.00000 -0.00096 -0.00096 2.81334 R25 2.06534 -0.00001 0.00000 -0.00021 -0.00021 2.06514 R26 2.66275 -0.00011 0.00000 -0.00097 -0.00097 2.66178 R27 2.30663 -0.00013 0.00000 -0.00043 -0.00043 2.30620 A1 1.98202 0.00001 0.00000 0.00000 -0.00001 1.98201 A2 1.92189 -0.00001 0.00000 -0.00109 -0.00109 1.92080 A3 1.87524 0.00000 0.00000 0.00099 0.00100 1.87624 A4 1.91890 -0.00001 0.00000 -0.00051 -0.00050 1.91840 A5 1.90372 0.00000 0.00000 0.00015 0.00015 1.90386 A6 1.85732 0.00001 0.00000 0.00056 0.00055 1.85787 A7 2.09317 0.00000 0.00000 0.00085 0.00085 2.09402 A8 2.02895 0.00000 0.00000 -0.00022 -0.00022 2.02873 A9 1.65623 -0.00002 0.00000 -0.00266 -0.00267 1.65357 A10 2.09379 0.00000 0.00000 -0.00041 -0.00041 2.09339 A11 1.68764 0.00001 0.00000 0.00130 0.00130 1.68894 A12 1.71134 0.00000 0.00000 0.00073 0.00074 1.71208 A13 2.06338 -0.00002 0.00000 0.00011 0.00010 2.06348 A14 2.10699 0.00002 0.00000 -0.00002 -0.00002 2.10698 A15 2.10018 0.00000 0.00000 -0.00008 -0.00008 2.10009 A16 2.06313 0.00001 0.00000 -0.00015 -0.00015 2.06298 A17 2.10019 -0.00001 0.00000 0.00020 0.00020 2.10039 A18 2.10719 0.00000 0.00000 0.00009 0.00009 2.10728 A19 2.09261 0.00001 0.00000 -0.00037 -0.00037 2.09224 A20 2.09403 -0.00001 0.00000 0.00015 0.00015 2.09418 A21 1.68930 -0.00001 0.00000 -0.00043 -0.00043 1.68887 A22 2.02911 0.00001 0.00000 0.00061 0.00062 2.02972 A23 1.65509 0.00000 0.00000 0.00086 0.00086 1.65595 A24 1.71117 0.00000 0.00000 -0.00143 -0.00143 1.70974 A25 1.98191 -0.00002 0.00000 0.00006 0.00006 1.98197 A26 1.90374 0.00000 0.00000 -0.00015 -0.00015 1.90358 A27 1.91913 0.00000 0.00000 -0.00046 -0.00045 1.91868 A28 1.87532 0.00001 0.00000 -0.00003 -0.00002 1.87529 A29 1.92123 0.00001 0.00000 0.00037 0.00037 1.92160 A30 1.85781 -0.00001 0.00000 0.00022 0.00022 1.85803 A31 1.74327 0.00002 0.00000 0.00654 0.00655 1.74982 A32 1.74356 -0.00001 0.00000 -0.00297 -0.00297 1.74059 A33 1.90269 0.00003 0.00000 0.00046 0.00046 1.90315 A34 2.35200 0.00000 0.00000 -0.00001 -0.00001 2.35199 A35 2.02846 -0.00003 0.00000 -0.00045 -0.00045 2.02801 A36 1.74867 -0.00003 0.00000 -0.00200 -0.00200 1.74667 A37 1.87690 0.00001 0.00000 -0.00041 -0.00041 1.87649 A38 1.54514 0.00002 0.00000 0.00192 0.00192 1.54706 A39 1.86740 -0.00001 0.00000 -0.00011 -0.00011 1.86728 A40 2.10303 0.00000 0.00000 0.00038 0.00039 2.10341 A41 2.20187 0.00000 0.00000 -0.00016 -0.00017 2.20170 A42 1.87824 0.00001 0.00000 0.00039 0.00039 1.87863 A43 1.74376 0.00001 0.00000 -0.00146 -0.00146 1.74229 A44 1.54744 0.00000 0.00000 0.00073 0.00073 1.54817 A45 1.86759 -0.00001 0.00000 -0.00019 -0.00019 1.86740 A46 2.20133 0.00000 0.00000 0.00050 0.00050 2.20183 A47 2.10375 0.00001 0.00000 -0.00024 -0.00023 2.10351 A48 1.90260 0.00003 0.00000 0.00052 0.00052 1.90312 A49 2.35208 0.00000 0.00000 -0.00004 -0.00004 2.35204 A50 2.02847 -0.00003 0.00000 -0.00046 -0.00046 2.02800 A51 1.88445 -0.00004 0.00000 -0.00067 -0.00067 1.88378 A52 1.82404 -0.00002 0.00000 -0.00137 -0.00138 1.82266 A53 1.82805 -0.00001 0.00000 -0.00185 -0.00185 1.82619 D1 0.56033 0.00001 0.00000 -0.00539 -0.00539 0.55495 D2 -2.96698 0.00001 0.00000 -0.00487 -0.00487 -2.97185 D3 -1.19585 0.00001 0.00000 -0.00547 -0.00547 -1.20131 D4 2.72075 0.00000 0.00000 -0.00690 -0.00690 2.71386 D5 -0.80656 0.00000 0.00000 -0.00639 -0.00638 -0.81294 D6 0.96457 -0.00001 0.00000 -0.00699 -0.00698 0.95760 D7 -1.54651 0.00001 0.00000 -0.00626 -0.00626 -1.55277 D8 1.20937 0.00001 0.00000 -0.00574 -0.00574 1.20362 D9 2.98050 0.00000 0.00000 -0.00634 -0.00634 2.97416 D10 0.00279 0.00000 0.00000 0.00672 0.00672 0.00951 D11 -2.08798 -0.00001 0.00000 0.00682 0.00682 -2.08116 D12 2.16407 0.00000 0.00000 0.00690 0.00690 2.17097 D13 -2.15925 0.00001 0.00000 0.00855 0.00855 -2.15070 D14 2.03317 0.00000 0.00000 0.00865 0.00865 2.04181 D15 0.00202 0.00001 0.00000 0.00873 0.00873 0.01075 D16 2.09352 0.00000 0.00000 0.00808 0.00808 2.10161 D17 0.00276 0.00000 0.00000 0.00818 0.00818 0.01094 D18 -2.02839 0.00000 0.00000 0.00826 0.00826 -2.02012 D19 -0.58660 0.00000 0.00000 0.00327 0.00329 -0.58331 D20 1.61004 0.00000 0.00000 0.00213 0.00214 1.61217 D21 -2.61380 -0.00001 0.00000 0.00235 0.00236 -2.61144 D22 -0.58757 -0.00001 0.00000 0.00083 0.00083 -0.58674 D23 2.72362 0.00000 0.00000 0.00081 0.00081 2.72444 D24 2.95410 0.00000 0.00000 0.00024 0.00024 2.95434 D25 -0.01790 0.00000 0.00000 0.00022 0.00023 -0.01767 D26 1.15073 -0.00002 0.00000 -0.00133 -0.00133 1.14940 D27 -1.82127 -0.00001 0.00000 -0.00134 -0.00135 -1.82261 D28 3.05039 -0.00001 0.00000 0.00122 0.00122 3.05161 D29 1.10247 0.00001 0.00000 0.00230 0.00230 1.10476 D30 -1.12548 0.00000 0.00000 0.00183 0.00183 -1.12365 D31 0.93945 -0.00001 0.00000 0.00063 0.00063 0.94008 D32 -1.00847 0.00001 0.00000 0.00171 0.00170 -1.00676 D33 3.04677 -0.00001 0.00000 0.00124 0.00124 3.04801 D34 -1.18350 -0.00001 0.00000 0.00058 0.00058 -1.18293 D35 -3.13142 0.00001 0.00000 0.00165 0.00165 -3.12977 D36 0.92381 -0.00001 0.00000 0.00118 0.00119 0.92500 D37 0.00026 0.00001 0.00000 0.00185 0.00185 0.00211 D38 -2.97218 0.00000 0.00000 0.00089 0.00088 -2.97130 D39 2.97294 0.00000 0.00000 0.00187 0.00188 2.97482 D40 0.00050 0.00000 0.00000 0.00091 0.00091 0.00141 D41 0.58865 0.00001 0.00000 -0.00015 -0.00015 0.58850 D42 -2.95345 0.00001 0.00000 0.00111 0.00110 -2.95234 D43 -1.14919 0.00000 0.00000 -0.00082 -0.00082 -1.15000 D44 -2.72280 0.00001 0.00000 0.00083 0.00083 -2.72197 D45 0.01829 0.00001 0.00000 0.00209 0.00209 0.02037 D46 1.82255 0.00000 0.00000 0.00016 0.00016 1.82271 D47 -0.56470 0.00000 0.00000 -0.00449 -0.00449 -0.56919 D48 1.54215 0.00000 0.00000 -0.00466 -0.00466 1.53748 D49 -2.72483 0.00001 0.00000 -0.00423 -0.00423 -2.72906 D50 2.96300 0.00000 0.00000 -0.00561 -0.00561 2.95739 D51 -1.21334 0.00000 0.00000 -0.00578 -0.00578 -1.21912 D52 0.80287 0.00001 0.00000 -0.00534 -0.00535 0.79752 D53 1.19262 0.00000 0.00000 -0.00455 -0.00455 1.18806 D54 -2.98372 0.00000 0.00000 -0.00473 -0.00473 -2.98845 D55 -0.96751 0.00000 0.00000 -0.00429 -0.00429 -0.97180 D56 0.99973 0.00002 0.00000 0.00137 0.00137 1.00110 D57 -0.94681 0.00002 0.00000 0.00206 0.00205 -0.94475 D58 -3.05492 0.00002 0.00000 0.00227 0.00227 -3.05265 D59 -1.11070 0.00000 0.00000 0.00166 0.00166 -1.10904 D60 -3.05724 0.00001 0.00000 0.00235 0.00235 -3.05489 D61 1.11783 0.00001 0.00000 0.00256 0.00256 1.12039 D62 3.12329 0.00000 0.00000 0.00109 0.00110 3.12438 D63 1.17675 0.00001 0.00000 0.00178 0.00178 1.17853 D64 -0.93136 0.00000 0.00000 0.00200 0.00200 -0.92937 D65 -1.60269 0.00001 0.00000 0.00264 0.00263 -1.60006 D66 0.59349 -0.00001 0.00000 0.00266 0.00265 0.59615 D67 2.62072 0.00000 0.00000 0.00293 0.00293 2.62365 D68 -0.35739 0.00001 0.00000 -0.00284 -0.00284 -0.36023 D69 0.34503 0.00002 0.00000 -0.00207 -0.00206 0.34297 D70 -1.94965 -0.00001 0.00000 0.00176 0.00176 -1.94790 D71 0.00564 -0.00001 0.00000 0.00047 0.00047 0.00611 D72 2.68704 -0.00002 0.00000 0.00061 0.00061 2.68765 D73 1.20274 -0.00001 0.00000 0.00129 0.00129 1.20402 D74 -3.12516 -0.00001 0.00000 0.00000 0.00000 -3.12516 D75 -0.44376 -0.00002 0.00000 0.00014 0.00014 -0.44362 D76 -0.00923 0.00000 0.00000 -0.00015 -0.00015 -0.00938 D77 3.12381 0.00000 0.00000 0.00023 0.00023 3.12404 D78 0.00496 -0.00002 0.00000 -0.00149 -0.00149 0.00347 D79 1.86573 -0.00002 0.00000 -0.00305 -0.00305 1.86267 D80 -1.76864 -0.00003 0.00000 -0.00301 -0.00301 -1.77166 D81 -1.86071 0.00001 0.00000 0.00099 0.00099 -1.85972 D82 0.00006 0.00002 0.00000 -0.00058 -0.00058 -0.00052 D83 2.64887 0.00000 0.00000 -0.00054 -0.00054 2.64833 D84 1.77469 0.00002 0.00000 0.00065 0.00065 1.77534 D85 -2.64773 0.00003 0.00000 -0.00092 -0.00092 -2.64865 D86 0.00108 0.00001 0.00000 -0.00088 -0.00088 0.00021 D87 0.68009 0.00000 0.00000 0.00127 0.00127 0.68136 D88 2.44235 -0.00002 0.00000 0.00012 0.00012 2.44247 D89 -1.25319 -0.00003 0.00000 0.00035 0.00035 -1.25284 D90 1.94911 -0.00001 0.00000 0.00029 0.00029 1.94940 D91 -1.20287 0.00001 0.00000 0.00327 0.00327 -1.19960 D92 -0.00574 -0.00002 0.00000 0.00051 0.00051 -0.00523 D93 3.12547 0.00000 0.00000 0.00349 0.00349 3.12896 D94 -2.68768 -0.00001 0.00000 0.00022 0.00022 -2.68745 D95 0.44353 0.00002 0.00000 0.00320 0.00320 0.44673 D96 -0.67383 -0.00001 0.00000 0.00096 0.00096 -0.67287 D97 1.26278 0.00000 0.00000 0.00215 0.00215 1.26493 D98 -2.43180 -0.00002 0.00000 0.00225 0.00225 -2.42956 D99 0.00927 0.00001 0.00000 -0.00022 -0.00022 0.00905 D100 -3.12411 0.00000 0.00000 -0.00258 -0.00257 -3.12668 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.016347 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-1.047419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387490 0.812314 0.495586 2 6 0 -1.271047 1.380086 -0.312232 3 6 0 -0.817489 0.705710 -1.443641 4 6 0 -0.846397 -0.690953 -1.436313 5 6 0 -1.329712 -1.333388 -0.298731 6 6 0 -2.424677 -0.709902 0.497257 7 1 0 -1.099703 2.464474 -0.212435 8 1 0 -2.333136 1.194622 1.549534 9 1 0 -3.350969 1.203627 0.063778 10 1 0 -0.352764 -1.261515 -2.237641 11 1 0 -1.202540 -2.422418 -0.185068 12 1 0 -3.401530 -1.054504 0.055565 13 1 0 -2.400350 -1.092068 1.552230 14 1 0 -0.301882 1.246665 -2.251671 15 6 0 1.489595 1.102894 0.254386 16 6 0 0.283318 0.701495 1.029184 17 6 0 0.250097 -0.706107 1.038693 18 6 0 1.435362 -1.174534 0.269198 19 8 0 2.154255 -0.055264 -0.193893 20 1 0 -0.127717 1.361248 1.797415 21 1 0 -0.191456 -1.335373 1.815429 22 8 0 1.893270 -2.267424 -0.022793 23 8 0 2.000472 2.168821 -0.049217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490429 0.000000 3 C 2.497372 1.393048 0.000000 4 C 2.892579 2.394387 1.396982 0.000000 5 C 2.520688 2.714142 2.393974 1.392985 0.000000 6 C 1.522671 2.520751 2.890345 2.496001 1.490396 7 H 2.211181 1.102368 2.165355 3.393931 3.805799 8 H 1.122462 2.151419 3.390474 3.831588 3.288430 9 H 1.126000 2.120990 2.989775 3.480314 3.263945 10 H 3.988910 3.395364 2.171723 1.100609 2.172318 11 H 3.511536 3.805247 3.393738 2.165738 1.102307 12 H 2.169540 3.255989 3.467455 2.981036 2.120315 13 H 2.177919 3.295920 3.835713 3.392204 2.151873 14 H 3.476469 2.172212 1.100634 2.171559 3.395155 15 C 3.895433 2.831790 2.892003 3.396057 3.766948 16 C 2.725844 2.162390 2.706779 3.048580 2.916500 17 C 3.091510 2.913946 3.048762 2.707061 2.162863 18 C 4.314280 3.766802 3.397716 2.889470 2.827261 19 O 4.674988 3.715767 3.312433 3.309323 3.712494 20 H 2.665082 2.399618 3.377863 3.896797 3.619348 21 H 3.343218 3.614716 3.896084 3.379060 2.401104 22 O 5.298906 4.837459 4.266913 3.462523 3.366923 23 O 4.625055 3.375517 3.467855 4.266967 4.839199 6 7 8 9 10 6 C 0.000000 7 H 3.512248 0.000000 8 H 2.177815 2.497683 0.000000 9 H 2.169680 2.595039 1.800982 0.000000 10 H 3.475164 4.306086 4.929217 4.512503 0.000000 11 H 2.211763 4.888051 4.167742 4.222070 2.506566 12 H 1.126093 4.213483 2.903787 2.258712 3.820553 13 H 1.122324 4.177884 2.287678 2.896442 4.310967 14 H 3.986354 2.505606 4.310204 3.828850 2.508735 15 C 4.320502 2.962480 4.037214 4.845362 3.898065 16 C 3.099714 2.561730 2.712890 3.793704 3.863955 17 C 2.729026 3.666043 3.247588 4.191088 3.377318 18 C 3.894585 4.461044 4.631818 5.348533 3.080454 19 O 4.676843 4.115540 4.973774 5.653202 3.452114 20 H 3.355011 2.490253 2.225552 3.663290 4.817801 21 H 2.667595 4.401816 3.325412 4.415577 4.056950 22 O 4.619631 5.602206 5.685111 6.289494 3.310901 23 O 5.307318 3.118516 4.720724 5.438961 4.700439 11 12 13 14 15 11 H 0.000000 12 H 2.600894 0.000000 13 H 2.494551 1.801050 0.000000 14 H 4.306298 4.497392 4.933852 0.000000 15 C 4.457414 5.349486 4.651228 3.083890 0.000000 16 C 3.666199 4.196377 3.269941 3.376933 1.488804 17 C 2.559974 3.797671 2.727188 3.865810 2.328944 18 C 2.953320 4.843095 4.045449 3.903203 2.278122 19 O 4.107502 5.650439 4.986816 3.458623 1.408565 20 H 4.404727 4.425806 3.353168 4.054449 2.250197 21 H 2.491173 3.671591 2.237785 4.818756 3.347825 22 O 3.103932 5.432515 4.722005 4.704828 3.405705 23 O 5.599752 6.291458 5.706598 3.316928 1.220398 16 17 18 19 20 16 C 0.000000 17 C 1.408027 0.000000 18 C 2.329006 1.488757 0.000000 19 O 2.359874 2.359805 1.408555 0.000000 20 H 1.092887 2.234360 3.347963 3.343533 0.000000 21 H 2.234373 1.092824 2.250164 3.343414 2.697434 22 O 3.537384 2.502894 1.220388 2.234064 4.534844 23 O 2.502921 3.537312 3.405696 2.234084 2.931111 21 22 23 21 H 0.000000 22 O 2.931529 0.000000 23 O 4.534405 4.437619 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 -2.398532 -0.763055 -0.518458 2 6 0 -1.302064 -1.358784 0.296553 3 6 0 -0.845074 -0.700360 1.435947 4 6 0 -0.844338 0.696622 1.436238 5 6 0 -1.303143 1.355357 0.297829 6 6 0 -2.403470 0.759594 -0.511880 7 1 0 -1.152776 -2.446005 0.192241 8 1 0 -2.342299 -1.140682 -1.573994 9 1 0 -3.374128 -1.136180 -0.097903 10 1 0 -0.346353 1.252206 2.245360 11 1 0 -1.151875 2.442046 0.191514 12 1 0 -3.376951 1.122437 -0.077411 13 1 0 -2.361062 1.146899 -1.564404 14 1 0 -0.348714 -1.256528 2.245699 15 6 0 1.469072 -1.137156 -0.242629 16 6 0 0.278960 -0.706034 -1.026403 17 6 0 0.275636 0.701988 -1.028273 18 6 0 1.463205 1.140957 -0.245085 19 8 0 2.153823 0.004176 0.218384 20 1 0 -0.138651 -1.352720 -1.802161 21 1 0 -0.145118 1.344704 -1.805541 22 8 0 1.941358 2.222277 0.057346 23 8 0 1.954371 -2.215323 0.059716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581610 0.8588134 0.6515653 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 468.7080001472 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000594 -0.000085 -0.000636 Ang= 0.10 deg. 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) = -0.515006892774E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016018 0.000124203 0.000050562 2 6 -0.000008236 0.000129776 -0.000127436 3 6 -0.000004933 0.000341732 0.000002188 4 6 -0.000026036 -0.000279881 -0.000044438 5 6 0.000012342 -0.000099621 0.000051780 6 6 -0.000022323 -0.000148570 0.000055676 7 1 0.000034156 0.000008339 0.000044453 8 1 -0.000075526 0.000069818 0.000015682 9 1 -0.000026348 0.000033342 -0.000038712 10 1 0.000029868 -0.000007144 -0.000007751 11 1 -0.000045678 -0.000041500 -0.000024521 12 1 -0.000028573 -0.000060569 0.000001912 13 1 0.000018905 -0.000050294 0.000048698 14 1 0.000014398 0.000015041 -0.000002602 15 6 0.000076417 0.000346565 -0.000051188 16 6 -0.000262868 0.000305722 0.000224952 17 6 -0.000201505 -0.000354885 0.000230990 18 6 -0.000044090 -0.000299147 -0.000176376 19 8 0.000299024 0.000017395 -0.000144374 20 1 -0.000008449 0.000065448 0.000017911 21 1 -0.000123060 -0.000046080 0.000000287 22 8 0.000235633 -0.000562473 -0.000021093 23 8 0.000172901 0.000492784 -0.000106603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562473 RMS 0.000161231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648387 RMS 0.000123498 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07020 0.00004 0.00295 0.00869 0.01311 Eigenvalues --- 0.01718 0.02066 0.02148 0.02360 0.02500 Eigenvalues --- 0.02702 0.03069 0.03159 0.03510 0.03592 Eigenvalues --- 0.03697 0.03952 0.03990 0.04606 0.04961 Eigenvalues --- 0.05085 0.05353 0.05903 0.06647 0.06701 Eigenvalues --- 0.06989 0.07111 0.07529 0.08246 0.08910 Eigenvalues --- 0.09635 0.10890 0.11312 0.14084 0.15657 Eigenvalues --- 0.15701 0.17006 0.19871 0.24984 0.25017 Eigenvalues --- 0.25792 0.26279 0.29328 0.29401 0.30319 Eigenvalues --- 0.30877 0.30918 0.31303 0.32830 0.33176 Eigenvalues --- 0.33352 0.33444 0.33467 0.33577 0.33640 Eigenvalues --- 0.36205 0.42614 0.42850 0.44535 0.44994 Eigenvalues --- 0.53641 0.95548 0.96567 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D95 1 0.55542 0.51075 -0.13817 0.13105 -0.12799 D75 D22 R5 D84 D1 1 0.12741 0.12583 -0.12442 -0.12135 -0.11892 RFO step: Lambda0=3.528390603D-08 Lambda=-8.28493681D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00990171 RMS(Int)= 0.00011017 Iteration 2 RMS(Cart)= 0.00010735 RMS(Int)= 0.00004338 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81650 0.00012 0.00000 -0.00041 -0.00042 2.81608 R2 2.87743 0.00032 0.00000 -0.00048 -0.00044 2.87700 R3 2.12115 0.00004 0.00000 -0.00046 -0.00043 2.12072 R4 2.12783 0.00005 0.00000 0.00048 0.00048 2.12832 R5 2.63248 0.00001 0.00000 0.00008 0.00009 2.63257 R6 2.08317 0.00002 0.00000 -0.00013 -0.00013 2.08304 R7 4.08633 0.00004 0.00000 -0.00231 -0.00228 4.08404 R8 2.63991 0.00040 0.00000 -0.00072 -0.00071 2.63921 R9 2.07990 0.00002 0.00000 -0.00010 -0.00010 2.07980 R10 2.63236 0.00011 0.00000 -0.00040 -0.00039 2.63197 R11 2.07985 0.00002 0.00000 -0.00008 -0.00008 2.07977 R12 2.81644 0.00007 0.00000 -0.00018 -0.00021 2.81623 R13 2.08306 0.00003 0.00000 -0.00004 -0.00004 2.08301 R14 4.08722 0.00002 0.00000 0.00174 0.00175 4.08897 R15 2.12801 0.00004 0.00000 -0.00021 -0.00021 2.12780 R16 2.12088 0.00006 0.00000 0.00035 0.00036 2.12125 R17 4.20568 0.00005 0.00000 0.04798 0.04799 4.25368 R18 4.22880 0.00001 0.00000 -0.04100 -0.04101 4.18779 R19 2.81343 0.00050 0.00000 -0.00095 -0.00095 2.81248 R20 2.66180 0.00054 0.00000 -0.00091 -0.00090 2.66090 R21 2.30622 0.00053 0.00000 -0.00037 -0.00037 2.30585 R22 2.66079 0.00065 0.00000 -0.00067 -0.00075 2.66004 R23 2.06526 0.00007 0.00000 -0.00034 -0.00040 2.06486 R24 2.81334 0.00052 0.00000 -0.00121 -0.00122 2.81213 R25 2.06514 0.00008 0.00000 -0.00017 -0.00020 2.06493 R26 2.66178 0.00057 0.00000 -0.00067 -0.00066 2.66112 R27 2.30620 0.00060 0.00000 -0.00038 -0.00038 2.30582 A1 1.98201 0.00003 0.00000 -0.00018 -0.00032 1.98169 A2 1.92080 -0.00003 0.00000 0.00303 0.00297 1.92377 A3 1.87624 -0.00002 0.00000 -0.00272 -0.00263 1.87361 A4 1.91840 0.00002 0.00000 0.00101 0.00118 1.91958 A5 1.90386 0.00000 0.00000 -0.00091 -0.00093 1.90293 A6 1.85787 -0.00001 0.00000 -0.00037 -0.00042 1.85745 A7 2.09402 -0.00002 0.00000 -0.00326 -0.00327 2.09075 A8 2.02873 0.00000 0.00000 0.00080 0.00081 2.02954 A9 1.65357 0.00000 0.00000 0.00734 0.00728 1.66085 A10 2.09339 0.00002 0.00000 0.00051 0.00051 2.09390 A11 1.68894 0.00000 0.00000 -0.00106 -0.00103 1.68791 A12 1.71208 -0.00002 0.00000 -0.00118 -0.00116 1.71092 A13 2.06348 0.00000 0.00000 -0.00065 -0.00068 2.06281 A14 2.10698 -0.00001 0.00000 0.00037 0.00038 2.10736 A15 2.10009 0.00001 0.00000 0.00021 0.00023 2.10032 A16 2.06298 0.00001 0.00000 0.00055 0.00052 2.06350 A17 2.10039 -0.00001 0.00000 -0.00042 -0.00040 2.10000 A18 2.10728 -0.00001 0.00000 -0.00039 -0.00038 2.10690 A19 2.09224 -0.00002 0.00000 0.00281 0.00279 2.09503 A20 2.09418 0.00003 0.00000 -0.00059 -0.00059 2.09360 A21 1.68887 -0.00001 0.00000 -0.00055 -0.00051 1.68835 A22 2.02972 -0.00001 0.00000 -0.00168 -0.00166 2.02806 A23 1.65595 0.00002 0.00000 -0.00411 -0.00417 1.65178 A24 1.70974 0.00000 0.00000 0.00328 0.00329 1.71303 A25 1.98197 0.00001 0.00000 0.00016 0.00004 1.98201 A26 1.90358 0.00000 0.00000 -0.00001 -0.00002 1.90356 A27 1.91868 0.00004 0.00000 0.00001 0.00016 1.91884 A28 1.87529 -0.00001 0.00000 0.00109 0.00116 1.87645 A29 1.92160 -0.00003 0.00000 -0.00058 -0.00063 1.92097 A30 1.85803 -0.00001 0.00000 -0.00070 -0.00073 1.85729 A31 1.74982 0.00001 0.00000 -0.01950 -0.01950 1.73032 A32 1.74059 0.00001 0.00000 0.01228 0.01224 1.75283 A33 1.90315 -0.00016 0.00000 0.00053 0.00052 1.90367 A34 2.35199 0.00001 0.00000 -0.00026 -0.00025 2.35174 A35 2.02801 0.00015 0.00000 -0.00026 -0.00026 2.02775 A36 1.74667 0.00000 0.00000 0.00085 0.00086 1.74752 A37 1.87649 -0.00002 0.00000 0.00241 0.00240 1.87889 A38 1.54706 -0.00001 0.00000 -0.00179 -0.00179 1.54527 A39 1.86728 0.00006 0.00000 -0.00034 -0.00033 1.86696 A40 2.10341 -0.00005 0.00000 0.00033 0.00038 2.10380 A41 2.20170 -0.00001 0.00000 -0.00058 -0.00065 2.20105 A42 1.87863 -0.00003 0.00000 -0.00246 -0.00248 1.87615 A43 1.74229 0.00003 0.00000 0.00594 0.00594 1.74824 A44 1.54817 -0.00002 0.00000 -0.00437 -0.00435 1.54382 A45 1.86740 0.00005 0.00000 0.00000 0.00003 1.86743 A46 2.20183 -0.00002 0.00000 0.00016 0.00008 2.20190 A47 2.10351 -0.00002 0.00000 0.00073 0.00078 2.10429 A48 1.90312 -0.00017 0.00000 0.00037 0.00036 1.90348 A49 2.35204 0.00001 0.00000 0.00006 0.00007 2.35211 A50 2.02800 0.00016 0.00000 -0.00044 -0.00043 2.02757 A51 1.88378 0.00022 0.00000 -0.00059 -0.00059 1.88319 A52 1.82266 0.00001 0.00000 0.00660 0.00645 1.82911 A53 1.82619 0.00003 0.00000 0.00088 0.00076 1.82696 D1 0.55495 0.00000 0.00000 0.02277 0.02273 0.57768 D2 -2.97185 0.00002 0.00000 0.01759 0.01757 -2.95428 D3 -1.20131 0.00000 0.00000 0.02021 0.02021 -1.18111 D4 2.71386 0.00003 0.00000 0.02630 0.02634 2.74019 D5 -0.81294 0.00005 0.00000 0.02111 0.02117 -0.79177 D6 0.95760 0.00002 0.00000 0.02374 0.02381 0.98141 D7 -1.55277 -0.00001 0.00000 0.02592 0.02593 -1.52684 D8 1.20362 0.00001 0.00000 0.02074 0.02077 1.22439 D9 2.97416 -0.00001 0.00000 0.02336 0.02341 2.99756 D10 0.00951 -0.00001 0.00000 -0.02926 -0.02926 -0.01975 D11 -2.08116 0.00000 0.00000 -0.03074 -0.03074 -2.11190 D12 2.17097 -0.00001 0.00000 -0.02990 -0.02994 2.14103 D13 -2.15070 -0.00001 0.00000 -0.03388 -0.03384 -2.18454 D14 2.04181 0.00000 0.00000 -0.03535 -0.03532 2.00649 D15 0.01075 -0.00001 0.00000 -0.03452 -0.03451 -0.02376 D16 2.10161 -0.00001 0.00000 -0.03348 -0.03346 2.06814 D17 0.01094 0.00000 0.00000 -0.03495 -0.03494 -0.02401 D18 -2.02012 -0.00002 0.00000 -0.03411 -0.03414 -2.05426 D19 -0.58331 -0.00001 0.00000 -0.01679 -0.01661 -0.59992 D20 1.61217 0.00002 0.00000 -0.01414 -0.01406 1.59812 D21 -2.61144 0.00003 0.00000 -0.01490 -0.01478 -2.62622 D22 -0.58674 0.00003 0.00000 -0.00432 -0.00426 -0.59100 D23 2.72444 0.00001 0.00000 -0.00391 -0.00388 2.72056 D24 2.95434 0.00001 0.00000 0.00104 0.00107 2.95541 D25 -0.01767 0.00000 0.00000 0.00144 0.00146 -0.01621 D26 1.14940 0.00002 0.00000 0.00296 0.00295 1.15235 D27 -1.82261 0.00001 0.00000 0.00336 0.00333 -1.81928 D28 3.05161 0.00005 0.00000 0.00193 0.00192 3.05352 D29 1.10476 -0.00002 0.00000 0.00119 0.00116 1.10593 D30 -1.12365 0.00000 0.00000 0.00199 0.00203 -1.12162 D31 0.94008 0.00006 0.00000 0.00405 0.00406 0.94414 D32 -1.00676 0.00000 0.00000 0.00331 0.00330 -1.00346 D33 3.04801 0.00001 0.00000 0.00411 0.00417 3.05218 D34 -1.18293 0.00004 0.00000 0.00404 0.00404 -1.17889 D35 -3.12977 -0.00002 0.00000 0.00330 0.00328 -3.12649 D36 0.92500 -0.00001 0.00000 0.00410 0.00415 0.92915 D37 0.00211 -0.00001 0.00000 -0.00534 -0.00535 -0.00323 D38 -2.97130 -0.00001 0.00000 -0.00358 -0.00360 -2.97490 D39 2.97482 0.00000 0.00000 -0.00573 -0.00571 2.96910 D40 0.00141 0.00000 0.00000 -0.00397 -0.00397 -0.00256 D41 0.58850 -0.00001 0.00000 -0.00274 -0.00279 0.58570 D42 -2.95234 -0.00003 0.00000 -0.00158 -0.00161 -2.95396 D43 -1.15000 -0.00002 0.00000 0.00180 0.00181 -1.14820 D44 -2.72197 -0.00001 0.00000 -0.00451 -0.00455 -2.72652 D45 0.02037 -0.00002 0.00000 -0.00336 -0.00337 0.01701 D46 1.82271 -0.00002 0.00000 0.00003 0.00005 1.82277 D47 -0.56919 0.00003 0.00000 0.02130 0.02134 -0.54785 D48 1.53748 0.00003 0.00000 0.02214 0.02214 1.55963 D49 -2.72906 -0.00001 0.00000 0.02162 0.02159 -2.70747 D50 2.95739 0.00003 0.00000 0.02000 0.02001 2.97740 D51 -1.21912 0.00003 0.00000 0.02083 0.02082 -1.19831 D52 0.79752 0.00000 0.00000 0.02031 0.02026 0.81778 D53 1.18806 0.00003 0.00000 0.01875 0.01877 1.20683 D54 -2.98845 0.00002 0.00000 0.01958 0.01957 -2.96888 D55 -0.97180 -0.00001 0.00000 0.01906 0.01901 -0.95279 D56 1.00110 0.00000 0.00000 0.00419 0.00420 1.00529 D57 -0.94475 -0.00006 0.00000 0.00252 0.00251 -0.94224 D58 -3.05265 -0.00004 0.00000 0.00214 0.00209 -3.05056 D59 -1.10904 0.00002 0.00000 0.00219 0.00221 -1.10683 D60 -3.05489 -0.00004 0.00000 0.00052 0.00053 -3.05436 D61 1.12039 -0.00001 0.00000 0.00014 0.00011 1.12050 D62 3.12438 0.00002 0.00000 0.00419 0.00421 3.12859 D63 1.17853 -0.00003 0.00000 0.00251 0.00252 1.18105 D64 -0.92937 -0.00001 0.00000 0.00214 0.00210 -0.92726 D65 -1.60006 -0.00002 0.00000 -0.01531 -0.01533 -1.61539 D66 0.59615 0.00000 0.00000 -0.01551 -0.01561 0.58053 D67 2.62365 -0.00003 0.00000 -0.01490 -0.01497 2.60868 D68 -0.36023 0.00003 0.00000 0.02173 0.02165 -0.33858 D69 0.34297 -0.00003 0.00000 0.02136 0.02144 0.36440 D70 -1.94790 -0.00002 0.00000 -0.00116 -0.00116 -1.94905 D71 0.00611 -0.00002 0.00000 0.00170 0.00171 0.00782 D72 2.68765 0.00000 0.00000 0.00037 0.00036 2.68800 D73 1.20402 -0.00001 0.00000 -0.00235 -0.00234 1.20168 D74 -3.12516 -0.00001 0.00000 0.00052 0.00052 -3.12463 D75 -0.44362 0.00001 0.00000 -0.00081 -0.00083 -0.44445 D76 -0.00938 0.00002 0.00000 -0.00162 -0.00163 -0.01101 D77 3.12404 0.00001 0.00000 -0.00069 -0.00069 3.12335 D78 0.00347 -0.00002 0.00000 -0.00495 -0.00494 -0.00147 D79 1.86267 0.00002 0.00000 0.00074 0.00074 1.86342 D80 -1.77166 0.00004 0.00000 0.00277 0.00279 -1.76886 D81 -1.85972 -0.00004 0.00000 -0.00676 -0.00677 -1.86649 D82 -0.00052 0.00000 0.00000 -0.00108 -0.00108 -0.00160 D83 2.64833 0.00002 0.00000 0.00096 0.00097 2.64930 D84 1.77534 -0.00005 0.00000 -0.00565 -0.00567 1.76966 D85 -2.64865 0.00000 0.00000 0.00004 0.00001 -2.64864 D86 0.00021 0.00001 0.00000 0.00207 0.00206 0.00227 D87 0.68136 0.00001 0.00000 -0.01082 -0.01085 0.67051 D88 2.44247 0.00000 0.00000 -0.01087 -0.01089 2.43158 D89 -1.25284 0.00004 0.00000 -0.01233 -0.01234 -1.26519 D90 1.94940 0.00001 0.00000 -0.00020 -0.00020 1.94921 D91 -1.19960 -0.00005 0.00000 -0.00116 -0.00117 -1.20076 D92 -0.00523 0.00001 0.00000 0.00012 0.00012 -0.00511 D93 3.12896 -0.00005 0.00000 -0.00085 -0.00085 3.12811 D94 -2.68745 0.00000 0.00000 -0.00160 -0.00157 -2.68902 D95 0.44673 -0.00006 0.00000 -0.00256 -0.00254 0.44419 D96 -0.67287 0.00001 0.00000 -0.01035 -0.01037 -0.68324 D97 1.26493 -0.00005 0.00000 -0.01681 -0.01684 1.24809 D98 -2.42956 -0.00001 0.00000 -0.01473 -0.01476 -2.44432 D99 0.00905 -0.00002 0.00000 0.00095 0.00095 0.01001 D100 -3.12668 0.00003 0.00000 0.00171 0.00172 -3.12496 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.055925 0.001800 NO RMS Displacement 0.009901 0.001200 NO Predicted change in Energy=-4.085984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393002 0.814849 0.488257 2 6 0 -1.268815 1.380751 -0.309660 3 6 0 -0.815902 0.707226 -1.441892 4 6 0 -0.851167 -0.688928 -1.437235 5 6 0 -1.333383 -1.331967 -0.299779 6 6 0 -2.420291 -0.707243 0.506017 7 1 0 -1.094185 2.464255 -0.206795 8 1 0 -2.361104 1.210145 1.538084 9 1 0 -3.351375 1.194047 0.034184 10 1 0 -0.361347 -1.259773 -2.240639 11 1 0 -1.211655 -2.422044 -0.190506 12 1 0 -3.401904 -1.062463 0.084010 13 1 0 -2.377065 -1.078602 1.564443 14 1 0 -0.296047 1.247520 -2.247566 15 6 0 1.490823 1.101487 0.258776 16 6 0 0.283577 0.696370 1.029148 17 6 0 0.252789 -0.710915 1.034516 18 6 0 1.439467 -1.174889 0.265748 19 8 0 2.157365 -0.053640 -0.193019 20 1 0 -0.129854 1.352477 1.798916 21 1 0 -0.190326 -1.343173 1.807772 22 8 0 1.900060 -2.265926 -0.028102 23 8 0 2.000849 2.168942 -0.040059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490205 0.000000 3 C 2.494854 1.393095 0.000000 4 C 2.888965 2.393622 1.396608 0.000000 5 C 2.520438 2.713504 2.393850 1.392780 0.000000 6 C 1.522440 2.520108 2.892946 2.497742 1.490287 7 H 2.211462 1.102297 2.165654 3.393465 3.804887 8 H 1.122236 2.153221 3.394235 3.839129 3.300951 9 H 1.126256 2.118996 2.973956 3.458571 3.250318 10 H 3.984790 3.394781 2.171106 1.100566 2.171867 11 H 3.511948 3.805091 3.393364 2.165173 1.102283 12 H 2.169240 3.267161 3.485338 2.993321 2.121015 13 H 2.177978 3.284646 3.829420 3.389731 2.151462 14 H 3.474068 2.172443 1.100581 2.171319 3.394657 15 C 3.901143 2.831380 2.892870 3.401023 3.769591 16 C 2.733254 2.161182 2.704628 3.047907 2.914577 17 C 3.102671 2.914988 3.047264 2.707167 2.163790 18 C 4.323932 3.767915 3.397805 2.895394 2.834289 19 O 4.682333 3.716153 3.313445 3.317066 3.718983 20 H 2.669964 2.396690 3.374884 3.893623 3.613757 21 H 3.354096 3.614750 3.893045 3.375620 2.397598 22 O 5.309254 4.839348 4.267890 3.470133 3.376573 23 O 4.628024 3.374112 3.469270 4.272414 4.841582 6 7 8 9 10 6 C 0.000000 7 H 3.510706 0.000000 8 H 2.178312 2.494490 0.000000 9 H 2.168974 2.601233 1.800725 0.000000 10 H 3.476875 4.306037 4.937436 4.487351 0.000000 11 H 2.210541 4.887739 4.183546 4.207732 2.505383 12 H 1.125983 4.224675 2.891772 2.257625 3.832481 13 H 1.122515 4.163521 2.288955 2.907904 4.309825 14 H 3.989452 2.506435 4.312424 3.813695 2.508153 15 C 4.316184 2.959081 4.060268 4.848288 3.905529 16 C 3.091067 2.559531 2.741773 3.801383 3.864444 17 C 2.724826 3.665637 3.282756 4.197564 3.377136 18 C 3.895401 4.459379 4.663858 5.349547 3.087412 19 O 4.676620 4.112489 5.001043 5.652837 3.462862 20 H 3.340678 2.487742 2.250948 3.676626 4.816165 21 H 2.659269 4.401358 3.362208 4.424402 4.052880 22 O 4.623874 5.601075 5.717825 6.289107 3.319883 23 O 5.302557 3.113558 4.736714 5.440794 4.709417 11 12 13 14 15 11 H 0.000000 12 H 2.592491 0.000000 13 H 2.498572 1.800622 0.000000 14 H 4.305292 4.518696 4.926753 0.000000 15 C 4.463240 5.352756 4.627971 3.081556 0.000000 16 C 3.667122 4.191605 3.242851 3.372920 1.488299 17 C 2.563832 3.792602 2.707794 3.861185 2.327939 18 C 2.965132 4.846085 4.032592 3.898310 2.276966 19 O 4.118208 5.656849 4.969937 3.454477 1.408089 20 H 4.401716 4.413519 3.318898 4.051253 2.249805 21 H 2.490018 3.655733 2.216085 4.813381 3.346941 22 O 3.119858 5.437988 4.715902 4.700342 3.404297 23 O 5.605352 6.296595 5.682174 3.316299 1.220201 16 17 18 19 20 16 C 0.000000 17 C 1.407632 0.000000 18 C 2.328191 1.488113 0.000000 19 O 2.359510 2.359293 1.408206 0.000000 20 H 1.092678 2.233453 3.346783 3.343104 0.000000 21 H 2.233960 1.092715 2.249974 3.343309 2.696343 22 O 3.536381 2.502143 1.220186 2.233296 4.533364 23 O 2.502138 3.536100 3.404390 2.233331 2.930587 21 22 23 21 H 0.000000 22 O 2.931147 0.000000 23 O 4.533286 4.436029 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 -2.406442 -0.761231 -0.510421 2 6 0 -1.303677 -1.356007 0.296339 3 6 0 -0.846465 -0.697264 1.435518 4 6 0 -0.849209 0.699341 1.435825 5 6 0 -1.305052 1.357496 0.296142 6 6 0 -2.398155 0.761137 -0.522660 7 1 0 -1.153276 -2.442910 0.191074 8 1 0 -2.373345 -1.153408 -1.561380 9 1 0 -3.377824 -1.119628 -0.067228 10 1 0 -0.354232 1.255749 2.246166 11 1 0 -1.156934 2.444827 0.192217 12 1 0 -3.375376 1.137610 -0.108964 13 1 0 -2.335823 1.135170 -1.579189 14 1 0 -0.347320 -1.252393 2.244198 15 6 0 1.467204 -1.139055 -0.243902 16 6 0 0.277395 -0.703184 -1.024546 17 6 0 0.279392 0.704447 -1.024863 18 6 0 1.468863 1.137909 -0.242719 19 8 0 2.155916 -0.001386 0.218808 20 1 0 -0.143534 -1.346730 -1.800827 21 1 0 -0.141221 1.349612 -1.800024 22 8 0 1.951766 2.216867 0.059787 23 8 0 1.949287 -2.219160 0.055865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592682 0.8574978 0.6508292 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 468.6616230855 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000194 0.000216 0.001079 Ang= 0.13 deg. 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) = -0.514868578993E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185846 0.000218382 0.000083227 2 6 0.000020500 0.000358548 -0.000267444 3 6 0.000143851 0.000697686 -0.000085912 4 6 0.000079582 -0.000675732 -0.000085237 5 6 -0.000080056 -0.000300428 -0.000034084 6 6 -0.000176210 -0.000214075 0.000124133 7 1 0.000046374 0.000047703 0.000044678 8 1 0.000247044 0.000005058 0.000027529 9 1 -0.000060870 0.000087687 0.000059703 10 1 0.000010196 -0.000067925 -0.000067714 11 1 0.000100492 -0.000075222 0.000049746 12 1 -0.000055834 -0.000054633 -0.000063590 13 1 -0.000077775 -0.000050399 0.000010350 14 1 -0.000001707 0.000042990 -0.000045451 15 6 0.000035302 0.000708861 -0.000290356 16 6 -0.000682385 0.000584399 0.000670352 17 6 -0.000719324 -0.000639853 0.000423277 18 6 -0.000013174 -0.000658354 -0.000245743 19 8 0.000626878 -0.000001337 -0.000279144 20 1 -0.000142299 0.000181398 0.000162151 21 1 0.000079904 -0.000160765 0.000176710 22 8 0.000389460 -0.001093190 -0.000165388 23 8 0.000415896 0.001059200 -0.000201794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093190 RMS 0.000348213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311543 RMS 0.000256306 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07096 -0.00091 0.00265 0.00870 0.01289 Eigenvalues --- 0.01618 0.02058 0.02150 0.02349 0.02489 Eigenvalues --- 0.02702 0.03056 0.03121 0.03481 0.03588 Eigenvalues --- 0.03689 0.03950 0.03984 0.04589 0.04951 Eigenvalues --- 0.05082 0.05359 0.05900 0.06638 0.06689 Eigenvalues --- 0.06960 0.07108 0.07523 0.08226 0.08902 Eigenvalues --- 0.09588 0.10883 0.11314 0.14085 0.15654 Eigenvalues --- 0.15692 0.16991 0.19891 0.24984 0.25019 Eigenvalues --- 0.25801 0.26272 0.29288 0.29455 0.30333 Eigenvalues --- 0.30877 0.30919 0.31305 0.32904 0.33204 Eigenvalues --- 0.33350 0.33429 0.33464 0.33576 0.33641 Eigenvalues --- 0.36211 0.42684 0.42863 0.44693 0.44992 Eigenvalues --- 0.53705 0.95548 0.96636 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D95 1 0.55208 0.51741 -0.13899 0.13087 -0.12747 D75 R5 D22 D84 D41 1 0.12597 -0.12400 0.12297 -0.12028 -0.11903 RFO step: Lambda0=3.048112137D-08 Lambda=-9.41135775D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06949316 RMS(Int)= 0.00326962 Iteration 2 RMS(Cart)= 0.00360663 RMS(Int)= 0.00117678 Iteration 3 RMS(Cart)= 0.00000789 RMS(Int)= 0.00117677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81608 0.00030 0.00000 0.00629 0.00640 2.82248 R2 2.87700 0.00057 0.00000 0.01350 0.01211 2.88910 R3 2.12072 0.00007 0.00000 0.00015 0.00048 2.12120 R4 2.12832 0.00006 0.00000 0.00105 0.00105 2.12937 R5 2.63257 0.00022 0.00000 0.00700 0.00770 2.64027 R6 2.08304 0.00006 0.00000 0.00187 0.00187 2.08491 R7 4.08404 0.00006 0.00000 -0.01349 -0.01487 4.06917 R8 2.63921 0.00093 0.00000 0.01143 0.01273 2.65194 R9 2.07980 0.00005 0.00000 0.00161 0.00161 2.08140 R10 2.63197 0.00027 0.00000 0.00370 0.00423 2.63620 R11 2.07977 0.00009 0.00000 0.00181 0.00181 2.08158 R12 2.81623 0.00026 0.00000 0.00407 0.00458 2.82082 R13 2.08301 0.00009 0.00000 0.00051 0.00051 2.08353 R14 4.08897 0.00005 0.00000 0.00229 0.00076 4.08973 R15 2.12780 0.00009 0.00000 0.00069 0.00069 2.12849 R16 2.12125 0.00007 0.00000 0.00117 0.00181 2.12306 R17 4.25368 -0.00009 0.00000 -0.07750 -0.07741 4.17626 R18 4.18779 0.00010 0.00000 0.08157 0.08236 4.27015 R19 2.81248 0.00108 0.00000 0.01666 0.01677 2.82925 R20 2.66090 0.00114 0.00000 0.01728 0.01706 2.67796 R21 2.30585 0.00115 0.00000 0.00728 0.00728 2.31312 R22 2.66004 0.00131 0.00000 0.01758 0.01790 2.67794 R23 2.06486 0.00020 0.00000 0.00326 0.00331 2.06817 R24 2.81213 0.00105 0.00000 0.02259 0.02266 2.83479 R25 2.06493 0.00017 0.00000 0.00324 0.00393 2.06886 R26 2.66112 0.00116 0.00000 0.01603 0.01578 2.67690 R27 2.30582 0.00116 0.00000 0.00799 0.00799 2.31380 A1 1.98169 0.00009 0.00000 -0.00505 -0.00625 1.97544 A2 1.92377 -0.00008 0.00000 -0.00836 -0.00774 1.91603 A3 1.87361 -0.00001 0.00000 0.00144 0.00165 1.87525 A4 1.91958 0.00001 0.00000 0.00223 0.00132 1.92090 A5 1.90293 -0.00002 0.00000 0.00552 0.00644 1.90938 A6 1.85745 0.00000 0.00000 0.00507 0.00548 1.86293 A7 2.09075 -0.00003 0.00000 -0.01042 -0.01035 2.08040 A8 2.02954 0.00002 0.00000 0.00625 0.00637 2.03590 A9 1.66085 -0.00007 0.00000 -0.01356 -0.01598 1.64487 A10 2.09390 0.00003 0.00000 -0.00419 -0.00433 2.08957 A11 1.68791 0.00004 0.00000 0.02770 0.02865 1.71656 A12 1.71092 -0.00003 0.00000 0.00626 0.00702 1.71794 A13 2.06281 -0.00003 0.00000 0.00070 0.00017 2.06298 A14 2.10736 0.00000 0.00000 -0.00261 -0.00231 2.10505 A15 2.10032 0.00003 0.00000 0.00177 0.00190 2.10222 A16 2.06350 0.00001 0.00000 0.00072 -0.00003 2.06347 A17 2.10000 0.00002 0.00000 0.00359 0.00386 2.10386 A18 2.10690 -0.00003 0.00000 -0.00488 -0.00453 2.10237 A19 2.09503 -0.00004 0.00000 0.00633 0.00611 2.10114 A20 2.09360 0.00001 0.00000 0.00368 0.00384 2.09743 A21 1.68835 0.00002 0.00000 -0.01217 -0.01114 1.67721 A22 2.02806 0.00004 0.00000 -0.00223 -0.00212 2.02594 A23 1.65178 -0.00002 0.00000 -0.00267 -0.00516 1.64663 A24 1.71303 -0.00004 0.00000 -0.00508 -0.00444 1.70860 A25 1.98201 0.00004 0.00000 0.00506 0.00454 1.98655 A26 1.90356 -0.00001 0.00000 0.00407 0.00466 1.90822 A27 1.91884 0.00004 0.00000 -0.00469 -0.00600 1.91285 A28 1.87645 0.00000 0.00000 0.00212 0.00212 1.87858 A29 1.92097 -0.00006 0.00000 -0.00665 -0.00633 1.91464 A30 1.85729 0.00000 0.00000 0.00011 0.00110 1.85840 A31 1.73032 0.00013 0.00000 0.00391 0.00036 1.73068 A32 1.75283 0.00007 0.00000 0.03429 0.03008 1.78291 A33 1.90367 -0.00036 0.00000 -0.00963 -0.00956 1.89410 A34 2.35174 0.00005 0.00000 0.00224 0.00209 2.35382 A35 2.02775 0.00031 0.00000 0.00723 0.00711 2.03487 A36 1.74752 -0.00011 0.00000 -0.07028 -0.06781 1.67971 A37 1.87889 -0.00002 0.00000 0.01076 0.00805 1.88694 A38 1.54527 0.00006 0.00000 0.03914 0.03867 1.58395 A39 1.86696 0.00013 0.00000 0.00593 0.00546 1.87242 A40 2.10380 -0.00007 0.00000 0.00873 0.00865 2.11245 A41 2.20105 -0.00003 0.00000 -0.00859 -0.00769 2.19336 A42 1.87615 -0.00003 0.00000 -0.00944 -0.01183 1.86432 A43 1.74824 -0.00005 0.00000 -0.00043 0.00206 1.75030 A44 1.54382 0.00005 0.00000 0.01172 0.01077 1.55460 A45 1.86743 0.00011 0.00000 0.00008 -0.00060 1.86682 A46 2.20190 -0.00004 0.00000 0.01453 0.01635 2.21825 A47 2.10429 -0.00007 0.00000 -0.01681 -0.01736 2.08693 A48 1.90348 -0.00034 0.00000 -0.00813 -0.00805 1.89543 A49 2.35211 0.00004 0.00000 -0.00030 -0.00041 2.35170 A50 2.02757 0.00031 0.00000 0.00832 0.00824 2.03581 A51 1.88319 0.00046 0.00000 0.01176 0.01148 1.89467 A52 1.82911 -0.00007 0.00000 0.03632 0.03198 1.86109 A53 1.82696 -0.00007 0.00000 -0.09974 -0.10226 1.72470 D1 0.57768 -0.00005 0.00000 0.06448 0.06430 0.64198 D2 -2.95428 0.00002 0.00000 0.04109 0.04170 -2.91258 D3 -1.18111 -0.00005 0.00000 0.04231 0.04244 -1.13866 D4 2.74019 -0.00003 0.00000 0.05724 0.05561 2.79580 D5 -0.79177 0.00003 0.00000 0.03385 0.03300 -0.75876 D6 0.98141 -0.00003 0.00000 0.03506 0.03374 1.01515 D7 -1.52684 -0.00007 0.00000 0.05969 0.05897 -1.46787 D8 1.22439 0.00000 0.00000 0.03630 0.03637 1.26076 D9 2.99756 -0.00007 0.00000 0.03752 0.03711 3.03467 D10 -0.01975 0.00002 0.00000 -0.08422 -0.08435 -0.10410 D11 -2.11190 0.00001 0.00000 -0.09304 -0.09334 -2.20525 D12 2.14103 0.00000 0.00000 -0.09287 -0.09395 2.04708 D13 -2.18454 0.00005 0.00000 -0.07125 -0.07069 -2.25523 D14 2.00649 0.00004 0.00000 -0.08008 -0.07969 1.92681 D15 -0.02376 0.00003 0.00000 -0.07990 -0.08029 -0.10405 D16 2.06814 0.00005 0.00000 -0.08180 -0.08183 1.98632 D17 -0.02401 0.00004 0.00000 -0.09062 -0.09082 -0.11483 D18 -2.05426 0.00003 0.00000 -0.09044 -0.09142 -2.14568 D19 -0.59992 0.00000 0.00000 -0.08178 -0.08272 -0.68264 D20 1.59812 0.00007 0.00000 -0.09264 -0.09526 1.50286 D21 -2.62622 0.00005 0.00000 -0.08204 -0.08373 -2.70995 D22 -0.59100 0.00007 0.00000 -0.01385 -0.01358 -0.60458 D23 2.72056 0.00004 0.00000 -0.01310 -0.01220 2.70836 D24 2.95541 0.00001 0.00000 0.00814 0.00739 2.96280 D25 -0.01621 -0.00002 0.00000 0.00890 0.00878 -0.00744 D26 1.15235 0.00001 0.00000 -0.01538 -0.01761 1.13473 D27 -1.81928 -0.00002 0.00000 -0.01462 -0.01623 -1.83551 D28 3.05352 0.00006 0.00000 0.07928 0.07986 3.13339 D29 1.10593 -0.00003 0.00000 0.09838 0.09889 1.20482 D30 -1.12162 -0.00001 0.00000 0.09032 0.08960 -1.03202 D31 0.94414 0.00009 0.00000 0.08766 0.08871 1.03285 D32 -1.00346 0.00001 0.00000 0.10675 0.10774 -0.89572 D33 3.05218 0.00002 0.00000 0.09870 0.09845 -3.13256 D34 -1.17889 0.00005 0.00000 0.08399 0.08427 -1.09462 D35 -3.12649 -0.00003 0.00000 0.10309 0.10330 -3.02319 D36 0.92915 -0.00002 0.00000 0.09503 0.09401 1.02316 D37 -0.00323 0.00000 0.00000 -0.01265 -0.01282 -0.01605 D38 -2.97490 -0.00003 0.00000 -0.00836 -0.00785 -2.98275 D39 2.96910 0.00003 0.00000 -0.01385 -0.01462 2.95448 D40 -0.00256 0.00000 0.00000 -0.00956 -0.00966 -0.01222 D41 0.58570 -0.00005 0.00000 -0.01225 -0.01259 0.57312 D42 -2.95396 0.00001 0.00000 0.00952 0.01017 -2.94378 D43 -1.14820 -0.00003 0.00000 -0.00310 -0.00102 -1.14922 D44 -2.72652 -0.00002 0.00000 -0.01569 -0.01670 -2.74322 D45 0.01701 0.00004 0.00000 0.00608 0.00606 0.02307 D46 1.82277 0.00001 0.00000 -0.00654 -0.00513 1.81763 D47 -0.54785 0.00002 0.00000 0.06321 0.06337 -0.48449 D48 1.55963 0.00003 0.00000 0.07297 0.07362 1.63324 D49 -2.70747 -0.00001 0.00000 0.07078 0.07278 -2.63469 D50 2.97740 -0.00002 0.00000 0.04102 0.04028 3.01768 D51 -1.19831 -0.00002 0.00000 0.05078 0.05053 -1.14778 D52 0.81778 -0.00005 0.00000 0.04859 0.04969 0.86747 D53 1.20683 0.00002 0.00000 0.04855 0.04832 1.25515 D54 -2.96888 0.00003 0.00000 0.05831 0.05857 -2.91031 D55 -0.95279 0.00000 0.00000 0.05612 0.05773 -0.89506 D56 1.00529 0.00002 0.00000 0.09748 0.09639 1.10168 D57 -0.94224 -0.00007 0.00000 0.10057 0.09994 -0.84230 D58 -3.05056 -0.00001 0.00000 0.11547 0.11536 -2.93520 D59 -1.10683 0.00006 0.00000 0.09354 0.09286 -1.01397 D60 -3.05436 -0.00003 0.00000 0.09662 0.09641 -2.95795 D61 1.12050 0.00003 0.00000 0.11152 0.11183 1.23233 D62 3.12859 0.00003 0.00000 0.09721 0.09676 -3.05783 D63 1.18105 -0.00006 0.00000 0.10029 0.10032 1.28138 D64 -0.92726 0.00000 0.00000 0.11519 0.11574 -0.81153 D65 -1.61539 -0.00003 0.00000 -0.08589 -0.08457 -1.69996 D66 0.58053 0.00000 0.00000 -0.08748 -0.08746 0.49307 D67 2.60868 -0.00004 0.00000 -0.08831 -0.08757 2.52111 D68 -0.33858 0.00003 0.00000 0.15407 0.15397 -0.18461 D69 0.36440 -0.00004 0.00000 0.14930 0.14711 0.51151 D70 -1.94905 -0.00002 0.00000 0.04973 0.05071 -1.89834 D71 0.00782 -0.00005 0.00000 0.03511 0.03458 0.04240 D72 2.68800 -0.00001 0.00000 0.04403 0.04473 2.73273 D73 1.20168 0.00003 0.00000 0.07323 0.07407 1.27575 D74 -3.12463 0.00000 0.00000 0.05862 0.05794 -3.06669 D75 -0.44445 0.00004 0.00000 0.06753 0.06809 -0.37636 D76 -0.01101 0.00006 0.00000 -0.00706 -0.00624 -0.01725 D77 3.12335 0.00002 0.00000 -0.02568 -0.02477 3.09859 D78 -0.00147 -0.00004 0.00000 -0.11512 -0.11524 -0.11671 D79 1.86342 -0.00006 0.00000 -0.11949 -0.11804 1.74538 D80 -1.76886 -0.00006 0.00000 -0.12980 -0.12751 -1.89637 D81 -1.86649 0.00005 0.00000 -0.04279 -0.04442 -1.91090 D82 -0.00160 0.00002 0.00000 -0.04715 -0.04722 -0.04882 D83 2.64930 0.00003 0.00000 -0.05746 -0.05668 2.59262 D84 1.76966 0.00001 0.00000 -0.05861 -0.06100 1.70866 D85 -2.64864 -0.00002 0.00000 -0.06298 -0.06380 -2.71244 D86 0.00227 -0.00001 0.00000 -0.07329 -0.07327 -0.07100 D87 0.67051 0.00004 0.00000 -0.07708 -0.08021 0.59030 D88 2.43158 -0.00006 0.00000 -0.13483 -0.13530 2.29629 D89 -1.26519 0.00003 0.00000 -0.11869 -0.11831 -1.38350 D90 1.94921 0.00000 0.00000 0.03419 0.03255 1.98175 D91 -1.20076 -0.00005 0.00000 0.01647 0.01552 -1.18524 D92 -0.00511 0.00002 0.00000 0.04465 0.04483 0.03972 D93 3.12811 -0.00003 0.00000 0.02693 0.02780 -3.12728 D94 -2.68902 0.00001 0.00000 0.04404 0.04252 -2.64650 D95 0.44419 -0.00004 0.00000 0.02631 0.02550 0.46969 D96 -0.68324 -0.00002 0.00000 -0.07812 -0.07375 -0.75698 D97 1.24809 -0.00004 0.00000 -0.07742 -0.07614 1.17196 D98 -2.44432 0.00002 0.00000 -0.08316 -0.08086 -2.52518 D99 0.01001 -0.00005 0.00000 -0.02242 -0.02307 -0.01306 D100 -3.12496 -0.00001 0.00000 -0.00837 -0.00951 -3.13447 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.342622 0.001800 NO RMS Displacement 0.069341 0.001200 NO Predicted change in Energy=-3.975045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384209 0.850544 0.446823 2 6 0 -1.220585 1.369529 -0.332571 3 6 0 -0.781183 0.661597 -1.454104 4 6 0 -0.864364 -0.739052 -1.428708 5 6 0 -1.362949 -1.349668 -0.277777 6 6 0 -2.413898 -0.675172 0.539993 7 1 0 -1.013545 2.450224 -0.252142 8 1 0 -2.382686 1.299148 1.475774 9 1 0 -3.321216 1.212640 -0.063679 10 1 0 -0.395511 -1.342129 -2.222324 11 1 0 -1.271194 -2.440342 -0.144970 12 1 0 -3.415032 -1.050949 0.186180 13 1 0 -2.317256 -0.989052 1.614393 14 1 0 -0.235844 1.173793 -2.262441 15 6 0 1.443332 1.152362 0.327363 16 6 0 0.244412 0.661600 1.077877 17 6 0 0.262631 -0.754246 1.020950 18 6 0 1.438206 -1.143073 0.174097 19 8 0 2.125739 0.033675 -0.212154 20 1 0 -0.208877 1.262577 1.872314 21 1 0 -0.111298 -1.450443 1.778615 22 8 0 1.910279 -2.205737 -0.209410 23 8 0 1.942556 2.250677 0.120522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493594 0.000000 3 C 2.493776 1.397168 0.000000 4 C 2.890391 2.403024 1.403346 0.000000 5 C 2.531591 2.723473 2.401537 1.395019 0.000000 6 C 1.528847 2.523127 2.903296 2.506176 1.492711 7 H 2.219516 1.103284 2.167462 3.402653 3.816009 8 H 1.122492 2.150708 3.399334 3.859479 3.336320 9 H 1.126813 2.123574 2.947659 3.421772 3.232038 10 H 3.985860 3.406611 2.180326 1.101522 2.171924 11 H 3.524054 3.814823 3.402347 2.169765 1.102555 12 H 2.178579 3.308083 3.544080 3.034971 2.124979 13 H 2.179866 3.249040 3.807865 3.381399 2.149664 14 H 3.472762 2.175414 1.101430 2.179248 3.402515 15 C 3.841281 2.753022 2.891876 3.462181 3.808091 16 C 2.709904 2.153310 2.731808 3.078015 2.909743 17 C 3.148132 2.922733 3.036453 2.696511 2.164192 18 C 4.319693 3.693108 3.291437 2.834439 2.844879 19 O 4.630460 3.605120 3.222875 3.319312 3.753517 20 H 2.633224 2.428273 3.428377 3.915728 3.574717 21 H 3.497762 3.693219 3.919175 3.370476 2.409468 22 O 5.311697 4.753946 4.124904 3.366971 3.384014 23 O 4.559358 3.314691 3.524682 4.383765 4.903824 6 7 8 9 10 6 C 0.000000 7 H 3.515191 0.000000 8 H 2.185086 2.487010 0.000000 9 H 2.179789 2.625353 1.805059 0.000000 10 H 3.485557 4.318046 4.959953 4.443685 0.000000 11 H 2.211509 4.898521 4.224454 4.189687 2.507647 12 H 1.126348 4.268194 2.872585 2.279268 3.873394 13 H 1.123475 4.124589 2.293328 2.944708 4.305597 14 H 4.002028 2.505075 4.312644 3.788876 2.521302 15 C 4.273560 2.838401 3.997350 4.780948 4.013070 16 C 3.023721 2.559412 2.732477 3.784243 3.913535 17 C 2.720548 3.676686 3.379496 4.229541 3.361187 18 C 3.897629 4.370875 4.717840 5.315827 3.024066 19 O 4.655802 3.961870 4.977592 5.575063 3.505755 20 H 3.223674 2.563457 2.209983 3.665681 4.856478 21 H 2.727122 4.489235 3.579268 4.559564 4.012483 22 O 4.647875 5.498050 5.792548 6.251006 3.180300 23 O 5.264527 2.986174 4.631397 5.368310 4.885052 11 12 13 14 15 11 H 0.000000 12 H 2.576066 0.000000 13 H 2.509153 1.802425 0.000000 14 H 4.314812 4.588295 4.903062 0.000000 15 C 4.527612 5.336498 4.514878 3.086613 0.000000 16 C 3.662576 4.137569 3.094292 3.413315 1.497173 17 C 2.560256 3.782866 2.657654 3.840113 2.347396 18 C 3.020854 4.854127 4.025130 3.755933 2.300551 19 O 4.202907 5.659967 4.911461 3.328757 1.417116 20 H 4.348513 4.298241 3.095419 4.135796 2.264689 21 H 2.454677 3.689187 2.259668 4.819986 3.361190 22 O 3.190762 5.463420 4.762209 4.499111 3.432636 23 O 5.692481 6.293552 5.556392 3.403472 1.224052 16 17 18 19 20 16 C 0.000000 17 C 1.417107 0.000000 18 C 2.344953 1.500107 0.000000 19 O 2.365980 2.369079 1.416555 0.000000 20 H 1.094429 2.239356 3.374014 3.362386 0.000000 21 H 2.253505 1.094793 2.251648 3.342171 2.716391 22 O 3.557224 2.517013 1.224413 2.249755 4.566574 23 O 2.515033 3.558438 3.431439 2.249295 2.945128 21 22 23 21 H 0.000000 22 O 2.934193 0.000000 23 O 4.545974 4.468727 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 -2.368898 -0.886266 -0.396968 2 6 0 -1.205575 -1.341833 0.421544 3 6 0 -0.776659 -0.555113 1.493543 4 6 0 -0.869432 0.839814 1.371255 5 6 0 -1.366534 1.366016 0.178746 6 6 0 -2.408713 0.629145 -0.595252 7 1 0 -0.990645 -2.423969 0.416750 8 1 0 -2.359164 -1.404696 -1.392519 9 1 0 -3.305887 -1.219114 0.133100 10 1 0 -0.408713 1.499543 2.123483 11 1 0 -1.281694 2.445581 -0.028541 12 1 0 -3.414171 1.021130 -0.272665 13 1 0 -2.308930 0.868924 -1.688296 14 1 0 -0.231790 -1.006404 2.337701 15 6 0 1.460007 -1.151317 -0.239896 16 6 0 0.261442 -0.722171 -1.027808 17 6 0 0.269553 0.694326 -1.068564 18 6 0 1.438191 1.149125 -0.245300 19 8 0 2.131952 0.006822 0.224239 20 1 0 -0.183723 -1.379750 -1.780930 21 1 0 -0.105442 1.333914 -1.874094 22 8 0 1.900972 2.239096 0.066123 23 8 0 1.965811 -2.229108 0.044413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2433243 0.8689991 0.6553366 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 468.6397625207 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 0.024424 -0.002453 -0.009917 Ang= 3.03 deg. 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) = -0.501740797793E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001878556 -0.002782738 -0.001383819 2 6 -0.001361290 -0.003552300 -0.001088194 3 6 -0.000968545 -0.006252258 0.002405489 4 6 0.000110015 0.007075270 0.001652417 5 6 0.001232132 0.003964314 0.001567178 6 6 0.000166909 0.002627202 -0.000650100 7 1 -0.000154109 -0.000847595 0.000574073 8 1 -0.000795374 -0.000713232 -0.000236149 9 1 0.000605422 -0.000817856 0.000583824 10 1 -0.000383759 0.000960719 0.000255951 11 1 -0.000343989 0.000267391 -0.000692970 12 1 0.000537713 0.000928259 -0.000025049 13 1 -0.000333187 0.000039010 -0.000497486 14 1 -0.000544127 -0.000836119 0.000415887 15 6 0.000550993 -0.006634923 0.002699662 16 6 0.006136098 -0.005956911 -0.005262993 17 6 0.005164511 0.005138100 -0.007427149 18 6 0.001098933 0.005226956 0.003757764 19 8 -0.005725779 -0.000444092 0.002594774 20 1 0.001396217 -0.000605150 -0.001250395 21 1 -0.000432150 0.002391747 -0.000988464 22 8 -0.003670021 0.010464019 0.002687940 23 8 -0.004165170 -0.009639815 0.000307810 ------------------------------------------------------------------- Cartesian Forces: Max 0.010464019 RMS 0.003312263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012108428 RMS 0.002411487 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07095 -0.00072 0.00114 0.00794 0.01261 Eigenvalues --- 0.01626 0.02010 0.02149 0.02329 0.02493 Eigenvalues --- 0.02707 0.03114 0.03167 0.03488 0.03556 Eigenvalues --- 0.03655 0.03946 0.04039 0.04550 0.04994 Eigenvalues --- 0.05063 0.05369 0.06019 0.06630 0.06715 Eigenvalues --- 0.06960 0.07134 0.07574 0.08125 0.08913 Eigenvalues --- 0.09655 0.10790 0.11433 0.14007 0.15641 Eigenvalues --- 0.15685 0.16966 0.20038 0.24973 0.25016 Eigenvalues --- 0.25815 0.26329 0.29072 0.29567 0.30295 Eigenvalues --- 0.30877 0.30921 0.31339 0.33101 0.33275 Eigenvalues --- 0.33352 0.33440 0.33487 0.33576 0.33642 Eigenvalues --- 0.36367 0.42654 0.42901 0.45006 0.45423 Eigenvalues --- 0.53750 0.95549 0.96866 Eigenvectors required to have negative eigenvalues: R7 R14 D83 D85 D95 1 -0.55071 -0.51747 -0.13682 0.13471 0.12752 D80 D75 R5 D22 D41 1 -0.12602 -0.12589 0.12440 -0.12173 0.11995 RFO step: Lambda0=3.653979960D-06 Lambda=-2.56543303D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.04214520 RMS(Int)= 0.00107672 Iteration 2 RMS(Cart)= 0.00123214 RMS(Int)= 0.00033882 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00033882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82248 -0.00265 0.00000 -0.00984 -0.00931 2.81317 R2 2.88910 -0.00632 0.00000 -0.02021 -0.02053 2.86857 R3 2.12120 -0.00075 0.00000 -0.00212 -0.00184 2.11936 R4 2.12937 -0.00103 0.00000 -0.00464 -0.00464 2.12472 R5 2.64027 -0.00377 0.00000 -0.00878 -0.00887 2.63139 R6 2.08491 -0.00082 0.00000 -0.00267 -0.00267 2.08224 R7 4.06917 -0.00036 0.00000 0.03232 0.03198 4.10115 R8 2.65194 -0.00967 0.00000 -0.02525 -0.02517 2.62677 R9 2.08140 -0.00096 0.00000 -0.00300 -0.00300 2.07840 R10 2.63620 -0.00267 0.00000 -0.00534 -0.00517 2.63104 R11 2.08158 -0.00087 0.00000 -0.00276 -0.00276 2.07882 R12 2.82082 -0.00214 0.00000 -0.00524 -0.00540 2.81541 R13 2.08353 -0.00038 0.00000 -0.00174 -0.00174 2.08179 R14 4.08973 -0.00113 0.00000 -0.02162 -0.02178 4.06795 R15 2.12849 -0.00078 0.00000 -0.00322 -0.00322 2.12527 R16 2.12306 -0.00090 0.00000 -0.00472 -0.00510 2.11796 R17 4.17626 0.00029 0.00000 -0.16447 -0.16429 4.01198 R18 4.27015 -0.00029 0.00000 0.19301 0.19284 4.46299 R19 2.82925 -0.00953 0.00000 -0.03511 -0.03499 2.79425 R20 2.67796 -0.01045 0.00000 -0.02454 -0.02467 2.65330 R21 2.31312 -0.01040 0.00000 -0.01204 -0.01204 2.30108 R22 2.67794 -0.01211 0.00000 -0.02905 -0.02858 2.64936 R23 2.06817 -0.00146 0.00000 -0.00553 -0.00561 2.06256 R24 2.83479 -0.00949 0.00000 -0.02381 -0.02381 2.81098 R25 2.06886 -0.00163 0.00000 -0.00399 -0.00341 2.06545 R26 2.67690 -0.01071 0.00000 -0.02896 -0.02917 2.64773 R27 2.31380 -0.01134 0.00000 -0.01291 -0.01291 2.30090 A1 1.97544 -0.00038 0.00000 -0.00336 -0.00359 1.97185 A2 1.91603 0.00055 0.00000 -0.00192 -0.00135 1.91468 A3 1.87525 0.00015 0.00000 0.00930 0.00923 1.88448 A4 1.92090 -0.00031 0.00000 -0.00799 -0.00872 1.91218 A5 1.90938 0.00003 0.00000 0.00155 0.00185 1.91123 A6 1.86293 -0.00001 0.00000 0.00326 0.00336 1.86629 A7 2.08040 0.00046 0.00000 0.00620 0.00627 2.08667 A8 2.03590 -0.00041 0.00000 -0.00120 -0.00106 2.03484 A9 1.64487 0.00055 0.00000 -0.02861 -0.02892 1.61594 A10 2.08957 -0.00005 0.00000 -0.00476 -0.00490 2.08468 A11 1.71656 -0.00047 0.00000 0.01786 0.01776 1.73432 A12 1.71794 -0.00005 0.00000 0.00948 0.00973 1.72766 A13 2.06298 0.00020 0.00000 0.00103 0.00082 2.06379 A14 2.10505 0.00040 0.00000 0.00165 0.00175 2.10680 A15 2.10222 -0.00061 0.00000 -0.00361 -0.00355 2.09867 A16 2.06347 0.00022 0.00000 -0.00363 -0.00358 2.05989 A17 2.10386 -0.00072 0.00000 -0.00077 -0.00082 2.10303 A18 2.10237 0.00051 0.00000 0.00373 0.00371 2.10608 A19 2.10114 0.00023 0.00000 -0.00133 -0.00145 2.09970 A20 2.09743 -0.00017 0.00000 0.00085 0.00075 2.09818 A21 1.67721 -0.00038 0.00000 -0.00136 -0.00112 1.67609 A22 2.02594 -0.00021 0.00000 -0.00453 -0.00440 2.02154 A23 1.64663 0.00066 0.00000 0.01756 0.01713 1.66376 A24 1.70860 0.00018 0.00000 -0.00215 -0.00202 1.70658 A25 1.98655 -0.00097 0.00000 0.00013 0.00017 1.98671 A26 1.90822 0.00004 0.00000 -0.00319 -0.00281 1.90541 A27 1.91285 0.00011 0.00000 -0.00154 -0.00226 1.91059 A28 1.87858 0.00047 0.00000 0.00378 0.00357 1.88215 A29 1.91464 0.00043 0.00000 -0.00684 -0.00656 1.90808 A30 1.85840 -0.00002 0.00000 0.00837 0.00862 1.86701 A31 1.73068 -0.00070 0.00000 0.03898 0.03904 1.76971 A32 1.78291 -0.00071 0.00000 -0.00756 -0.00849 1.77441 A33 1.89410 0.00316 0.00000 0.01311 0.01308 1.90718 A34 2.35382 -0.00045 0.00000 -0.00103 -0.00103 2.35279 A35 2.03487 -0.00270 0.00000 -0.01209 -0.01206 2.02280 A36 1.67971 0.00093 0.00000 -0.04927 -0.04852 1.63119 A37 1.88694 0.00009 0.00000 -0.00800 -0.00881 1.87814 A38 1.58395 -0.00056 0.00000 0.00901 0.00885 1.59280 A39 1.87242 -0.00113 0.00000 -0.00117 -0.00203 1.87039 A40 2.11245 0.00041 0.00000 0.01331 0.01269 2.12514 A41 2.19336 0.00058 0.00000 0.00932 0.00974 2.20310 A42 1.86432 0.00012 0.00000 -0.00084 -0.00174 1.86258 A43 1.75030 0.00125 0.00000 -0.01173 -0.01150 1.73880 A44 1.55460 -0.00040 0.00000 0.03586 0.03619 1.59079 A45 1.86682 -0.00105 0.00000 -0.00936 -0.00923 1.85759 A46 2.21825 0.00007 0.00000 0.00725 0.00710 2.22535 A47 2.08693 0.00062 0.00000 -0.01180 -0.01222 2.07471 A48 1.89543 0.00317 0.00000 0.01514 0.01491 1.91034 A49 2.35170 -0.00015 0.00000 -0.00318 -0.00318 2.34851 A50 2.03581 -0.00301 0.00000 -0.01148 -0.01148 2.02433 A51 1.89467 -0.00413 0.00000 -0.01902 -0.01941 1.87526 A52 1.86109 0.00048 0.00000 0.02367 0.02307 1.88417 A53 1.72470 0.00075 0.00000 -0.08271 -0.08205 1.64264 D1 0.64198 0.00018 0.00000 -0.01506 -0.01502 0.62696 D2 -2.91258 0.00015 0.00000 -0.01565 -0.01545 -2.92803 D3 -1.13866 0.00032 0.00000 -0.02022 -0.01977 -1.15844 D4 2.79580 -0.00008 0.00000 -0.02929 -0.02984 2.76595 D5 -0.75876 -0.00010 0.00000 -0.02988 -0.03027 -0.78904 D6 1.01515 0.00006 0.00000 -0.03445 -0.03459 0.98056 D7 -1.46787 0.00028 0.00000 -0.02130 -0.02145 -1.48932 D8 1.26076 0.00025 0.00000 -0.02190 -0.02188 1.23888 D9 3.03467 0.00041 0.00000 -0.02647 -0.02620 3.00847 D10 -0.10410 0.00026 0.00000 0.02572 0.02585 -0.07825 D11 -2.20525 0.00027 0.00000 0.02308 0.02319 -2.18206 D12 2.04708 0.00021 0.00000 0.01571 0.01571 2.06279 D13 -2.25523 0.00005 0.00000 0.03664 0.03659 -2.21864 D14 1.92681 0.00006 0.00000 0.03400 0.03393 1.96074 D15 -0.10405 0.00000 0.00000 0.02662 0.02645 -0.07760 D16 1.98632 0.00022 0.00000 0.03641 0.03649 2.02281 D17 -0.11483 0.00023 0.00000 0.03377 0.03384 -0.08099 D18 -2.14568 0.00017 0.00000 0.02639 0.02636 -2.11933 D19 -0.68264 0.00017 0.00000 -0.01691 -0.01683 -0.69946 D20 1.50286 -0.00014 0.00000 -0.02811 -0.02831 1.47455 D21 -2.70995 -0.00028 0.00000 -0.02869 -0.02889 -2.73884 D22 -0.60458 -0.00044 0.00000 -0.00249 -0.00260 -0.60718 D23 2.70836 -0.00032 0.00000 0.00399 0.00413 2.71249 D24 2.96280 -0.00033 0.00000 -0.00284 -0.00317 2.95963 D25 -0.00744 -0.00021 0.00000 0.00364 0.00355 -0.00389 D26 1.13473 0.00004 0.00000 -0.02392 -0.02444 1.11029 D27 -1.83551 0.00016 0.00000 -0.01744 -0.01771 -1.85322 D28 3.13339 -0.00034 0.00000 0.04266 0.04269 -3.10710 D29 1.20482 0.00050 0.00000 0.06506 0.06480 1.26962 D30 -1.03202 0.00008 0.00000 0.05327 0.05291 -0.97912 D31 1.03285 -0.00085 0.00000 0.03934 0.03966 1.07251 D32 -0.89572 -0.00001 0.00000 0.06174 0.06177 -0.83395 D33 -3.13256 -0.00043 0.00000 0.04996 0.04987 -3.08269 D34 -1.09462 -0.00065 0.00000 0.03705 0.03714 -1.05747 D35 -3.02319 0.00018 0.00000 0.05945 0.05925 -2.96393 D36 1.02316 -0.00024 0.00000 0.04767 0.04736 1.07051 D37 -0.01605 0.00004 0.00000 0.00546 0.00547 -0.01057 D38 -2.98275 -0.00006 0.00000 0.00931 0.00950 -2.97325 D39 2.95448 0.00002 0.00000 -0.00048 -0.00068 2.95380 D40 -0.01222 -0.00008 0.00000 0.00337 0.00335 -0.00887 D41 0.57312 0.00047 0.00000 0.00549 0.00558 0.57870 D42 -2.94378 -0.00006 0.00000 -0.01088 -0.01070 -2.95448 D43 -1.14922 -0.00013 0.00000 -0.01407 -0.01360 -1.16282 D44 -2.74322 0.00044 0.00000 0.00117 0.00107 -2.74214 D45 0.02307 -0.00009 0.00000 -0.01520 -0.01521 0.00786 D46 1.81763 -0.00015 0.00000 -0.01838 -0.01811 1.79953 D47 -0.48449 -0.00020 0.00000 -0.02208 -0.02230 -0.50679 D48 1.63324 -0.00044 0.00000 -0.02335 -0.02323 1.61001 D49 -2.63469 0.00002 0.00000 -0.01494 -0.01452 -2.64921 D50 3.01768 0.00030 0.00000 -0.00743 -0.00774 3.00993 D51 -1.14778 0.00006 0.00000 -0.00870 -0.00867 -1.15645 D52 0.86747 0.00052 0.00000 -0.00030 0.00004 0.86751 D53 1.25515 -0.00021 0.00000 -0.01324 -0.01346 1.24169 D54 -2.91031 -0.00044 0.00000 -0.01451 -0.01438 -2.92469 D55 -0.89506 0.00002 0.00000 -0.00611 -0.00567 -0.90073 D56 1.10168 -0.00015 0.00000 0.05655 0.05655 1.15823 D57 -0.84230 0.00047 0.00000 0.07166 0.07160 -0.77070 D58 -2.93520 -0.00020 0.00000 0.07752 0.07789 -2.85731 D59 -1.01397 -0.00043 0.00000 0.05511 0.05520 -0.95877 D60 -2.95795 0.00018 0.00000 0.07022 0.07025 -2.88770 D61 1.23233 -0.00049 0.00000 0.07608 0.07654 1.30887 D62 -3.05783 -0.00037 0.00000 0.05666 0.05664 -3.00119 D63 1.28138 0.00024 0.00000 0.07177 0.07169 1.35307 D64 -0.81153 -0.00042 0.00000 0.07763 0.07799 -0.73354 D65 -1.69996 0.00076 0.00000 -0.01102 -0.01013 -1.71010 D66 0.49307 -0.00009 0.00000 -0.01668 -0.01599 0.47708 D67 2.52111 0.00067 0.00000 -0.01113 -0.01045 2.51066 D68 -0.18461 -0.00048 0.00000 0.03442 0.03507 -0.14954 D69 0.51151 0.00002 0.00000 0.02617 0.02574 0.53724 D70 -1.89834 -0.00014 0.00000 0.07286 0.07313 -1.82521 D71 0.04240 0.00004 0.00000 0.04546 0.04573 0.08813 D72 2.73273 -0.00011 0.00000 0.09032 0.09106 2.82379 D73 1.27575 -0.00070 0.00000 0.07365 0.07363 1.34938 D74 -3.06669 -0.00052 0.00000 0.04624 0.04622 -3.02047 D75 -0.37636 -0.00068 0.00000 0.09111 0.09155 -0.28481 D76 -0.01725 -0.00045 0.00000 -0.05063 -0.05034 -0.06759 D77 3.09859 0.00002 0.00000 -0.05113 -0.05060 3.04798 D78 -0.11671 0.00010 0.00000 -0.06326 -0.06267 -0.17938 D79 1.74538 0.00112 0.00000 -0.08057 -0.07992 1.66545 D80 -1.89637 0.00050 0.00000 -0.11395 -0.11352 -2.00989 D81 -1.91090 -0.00052 0.00000 -0.00429 -0.00433 -1.91523 D82 -0.04882 0.00050 0.00000 -0.02160 -0.02159 -0.07041 D83 2.59262 -0.00012 0.00000 -0.05499 -0.05519 2.53744 D84 1.70866 -0.00027 0.00000 -0.05293 -0.05303 1.65563 D85 -2.71244 0.00075 0.00000 -0.07024 -0.07029 -2.78273 D86 -0.07100 0.00014 0.00000 -0.10363 -0.10388 -0.17488 D87 0.59030 -0.00026 0.00000 -0.02461 -0.02574 0.56456 D88 2.29629 0.00053 0.00000 -0.07555 -0.07621 2.22008 D89 -1.38350 -0.00012 0.00000 -0.02449 -0.02472 -1.40822 D90 1.98175 -0.00036 0.00000 -0.01681 -0.01740 1.96435 D91 -1.18524 0.00022 0.00000 0.00843 0.00797 -1.17728 D92 0.03972 -0.00066 0.00000 -0.00829 -0.00823 0.03148 D93 -3.12728 -0.00008 0.00000 0.01694 0.01713 -3.11015 D94 -2.64650 0.00004 0.00000 0.01566 0.01540 -2.63110 D95 0.46969 0.00062 0.00000 0.04090 0.04077 0.51046 D96 -0.75698 0.00045 0.00000 -0.00941 -0.00944 -0.76642 D97 1.17196 0.00030 0.00000 0.02017 0.02008 1.19203 D98 -2.52518 -0.00082 0.00000 -0.01537 -0.01545 -2.54063 D99 -0.01306 0.00069 0.00000 0.03688 0.03642 0.02336 D100 -3.13447 0.00020 0.00000 0.01678 0.01627 -3.11820 Item Value Threshold Converged? Maximum Force 0.012108 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.186976 0.001800 NO RMS Displacement 0.042039 0.001200 NO Predicted change in Energy=-1.392599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359347 0.862438 0.434485 2 6 0 -1.196162 1.348955 -0.356988 3 6 0 -0.764754 0.620658 -1.462635 4 6 0 -0.855819 -0.765517 -1.413603 5 6 0 -1.362202 -1.347201 -0.254431 6 6 0 -2.414080 -0.650997 0.538356 7 1 0 -0.976992 2.427285 -0.299627 8 1 0 -2.330010 1.308572 1.463030 9 1 0 -3.296743 1.239001 -0.059139 10 1 0 -0.384760 -1.383791 -2.192049 11 1 0 -1.288615 -2.435847 -0.102654 12 1 0 -3.415211 -1.010308 0.173038 13 1 0 -2.329945 -0.954893 1.613858 14 1 0 -0.212555 1.111080 -2.277632 15 6 0 1.395822 1.154351 0.369262 16 6 0 0.229601 0.634428 1.114937 17 6 0 0.269503 -0.763956 1.022807 18 6 0 1.413550 -1.094455 0.131398 19 8 0 2.058077 0.087049 -0.258178 20 1 0 -0.254857 1.215490 1.901670 21 1 0 -0.035665 -1.489744 1.780919 22 8 0 1.883070 -2.128222 -0.308354 23 8 0 1.895603 2.254132 0.216152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488666 0.000000 3 C 2.490030 1.392474 0.000000 4 C 2.885526 2.388149 1.390028 0.000000 5 C 2.520201 2.703210 2.385198 1.392286 0.000000 6 C 1.517983 2.506945 2.888139 2.500287 1.489852 7 H 2.213272 1.101872 2.159058 3.383727 3.794361 8 H 1.121517 2.144693 3.388623 3.840585 3.307485 9 H 1.124355 2.124439 2.960256 3.436680 3.235588 10 H 3.980354 3.390239 2.166624 1.100063 2.170506 11 H 3.509084 3.794463 3.386178 2.167003 1.101635 12 H 2.165729 3.281955 3.515736 3.021232 2.123929 13 H 2.166675 3.236883 3.794337 3.372600 2.140312 14 H 3.467869 2.170931 1.099844 2.163781 3.384993 15 C 3.767063 2.698831 2.882492 3.454617 3.775374 16 C 2.686569 2.170233 2.762753 3.087311 2.887188 17 C 3.146766 2.918287 3.027254 2.683738 2.152667 18 C 4.260991 3.608236 3.198056 2.765007 2.813813 19 O 4.538132 3.491738 3.115097 3.248486 3.708826 20 H 2.589624 2.450592 3.454325 3.908526 3.527374 21 H 3.570034 3.738396 3.937767 3.376703 2.433653 22 O 5.243468 4.644867 3.987440 3.252700 3.338366 23 O 4.482085 3.272132 3.544582 4.398261 4.878969 6 7 8 9 10 6 C 0.000000 7 H 3.499037 0.000000 8 H 2.168410 2.487798 0.000000 9 H 2.169836 2.617460 1.804553 0.000000 10 H 3.479977 4.296080 4.938868 4.461837 0.000000 11 H 2.205278 4.877085 4.190052 4.187956 2.507857 12 H 1.124645 4.240916 2.866870 2.264361 3.862222 13 H 1.120774 4.114734 2.268485 2.923489 4.295652 14 H 3.985149 2.495849 4.302926 3.801353 2.502271 15 C 4.219387 2.774531 3.886121 4.712839 4.021560 16 C 2.995632 2.582866 2.669690 3.765509 3.922601 17 C 2.729299 3.672412 3.353601 4.230905 3.338796 18 C 3.874664 4.278216 4.643492 5.260055 2.952294 19 O 4.602104 3.832762 4.869289 5.480939 3.445385 20 H 3.163011 2.614505 2.123047 3.619170 4.850945 21 H 2.811461 4.534080 3.632580 4.633194 3.989682 22 O 4.622186 5.378910 5.718338 6.183102 3.040648 23 O 5.207395 2.923664 4.506062 5.297804 4.922802 11 12 13 14 15 11 H 0.000000 12 H 2.574991 0.000000 13 H 2.494795 1.804670 0.000000 14 H 4.297571 4.556652 4.888279 0.000000 15 C 4.507596 5.279232 4.458617 3.097546 0.000000 16 C 3.635119 4.108161 3.053873 3.454304 1.478656 17 C 2.547472 3.789448 2.672626 3.826361 2.318538 18 C 3.025856 4.829674 4.028761 3.648565 2.261420 19 O 4.193988 5.598841 4.883124 3.206649 1.404063 20 H 4.291646 4.234404 3.016519 4.180819 2.253165 21 H 2.452109 3.773125 2.361714 4.823630 3.321621 22 O 3.193201 5.436290 4.777143 4.331602 3.387013 23 O 5.677745 6.234034 5.486956 3.459748 1.217680 16 17 18 19 20 16 C 0.000000 17 C 1.401984 0.000000 18 C 2.314761 1.487509 0.000000 19 O 2.351253 2.358840 1.401120 0.000000 20 H 1.091458 2.228354 3.354592 3.359759 0.000000 21 H 2.241875 1.092991 2.231008 3.320835 2.716784 22 O 3.520220 2.497360 1.217582 2.222740 4.542614 23 O 2.491349 3.521896 3.384168 2.224328 2.923051 21 22 23 21 H 0.000000 22 O 2.907621 0.000000 23 O 4.493874 4.413649 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 -2.315262 -0.954925 -0.333632 2 6 0 -1.140272 -1.314789 0.506620 3 6 0 -0.732215 -0.453517 1.521846 4 6 0 -0.862851 0.914924 1.315740 5 6 0 -1.383268 1.346377 0.098581 6 6 0 -2.413112 0.534713 -0.608725 7 1 0 -0.890181 -2.385917 0.571894 8 1 0 -2.271008 -1.513995 -1.304860 9 1 0 -3.242513 -1.299716 0.200688 10 1 0 -0.411324 1.630898 2.018338 11 1 0 -1.340582 2.412391 -0.175993 12 1 0 -3.424887 0.904319 -0.285417 13 1 0 -2.335472 0.716743 -1.711890 14 1 0 -0.167896 -0.832121 2.386635 15 6 0 1.446584 -1.129644 -0.240097 16 6 0 0.267507 -0.731489 -1.038641 17 6 0 0.267140 0.668874 -1.106042 18 6 0 1.399385 1.131201 -0.259309 19 8 0 2.076680 0.020593 0.261228 20 1 0 -0.198462 -1.411832 -1.753685 21 1 0 -0.057112 1.294775 -1.941349 22 8 0 1.838177 2.221281 0.059582 23 8 0 1.977346 -2.190112 0.036390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599601 0.8888414 0.6733952 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 471.4884773190 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.015983 -0.001634 -0.007822 Ang= 2.05 deg. 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) = -0.490706211122E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280579 0.001779489 0.000627944 2 6 -0.003218367 0.003536627 -0.000886397 3 6 0.001679350 0.006883721 -0.001168137 4 6 0.000257739 -0.006468808 -0.000862268 5 6 -0.000772185 -0.002547860 0.002717074 6 6 -0.000541185 -0.002811588 0.000658024 7 1 0.000476429 0.000507478 0.001346942 8 1 -0.001905318 0.001240561 0.000666358 9 1 -0.000502148 0.000395588 -0.000347024 10 1 0.000021518 -0.000624743 -0.000719945 11 1 0.000052669 -0.000763012 -0.000646309 12 1 -0.000445302 -0.000553701 -0.000099332 13 1 -0.000777966 -0.001154084 0.001594451 14 1 0.000246128 0.000691654 -0.000760139 15 6 0.002003140 0.004265334 0.001011344 16 6 -0.004230383 0.004441398 0.002669923 17 6 -0.001989694 -0.007346984 0.000537988 18 6 0.000762535 -0.004572669 0.000272025 19 8 0.005513049 0.000579910 -0.002555288 20 1 0.001179260 0.000811645 0.000776034 21 1 -0.004028262 0.001059879 -0.000334490 22 8 0.003471935 -0.008637938 -0.002555846 23 8 0.002466480 0.009288103 -0.001942931 ------------------------------------------------------------------- Cartesian Forces: Max 0.009288103 RMS 0.002837516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010448240 RMS 0.002147208 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07109 -0.00559 0.00108 0.00842 0.01273 Eigenvalues --- 0.01642 0.01999 0.02151 0.02307 0.02529 Eigenvalues --- 0.02714 0.03148 0.03205 0.03446 0.03514 Eigenvalues --- 0.03669 0.03951 0.04073 0.04523 0.05025 Eigenvalues --- 0.05050 0.05354 0.06103 0.06636 0.06724 Eigenvalues --- 0.06921 0.07158 0.07611 0.08037 0.08872 Eigenvalues --- 0.09855 0.10755 0.11501 0.13914 0.15617 Eigenvalues --- 0.15677 0.16974 0.20129 0.24978 0.25036 Eigenvalues --- 0.25842 0.26327 0.29084 0.29499 0.30282 Eigenvalues --- 0.30878 0.30923 0.31293 0.33237 0.33318 Eigenvalues --- 0.33359 0.33456 0.33576 0.33641 0.33884 Eigenvalues --- 0.36646 0.42597 0.42864 0.44954 0.47512 Eigenvalues --- 0.53970 0.95549 0.97597 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D75 1 0.55069 0.51504 -0.13833 0.13581 0.13176 D95 R5 D80 D22 D41 1 -0.12524 -0.12440 0.12317 0.12134 -0.11931 RFO step: Lambda0=9.014244620D-06 Lambda=-5.84896094D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.04601670 RMS(Int)= 0.00128475 Iteration 2 RMS(Cart)= 0.00142939 RMS(Int)= 0.00045520 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00045520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81317 0.00198 0.00000 -0.00050 0.00010 2.81327 R2 2.86857 0.00555 0.00000 -0.00006 -0.00061 2.86796 R3 2.11936 0.00107 0.00000 -0.00070 -0.00038 2.11898 R4 2.12472 0.00070 0.00000 0.00132 0.00132 2.12604 R5 2.63139 0.00234 0.00000 -0.00179 -0.00174 2.62965 R6 2.08224 0.00066 0.00000 -0.00020 -0.00020 2.08204 R7 4.10115 0.00160 0.00000 -0.01570 -0.01615 4.08499 R8 2.62677 0.00898 0.00000 0.00064 0.00079 2.62757 R9 2.07840 0.00100 0.00000 -0.00030 -0.00030 2.07810 R10 2.63104 0.00276 0.00000 -0.00260 -0.00250 2.62854 R11 2.07882 0.00087 0.00000 -0.00024 -0.00024 2.07858 R12 2.81541 0.00196 0.00000 -0.00151 -0.00151 2.81390 R13 2.08179 0.00067 0.00000 0.00026 0.00026 2.08205 R14 4.06795 0.00055 0.00000 0.02407 0.02366 4.09161 R15 2.12527 0.00061 0.00000 0.00050 0.00050 2.12577 R16 2.11796 0.00117 0.00000 0.00203 0.00174 2.11969 R17 4.01198 0.00139 0.00000 0.17602 0.17605 4.18803 R18 4.46299 0.00005 0.00000 -0.19731 -0.19728 4.26571 R19 2.79425 0.00875 0.00000 0.00284 0.00295 2.79720 R20 2.65330 0.00894 0.00000 -0.00224 -0.00237 2.65093 R21 2.30108 0.00965 0.00000 -0.00065 -0.00065 2.30043 R22 2.64936 0.01045 0.00000 -0.00191 -0.00131 2.64805 R23 2.06256 0.00107 0.00000 0.00060 0.00053 2.06309 R24 2.81098 0.00796 0.00000 -0.00645 -0.00644 2.80454 R25 2.06545 0.00063 0.00000 -0.00198 -0.00126 2.06420 R26 2.64773 0.00948 0.00000 0.00072 0.00053 2.64826 R27 2.30090 0.00960 0.00000 -0.00066 -0.00066 2.30024 A1 1.97185 0.00072 0.00000 0.00407 0.00373 1.97558 A2 1.91468 -0.00051 0.00000 0.00596 0.00683 1.92151 A3 1.88448 -0.00030 0.00000 -0.00767 -0.00783 1.87664 A4 1.91218 0.00028 0.00000 0.00557 0.00446 1.91664 A5 1.91123 -0.00013 0.00000 -0.00544 -0.00493 1.90629 A6 1.86629 -0.00012 0.00000 -0.00313 -0.00295 1.86335 A7 2.08667 -0.00016 0.00000 -0.00226 -0.00213 2.08455 A8 2.03484 -0.00003 0.00000 -0.00142 -0.00118 2.03366 A9 1.61594 0.00006 0.00000 0.03116 0.03060 1.64654 A10 2.08468 0.00037 0.00000 0.00536 0.00508 2.08976 A11 1.73432 -0.00024 0.00000 -0.02171 -0.02170 1.71262 A12 1.72766 -0.00027 0.00000 -0.01272 -0.01240 1.71527 A13 2.06379 -0.00033 0.00000 -0.00158 -0.00174 2.06205 A14 2.10680 -0.00005 0.00000 0.00216 0.00225 2.10905 A15 2.09867 0.00044 0.00000 0.00016 0.00017 2.09884 A16 2.05989 -0.00023 0.00000 0.00341 0.00329 2.06318 A17 2.10303 0.00033 0.00000 -0.00323 -0.00322 2.09981 A18 2.10608 -0.00004 0.00000 0.00065 0.00071 2.10679 A19 2.09970 -0.00024 0.00000 0.00332 0.00327 2.10297 A20 2.09818 0.00022 0.00000 -0.00333 -0.00337 2.09481 A21 1.67609 -0.00031 0.00000 0.00297 0.00321 1.67930 A22 2.02154 -0.00006 0.00000 0.00222 0.00235 2.02389 A23 1.66376 0.00042 0.00000 -0.01433 -0.01491 1.64885 A24 1.70658 0.00010 0.00000 0.00534 0.00554 1.71212 A25 1.98671 0.00044 0.00000 -0.00333 -0.00310 1.98362 A26 1.90541 -0.00001 0.00000 -0.00121 -0.00076 1.90465 A27 1.91059 0.00025 0.00000 0.00412 0.00296 1.91355 A28 1.88215 -0.00021 0.00000 -0.00047 -0.00084 1.88131 A29 1.90808 -0.00033 0.00000 0.00689 0.00732 1.91540 A30 1.86701 -0.00018 0.00000 -0.00638 -0.00594 1.86107 A31 1.76971 -0.00019 0.00000 -0.04075 -0.04113 1.72858 A32 1.77441 -0.00047 0.00000 0.01060 0.00946 1.78387 A33 1.90718 -0.00270 0.00000 0.00153 0.00163 1.90881 A34 2.35279 0.00036 0.00000 -0.00120 -0.00129 2.35150 A35 2.02280 0.00234 0.00000 0.00004 -0.00004 2.02276 A36 1.63119 0.00092 0.00000 0.05268 0.05369 1.68487 A37 1.87814 -0.00023 0.00000 0.00774 0.00659 1.88473 A38 1.59280 -0.00058 0.00000 -0.01902 -0.01927 1.57353 A39 1.87039 0.00103 0.00000 -0.00250 -0.00324 1.86715 A40 2.12514 -0.00058 0.00000 -0.00965 -0.01019 2.11495 A41 2.20310 -0.00046 0.00000 -0.00337 -0.00267 2.20044 A42 1.86258 -0.00001 0.00000 0.00323 0.00202 1.86460 A43 1.73880 0.00138 0.00000 0.01251 0.01311 1.75192 A44 1.59079 -0.00100 0.00000 -0.03306 -0.03296 1.55783 A45 1.85759 0.00076 0.00000 0.00491 0.00489 1.86248 A46 2.22535 -0.00082 0.00000 -0.00904 -0.00869 2.21666 A47 2.07471 -0.00001 0.00000 0.01628 0.01578 2.09049 A48 1.91034 -0.00232 0.00000 -0.00087 -0.00088 1.90946 A49 2.34851 0.00017 0.00000 0.00186 0.00186 2.35037 A50 2.02433 0.00215 0.00000 -0.00100 -0.00100 2.02333 A51 1.87526 0.00330 0.00000 0.00068 0.00047 1.87573 A52 1.88417 0.00058 0.00000 -0.02117 -0.02227 1.86190 A53 1.64264 0.00168 0.00000 0.08737 0.08806 1.73070 D1 0.62696 -0.00017 0.00000 0.00833 0.00847 0.63543 D2 -2.92803 0.00038 0.00000 0.01391 0.01422 -2.91381 D3 -1.15844 0.00010 0.00000 0.01555 0.01600 -1.14244 D4 2.76595 0.00032 0.00000 0.02271 0.02196 2.78791 D5 -0.78904 0.00087 0.00000 0.02829 0.02772 -0.76132 D6 0.98056 0.00059 0.00000 0.02992 0.02949 1.01005 D7 -1.48932 -0.00026 0.00000 0.01790 0.01771 -1.47160 D8 1.23888 0.00029 0.00000 0.02348 0.02347 1.26235 D9 3.00847 0.00001 0.00000 0.02512 0.02525 3.03372 D10 -0.07825 0.00004 0.00000 -0.01723 -0.01713 -0.09538 D11 -2.18206 0.00002 0.00000 -0.01355 -0.01347 -2.19552 D12 2.06279 0.00012 0.00000 -0.00752 -0.00756 2.05523 D13 -2.21864 -0.00001 0.00000 -0.03181 -0.03191 -2.25055 D14 1.96074 -0.00003 0.00000 -0.02813 -0.02825 1.93249 D15 -0.07760 0.00007 0.00000 -0.02210 -0.02234 -0.09994 D16 2.02281 0.00005 0.00000 -0.02809 -0.02806 1.99476 D17 -0.08099 0.00003 0.00000 -0.02441 -0.02440 -0.10539 D18 -2.11933 0.00012 0.00000 -0.01838 -0.01849 -2.13782 D19 -0.69946 -0.00035 0.00000 0.02841 0.02810 -0.67136 D20 1.47455 0.00040 0.00000 0.04137 0.04062 1.51518 D21 -2.73884 0.00034 0.00000 0.03611 0.03547 -2.70337 D22 -0.60718 0.00050 0.00000 0.00419 0.00405 -0.60313 D23 2.71249 0.00008 0.00000 -0.00047 -0.00028 2.71221 D24 2.95963 0.00003 0.00000 0.00012 -0.00034 2.95929 D25 -0.00389 -0.00038 0.00000 -0.00454 -0.00467 -0.00856 D26 1.11029 0.00039 0.00000 0.02731 0.02652 1.13681 D27 -1.85322 -0.00003 0.00000 0.02265 0.02219 -1.83104 D28 -3.10710 0.00039 0.00000 -0.05553 -0.05541 3.12068 D29 1.26962 -0.00099 0.00000 -0.07304 -0.07331 1.19631 D30 -0.97912 -0.00018 0.00000 -0.06348 -0.06411 -1.04323 D31 1.07251 0.00058 0.00000 -0.05676 -0.05629 1.01621 D32 -0.83395 -0.00081 0.00000 -0.07427 -0.07420 -0.90815 D33 -3.08269 0.00001 0.00000 -0.06472 -0.06500 3.13549 D34 -1.05747 0.00034 0.00000 -0.05238 -0.05224 -1.10971 D35 -2.96393 -0.00104 0.00000 -0.06990 -0.07015 -3.03408 D36 1.07051 -0.00023 0.00000 -0.06034 -0.06094 1.00957 D37 -0.01057 -0.00012 0.00000 -0.00372 -0.00376 -0.01433 D38 -2.97325 -0.00049 0.00000 -0.00902 -0.00873 -2.98198 D39 2.95380 0.00024 0.00000 0.00113 0.00077 2.95457 D40 -0.00887 -0.00013 0.00000 -0.00417 -0.00421 -0.01308 D41 0.57870 -0.00025 0.00000 -0.00528 -0.00514 0.57355 D42 -2.95448 -0.00048 0.00000 0.00172 0.00206 -2.95243 D43 -1.16282 -0.00051 0.00000 0.00907 0.00978 -1.15304 D44 -2.74214 0.00016 0.00000 -0.00039 -0.00056 -2.74271 D45 0.00786 -0.00007 0.00000 0.00661 0.00664 0.01450 D46 1.79953 -0.00009 0.00000 0.01397 0.01435 1.81388 D47 -0.50679 0.00001 0.00000 0.01728 0.01703 -0.48977 D48 1.61001 0.00014 0.00000 0.01325 0.01348 1.62350 D49 -2.64921 -0.00037 0.00000 0.00908 0.00984 -2.63937 D50 3.00993 0.00017 0.00000 0.01178 0.01135 3.02129 D51 -1.15645 0.00029 0.00000 0.00776 0.00781 -1.14864 D52 0.86751 -0.00021 0.00000 0.00359 0.00417 0.87168 D53 1.24169 -0.00014 0.00000 0.01268 0.01231 1.25400 D54 -2.92469 -0.00002 0.00000 0.00865 0.00877 -2.91592 D55 -0.90073 -0.00052 0.00000 0.00448 0.00513 -0.89560 D56 1.15823 0.00019 0.00000 -0.06495 -0.06514 1.09308 D57 -0.77070 -0.00116 0.00000 -0.07602 -0.07618 -0.84688 D58 -2.85731 -0.00111 0.00000 -0.08732 -0.08691 -2.94422 D59 -0.95877 0.00041 0.00000 -0.06626 -0.06636 -1.02513 D60 -2.88770 -0.00094 0.00000 -0.07734 -0.07740 -2.96510 D61 1.30887 -0.00089 0.00000 -0.08864 -0.08813 1.22075 D62 -3.00119 0.00036 0.00000 -0.06659 -0.06671 -3.06790 D63 1.35307 -0.00098 0.00000 -0.07766 -0.07775 1.27532 D64 -0.73354 -0.00093 0.00000 -0.08896 -0.08847 -0.82201 D65 -1.71010 -0.00028 0.00000 0.01756 0.01858 -1.69152 D66 0.47708 0.00022 0.00000 0.02087 0.02173 0.49881 D67 2.51066 -0.00029 0.00000 0.02040 0.02126 2.53192 D68 -0.14954 0.00029 0.00000 -0.06212 -0.06144 -0.21098 D69 0.53724 -0.00058 0.00000 -0.03837 -0.03923 0.49802 D70 -1.82521 -0.00104 0.00000 -0.06754 -0.06715 -1.89235 D71 0.08813 -0.00079 0.00000 -0.04135 -0.04145 0.04668 D72 2.82379 -0.00088 0.00000 -0.07700 -0.07636 2.74743 D73 1.34938 -0.00087 0.00000 -0.08253 -0.08232 1.26706 D74 -3.02047 -0.00062 0.00000 -0.05634 -0.05663 -3.07709 D75 -0.28481 -0.00070 0.00000 -0.09199 -0.09153 -0.37634 D76 -0.06759 0.00049 0.00000 0.03335 0.03366 -0.03393 D77 3.04798 0.00033 0.00000 0.04514 0.04561 3.09359 D78 -0.17938 -0.00001 0.00000 0.07459 0.07496 -0.10442 D79 1.66545 0.00182 0.00000 0.09173 0.09238 1.75783 D80 -2.00989 0.00179 0.00000 0.12143 0.12201 -1.88788 D81 -1.91523 -0.00132 0.00000 0.01416 0.01383 -1.90141 D82 -0.07041 0.00051 0.00000 0.03130 0.03124 -0.03916 D83 2.53744 0.00047 0.00000 0.06100 0.06087 2.59831 D84 1.65563 -0.00123 0.00000 0.05373 0.05321 1.70884 D85 -2.78273 0.00061 0.00000 0.07088 0.07062 -2.71210 D86 -0.17488 0.00057 0.00000 0.10057 0.10025 -0.07463 D87 0.56456 0.00013 0.00000 0.03905 0.03742 0.60198 D88 2.22008 0.00081 0.00000 0.08856 0.08781 2.30789 D89 -1.40822 0.00105 0.00000 0.04556 0.04521 -1.36300 D90 1.96435 0.00041 0.00000 -0.00214 -0.00287 1.96148 D91 -1.17728 0.00008 0.00000 -0.00854 -0.00909 -1.18636 D92 0.03148 -0.00033 0.00000 -0.01183 -0.01162 0.01987 D93 -3.11015 -0.00066 0.00000 -0.01823 -0.01783 -3.12798 D94 -2.63110 0.00003 0.00000 -0.02966 -0.03010 -2.66120 D95 0.51046 -0.00030 0.00000 -0.03606 -0.03632 0.47414 D96 -0.76642 0.00009 0.00000 0.01835 0.01885 -0.74757 D97 1.19203 -0.00103 0.00000 -0.00814 -0.00814 1.18389 D98 -2.54063 -0.00092 0.00000 0.02053 0.02078 -2.51985 D99 0.02336 -0.00008 0.00000 -0.01370 -0.01405 0.00931 D100 -3.11820 0.00018 0.00000 -0.00863 -0.00914 -3.12734 Item Value Threshold Converged? Maximum Force 0.010448 0.000450 NO RMS Force 0.002147 0.000300 NO Maximum Displacement 0.232327 0.001800 NO RMS Displacement 0.046175 0.001200 NO Predicted change in Energy=-2.341882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382070 0.842389 0.448443 2 6 0 -1.226431 1.363074 -0.332368 3 6 0 -0.785130 0.662116 -1.450549 4 6 0 -0.861028 -0.726052 -1.426575 5 6 0 -1.357360 -1.337741 -0.280161 6 6 0 -2.410653 -0.672500 0.535505 7 1 0 -1.022338 2.442515 -0.248447 8 1 0 -2.379773 1.282427 1.479806 9 1 0 -3.321248 1.202223 -0.055750 10 1 0 -0.387966 -1.321669 -2.221126 11 1 0 -1.266811 -2.428527 -0.154083 12 1 0 -3.409712 -1.043626 0.175542 13 1 0 -2.317215 -0.990344 1.607158 14 1 0 -0.240881 1.173396 -2.257824 15 6 0 1.439250 1.126512 0.323807 16 6 0 0.253935 0.656088 1.075315 17 6 0 0.266006 -0.744202 1.023843 18 6 0 1.432413 -1.130634 0.191545 19 8 0 2.113400 0.022997 -0.219932 20 1 0 -0.196523 1.266684 1.860272 21 1 0 -0.110782 -1.433286 1.783035 22 8 0 1.901670 -2.188632 -0.185411 23 8 0 1.936755 2.215295 0.102574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488717 0.000000 3 C 2.487747 1.391552 0.000000 4 C 2.879109 2.386474 1.390448 0.000000 5 C 2.516717 2.704491 2.386773 1.390962 0.000000 6 C 1.517659 2.509810 2.892738 2.500792 1.489054 7 H 2.212448 1.101767 2.161282 3.384350 3.795205 8 H 1.121316 2.149576 3.393325 3.845468 3.317845 9 H 1.125054 2.119115 2.944329 3.413222 3.218483 10 H 3.973184 3.387960 2.164932 1.099936 2.169638 11 H 3.507953 3.796005 3.385988 2.163866 1.101775 12 H 2.165081 3.288904 3.527344 3.027114 2.122809 13 H 2.169271 3.238849 3.798352 3.375480 2.145688 14 H 3.466718 2.171329 1.099685 2.164130 3.385778 15 C 3.833894 2.755427 2.883031 3.433236 3.776023 16 C 2.715916 2.161685 2.731242 3.068046 2.899818 17 C 3.140170 2.916726 3.034014 2.697237 2.165187 18 C 4.302220 3.682732 3.290582 2.835820 2.836941 19 O 4.618157 3.600405 3.213156 3.296102 3.728460 20 H 2.636266 2.424390 3.416650 3.900760 3.565393 21 H 3.481175 3.679569 3.911715 3.371149 2.412439 22 O 5.285763 4.735106 4.116581 3.363351 3.369610 23 O 4.544969 3.304724 3.497601 4.337904 4.860221 6 7 8 9 10 6 C 0.000000 7 H 3.499331 0.000000 8 H 2.171267 2.485013 0.000000 9 H 2.166415 2.619245 1.802981 0.000000 10 H 3.480186 4.296856 4.944240 4.434301 0.000000 11 H 2.206249 4.878086 4.204695 4.172856 2.504030 12 H 1.124912 4.246469 2.858741 2.259460 3.866817 13 H 1.121693 4.111507 2.277195 2.929282 4.299713 14 H 3.989728 2.501787 4.307740 3.786637 2.499666 15 C 4.254763 2.849342 3.993191 4.776205 3.976052 16 C 3.025983 2.563696 2.737212 3.789394 3.897445 17 C 2.721786 3.665204 3.363819 4.221669 3.360204 18 C 3.885531 4.357383 4.692040 5.301007 3.028408 19 O 4.639122 3.960774 4.966274 5.563535 3.474152 20 H 3.227664 2.551713 2.216208 3.665951 4.836737 21 H 2.724799 4.469864 3.551811 4.542480 4.015294 22 O 4.627581 5.477346 5.757774 6.228450 3.184053 23 O 5.237055 2.988490 4.625951 5.357049 4.828460 11 12 13 14 15 11 H 0.000000 12 H 2.572670 0.000000 13 H 2.504733 1.801642 0.000000 14 H 4.295592 4.569239 4.891934 0.000000 15 C 4.493267 5.314500 4.498788 3.080561 0.000000 16 C 3.652251 4.137744 3.099097 3.409145 1.480214 17 C 2.563979 3.784201 2.659675 3.834509 2.316490 18 C 3.014929 4.842933 4.010405 3.756046 2.261029 19 O 4.176138 5.639047 4.898516 3.319498 1.402811 20 H 4.342548 4.301212 3.107342 4.119391 2.248583 21 H 2.465630 3.690367 2.257316 4.810432 3.329340 22 O 3.177704 5.445375 4.737952 4.493179 3.385753 23 O 5.647459 6.261836 5.534993 3.376260 1.217335 16 17 18 19 20 16 C 0.000000 17 C 1.401288 0.000000 18 C 2.315650 1.484100 0.000000 19 O 2.352887 2.355511 1.401399 0.000000 20 H 1.091741 2.226480 3.344431 3.348097 0.000000 21 H 2.235926 1.092326 2.237384 3.328605 2.702435 22 O 3.520923 2.494809 1.217234 2.222009 4.530613 23 O 2.491834 3.521188 3.384896 2.222923 2.922369 21 22 23 21 H 0.000000 22 O 2.914668 0.000000 23 O 4.508713 4.413473 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 -2.370538 -0.860147 -0.410001 2 6 0 -1.219827 -1.332497 0.407940 3 6 0 -0.785437 -0.565303 1.484572 4 6 0 -0.861067 0.818876 1.376517 5 6 0 -1.350200 1.360226 0.192260 6 6 0 -2.398451 0.646735 -0.588369 7 1 0 -1.015307 -2.414974 0.390490 8 1 0 -2.361858 -1.361534 -1.412938 9 1 0 -3.312868 -1.189217 0.109109 10 1 0 -0.392910 1.461428 2.136658 11 1 0 -1.258776 2.441458 0.001246 12 1 0 -3.399700 1.038587 -0.257646 13 1 0 -2.298316 0.899450 -1.676627 14 1 0 -0.246267 -1.026849 2.324559 15 6 0 1.449907 -1.135132 -0.244707 16 6 0 0.269333 -0.711193 -1.030555 17 6 0 0.281203 0.689658 -1.063485 18 6 0 1.442438 1.125881 -0.248749 19 8 0 2.120752 -0.000660 0.235727 20 1 0 -0.176281 -1.368112 -1.780076 21 1 0 -0.090794 1.331630 -1.865150 22 8 0 1.909429 2.204808 0.066678 23 8 0 1.945933 -2.208460 0.044825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643239 0.8727212 0.6629622 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 470.3538276100 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.019074 0.002501 0.010679 Ang= -2.52 deg. 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) = -0.504704559127E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094352 0.002314158 0.000703823 2 6 -0.001921078 0.003763435 -0.000216414 3 6 0.001462064 0.006778455 -0.001516321 4 6 0.000285473 -0.007003432 -0.001238620 5 6 -0.000521472 -0.002933003 0.001523744 6 6 -0.000923535 -0.002658802 0.000794248 7 1 0.000297877 0.000553452 0.000747519 8 1 -0.000601744 0.000736810 0.000621737 9 1 -0.000621552 0.000566049 -0.000129007 10 1 0.000200476 -0.000783079 -0.000614219 11 1 0.000158785 -0.000605257 -0.000176470 12 1 -0.000499610 -0.000483588 -0.000245861 13 1 -0.000456831 -0.000936960 0.000910599 14 1 0.000313833 0.000789800 -0.000699512 15 6 0.001193946 0.004713961 0.000029975 16 6 -0.004473743 0.004714284 0.004062001 17 6 -0.003941146 -0.006657507 0.002310357 18 6 0.000315451 -0.004716492 0.000091099 19 8 0.005398840 0.000503763 -0.003270848 20 1 -0.000166911 0.000933434 0.000426930 21 1 -0.002002468 0.000181900 0.000163405 22 8 0.003430177 -0.009398769 -0.002449154 23 8 0.003167521 0.009627386 -0.001829012 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627386 RMS 0.002899277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010858338 RMS 0.002212717 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07225 -0.01859 0.00346 0.00558 0.01251 Eigenvalues --- 0.01605 0.01999 0.02151 0.02301 0.02490 Eigenvalues --- 0.02683 0.02850 0.03139 0.03466 0.03551 Eigenvalues --- 0.03653 0.03952 0.04034 0.04498 0.04986 Eigenvalues --- 0.05058 0.05351 0.06001 0.06622 0.06692 Eigenvalues --- 0.06960 0.07113 0.07566 0.08108 0.08913 Eigenvalues --- 0.09653 0.10793 0.11422 0.14009 0.15637 Eigenvalues --- 0.15692 0.16977 0.20175 0.24983 0.25060 Eigenvalues --- 0.25859 0.26300 0.29096 0.29556 0.30312 Eigenvalues --- 0.30878 0.30924 0.31317 0.33237 0.33317 Eigenvalues --- 0.33365 0.33457 0.33576 0.33641 0.34657 Eigenvalues --- 0.36897 0.42638 0.42878 0.44966 0.52532 Eigenvalues --- 0.60992 0.95549 1.03723 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D75 D83 1 -0.56144 -0.50707 0.14036 -0.13391 -0.13291 D1 R5 D22 D72 D7 1 0.12594 0.12313 -0.12286 -0.12279 0.12202 RFO step: Lambda0=1.040154891D-05 Lambda=-1.87203768D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05906234 RMS(Int)= 0.00285561 Iteration 2 RMS(Cart)= 0.00284762 RMS(Int)= 0.00109027 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00109026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81327 0.00206 0.00000 0.00373 0.00349 2.81676 R2 2.86796 0.00570 0.00000 0.01395 0.01385 2.88181 R3 2.11898 0.00087 0.00000 0.00396 0.00463 2.12361 R4 2.12604 0.00076 0.00000 0.00293 0.00293 2.12897 R5 2.62965 0.00296 0.00000 0.01405 0.01415 2.64380 R6 2.08204 0.00065 0.00000 0.00176 0.00176 2.08379 R7 4.08499 0.00119 0.00000 0.04346 0.04207 4.12706 R8 2.62757 0.00945 0.00000 0.03089 0.03183 2.65939 R9 2.07810 0.00104 0.00000 0.00514 0.00514 2.08324 R10 2.62854 0.00278 0.00000 0.01849 0.01926 2.64780 R11 2.07858 0.00095 0.00000 0.00439 0.00439 2.08297 R12 2.81390 0.00218 0.00000 0.01422 0.01406 2.82797 R13 2.08205 0.00059 0.00000 0.00353 0.00353 2.08558 R14 4.09161 0.00061 0.00000 -0.10146 -0.10195 3.98966 R15 2.12577 0.00068 0.00000 0.00260 0.00260 2.12838 R16 2.11969 0.00089 0.00000 -0.00156 -0.00119 2.11851 R17 4.18803 0.00057 0.00000 -0.01875 -0.01736 4.17067 R18 4.26571 0.00021 0.00000 0.08475 0.08456 4.35027 R19 2.79720 0.00899 0.00000 0.02034 0.02086 2.81806 R20 2.65093 0.00948 0.00000 0.02426 0.02464 2.67557 R21 2.30043 0.01024 0.00000 0.01640 0.01640 2.31683 R22 2.64805 0.01086 0.00000 0.03428 0.03339 2.68144 R23 2.06309 0.00106 0.00000 0.00097 0.00106 2.06415 R24 2.80454 0.00830 0.00000 0.02570 0.02514 2.82968 R25 2.06420 0.00088 0.00000 0.00540 0.00497 2.06916 R26 2.64826 0.01001 0.00000 0.02107 0.02080 2.66906 R27 2.30024 0.01025 0.00000 0.01567 0.01567 2.31591 A1 1.97558 0.00068 0.00000 0.00610 0.00497 1.98055 A2 1.92151 -0.00050 0.00000 0.01410 0.01328 1.93479 A3 1.87664 -0.00019 0.00000 0.00604 0.00642 1.88306 A4 1.91664 0.00018 0.00000 -0.01511 -0.01429 1.90235 A5 1.90629 -0.00014 0.00000 -0.00769 -0.00740 1.89889 A6 1.86335 -0.00008 0.00000 -0.00375 -0.00341 1.85994 A7 2.08455 -0.00020 0.00000 0.01527 0.01486 2.09941 A8 2.03366 0.00007 0.00000 -0.00620 -0.00638 2.02728 A9 1.64654 -0.00018 0.00000 -0.00522 -0.00695 1.63959 A10 2.08976 0.00028 0.00000 0.00639 0.00635 2.09610 A11 1.71262 -0.00007 0.00000 -0.02442 -0.02344 1.68918 A12 1.71527 -0.00013 0.00000 -0.00773 -0.00734 1.70793 A13 2.06205 -0.00035 0.00000 -0.00263 -0.00340 2.05865 A14 2.10905 -0.00015 0.00000 -0.00143 -0.00109 2.10796 A15 2.09884 0.00053 0.00000 0.00194 0.00223 2.10107 A16 2.06318 -0.00027 0.00000 -0.00876 -0.00882 2.05436 A17 2.09981 0.00050 0.00000 0.00457 0.00455 2.10436 A18 2.10679 -0.00019 0.00000 0.00330 0.00333 2.11012 A19 2.10297 -0.00024 0.00000 -0.01012 -0.01108 2.09189 A20 2.09481 0.00015 0.00000 -0.00816 -0.00907 2.08574 A21 1.67930 -0.00004 0.00000 0.02364 0.02464 1.70394 A22 2.02389 0.00008 0.00000 -0.00744 -0.00813 2.01576 A23 1.64885 0.00004 0.00000 0.02993 0.02803 1.67689 A24 1.71212 0.00001 0.00000 0.01558 0.01636 1.72848 A25 1.98362 0.00062 0.00000 -0.00125 -0.00348 1.98013 A26 1.90465 -0.00007 0.00000 -0.00855 -0.00784 1.89680 A27 1.91355 0.00012 0.00000 -0.00063 0.00060 1.91415 A28 1.88131 -0.00020 0.00000 0.00372 0.00457 1.88587 A29 1.91540 -0.00047 0.00000 -0.00694 -0.00711 1.90829 A30 1.86107 -0.00005 0.00000 0.01481 0.01448 1.87555 A31 1.72858 0.00016 0.00000 0.01474 0.01108 1.73967 A32 1.78387 0.00000 0.00000 -0.02088 -0.02271 1.76116 A33 1.90881 -0.00282 0.00000 -0.00429 -0.00622 1.90259 A34 2.35150 0.00031 0.00000 0.00096 0.00125 2.35275 A35 2.02276 0.00251 0.00000 0.00413 0.00441 2.02717 A36 1.68487 0.00014 0.00000 0.00618 0.00781 1.69269 A37 1.88473 -0.00015 0.00000 -0.01300 -0.01382 1.87091 A38 1.57353 -0.00027 0.00000 -0.05174 -0.05230 1.52123 A39 1.86715 0.00107 0.00000 0.00222 0.00085 1.86800 A40 2.11495 -0.00052 0.00000 -0.00356 -0.00332 2.11163 A41 2.20044 -0.00044 0.00000 0.03087 0.03008 2.23051 A42 1.86460 -0.00002 0.00000 0.02001 0.01836 1.88296 A43 1.75192 0.00041 0.00000 -0.02664 -0.02517 1.72674 A44 1.55783 -0.00041 0.00000 0.06183 0.06230 1.62013 A45 1.86248 0.00088 0.00000 -0.00209 -0.00319 1.85929 A46 2.21666 -0.00068 0.00000 -0.02071 -0.02223 2.19444 A47 2.09049 -0.00018 0.00000 -0.00917 -0.00861 2.08189 A48 1.90946 -0.00254 0.00000 -0.00166 -0.00575 1.90372 A49 2.35037 0.00015 0.00000 -0.00440 -0.00384 2.34653 A50 2.02333 0.00238 0.00000 0.00648 0.00700 2.03033 A51 1.87573 0.00342 0.00000 0.00496 0.00169 1.87742 A52 1.86190 0.00027 0.00000 -0.00747 -0.01294 1.84896 A53 1.73070 0.00077 0.00000 0.00230 -0.00214 1.72856 D1 0.63543 -0.00027 0.00000 -0.07387 -0.07439 0.56104 D2 -2.91381 0.00019 0.00000 -0.03273 -0.03263 -2.94643 D3 -1.14244 -0.00004 0.00000 -0.04533 -0.04561 -1.18804 D4 2.78791 0.00008 0.00000 -0.07856 -0.07940 2.70851 D5 -0.76132 0.00054 0.00000 -0.03742 -0.03764 -0.79895 D6 1.01005 0.00031 0.00000 -0.05002 -0.05062 0.95943 D7 -1.47160 -0.00039 0.00000 -0.07218 -0.07264 -1.54424 D8 1.26235 0.00007 0.00000 -0.03103 -0.03087 1.23147 D9 3.03372 -0.00016 0.00000 -0.04363 -0.04386 2.98986 D10 -0.09538 0.00008 0.00000 0.11228 0.11253 0.01714 D11 -2.19552 -0.00002 0.00000 0.11443 0.11452 -2.08100 D12 2.05523 0.00001 0.00000 0.10186 0.10126 2.15650 D13 -2.25055 0.00012 0.00000 0.10091 0.10248 -2.14807 D14 1.93249 0.00001 0.00000 0.10306 0.10448 2.03697 D15 -0.09994 0.00004 0.00000 0.09049 0.09122 -0.00872 D16 1.99476 0.00019 0.00000 0.11854 0.11871 2.11347 D17 -0.10539 0.00008 0.00000 0.12069 0.12071 0.01532 D18 -2.13782 0.00011 0.00000 0.10812 0.10745 -2.03037 D19 -0.67136 -0.00023 0.00000 0.08536 0.08523 -0.58613 D20 1.51518 0.00042 0.00000 0.09239 0.09071 1.60589 D21 -2.70337 0.00030 0.00000 0.07299 0.07258 -2.63079 D22 -0.60313 0.00048 0.00000 0.00773 0.00837 -0.59476 D23 2.71221 0.00018 0.00000 0.02131 0.02219 2.73440 D24 2.95929 0.00006 0.00000 -0.03190 -0.03218 2.92711 D25 -0.00856 -0.00023 0.00000 -0.01831 -0.01836 -0.02692 D26 1.13681 0.00018 0.00000 -0.00929 -0.01058 1.12623 D27 -1.83104 -0.00012 0.00000 0.00429 0.00324 -1.82779 D28 3.12068 0.00039 0.00000 -0.06586 -0.06607 3.05460 D29 1.19631 -0.00078 0.00000 -0.06751 -0.06661 1.12970 D30 -1.04323 -0.00015 0.00000 -0.07603 -0.07557 -1.11880 D31 1.01621 0.00065 0.00000 -0.07619 -0.07609 0.94013 D32 -0.90815 -0.00053 0.00000 -0.07784 -0.07663 -0.98478 D33 3.13549 0.00010 0.00000 -0.08636 -0.08559 3.04991 D34 -1.10971 0.00040 0.00000 -0.07452 -0.07510 -1.18481 D35 -3.03408 -0.00077 0.00000 -0.07617 -0.07563 -3.10971 D36 1.00957 -0.00014 0.00000 -0.08469 -0.08460 0.92497 D37 -0.01433 -0.00004 0.00000 0.01335 0.01336 -0.00097 D38 -2.98198 -0.00029 0.00000 0.01873 0.01898 -2.96300 D39 2.95457 0.00018 0.00000 -0.00050 -0.00075 2.95382 D40 -0.01308 -0.00006 0.00000 0.00489 0.00487 -0.00821 D41 0.57355 -0.00036 0.00000 0.02982 0.02914 0.60270 D42 -2.95243 -0.00036 0.00000 -0.04890 -0.04867 -3.00110 D43 -1.15304 -0.00034 0.00000 -0.01789 -0.01648 -1.16952 D44 -2.74271 -0.00004 0.00000 0.02454 0.02362 -2.71908 D45 0.01450 -0.00004 0.00000 -0.05418 -0.05419 -0.03969 D46 1.81388 -0.00001 0.00000 -0.02317 -0.02200 1.79188 D47 -0.48977 -0.00004 0.00000 -0.09854 -0.09806 -0.58782 D48 1.62350 0.00013 0.00000 -0.10752 -0.10698 1.51651 D49 -2.63937 -0.00029 0.00000 -0.09156 -0.09105 -2.73041 D50 3.02129 -0.00006 0.00000 -0.02276 -0.02307 2.99822 D51 -1.14864 0.00011 0.00000 -0.03174 -0.03199 -1.18063 D52 0.87168 -0.00030 0.00000 -0.01578 -0.01606 0.85563 D53 1.25400 -0.00010 0.00000 -0.05431 -0.05428 1.19972 D54 -2.91592 0.00006 0.00000 -0.06329 -0.06321 -2.97913 D55 -0.89560 -0.00035 0.00000 -0.04733 -0.04727 -0.94287 D56 1.09308 0.00028 0.00000 -0.06030 -0.06133 1.03175 D57 -0.84688 -0.00084 0.00000 -0.05376 -0.05333 -0.90021 D58 -2.94422 -0.00061 0.00000 -0.05460 -0.05444 -2.99866 D59 -1.02513 0.00052 0.00000 -0.05898 -0.06003 -1.08517 D60 -2.96510 -0.00060 0.00000 -0.05244 -0.05203 -3.01713 D61 1.22075 -0.00037 0.00000 -0.05328 -0.05314 1.16761 D62 -3.06790 0.00042 0.00000 -0.05984 -0.06070 -3.12860 D63 1.27532 -0.00069 0.00000 -0.05330 -0.05270 1.22262 D64 -0.82201 -0.00046 0.00000 -0.05414 -0.05381 -0.87582 D65 -1.69152 -0.00030 0.00000 0.06141 0.06353 -1.62799 D66 0.49881 0.00024 0.00000 0.05457 0.05464 0.55346 D67 2.53192 -0.00026 0.00000 0.06354 0.06432 2.59624 D68 -0.21098 0.00022 0.00000 -0.17109 -0.17150 -0.38247 D69 0.49802 -0.00051 0.00000 -0.14276 -0.14139 0.35663 D70 -1.89235 -0.00054 0.00000 0.04518 0.04551 -1.84685 D71 0.04668 -0.00039 0.00000 0.03406 0.03379 0.08047 D72 2.74743 -0.00024 0.00000 0.10298 0.10277 2.85020 D73 1.26706 -0.00043 0.00000 -0.01525 -0.01485 1.25220 D74 -3.07709 -0.00028 0.00000 -0.02637 -0.02657 -3.10367 D75 -0.37634 -0.00013 0.00000 0.04255 0.04241 -0.33393 D76 -0.03393 0.00020 0.00000 -0.11398 -0.11390 -0.14783 D77 3.09359 0.00010 0.00000 -0.06628 -0.06620 3.02739 D78 -0.10442 0.00000 0.00000 0.08054 0.08097 -0.02344 D79 1.75783 0.00081 0.00000 0.05794 0.05878 1.81661 D80 -1.88788 0.00088 0.00000 -0.00916 -0.00686 -1.89474 D81 -1.90141 -0.00054 0.00000 0.07776 0.07725 -1.82416 D82 -0.03916 0.00027 0.00000 0.05516 0.05506 0.01589 D83 2.59831 0.00034 0.00000 -0.01194 -0.01058 2.58773 D84 1.70884 -0.00071 0.00000 0.01628 0.01380 1.72265 D85 -2.71210 0.00010 0.00000 -0.00632 -0.00839 -2.72049 D86 -0.07463 0.00018 0.00000 -0.07342 -0.07402 -0.14865 D87 0.60198 0.00023 0.00000 0.09489 0.09267 0.69465 D88 2.30789 0.00019 0.00000 0.07021 0.07001 2.37790 D89 -1.36300 0.00076 0.00000 0.14290 0.14406 -1.21894 D90 1.96148 0.00019 0.00000 -0.11743 -0.11833 1.84315 D91 -1.18636 0.00008 0.00000 -0.02782 -0.02888 -1.21524 D92 0.01987 -0.00023 0.00000 -0.12811 -0.12755 -0.10769 D93 -3.12798 -0.00033 0.00000 -0.03850 -0.03810 3.11711 D94 -2.66120 -0.00009 0.00000 -0.06262 -0.06212 -2.72333 D95 0.47414 -0.00019 0.00000 0.02698 0.02733 0.50147 D96 -0.74757 -0.00008 0.00000 0.06449 0.06565 -0.68192 D97 1.18389 -0.00062 0.00000 0.13403 0.13218 1.31607 D98 -2.51985 -0.00030 0.00000 0.06031 0.05968 -2.46018 D99 0.00931 0.00003 0.00000 0.14867 0.14861 0.15791 D100 -3.12734 0.00011 0.00000 0.07784 0.07742 -3.04993 Item Value Threshold Converged? Maximum Force 0.010858 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.238265 0.001800 NO RMS Displacement 0.058880 0.001200 NO Predicted change in Energy=-7.050185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387125 0.828348 0.483746 2 6 0 -1.261132 1.387882 -0.316783 3 6 0 -0.790171 0.706591 -1.444325 4 6 0 -0.811431 -0.700354 -1.421569 5 6 0 -1.302846 -1.325882 -0.268113 6 6 0 -2.420746 -0.696158 0.502112 7 1 0 -1.077798 2.469752 -0.207774 8 1 0 -2.352503 1.206243 1.541502 9 1 0 -3.350140 1.207374 0.038579 10 1 0 -0.301210 -1.281520 -2.206999 11 1 0 -1.210596 -2.420551 -0.162206 12 1 0 -3.393271 -1.040971 0.050642 13 1 0 -2.393485 -1.061517 1.561620 14 1 0 -0.255466 1.243255 -2.245185 15 6 0 1.453765 1.102717 0.260678 16 6 0 0.272811 0.683985 1.069282 17 6 0 0.237284 -0.734386 1.049256 18 6 0 1.417435 -1.178742 0.241786 19 8 0 2.046247 -0.045148 -0.318975 20 1 0 -0.167023 1.354268 1.811164 21 1 0 -0.132089 -1.376233 1.855806 22 8 0 1.878313 -2.268901 -0.076113 23 8 0 1.968683 2.178452 -0.023510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490565 0.000000 3 C 2.506501 1.399040 0.000000 4 C 2.906883 2.404893 1.407289 0.000000 5 C 2.526195 2.714521 2.403592 1.401155 0.000000 6 C 1.524987 2.521609 2.900878 2.508079 1.496496 7 H 2.210598 1.102696 2.172677 3.404970 3.802779 8 H 1.123767 2.162709 3.406714 3.845752 3.284531 9 H 1.126602 2.126693 3.000539 3.495212 3.271523 10 H 4.005333 3.408823 2.184797 1.102261 2.182779 11 H 3.515227 3.811903 3.405819 2.168964 1.103642 12 H 2.166625 3.252744 3.473475 2.991542 2.133695 13 H 2.175648 3.287883 3.838298 3.395990 2.146464 14 H 3.487575 2.179682 1.102404 2.182901 3.406799 15 C 3.857133 2.790241 2.845910 3.348453 3.711687 16 C 2.727445 2.183948 2.729224 3.048986 2.882860 17 C 3.106359 2.935189 3.057782 2.684388 2.111239 18 C 4.308322 3.751570 3.357227 2.821958 2.771565 19 O 4.589352 3.604489 3.142737 3.132305 3.585986 20 H 2.639600 2.392983 3.377279 3.884237 3.577247 21 H 3.439174 3.692589 3.957536 3.414602 2.425745 22 O 5.300978 4.825568 4.224496 3.391949 3.323541 23 O 4.588372 3.338071 3.434584 4.239236 4.800322 6 7 8 9 10 6 C 0.000000 7 H 3.511471 0.000000 8 H 2.168898 2.506251 0.000000 9 H 2.168426 2.611097 1.803901 0.000000 10 H 3.489178 4.321115 4.944495 4.531357 0.000000 11 H 2.208917 4.892318 4.166559 4.216611 2.511087 12 H 1.126289 4.213475 2.890646 2.248791 3.836098 13 H 1.121066 4.163130 2.268220 2.895291 4.316076 14 H 3.999674 2.516261 4.328734 3.846281 2.525478 15 C 4.278560 2.914968 4.017326 4.810176 3.854083 16 C 3.079241 2.577592 2.718092 3.802902 3.863512 17 C 2.714029 3.684571 3.273431 4.202561 3.345524 18 C 3.877149 4.442949 4.646488 5.335224 2.993468 19 O 4.588248 4.012075 4.937242 5.551366 3.256349 20 H 3.316192 2.479905 2.207024 3.646351 4.807392 21 H 2.744620 4.465907 3.420265 4.509235 4.067427 22 O 4.614084 5.586659 5.709038 6.279680 3.204047 23 O 5.273210 3.065918 4.697564 5.407100 4.678829 11 12 13 14 15 11 H 0.000000 12 H 2.590872 0.000000 13 H 2.493547 1.811919 0.000000 14 H 4.321406 4.509360 4.937091 0.000000 15 C 4.437462 5.304081 4.601923 3.036540 0.000000 16 C 3.654477 4.177710 3.224641 3.402580 1.491251 17 C 2.531235 3.777851 2.700089 3.873914 2.340220 18 C 2.934594 4.816472 4.034701 3.853530 2.281827 19 O 4.034123 5.542259 4.927562 3.266214 1.415849 20 H 4.385487 4.386945 3.294757 4.058832 2.257042 21 H 2.515184 3.742503 2.302066 4.867758 3.347321 22 O 3.093828 5.414192 4.731618 4.646841 3.414891 23 O 5.592663 6.254657 5.660260 3.279828 1.226013 16 17 18 19 20 16 C 0.000000 17 C 1.418957 0.000000 18 C 2.337662 1.497403 0.000000 19 O 2.367270 2.370539 1.412407 0.000000 20 H 1.092302 2.259744 3.374847 3.375563 0.000000 21 H 2.242110 1.094955 2.246127 3.353596 2.731089 22 O 3.550930 2.512801 1.225527 2.243271 4.568651 23 O 2.510699 3.554321 3.412478 2.244485 2.933692 21 22 23 21 H 0.000000 22 O 2.927607 0.000000 23 O 4.536612 4.448582 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 -2.407950 -0.750930 -0.462156 2 6 0 -1.294920 -1.345450 0.331252 3 6 0 -0.790268 -0.675428 1.450944 4 6 0 -0.762670 0.731271 1.420955 5 6 0 -1.242440 1.367841 0.268638 6 6 0 -2.388567 0.773711 -0.488265 7 1 0 -1.150413 -2.433589 0.226324 8 1 0 -2.396136 -1.135047 -1.518170 9 1 0 -3.379509 -1.093893 -0.006435 10 1 0 -0.225383 1.298161 2.198732 11 1 0 -1.113049 2.458083 0.156139 12 1 0 -3.344337 1.154500 -0.029975 13 1 0 -2.358214 1.132634 -1.549887 14 1 0 -0.267343 -1.226451 2.249829 15 6 0 1.422909 -1.158103 -0.271867 16 6 0 0.249972 -0.702417 -1.072117 17 6 0 0.264099 0.716411 -1.059260 18 6 0 1.466312 1.123300 -0.264690 19 8 0 2.060291 -0.028758 0.296421 20 1 0 -0.219685 -1.360611 -1.806505 21 1 0 -0.089986 1.366751 -1.865862 22 8 0 1.967786 2.198270 0.043335 23 8 0 1.902572 -2.249733 0.013395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2486857 0.8782496 0.6630344 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 469.7022310180 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.019205 -0.004569 0.013291 Ang= -2.73 deg. 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) = -0.493608626061E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573724 -0.002535369 -0.000439235 2 6 0.003101381 -0.004170142 0.000443538 3 6 -0.000501613 -0.012691399 0.004092472 4 6 -0.001539797 0.014471387 0.002128017 5 6 -0.000270893 0.002328977 0.000902452 6 6 0.003557728 0.000820878 -0.003290260 7 1 -0.000161851 -0.000321816 -0.000827768 8 1 0.000568419 0.001523926 -0.001538809 9 1 0.000819238 0.000591606 0.000018531 10 1 -0.001319190 0.001190128 0.001072000 11 1 0.000934290 0.000523997 0.000232612 12 1 0.001201731 -0.000918944 0.000715781 13 1 -0.001168453 -0.000680175 0.000412867 14 1 -0.001437139 -0.000993529 0.000999621 15 6 -0.000636144 0.003643340 -0.006130814 16 6 0.000891953 -0.002072326 -0.008333477 17 6 0.005846021 0.004137483 -0.000447145 18 6 -0.003417814 -0.003501507 -0.010505255 19 8 0.000406183 0.000433952 0.011815147 20 1 0.002418145 -0.002477499 0.001964111 21 1 -0.001939213 0.001176380 -0.001315351 22 8 -0.002527657 0.010297366 0.004705846 23 8 -0.004251602 -0.010776716 0.003325121 ------------------------------------------------------------------- Cartesian Forces: Max 0.014471387 RMS 0.004229525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014542608 RMS 0.002230134 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07255 -0.00119 0.00077 0.00684 0.01272 Eigenvalues --- 0.01619 0.01998 0.02153 0.02344 0.02493 Eigenvalues --- 0.02719 0.03140 0.03309 0.03509 0.03546 Eigenvalues --- 0.03708 0.03966 0.04040 0.04507 0.04974 Eigenvalues --- 0.05085 0.05342 0.05966 0.06633 0.06679 Eigenvalues --- 0.06869 0.07095 0.07558 0.08232 0.08943 Eigenvalues --- 0.09732 0.10803 0.11297 0.13933 0.15590 Eigenvalues --- 0.15672 0.16942 0.20267 0.24919 0.25013 Eigenvalues --- 0.25862 0.26282 0.29287 0.29419 0.30350 Eigenvalues --- 0.30878 0.30924 0.31308 0.33123 0.33355 Eigenvalues --- 0.33454 0.33481 0.33577 0.33641 0.34651 Eigenvalues --- 0.37152 0.42713 0.42930 0.44999 0.52570 Eigenvalues --- 0.61816 0.95549 1.04658 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D75 1 0.55783 0.51295 -0.14286 0.13073 0.12812 D84 R5 D22 D95 D1 1 -0.12634 -0.12317 0.12295 -0.12271 -0.12074 RFO step: Lambda0=9.644455268D-05 Lambda=-3.94178890D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.03561777 RMS(Int)= 0.00121646 Iteration 2 RMS(Cart)= 0.00132507 RMS(Int)= 0.00039197 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00039197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81676 -0.00275 0.00000 0.00232 0.00250 2.81926 R2 2.88181 -0.00289 0.00000 -0.00260 -0.00249 2.87932 R3 2.12361 -0.00074 0.00000 -0.00132 -0.00123 2.12239 R4 2.12897 -0.00051 0.00000 0.00060 0.00060 2.12957 R5 2.64380 -0.00511 0.00000 -0.00276 -0.00284 2.64096 R6 2.08379 -0.00042 0.00000 -0.00014 -0.00014 2.08366 R7 4.12706 -0.00302 0.00000 -0.05694 -0.05673 4.07033 R8 2.65939 -0.01454 0.00000 -0.00089 -0.00098 2.65842 R9 2.08324 -0.00191 0.00000 -0.00057 -0.00057 2.08267 R10 2.64780 -0.00321 0.00000 -0.00905 -0.00905 2.63875 R11 2.08297 -0.00200 0.00000 -0.00014 -0.00014 2.08283 R12 2.82797 -0.00447 0.00000 -0.00360 -0.00396 2.82401 R13 2.08558 -0.00042 0.00000 -0.00119 -0.00119 2.08439 R14 3.98966 -0.00260 0.00000 0.09249 0.09208 4.08174 R15 2.12838 -0.00104 0.00000 0.00133 0.00133 2.12970 R16 2.11851 0.00000 0.00000 0.00232 0.00181 2.12032 R17 4.17067 0.00016 0.00000 0.12847 0.12828 4.29895 R18 4.35027 -0.00084 0.00000 -0.19244 -0.19198 4.15829 R19 2.81806 -0.00577 0.00000 0.00287 0.00303 2.82109 R20 2.67557 -0.00732 0.00000 -0.00668 -0.00691 2.66866 R21 2.31683 -0.01201 0.00000 -0.00376 -0.00376 2.31307 R22 2.68144 -0.00675 0.00000 -0.01077 -0.01047 2.67097 R23 2.06415 -0.00106 0.00000 0.00219 0.00203 2.06618 R24 2.82968 -0.00482 0.00000 -0.01183 -0.01181 2.81787 R25 2.06916 -0.00069 0.00000 -0.00349 -0.00272 2.06644 R26 2.66906 -0.00679 0.00000 -0.00093 -0.00122 2.66784 R27 2.31591 -0.01133 0.00000 -0.00353 -0.00353 2.31238 A1 1.98055 -0.00093 0.00000 0.00267 0.00218 1.98273 A2 1.93479 -0.00030 0.00000 -0.00230 -0.00201 1.93278 A3 1.88306 -0.00021 0.00000 -0.00840 -0.00828 1.87479 A4 1.90235 0.00096 0.00000 0.01057 0.01051 1.91286 A5 1.89889 0.00062 0.00000 -0.00188 -0.00165 1.89724 A6 1.85994 -0.00009 0.00000 -0.00119 -0.00135 1.85859 A7 2.09941 -0.00064 0.00000 -0.00668 -0.00685 2.09256 A8 2.02728 -0.00017 0.00000 -0.00031 -0.00027 2.02701 A9 1.63959 0.00118 0.00000 0.02826 0.02801 1.66760 A10 2.09610 0.00056 0.00000 -0.00071 -0.00084 2.09526 A11 1.68918 -0.00032 0.00000 -0.00513 -0.00496 1.68421 A12 1.70793 -0.00018 0.00000 -0.00168 -0.00156 1.70636 A13 2.05865 0.00134 0.00000 0.00036 0.00042 2.05907 A14 2.10796 -0.00048 0.00000 -0.00005 -0.00006 2.10791 A15 2.10107 -0.00080 0.00000 0.00042 0.00036 2.10142 A16 2.05436 0.00168 0.00000 0.00512 0.00525 2.05961 A17 2.10436 -0.00114 0.00000 -0.00250 -0.00258 2.10177 A18 2.11012 -0.00055 0.00000 -0.00143 -0.00153 2.10859 A19 2.09189 -0.00071 0.00000 0.00681 0.00621 2.09810 A20 2.08574 0.00096 0.00000 0.00484 0.00438 2.09012 A21 1.70394 -0.00075 0.00000 -0.01171 -0.01133 1.69261 A22 2.01576 -0.00030 0.00000 0.00970 0.00948 2.02524 A23 1.67689 0.00134 0.00000 -0.02893 -0.02917 1.64772 A24 1.72848 -0.00046 0.00000 -0.00738 -0.00736 1.72112 A25 1.98013 -0.00123 0.00000 0.00135 0.00157 1.98170 A26 1.89680 0.00088 0.00000 -0.00053 -0.00034 1.89646 A27 1.91415 0.00050 0.00000 0.00507 0.00454 1.91869 A28 1.88587 -0.00013 0.00000 -0.00324 -0.00349 1.88238 A29 1.90829 0.00076 0.00000 0.00793 0.00783 1.91611 A30 1.87555 -0.00078 0.00000 -0.01160 -0.01117 1.86438 A31 1.73967 -0.00023 0.00000 -0.02782 -0.02755 1.71212 A32 1.76116 -0.00141 0.00000 0.00518 0.00411 1.76527 A33 1.90259 0.00086 0.00000 0.00245 0.00178 1.90437 A34 2.35275 0.00007 0.00000 -0.00258 -0.00224 2.35050 A35 2.02717 -0.00086 0.00000 0.00023 0.00056 2.02774 A36 1.69269 0.00109 0.00000 0.05271 0.05307 1.74575 A37 1.87091 -0.00062 0.00000 0.01139 0.01086 1.88177 A38 1.52123 0.00046 0.00000 0.01131 0.01172 1.53295 A39 1.86800 -0.00002 0.00000 -0.00257 -0.00362 1.86439 A40 2.11163 -0.00055 0.00000 -0.00527 -0.00678 2.10485 A41 2.23051 0.00019 0.00000 -0.02139 -0.02192 2.20859 A42 1.88296 -0.00013 0.00000 -0.00829 -0.00883 1.87413 A43 1.72674 0.00086 0.00000 0.01542 0.01552 1.74227 A44 1.62013 -0.00076 0.00000 -0.06214 -0.06180 1.55832 A45 1.85929 -0.00074 0.00000 0.00890 0.00872 1.86801 A46 2.19444 0.00083 0.00000 0.00428 0.00259 2.19703 A47 2.08189 0.00000 0.00000 0.02305 0.02263 2.10451 A48 1.90372 0.00078 0.00000 0.00080 -0.00031 1.90340 A49 2.34653 0.00031 0.00000 0.00399 0.00424 2.35077 A50 2.03033 -0.00086 0.00000 -0.00222 -0.00200 2.02833 A51 1.87742 -0.00032 0.00000 0.00631 0.00467 1.88209 A52 1.84896 -0.00022 0.00000 -0.02600 -0.02639 1.82257 A53 1.72856 0.00085 0.00000 0.09762 0.09864 1.82720 D1 0.56104 0.00009 0.00000 0.02129 0.02137 0.58241 D2 -2.94643 -0.00051 0.00000 -0.00119 -0.00110 -2.94753 D3 -1.18804 -0.00014 0.00000 0.01136 0.01156 -1.17648 D4 2.70851 0.00044 0.00000 0.03542 0.03531 2.74382 D5 -0.79895 -0.00016 0.00000 0.01294 0.01284 -0.78611 D6 0.95943 0.00021 0.00000 0.02549 0.02550 0.98493 D7 -1.54424 0.00005 0.00000 0.02782 0.02781 -1.51644 D8 1.23147 -0.00055 0.00000 0.00534 0.00534 1.23682 D9 2.98986 -0.00018 0.00000 0.01788 0.01800 3.00786 D10 0.01714 -0.00008 0.00000 -0.03776 -0.03778 -0.02063 D11 -2.08100 0.00026 0.00000 -0.03415 -0.03412 -2.11513 D12 2.15650 0.00041 0.00000 -0.02276 -0.02305 2.13344 D13 -2.14807 0.00024 0.00000 -0.04467 -0.04476 -2.19284 D14 2.03697 0.00058 0.00000 -0.04106 -0.04111 1.99585 D15 -0.00872 0.00073 0.00000 -0.02967 -0.03004 -0.03876 D16 2.11347 -0.00052 0.00000 -0.04799 -0.04800 2.06547 D17 0.01532 -0.00018 0.00000 -0.04438 -0.04435 -0.02903 D18 -2.03037 -0.00003 0.00000 -0.03299 -0.03327 -2.06364 D19 -0.58613 -0.00008 0.00000 0.00426 0.00435 -0.58179 D20 1.60589 -0.00079 0.00000 0.01363 0.01331 1.61919 D21 -2.63079 0.00039 0.00000 0.01620 0.01604 -2.61475 D22 -0.59476 -0.00056 0.00000 -0.00189 -0.00193 -0.59669 D23 2.73440 -0.00087 0.00000 -0.00634 -0.00631 2.72809 D24 2.92711 0.00024 0.00000 0.02147 0.02137 2.94848 D25 -0.02692 -0.00008 0.00000 0.01701 0.01699 -0.00993 D26 1.12623 0.00050 0.00000 0.02684 0.02652 1.15274 D27 -1.82779 0.00018 0.00000 0.02239 0.02213 -1.80566 D28 3.05460 0.00076 0.00000 -0.02458 -0.02477 3.02984 D29 1.12970 0.00053 0.00000 -0.04439 -0.04483 1.08487 D30 -1.11880 0.00028 0.00000 -0.02780 -0.02787 -1.14667 D31 0.94013 0.00125 0.00000 -0.02210 -0.02215 0.91797 D32 -0.98478 0.00102 0.00000 -0.04190 -0.04221 -1.02699 D33 3.04991 0.00077 0.00000 -0.02532 -0.02525 3.02465 D34 -1.18481 0.00078 0.00000 -0.01977 -0.01978 -1.20459 D35 -3.10971 0.00055 0.00000 -0.03957 -0.03984 3.13363 D36 0.92497 0.00030 0.00000 -0.02299 -0.02288 0.90209 D37 -0.00097 -0.00018 0.00000 0.00268 0.00255 0.00157 D38 -2.96300 -0.00005 0.00000 -0.00457 -0.00455 -2.96756 D39 2.95382 0.00017 0.00000 0.00706 0.00687 2.96069 D40 -0.00821 0.00030 0.00000 -0.00019 -0.00023 -0.00844 D41 0.60270 0.00101 0.00000 -0.01923 -0.01922 0.58348 D42 -3.00110 0.00080 0.00000 0.03500 0.03515 -2.96595 D43 -1.16952 0.00006 0.00000 0.02039 0.02063 -1.14889 D44 -2.71908 0.00082 0.00000 -0.01207 -0.01220 -2.73128 D45 -0.03969 0.00060 0.00000 0.04216 0.04217 0.00248 D46 1.79188 -0.00013 0.00000 0.02754 0.02765 1.81953 D47 -0.58782 0.00025 0.00000 0.03862 0.03862 -0.54921 D48 1.51651 0.00048 0.00000 0.03654 0.03675 1.55326 D49 -2.73041 -0.00011 0.00000 0.02523 0.02572 -2.70469 D50 2.99822 0.00013 0.00000 -0.01232 -0.01255 2.98567 D51 -1.18063 0.00036 0.00000 -0.01440 -0.01442 -1.19505 D52 0.85563 -0.00023 0.00000 -0.02571 -0.02545 0.83018 D53 1.19972 0.00002 0.00000 0.00875 0.00886 1.20858 D54 -2.97913 0.00026 0.00000 0.00668 0.00699 -2.97214 D55 -0.94287 -0.00034 0.00000 -0.00463 -0.00403 -0.94690 D56 1.03175 -0.00157 0.00000 -0.04209 -0.04214 0.98961 D57 -0.90021 -0.00107 0.00000 -0.05562 -0.05530 -0.95551 D58 -2.99866 -0.00104 0.00000 -0.06841 -0.06771 -3.06637 D59 -1.08517 -0.00098 0.00000 -0.04028 -0.04041 -1.12558 D60 -3.01713 -0.00049 0.00000 -0.05382 -0.05356 -3.07070 D61 1.16761 -0.00045 0.00000 -0.06660 -0.06598 1.10163 D62 -3.12860 -0.00089 0.00000 -0.04207 -0.04235 3.11223 D63 1.22262 -0.00039 0.00000 -0.05560 -0.05551 1.16712 D64 -0.87582 -0.00036 0.00000 -0.06839 -0.06792 -0.94374 D65 -1.62799 0.00035 0.00000 0.02339 0.02418 -1.60381 D66 0.55346 -0.00034 0.00000 0.03394 0.03472 0.58818 D67 2.59624 -0.00052 0.00000 0.02789 0.02850 2.62475 D68 -0.38247 0.00119 0.00000 0.00695 0.00723 -0.37524 D69 0.35663 0.00015 0.00000 -0.01765 -0.01841 0.33822 D70 -1.84685 -0.00116 0.00000 -0.08583 -0.08583 -1.93268 D71 0.08047 -0.00144 0.00000 -0.05460 -0.05465 0.02582 D72 2.85020 -0.00229 0.00000 -0.13017 -0.13042 2.71978 D73 1.25220 0.00123 0.00000 -0.08259 -0.08249 1.16972 D74 -3.10367 0.00096 0.00000 -0.05136 -0.05131 3.12821 D75 -0.33393 0.00011 0.00000 -0.12693 -0.12708 -0.46102 D76 -0.14783 0.00289 0.00000 0.08886 0.08897 -0.05885 D77 3.02739 0.00098 0.00000 0.08639 0.08641 3.11380 D78 -0.02344 -0.00015 0.00000 0.04458 0.04490 0.02145 D79 1.81661 0.00046 0.00000 0.06231 0.06242 1.87903 D80 -1.89474 0.00053 0.00000 0.13336 0.13354 -1.76121 D81 -1.82416 -0.00111 0.00000 -0.01765 -0.01751 -1.84167 D82 0.01589 -0.00050 0.00000 0.00008 0.00001 0.01591 D83 2.58773 -0.00044 0.00000 0.07113 0.07113 2.65886 D84 1.72265 0.00004 0.00000 0.05971 0.05948 1.78213 D85 -2.72049 0.00065 0.00000 0.07744 0.07700 -2.64349 D86 -0.14865 0.00071 0.00000 0.14849 0.14812 -0.00053 D87 0.69465 -0.00110 0.00000 -0.00274 -0.00304 0.69161 D88 2.37790 0.00043 0.00000 0.06543 0.06547 2.44337 D89 -1.21894 -0.00072 0.00000 -0.02170 -0.02111 -1.24005 D90 1.84315 0.00226 0.00000 0.05442 0.05401 1.89716 D91 -1.21524 -0.00132 0.00000 0.01364 0.01342 -1.20183 D92 -0.10769 0.00228 0.00000 0.05493 0.05494 -0.05275 D93 3.11711 -0.00130 0.00000 0.01416 0.01434 3.13145 D94 -2.72333 0.00188 0.00000 -0.00373 -0.00416 -2.72749 D95 0.50147 -0.00170 0.00000 -0.04451 -0.04476 0.45671 D96 -0.68192 0.00067 0.00000 0.01302 0.01205 -0.66987 D97 1.31607 0.00020 0.00000 -0.04656 -0.04723 1.26884 D98 -2.46018 0.00011 0.00000 0.02753 0.02749 -2.43269 D99 0.15791 -0.00321 0.00000 -0.08903 -0.08912 0.06879 D100 -3.04993 -0.00031 0.00000 -0.05626 -0.05664 -3.10656 Item Value Threshold Converged? Maximum Force 0.014543 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.165504 0.001800 NO RMS Displacement 0.035642 0.001200 NO Predicted change in Energy=-2.192813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396528 0.811722 0.494262 2 6 0 -1.269473 1.387949 -0.295320 3 6 0 -0.808581 0.726017 -1.436607 4 6 0 -0.835787 -0.680489 -1.439926 5 6 0 -1.323293 -1.329573 -0.303764 6 6 0 -2.418796 -0.711758 0.503339 7 1 0 -1.097856 2.470791 -0.177938 8 1 0 -2.379121 1.194536 1.549981 9 1 0 -3.355588 1.184428 0.034646 10 1 0 -0.335466 -1.246503 -2.242502 11 1 0 -1.205597 -2.421781 -0.204448 12 1 0 -3.401592 -1.060554 0.076066 13 1 0 -2.371664 -1.088726 1.559091 14 1 0 -0.279868 1.275520 -2.232308 15 6 0 1.489903 1.091606 0.238964 16 6 0 0.284605 0.701685 1.028795 17 6 0 0.245954 -0.711102 1.045462 18 6 0 1.437127 -1.189534 0.286681 19 8 0 2.131786 -0.075031 -0.231394 20 1 0 -0.123858 1.373143 1.788912 21 1 0 -0.201104 -1.330836 1.827668 22 8 0 1.891570 -2.289573 0.002540 23 8 0 1.990735 2.156568 -0.097580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491888 0.000000 3 C 2.501435 1.397538 0.000000 4 C 2.898912 2.403465 1.406773 0.000000 5 C 2.524643 2.718068 2.402855 1.396366 0.000000 6 C 1.523670 2.523404 2.902306 2.506627 1.494402 7 H 2.211540 1.102623 2.170752 3.404682 3.809123 8 H 1.123118 2.161912 3.406732 3.851902 3.304886 9 H 1.126922 2.121833 2.976907 3.464344 3.250376 10 H 3.996766 3.406497 2.182690 1.102189 2.177478 11 H 3.515971 3.811349 3.403597 2.166856 1.103012 12 H 2.165747 3.267878 3.493383 3.004337 2.129781 13 H 2.178573 3.284445 3.835456 3.394065 2.151119 14 H 3.482748 2.178045 1.102103 2.182404 3.405074 15 C 3.904850 2.826204 2.867790 3.371621 3.751098 16 C 2.736112 2.153926 2.697009 3.043069 2.913256 17 C 3.099278 2.915515 3.055818 2.710767 2.159966 18 C 4.329553 3.782569 3.417932 2.899386 2.826333 19 O 4.671031 3.703101 3.277190 3.260923 3.676505 20 H 2.675134 2.378377 3.360296 3.892255 3.622515 21 H 3.344908 3.611132 3.905786 3.391599 2.408799 22 O 5.314847 4.858506 4.296014 3.479703 3.369090 23 O 4.626765 3.355418 3.416963 4.223744 4.814403 6 7 8 9 10 6 C 0.000000 7 H 3.512498 0.000000 8 H 2.175084 2.501234 0.000000 9 H 2.166281 2.607158 1.802729 0.000000 10 H 3.487960 4.319946 4.951578 4.496217 0.000000 11 H 2.212916 4.893830 4.187235 4.205279 2.508401 12 H 1.126991 4.223993 2.881546 2.245836 3.848567 13 H 1.122024 4.160531 2.283293 2.908482 4.315449 14 H 4.001006 2.513605 4.326561 3.821967 2.522657 15 C 4.312765 2.961832 4.086405 4.850684 3.867350 16 C 3.095529 2.548949 2.758618 3.804258 3.857630 17 C 2.719336 3.664284 3.282836 4.193553 3.381629 18 C 3.891447 4.476605 4.673700 5.354375 3.089029 19 O 4.653284 4.112742 5.013320 5.636336 3.391790 20 H 3.356524 2.453977 2.274907 3.682002 4.812445 21 H 2.656174 4.390784 3.346396 4.415002 4.073260 22 O 4.617311 5.624082 5.724718 6.293042 3.329850 23 O 5.294559 3.105573 4.768186 5.435596 4.646804 11 12 13 14 15 11 H 0.000000 12 H 2.598850 0.000000 13 H 2.499363 1.805798 0.000000 14 H 4.317317 4.531114 4.933556 0.000000 15 C 4.450419 5.346499 4.626908 3.045176 0.000000 16 C 3.673913 4.195382 3.246929 3.358975 1.492855 17 C 2.568209 3.790308 2.694130 3.868712 2.334011 18 C 2.956963 4.845018 4.016974 3.920443 2.282250 19 O 4.079962 5.628860 4.951209 3.412290 1.412194 20 H 4.420984 4.427219 3.341594 4.025429 2.255177 21 H 2.515683 3.658454 2.200473 4.825215 3.354357 22 O 3.106890 5.434470 4.694683 4.734932 3.413152 23 O 5.584733 6.281498 5.683926 3.238664 1.224025 16 17 18 19 20 16 C 0.000000 17 C 1.413414 0.000000 18 C 2.335755 1.491154 0.000000 19 O 2.367159 2.364595 1.411761 0.000000 20 H 1.093378 2.243559 3.355695 3.356601 0.000000 21 H 2.237242 1.093515 2.253533 3.355467 2.705360 22 O 3.547276 2.507451 1.223658 2.239783 4.546270 23 O 2.509240 3.546031 3.413288 2.240052 2.940086 21 22 23 21 H 0.000000 22 O 2.937611 0.000000 23 O 4.546727 4.448373 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 -2.422046 -0.718101 -0.515425 2 6 0 -1.319015 -1.354041 0.262155 3 6 0 -0.836377 -0.736314 1.419128 4 6 0 -0.811203 0.669775 1.455025 5 6 0 -1.271635 1.362676 0.333540 6 6 0 -2.387554 0.804953 -0.489203 7 1 0 -1.187569 -2.439524 0.119934 8 1 0 -2.416518 -1.076785 -1.579713 9 1 0 -3.395354 -1.065326 -0.065917 10 1 0 -0.291970 1.198037 2.271209 11 1 0 -1.113130 2.451742 0.259744 12 1 0 -3.357645 1.180168 -0.055329 13 1 0 -2.324033 1.204212 -1.535861 14 1 0 -0.330291 -1.323395 2.202610 15 6 0 1.450682 -1.148487 -0.261257 16 6 0 0.262526 -0.695751 -1.043517 17 6 0 0.276542 0.717503 -1.027471 18 6 0 1.482985 1.133528 -0.256136 19 8 0 2.134493 -0.017775 0.236924 20 1 0 -0.168935 -1.333762 -1.819570 21 1 0 -0.145363 1.371390 -1.795719 22 8 0 1.977427 2.208999 0.054073 23 8 0 1.910753 -2.238874 0.051200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528960 0.8618862 0.6525556 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 468.5713687116 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008993 0.003887 -0.000115 Ang= -1.12 deg. 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) = -0.508820858605E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160390 -0.000845623 -0.000784367 2 6 0.001139121 -0.003135585 -0.001888705 3 6 -0.000546817 -0.009665878 0.003284652 4 6 -0.001294358 0.010171654 0.002524017 5 6 -0.000261905 0.002781899 -0.000838811 6 6 0.001968334 -0.000175632 -0.002744309 7 1 -0.000151613 -0.000158931 -0.000625252 8 1 0.000952325 0.000565364 -0.001062171 9 1 0.000524948 0.000520679 0.000256327 10 1 -0.000884981 0.001107808 0.001046500 11 1 0.000333651 0.000578051 0.000292520 12 1 0.001118464 -0.000642637 0.000359056 13 1 -0.000610269 -0.000240558 -0.000002863 14 1 -0.001101905 -0.000954621 0.000860453 15 6 -0.000686825 0.002513030 -0.005163788 16 6 0.002435981 -0.002445678 -0.001978925 17 6 0.002471328 0.002861880 0.000114894 18 6 -0.001713839 -0.002288101 -0.006039395 19 8 -0.001259213 0.000733190 0.006169515 20 1 0.000805856 -0.001024711 0.000511602 21 1 0.000432117 0.000213455 -0.000429503 22 8 -0.001604042 0.006526384 0.002800706 23 8 -0.002226750 -0.006995440 0.003337848 ------------------------------------------------------------------- Cartesian Forces: Max 0.010171654 RMS 0.002779349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011041200 RMS 0.001546203 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07032 -0.00060 0.00155 0.00603 0.01274 Eigenvalues --- 0.01583 0.02038 0.02155 0.02328 0.02468 Eigenvalues --- 0.02707 0.03048 0.03365 0.03414 0.03593 Eigenvalues --- 0.03655 0.03956 0.03975 0.04559 0.04949 Eigenvalues --- 0.05074 0.05356 0.05878 0.06624 0.06649 Eigenvalues --- 0.06957 0.07116 0.07530 0.08157 0.08903 Eigenvalues --- 0.09536 0.10868 0.11308 0.14049 0.15613 Eigenvalues --- 0.15693 0.16967 0.20229 0.24964 0.25044 Eigenvalues --- 0.25881 0.26289 0.29301 0.29466 0.30374 Eigenvalues --- 0.30880 0.30925 0.31345 0.33190 0.33345 Eigenvalues --- 0.33390 0.33455 0.33577 0.33643 0.34671 Eigenvalues --- 0.37081 0.42828 0.43252 0.45036 0.52690 Eigenvalues --- 0.62183 0.95551 1.04662 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D75 1 0.57158 0.50593 -0.13675 0.12588 0.12375 D72 R5 D22 D47 D84 1 0.12285 -0.12263 0.12136 0.11841 -0.11681 RFO step: Lambda0=3.227775564D-06 Lambda=-1.20861554D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.03615614 RMS(Int)= 0.00147236 Iteration 2 RMS(Cart)= 0.00153398 RMS(Int)= 0.00036639 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00036639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81926 -0.00261 0.00000 0.00129 0.00159 2.82085 R2 2.87932 -0.00180 0.00000 -0.00825 -0.00765 2.87167 R3 2.12239 -0.00052 0.00000 -0.00020 0.00021 2.12260 R4 2.12957 -0.00038 0.00000 -0.00226 -0.00226 2.12731 R5 2.64096 -0.00427 0.00000 -0.00655 -0.00667 2.63430 R6 2.08366 -0.00025 0.00000 -0.00069 -0.00069 2.08297 R7 4.07033 -0.00093 0.00000 0.01408 0.01411 4.08444 R8 2.65842 -0.01104 0.00000 0.00003 -0.00011 2.65831 R9 2.08267 -0.00163 0.00000 -0.00001 -0.00001 2.08266 R10 2.63875 -0.00342 0.00000 -0.00498 -0.00499 2.63376 R11 2.08283 -0.00173 0.00000 0.00038 0.00038 2.08322 R12 2.82401 -0.00393 0.00000 0.00035 0.00027 2.82428 R13 2.08439 -0.00051 0.00000 -0.00031 -0.00031 2.08408 R14 4.08174 -0.00126 0.00000 0.03778 0.03789 4.11963 R15 2.12970 -0.00091 0.00000 0.00096 0.00096 2.13067 R16 2.12032 0.00003 0.00000 0.00115 0.00139 2.12170 R17 4.29895 -0.00006 0.00000 -0.21733 -0.21746 4.08149 R18 4.15829 -0.00013 0.00000 0.15177 0.15185 4.31014 R19 2.82109 -0.00367 0.00000 -0.00383 -0.00380 2.81729 R20 2.66866 -0.00485 0.00000 -0.00454 -0.00434 2.66432 R21 2.31307 -0.00792 0.00000 -0.00439 -0.00439 2.30868 R22 2.67097 -0.00453 0.00000 -0.01299 -0.01364 2.65733 R23 2.06618 -0.00069 0.00000 0.00147 0.00088 2.06706 R24 2.81787 -0.00323 0.00000 -0.00292 -0.00305 2.81482 R25 2.06644 -0.00057 0.00000 -0.00198 -0.00240 2.06405 R26 2.66784 -0.00417 0.00000 -0.00397 -0.00387 2.66397 R27 2.31238 -0.00711 0.00000 -0.00464 -0.00464 2.30773 A1 1.98273 -0.00074 0.00000 0.00154 0.00031 1.98304 A2 1.93278 -0.00008 0.00000 -0.01448 -0.01427 1.91851 A3 1.87479 -0.00010 0.00000 0.00645 0.00699 1.88178 A4 1.91286 0.00063 0.00000 0.00496 0.00585 1.91871 A5 1.89724 0.00039 0.00000 0.00236 0.00238 1.89963 A6 1.85859 -0.00006 0.00000 -0.00063 -0.00109 1.85749 A7 2.09256 -0.00054 0.00000 0.00915 0.00893 2.10149 A8 2.02701 -0.00011 0.00000 -0.00136 -0.00093 2.02608 A9 1.66760 0.00064 0.00000 -0.02801 -0.02844 1.63916 A10 2.09526 0.00052 0.00000 -0.00573 -0.00590 2.08936 A11 1.68421 -0.00010 0.00000 0.01030 0.01045 1.69467 A12 1.70636 -0.00021 0.00000 0.01200 0.01225 1.71861 A13 2.05907 0.00108 0.00000 0.00505 0.00484 2.06390 A14 2.10791 -0.00029 0.00000 -0.00211 -0.00204 2.10587 A15 2.10142 -0.00075 0.00000 -0.00135 -0.00124 2.10018 A16 2.05961 0.00143 0.00000 -0.00041 -0.00052 2.05910 A17 2.10177 -0.00103 0.00000 0.00095 0.00099 2.10277 A18 2.10859 -0.00040 0.00000 0.00074 0.00078 2.10938 A19 2.09810 -0.00047 0.00000 -0.00768 -0.00764 2.09046 A20 2.09012 0.00073 0.00000 0.00749 0.00715 2.09727 A21 1.69261 -0.00034 0.00000 -0.01726 -0.01705 1.67555 A22 2.02524 -0.00030 0.00000 0.00683 0.00704 2.03228 A23 1.64772 0.00092 0.00000 0.01565 0.01497 1.66269 A24 1.72112 -0.00050 0.00000 -0.01492 -0.01458 1.70655 A25 1.98170 -0.00095 0.00000 0.00434 0.00339 1.98509 A26 1.89646 0.00059 0.00000 -0.00141 -0.00149 1.89497 A27 1.91869 0.00043 0.00000 -0.00020 0.00081 1.91951 A28 1.88238 -0.00009 0.00000 -0.00938 -0.00880 1.87358 A29 1.91611 0.00043 0.00000 0.01224 0.01191 1.92802 A30 1.86438 -0.00040 0.00000 -0.00665 -0.00697 1.85741 A31 1.71212 0.00018 0.00000 0.06951 0.07019 1.78231 A32 1.76527 -0.00052 0.00000 -0.06679 -0.06635 1.69892 A33 1.90437 0.00044 0.00000 -0.00055 -0.00123 1.90313 A34 2.35050 0.00010 0.00000 0.00047 0.00062 2.35113 A35 2.02774 -0.00049 0.00000 0.00101 0.00116 2.02890 A36 1.74575 0.00029 0.00000 0.01071 0.01108 1.75684 A37 1.88177 -0.00061 0.00000 -0.00658 -0.00685 1.87493 A38 1.53295 0.00042 0.00000 0.01417 0.01412 1.54707 A39 1.86439 0.00005 0.00000 0.00227 0.00223 1.86662 A40 2.10485 -0.00054 0.00000 0.00194 0.00211 2.10697 A41 2.20859 0.00040 0.00000 -0.01319 -0.01351 2.19508 A42 1.87413 -0.00032 0.00000 0.00776 0.00760 1.88173 A43 1.74227 0.00030 0.00000 0.01219 0.01233 1.75460 A44 1.55832 -0.00009 0.00000 -0.04125 -0.04106 1.51726 A45 1.86801 -0.00049 0.00000 0.00184 0.00164 1.86965 A46 2.19703 0.00084 0.00000 0.00578 0.00504 2.20208 A47 2.10451 -0.00028 0.00000 0.00545 0.00594 2.11046 A48 1.90340 0.00041 0.00000 0.00007 -0.00095 1.90245 A49 2.35077 0.00016 0.00000 0.00276 0.00293 2.35370 A50 2.02833 -0.00051 0.00000 -0.00147 -0.00130 2.02703 A51 1.88209 -0.00028 0.00000 0.00153 0.00080 1.88289 A52 1.82257 -0.00044 0.00000 0.01053 0.00971 1.83228 A53 1.82720 -0.00006 0.00000 0.02800 0.02729 1.85449 D1 0.58241 -0.00022 0.00000 -0.06930 -0.06954 0.51287 D2 -2.94753 -0.00046 0.00000 -0.06510 -0.06522 -3.01275 D3 -1.17648 -0.00038 0.00000 -0.06637 -0.06627 -1.24276 D4 2.74382 -0.00001 0.00000 -0.07288 -0.07265 2.67118 D5 -0.78611 -0.00025 0.00000 -0.06868 -0.06833 -0.85444 D6 0.98493 -0.00017 0.00000 -0.06995 -0.06938 0.91555 D7 -1.51644 -0.00018 0.00000 -0.07765 -0.07758 -1.59402 D8 1.23682 -0.00042 0.00000 -0.07345 -0.07327 1.16355 D9 3.00786 -0.00034 0.00000 -0.07472 -0.07432 2.93354 D10 -0.02063 0.00003 0.00000 0.07939 0.07949 0.05886 D11 -2.11513 0.00035 0.00000 0.08946 0.08949 -2.02563 D12 2.13344 0.00025 0.00000 0.09837 0.09826 2.23171 D13 -2.19284 0.00020 0.00000 0.09345 0.09349 -2.09935 D14 1.99585 0.00051 0.00000 0.10352 0.10349 2.09935 D15 -0.03876 0.00041 0.00000 0.11244 0.11226 0.07350 D16 2.06547 -0.00030 0.00000 0.09016 0.09021 2.15568 D17 -0.02903 0.00002 0.00000 0.10022 0.10021 0.07118 D18 -2.06364 -0.00009 0.00000 0.10914 0.10898 -1.95466 D19 -0.58179 -0.00001 0.00000 0.02047 0.02168 -0.56011 D20 1.61919 -0.00057 0.00000 0.01567 0.01610 1.63529 D21 -2.61475 0.00018 0.00000 0.02067 0.02135 -2.59340 D22 -0.59669 -0.00027 0.00000 0.01761 0.01797 -0.57872 D23 2.72809 -0.00048 0.00000 0.00797 0.00827 2.73636 D24 2.94848 0.00013 0.00000 0.01210 0.01223 2.96071 D25 -0.00993 -0.00008 0.00000 0.00245 0.00253 -0.00740 D26 1.15274 0.00031 0.00000 -0.00704 -0.00719 1.14556 D27 -1.80566 0.00010 0.00000 -0.01668 -0.01689 -1.82255 D28 3.02984 0.00057 0.00000 0.04055 0.03997 3.06981 D29 1.08487 0.00058 0.00000 0.03569 0.03515 1.12002 D30 -1.14667 0.00011 0.00000 0.04578 0.04568 -1.10099 D31 0.91797 0.00102 0.00000 0.03467 0.03448 0.95245 D32 -1.02699 0.00103 0.00000 0.02982 0.02965 -0.99734 D33 3.02465 0.00056 0.00000 0.03990 0.04018 3.06483 D34 -1.20459 0.00055 0.00000 0.03561 0.03529 -1.16931 D35 3.13363 0.00056 0.00000 0.03075 0.03046 -3.11910 D36 0.90209 0.00009 0.00000 0.04083 0.04099 0.94308 D37 0.00157 -0.00009 0.00000 0.01690 0.01697 0.01855 D38 -2.96756 -0.00005 0.00000 0.00858 0.00855 -2.95900 D39 2.96069 0.00017 0.00000 0.02643 0.02655 2.98724 D40 -0.00844 0.00021 0.00000 0.01810 0.01813 0.00969 D41 0.58348 0.00061 0.00000 -0.00306 -0.00341 0.58006 D42 -2.96595 0.00046 0.00000 0.01705 0.01690 -2.94904 D43 -1.14889 -0.00015 0.00000 -0.00929 -0.00907 -1.15797 D44 -2.73128 0.00051 0.00000 0.00532 0.00506 -2.72622 D45 0.00248 0.00035 0.00000 0.02543 0.02538 0.02786 D46 1.81953 -0.00026 0.00000 -0.00091 -0.00060 1.81893 D47 -0.54921 0.00026 0.00000 -0.04931 -0.04912 -0.59832 D48 1.55326 0.00034 0.00000 -0.05487 -0.05497 1.49829 D49 -2.70469 0.00004 0.00000 -0.06148 -0.06189 -2.76658 D50 2.98567 0.00018 0.00000 -0.06901 -0.06889 2.91677 D51 -1.19505 0.00026 0.00000 -0.07457 -0.07475 -1.26980 D52 0.83018 -0.00004 0.00000 -0.08118 -0.08166 0.74852 D53 1.20858 0.00032 0.00000 -0.06149 -0.06153 1.14706 D54 -2.97214 0.00040 0.00000 -0.06705 -0.06738 -3.03952 D55 -0.94690 0.00011 0.00000 -0.07366 -0.07430 -1.02120 D56 0.98961 -0.00123 0.00000 0.02747 0.02756 1.01717 D57 -0.95551 -0.00071 0.00000 0.01814 0.01824 -0.93727 D58 -3.06637 -0.00043 0.00000 0.01952 0.01912 -3.04725 D59 -1.12558 -0.00087 0.00000 0.03518 0.03545 -1.09013 D60 -3.07070 -0.00035 0.00000 0.02584 0.02614 -3.04456 D61 1.10163 -0.00007 0.00000 0.02722 0.02701 1.12864 D62 3.11223 -0.00067 0.00000 0.02735 0.02764 3.13987 D63 1.16712 -0.00016 0.00000 0.01801 0.01832 1.18544 D64 -0.94374 0.00012 0.00000 0.01940 0.01920 -0.92454 D65 -1.60381 0.00032 0.00000 0.02369 0.02312 -1.58068 D66 0.58818 -0.00028 0.00000 0.03768 0.03657 0.62475 D67 2.62475 -0.00039 0.00000 0.02925 0.02841 2.65315 D68 -0.37524 0.00051 0.00000 -0.00365 -0.00410 -0.37934 D69 0.33822 0.00016 0.00000 -0.00761 -0.00701 0.33121 D70 -1.93268 -0.00025 0.00000 -0.01775 -0.01760 -1.95028 D71 0.02582 -0.00078 0.00000 -0.01994 -0.01991 0.00591 D72 2.71978 -0.00081 0.00000 -0.04136 -0.04153 2.67825 D73 1.16972 0.00129 0.00000 0.01369 0.01383 1.18355 D74 3.12821 0.00076 0.00000 0.01150 0.01152 3.13973 D75 -0.46102 0.00073 0.00000 -0.00992 -0.01010 -0.47111 D76 -0.05885 0.00156 0.00000 0.05678 0.05676 -0.00210 D77 3.11380 0.00033 0.00000 0.03188 0.03185 -3.13753 D78 0.02145 -0.00017 0.00000 -0.03029 -0.03016 -0.00870 D79 1.87903 -0.00017 0.00000 -0.01260 -0.01236 1.86666 D80 -1.76121 -0.00019 0.00000 0.01525 0.01563 -1.74558 D81 -1.84167 -0.00027 0.00000 -0.04063 -0.04077 -1.88244 D82 0.01591 -0.00026 0.00000 -0.02295 -0.02298 -0.00707 D83 2.65886 -0.00029 0.00000 0.00491 0.00502 2.66387 D84 1.78213 0.00009 0.00000 -0.02300 -0.02330 1.75883 D85 -2.64349 0.00009 0.00000 -0.00531 -0.00551 -2.64899 D86 -0.00053 0.00007 0.00000 0.02254 0.02248 0.02195 D87 0.69161 -0.00081 0.00000 -0.00060 -0.00134 0.69026 D88 2.44337 -0.00027 0.00000 0.02043 0.02019 2.46357 D89 -1.24005 -0.00047 0.00000 -0.00013 -0.00029 -1.24033 D90 1.89716 0.00085 0.00000 0.07270 0.07262 1.96978 D91 -1.20183 -0.00103 0.00000 0.02999 0.02985 -1.17198 D92 -0.05275 0.00123 0.00000 0.05881 0.05880 0.00605 D93 3.13145 -0.00065 0.00000 0.01610 0.01603 -3.13570 D94 -2.72749 0.00086 0.00000 0.03254 0.03280 -2.69469 D95 0.45671 -0.00102 0.00000 -0.01017 -0.00997 0.44674 D96 -0.66987 0.00064 0.00000 -0.00044 -0.00041 -0.67029 D97 1.26884 0.00039 0.00000 -0.02088 -0.02103 1.24781 D98 -2.43269 0.00037 0.00000 0.00952 0.00935 -2.42334 D99 0.06879 -0.00172 0.00000 -0.07117 -0.07110 -0.00232 D100 -3.10656 -0.00022 0.00000 -0.03722 -0.03721 3.13941 Item Value Threshold Converged? Maximum Force 0.011041 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.189974 0.001800 NO RMS Displacement 0.036406 0.001200 NO Predicted change in Energy=-7.371161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374334 0.810620 0.512703 2 6 0 -1.270714 1.374480 -0.319353 3 6 0 -0.822866 0.695313 -1.451355 4 6 0 -0.848163 -0.711107 -1.437568 5 6 0 -1.341808 -1.345032 -0.298741 6 6 0 -2.440842 -0.707348 0.488117 7 1 0 -1.104747 2.460718 -0.232638 8 1 0 -2.278591 1.172639 1.571675 9 1 0 -3.345921 1.223456 0.121757 10 1 0 -0.348521 -1.287184 -2.233657 11 1 0 -1.213194 -2.432797 -0.170286 12 1 0 -3.416329 -1.016471 0.014698 13 1 0 -2.456114 -1.107714 1.536953 14 1 0 -0.310321 1.234805 -2.264290 15 6 0 1.499998 1.114886 0.265500 16 6 0 0.284051 0.706562 1.025342 17 6 0 0.258555 -0.699382 1.033340 18 6 0 1.451115 -1.163985 0.271320 19 8 0 2.176995 -0.040842 -0.174701 20 1 0 -0.138432 1.358089 1.795737 21 1 0 -0.201155 -1.331441 1.796343 22 8 0 1.908059 -2.255085 -0.032050 23 8 0 2.000787 2.185325 -0.044224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492727 0.000000 3 C 2.505568 1.394009 0.000000 4 C 2.906615 2.403877 1.406715 0.000000 5 C 2.524161 2.720519 2.400172 1.393726 0.000000 6 C 1.519623 2.520955 2.889092 2.498981 1.494545 7 H 2.211381 1.102260 2.163650 3.402670 3.813699 8 H 1.123229 2.152334 3.389053 3.827553 3.273330 9 H 1.125723 2.126939 3.019838 3.523184 3.284878 10 H 4.005895 3.405797 2.183413 1.102390 2.175744 11 H 3.512048 3.810629 3.402730 2.168749 1.102849 12 H 2.161487 3.229846 3.435923 2.966109 2.123638 13 H 2.176185 3.318484 3.853360 3.404493 2.160502 14 H 3.485940 2.173625 1.102097 2.181586 3.403367 15 C 3.894115 2.843640 2.918789 3.427615 3.800713 16 C 2.709361 2.161392 2.712825 3.059022 2.933539 17 C 3.079492 2.910214 3.047680 2.707462 2.180015 18 C 4.311774 3.768428 3.405230 2.900358 2.856250 19 O 4.681037 3.729713 3.342295 3.345993 3.754766 20 H 2.635366 2.399153 3.383980 3.903786 3.625164 21 H 3.310417 3.597518 3.878375 3.355832 2.385508 22 O 5.294733 4.833310 4.263477 3.457761 3.385403 23 O 4.619704 3.381698 3.489007 4.295025 4.868382 6 7 8 9 10 6 C 0.000000 7 H 3.513015 0.000000 8 H 2.175953 2.508506 0.000000 9 H 2.163652 2.584429 1.801121 0.000000 10 H 3.481676 4.315405 4.925083 4.564613 0.000000 11 H 2.217610 4.895114 4.143509 4.242877 2.513482 12 H 1.127501 4.182754 2.917332 2.243590 3.813113 13 H 1.122757 4.206109 2.287516 2.868604 4.323384 14 H 3.985828 2.502316 4.311911 3.861117 2.522464 15 C 4.347449 2.973904 3.998395 4.849266 3.928453 16 C 3.116536 2.566776 2.661361 3.776287 3.872498 17 C 2.753921 3.667086 3.198652 4.185754 3.374511 18 C 3.924647 4.463729 4.589274 5.360392 3.086872 19 O 4.712535 4.126862 4.937065 5.673530 3.488681 20 H 3.358123 2.502770 2.159832 3.620541 4.824688 21 H 2.667798 4.394736 3.261385 4.384209 4.032936 22 O 4.645321 5.599646 5.643515 6.303032 3.297887 23 O 5.327196 3.123409 4.685054 5.435074 4.729818 11 12 13 14 15 11 H 0.000000 12 H 2.625644 0.000000 13 H 2.493062 1.802109 0.000000 14 H 4.318720 4.461987 4.953915 0.000000 15 C 4.487468 5.364313 4.712469 3.113113 0.000000 16 C 3.677885 4.205123 3.325935 3.384375 1.490843 17 C 2.572837 3.826611 2.791019 3.865109 2.328588 18 C 2.983863 4.876436 4.107484 3.909753 2.279402 19 O 4.149078 5.680933 5.053086 3.490043 1.409897 20 H 4.403541 4.422131 3.393936 4.065533 2.255044 21 H 2.470797 3.689283 2.280828 4.804818 3.349912 22 O 3.129362 5.466759 4.777471 4.699302 3.407603 23 O 5.627843 6.292863 5.762655 3.342664 1.221703 16 17 18 19 20 16 C 0.000000 17 C 1.406197 0.000000 18 C 2.330135 1.489540 0.000000 19 O 2.362616 2.360816 1.409712 0.000000 20 H 1.093841 2.229805 3.348337 3.346765 0.000000 21 H 2.232335 1.092248 2.254713 3.347575 2.690261 22 O 3.539326 2.505221 1.221201 2.235073 4.536954 23 O 2.505572 3.538085 3.408751 2.236939 2.940413 21 22 23 21 H 0.000000 22 O 2.940225 0.000000 23 O 4.539149 4.441395 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 -2.378657 -0.791162 -0.532464 2 6 0 -1.290061 -1.362937 0.313860 3 6 0 -0.848664 -0.684544 1.448855 4 6 0 -0.860310 0.722004 1.430534 5 6 0 -1.334827 1.357052 0.284227 6 6 0 -2.430879 0.727441 -0.513222 7 1 0 -1.133542 -2.450977 0.232329 8 1 0 -2.274315 -1.157390 -1.589173 9 1 0 -3.358556 -1.193470 -0.151412 10 1 0 -0.364281 1.295767 2.230543 11 1 0 -1.194329 2.443132 0.153968 12 1 0 -3.408694 1.047352 -0.051928 13 1 0 -2.430343 1.124653 -1.563368 14 1 0 -0.350624 -1.226363 2.269225 15 6 0 1.489506 -1.131663 -0.240044 16 6 0 0.286279 -0.714117 -1.014973 17 6 0 0.274362 0.691974 -1.027507 18 6 0 1.462552 1.147541 -0.253302 19 8 0 2.172491 0.018914 0.204382 20 1 0 -0.133617 -1.363984 -1.788180 21 1 0 -0.170529 1.326007 -1.797622 22 8 0 1.926449 2.235169 0.051979 23 8 0 1.976438 -2.205866 0.078618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558523 0.8525222 0.6475998 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 468.0298319201 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.011127 0.003023 -0.011317 Ang= 1.85 deg. 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) = -0.512024354775E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001613672 0.001942058 -0.000907331 2 6 -0.001803226 -0.002122261 -0.004367087 3 6 -0.000898073 -0.005603310 0.003089859 4 6 -0.001566172 0.005680490 0.003440758 5 6 -0.001705852 0.003048690 -0.003233530 6 6 0.001791155 -0.003193097 -0.001747612 7 1 0.000266610 -0.000008378 0.000395054 8 1 -0.000488683 0.000185756 -0.000323798 9 1 0.000226261 0.000629157 -0.000293072 10 1 -0.000562216 0.001295097 0.001215218 11 1 -0.000317438 0.000792658 -0.000160945 12 1 0.000816693 -0.000894981 0.000191885 13 1 0.000840457 -0.000144931 -0.000655710 14 1 -0.000522300 -0.001043937 0.000951129 15 6 -0.000236027 0.001759349 -0.002154728 16 6 0.003452930 -0.001530886 0.001907633 17 6 0.001098751 0.000559723 0.001077587 18 6 -0.000284736 -0.000733019 -0.000979241 19 8 -0.001243609 0.000686094 0.000987071 20 1 0.000474397 0.000457549 -0.000892897 21 1 0.000206757 -0.000398530 0.000217875 22 8 -0.000430317 0.001319539 0.000906192 23 8 -0.000729033 -0.002682827 0.001335691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680490 RMS 0.001779264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007046174 RMS 0.000979898 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06817 0.00040 0.00259 0.00535 0.01223 Eigenvalues --- 0.01589 0.01988 0.02150 0.02325 0.02458 Eigenvalues --- 0.02701 0.03029 0.03338 0.03384 0.03572 Eigenvalues --- 0.03662 0.03938 0.03942 0.04527 0.04956 Eigenvalues --- 0.05046 0.05303 0.05830 0.06622 0.06660 Eigenvalues --- 0.07018 0.07138 0.07512 0.08175 0.08883 Eigenvalues --- 0.09541 0.10922 0.11345 0.14109 0.15651 Eigenvalues --- 0.15715 0.16965 0.20239 0.24985 0.25067 Eigenvalues --- 0.25886 0.26343 0.29300 0.29442 0.30403 Eigenvalues --- 0.30880 0.30927 0.31348 0.33093 0.33354 Eigenvalues --- 0.33417 0.33455 0.33577 0.33645 0.34661 Eigenvalues --- 0.37029 0.42845 0.43317 0.45067 0.52760 Eigenvalues --- 0.62276 0.95553 1.04671 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D22 D72 1 0.58230 0.50497 -0.13964 0.12441 0.12403 D75 R5 D1 D84 D83 1 0.12251 -0.12165 -0.12038 -0.11856 0.11822 RFO step: Lambda0=1.136491941D-04 Lambda=-8.23123897D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02225384 RMS(Int)= 0.00039334 Iteration 2 RMS(Cart)= 0.00036684 RMS(Int)= 0.00021458 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82085 -0.00270 0.00000 -0.00717 -0.00699 2.81385 R2 2.87167 0.00133 0.00000 0.01525 0.01525 2.88692 R3 2.12260 0.00003 0.00000 -0.00012 -0.00005 2.12254 R4 2.12731 0.00014 0.00000 0.00123 0.00123 2.12854 R5 2.63430 -0.00416 0.00000 -0.00406 -0.00406 2.63023 R6 2.08297 0.00006 0.00000 0.00044 0.00044 2.08341 R7 4.08444 0.00102 0.00000 0.02701 0.02685 4.11128 R8 2.65831 -0.00705 0.00000 -0.02709 -0.02701 2.63130 R9 2.08266 -0.00146 0.00000 -0.00427 -0.00427 2.07839 R10 2.63376 -0.00437 0.00000 -0.00024 -0.00017 2.63360 R11 2.08322 -0.00181 0.00000 -0.00601 -0.00601 2.07720 R12 2.82428 -0.00440 0.00000 -0.01243 -0.01290 2.81138 R13 2.08408 -0.00084 0.00000 -0.00189 -0.00189 2.08219 R14 4.11963 0.00077 0.00000 -0.07417 -0.07435 4.04528 R15 2.13067 -0.00054 0.00000 -0.00275 -0.00275 2.12792 R16 2.12170 -0.00019 0.00000 -0.00242 -0.00249 2.11921 R17 4.08149 0.00071 0.00000 0.07117 0.07131 4.15280 R18 4.31014 -0.00013 0.00000 0.00728 0.00753 4.31767 R19 2.81729 -0.00112 0.00000 -0.00593 -0.00588 2.81140 R20 2.66432 -0.00172 0.00000 -0.00047 -0.00047 2.66385 R21 2.30868 -0.00299 0.00000 -0.00237 -0.00237 2.30631 R22 2.65733 -0.00084 0.00000 0.00899 0.00893 2.66626 R23 2.06706 -0.00041 0.00000 -0.00331 -0.00323 2.06383 R24 2.81482 -0.00110 0.00000 0.00157 0.00154 2.81636 R25 2.06405 0.00002 0.00000 0.00247 0.00258 2.06663 R26 2.66397 -0.00100 0.00000 -0.00191 -0.00196 2.66201 R27 2.30773 -0.00157 0.00000 -0.00059 -0.00059 2.30714 A1 1.98304 -0.00081 0.00000 -0.00341 -0.00351 1.97953 A2 1.91851 0.00019 0.00000 -0.00042 -0.00033 1.91818 A3 1.88178 -0.00018 0.00000 -0.00295 -0.00296 1.87882 A4 1.91871 0.00053 0.00000 -0.00003 -0.00013 1.91858 A5 1.89963 0.00040 0.00000 0.00897 0.00903 1.90865 A6 1.85749 -0.00011 0.00000 -0.00201 -0.00195 1.85555 A7 2.10149 -0.00055 0.00000 -0.00249 -0.00259 2.09889 A8 2.02608 -0.00009 0.00000 0.00407 0.00412 2.03020 A9 1.63916 0.00045 0.00000 0.00403 0.00393 1.64309 A10 2.08936 0.00071 0.00000 0.00557 0.00546 2.09482 A11 1.69467 -0.00018 0.00000 -0.01113 -0.01113 1.68354 A12 1.71861 -0.00049 0.00000 -0.01135 -0.01131 1.70730 A13 2.06390 0.00093 0.00000 0.00177 0.00170 2.06560 A14 2.10587 -0.00009 0.00000 -0.00064 -0.00062 2.10525 A15 2.10018 -0.00083 0.00000 -0.00063 -0.00060 2.09958 A16 2.05910 0.00157 0.00000 0.00356 0.00356 2.06266 A17 2.10277 -0.00118 0.00000 -0.00214 -0.00217 2.10060 A18 2.10938 -0.00038 0.00000 -0.00243 -0.00242 2.10695 A19 2.09046 -0.00036 0.00000 -0.00796 -0.00815 2.08230 A20 2.09727 0.00069 0.00000 -0.00380 -0.00410 2.09317 A21 1.67555 -0.00017 0.00000 0.02463 0.02484 1.70039 A22 2.03228 -0.00036 0.00000 -0.00273 -0.00309 2.02919 A23 1.66269 0.00075 0.00000 0.01064 0.01048 1.67317 A24 1.70655 -0.00051 0.00000 0.00277 0.00286 1.70940 A25 1.98509 -0.00063 0.00000 -0.00630 -0.00618 1.97891 A26 1.89497 0.00042 0.00000 0.01266 0.01268 1.90765 A27 1.91951 0.00050 0.00000 0.00357 0.00374 1.92325 A28 1.87358 -0.00032 0.00000 -0.00397 -0.00398 1.86959 A29 1.92802 0.00013 0.00000 -0.00843 -0.00887 1.91915 A30 1.85741 -0.00009 0.00000 0.00340 0.00338 1.86079 A31 1.78231 0.00004 0.00000 -0.00866 -0.00889 1.77343 A32 1.69892 0.00045 0.00000 0.02232 0.02207 1.72099 A33 1.90313 0.00007 0.00000 -0.00081 -0.00086 1.90227 A34 2.35113 0.00011 0.00000 0.00253 0.00248 2.35361 A35 2.02890 -0.00019 0.00000 -0.00161 -0.00165 2.02725 A36 1.75684 0.00002 0.00000 -0.00884 -0.00865 1.74819 A37 1.87493 -0.00053 0.00000 -0.00608 -0.00633 1.86859 A38 1.54707 -0.00006 0.00000 -0.00992 -0.00993 1.53714 A39 1.86662 0.00005 0.00000 0.00272 0.00266 1.86927 A40 2.10697 -0.00050 0.00000 -0.00443 -0.00467 2.10230 A41 2.19508 0.00071 0.00000 0.01400 0.01403 2.20911 A42 1.88173 -0.00073 0.00000 0.00348 0.00322 1.88495 A43 1.75460 0.00032 0.00000 -0.02066 -0.02068 1.73392 A44 1.51726 0.00015 0.00000 0.05980 0.06006 1.57732 A45 1.86965 -0.00027 0.00000 -0.00497 -0.00509 1.86457 A46 2.20208 0.00093 0.00000 -0.00489 -0.00627 2.19581 A47 2.11046 -0.00054 0.00000 -0.01383 -0.01377 2.09668 A48 1.90245 0.00007 0.00000 0.00105 0.00094 1.90339 A49 2.35370 -0.00022 0.00000 -0.00410 -0.00404 2.34966 A50 2.02703 0.00015 0.00000 0.00305 0.00310 2.03014 A51 1.88289 0.00007 0.00000 0.00216 0.00202 1.88491 A52 1.83228 -0.00028 0.00000 -0.01730 -0.01743 1.81485 A53 1.85449 -0.00058 0.00000 -0.04459 -0.04503 1.80946 D1 0.51287 -0.00049 0.00000 0.00177 0.00170 0.51456 D2 -3.01275 -0.00013 0.00000 0.02285 0.02284 -2.98991 D3 -1.24276 -0.00046 0.00000 0.01281 0.01281 -1.22994 D4 2.67118 -0.00023 0.00000 -0.00107 -0.00127 2.66990 D5 -0.85444 0.00013 0.00000 0.02001 0.01987 -0.83457 D6 0.91555 -0.00020 0.00000 0.00997 0.00984 0.92540 D7 -1.59402 -0.00036 0.00000 -0.00532 -0.00540 -1.59942 D8 1.16355 0.00001 0.00000 0.01575 0.01575 1.17930 D9 2.93354 -0.00033 0.00000 0.00572 0.00572 2.93926 D10 0.05886 -0.00005 0.00000 0.00912 0.00927 0.06813 D11 -2.02563 0.00046 0.00000 0.00933 0.00946 -2.01617 D12 2.23171 0.00005 0.00000 -0.00391 -0.00407 2.22763 D13 -2.09935 -0.00013 0.00000 0.01217 0.01235 -2.08700 D14 2.09935 0.00038 0.00000 0.01238 0.01254 2.11189 D15 0.07350 -0.00003 0.00000 -0.00086 -0.00099 0.07251 D16 2.15568 -0.00052 0.00000 0.00947 0.00957 2.16525 D17 0.07118 -0.00001 0.00000 0.00969 0.00977 0.08095 D18 -1.95466 -0.00042 0.00000 -0.00356 -0.00377 -1.95843 D19 -0.56011 0.00002 0.00000 0.00505 0.00501 -0.55510 D20 1.63529 -0.00050 0.00000 0.00038 0.00020 1.63549 D21 -2.59340 0.00020 0.00000 0.00985 0.00974 -2.58366 D22 -0.57872 0.00008 0.00000 -0.00097 -0.00098 -0.57971 D23 2.73636 0.00004 0.00000 -0.00416 -0.00408 2.73228 D24 2.96071 -0.00011 0.00000 -0.02239 -0.02253 2.93818 D25 -0.00740 -0.00015 0.00000 -0.02558 -0.02563 -0.03302 D26 1.14556 0.00038 0.00000 -0.00358 -0.00369 1.14187 D27 -1.82255 0.00034 0.00000 -0.00677 -0.00679 -1.82933 D28 3.06981 0.00035 0.00000 -0.02983 -0.02990 3.03991 D29 1.12002 0.00046 0.00000 -0.02718 -0.02726 1.09276 D30 -1.10099 -0.00016 0.00000 -0.03714 -0.03727 -1.13827 D31 0.95245 0.00086 0.00000 -0.02631 -0.02625 0.92620 D32 -0.99734 0.00097 0.00000 -0.02366 -0.02361 -1.02096 D33 3.06483 0.00034 0.00000 -0.03362 -0.03363 3.03121 D34 -1.16931 0.00028 0.00000 -0.02660 -0.02665 -1.19596 D35 -3.11910 0.00039 0.00000 -0.02395 -0.02401 3.14008 D36 0.94308 -0.00024 0.00000 -0.03391 -0.03402 0.90906 D37 0.01855 -0.00004 0.00000 -0.01465 -0.01456 0.00399 D38 -2.95900 -0.00006 0.00000 -0.00757 -0.00744 -2.96645 D39 2.98724 0.00007 0.00000 -0.01147 -0.01148 2.97576 D40 0.00969 0.00005 0.00000 -0.00439 -0.00436 0.00533 D41 0.58006 0.00026 0.00000 0.02885 0.02882 0.60889 D42 -2.94904 0.00009 0.00000 -0.01432 -0.01424 -2.96328 D43 -1.15797 -0.00045 0.00000 0.00329 0.00353 -1.15444 D44 -2.72622 0.00020 0.00000 0.02178 0.02171 -2.70452 D45 0.02786 0.00004 0.00000 -0.02139 -0.02136 0.00650 D46 1.81893 -0.00050 0.00000 -0.00378 -0.00359 1.81535 D47 -0.59832 0.00055 0.00000 -0.02226 -0.02219 -0.62051 D48 1.49829 0.00046 0.00000 -0.01301 -0.01285 1.48544 D49 -2.76658 0.00025 0.00000 -0.01564 -0.01567 -2.78225 D50 2.91677 0.00048 0.00000 0.01952 0.01950 2.93628 D51 -1.26980 0.00040 0.00000 0.02878 0.02884 -1.24096 D52 0.74852 0.00018 0.00000 0.02615 0.02602 0.77453 D53 1.14706 0.00073 0.00000 0.01132 0.01137 1.15843 D54 -3.03952 0.00064 0.00000 0.02057 0.02071 -3.01881 D55 -1.02120 0.00043 0.00000 0.01795 0.01789 -1.00331 D56 1.01717 -0.00121 0.00000 -0.03461 -0.03481 0.98236 D57 -0.93727 -0.00080 0.00000 -0.02158 -0.02162 -0.95889 D58 -3.04725 -0.00029 0.00000 -0.01752 -0.01741 -3.06466 D59 -1.09013 -0.00094 0.00000 -0.03256 -0.03305 -1.12318 D60 -3.04456 -0.00053 0.00000 -0.01953 -0.01986 -3.06442 D61 1.12864 -0.00002 0.00000 -0.01547 -0.01566 1.11299 D62 3.13987 -0.00064 0.00000 -0.03240 -0.03257 3.10730 D63 1.18544 -0.00023 0.00000 -0.01937 -0.01939 1.16605 D64 -0.92454 0.00028 0.00000 -0.01532 -0.01518 -0.93972 D65 -1.58068 0.00031 0.00000 0.00815 0.00876 -1.57193 D66 0.62475 -0.00004 0.00000 -0.00350 -0.00288 0.62186 D67 2.65315 -0.00040 0.00000 -0.01061 -0.01023 2.64292 D68 -0.37934 -0.00024 0.00000 -0.03158 -0.03149 -0.41083 D69 0.33121 -0.00004 0.00000 -0.04800 -0.04744 0.28377 D70 -1.95028 0.00023 0.00000 0.00708 0.00727 -1.94301 D71 0.00591 -0.00033 0.00000 -0.00227 -0.00230 0.00361 D72 2.67825 0.00040 0.00000 0.02533 0.02533 2.70358 D73 1.18355 0.00058 0.00000 0.02691 0.02706 1.21061 D74 3.13973 0.00002 0.00000 0.01756 0.01750 -3.12595 D75 -0.47111 0.00075 0.00000 0.04515 0.04513 -0.42599 D76 -0.00210 0.00042 0.00000 -0.01644 -0.01642 -0.01852 D77 -3.13753 0.00014 0.00000 -0.03217 -0.03207 3.11358 D78 -0.00870 0.00001 0.00000 0.03171 0.03190 0.02320 D79 1.86666 -0.00006 0.00000 0.00762 0.00768 1.87434 D80 -1.74558 -0.00002 0.00000 -0.04765 -0.04736 -1.79294 D81 -1.88244 0.00019 0.00000 0.04306 0.04316 -1.83928 D82 -0.00707 0.00012 0.00000 0.01897 0.01894 0.01187 D83 2.66387 0.00016 0.00000 -0.03630 -0.03610 2.62777 D84 1.75883 -0.00016 0.00000 0.02029 0.02011 1.77894 D85 -2.64899 -0.00023 0.00000 -0.00380 -0.00411 -2.65310 D86 0.02195 -0.00019 0.00000 -0.05906 -0.05915 -0.03720 D87 0.69026 -0.00053 0.00000 0.01569 0.01519 0.70546 D88 2.46357 -0.00059 0.00000 -0.00103 -0.00121 2.46235 D89 -1.24033 0.00001 0.00000 0.02743 0.02746 -1.21288 D90 1.96978 -0.00063 0.00000 -0.03613 -0.03615 1.93363 D91 -1.17198 -0.00070 0.00000 -0.03906 -0.03911 -1.21109 D92 0.00605 0.00013 0.00000 -0.02983 -0.02975 -0.02369 D93 -3.13570 0.00007 0.00000 -0.03276 -0.03271 3.11477 D94 -2.69469 -0.00038 0.00000 0.01920 0.01928 -2.67540 D95 0.44674 -0.00045 0.00000 0.01627 0.01632 0.46306 D96 -0.67029 0.00104 0.00000 0.02980 0.02894 -0.64134 D97 1.24781 0.00043 0.00000 0.07849 0.07767 1.32548 D98 -2.42334 0.00062 0.00000 0.01886 0.01845 -2.40489 D99 -0.00232 -0.00034 0.00000 0.02825 0.02827 0.02596 D100 3.13941 -0.00029 0.00000 0.03056 0.03063 -3.11315 Item Value Threshold Converged? Maximum Force 0.007046 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.084060 0.001800 NO RMS Displacement 0.022267 0.001200 NO Predicted change in Energy=-3.862179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383261 0.809886 0.508631 2 6 0 -1.284095 1.384517 -0.315284 3 6 0 -0.827270 0.709968 -1.443809 4 6 0 -0.838553 -0.682357 -1.431646 5 6 0 -1.311922 -1.326764 -0.290203 6 6 0 -2.429156 -0.716847 0.479924 7 1 0 -1.112409 2.468796 -0.213515 8 1 0 -2.295057 1.170343 1.568760 9 1 0 -3.355544 1.220109 0.114800 10 1 0 -0.337585 -1.248924 -2.229325 11 1 0 -1.179684 -2.414927 -0.178465 12 1 0 -3.388223 -1.051288 -0.006202 13 1 0 -2.440543 -1.123517 1.524964 14 1 0 -0.321001 1.253669 -2.254810 15 6 0 1.490230 1.095807 0.240293 16 6 0 0.288636 0.708441 1.027350 17 6 0 0.240644 -0.701562 1.044389 18 6 0 1.425704 -1.182976 0.279518 19 8 0 2.141886 -0.071582 -0.206533 20 1 0 -0.118384 1.382601 1.784052 21 1 0 -0.186018 -1.317714 1.840825 22 8 0 1.880424 -2.282215 0.004798 23 8 0 2.008690 2.155042 -0.073892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489027 0.000000 3 C 2.498622 1.391860 0.000000 4 C 2.894406 2.390970 1.392424 0.000000 5 C 2.520154 2.711539 2.390391 1.393639 0.000000 6 C 1.527693 2.521755 2.881421 2.487027 1.487718 7 H 2.211004 1.102494 2.165272 3.389484 3.801573 8 H 1.123202 2.148845 3.382590 3.815276 3.264634 9 H 1.126374 2.122004 3.013581 3.513703 3.290437 10 H 3.989974 3.390346 2.166584 1.099209 2.171540 11 H 3.510003 3.803341 3.389729 2.165325 1.101850 12 H 2.176918 3.233579 3.424502 2.944285 2.113662 13 H 2.185009 3.318753 3.844207 3.391538 2.147074 14 H 3.476559 2.169431 1.099837 2.166485 3.391200 15 C 3.893288 2.844099 2.890654 3.373497 3.741969 16 C 2.723673 2.175598 2.711435 3.041634 2.905132 17 C 3.075125 2.919806 3.053521 2.701071 2.140671 18 C 4.304906 3.780056 3.410130 2.881937 2.799974 19 O 4.665341 3.724164 3.310221 3.279782 3.675768 20 H 2.661648 2.401269 3.372542 3.888882 3.614930 21 H 3.336061 3.627207 3.912994 3.396844 2.410192 22 O 5.290931 4.854025 4.287567 3.466375 3.345293 23 O 4.630120 3.390341 3.465196 4.242773 4.816246 6 7 8 9 10 6 C 0.000000 7 H 3.516105 0.000000 8 H 2.182895 2.502227 0.000000 9 H 2.177914 2.588177 1.800308 0.000000 10 H 3.463784 4.299451 4.910193 4.549628 0.000000 11 H 2.208650 4.884312 4.141378 4.246630 2.504939 12 H 1.126046 4.196820 2.934478 2.274853 3.779911 13 H 1.121437 4.206062 2.298886 2.884159 4.304979 14 H 3.975678 2.503945 4.303896 3.850276 2.502778 15 C 4.324895 2.977376 4.012328 4.848992 3.864930 16 C 3.117293 2.569343 2.679916 3.791385 3.850891 17 C 2.728861 3.669365 3.195117 4.182048 3.369148 18 C 3.888108 4.474432 4.587409 5.353717 3.067219 19 O 4.667120 4.128438 4.937662 5.656275 3.409634 20 H 3.383503 2.481567 2.197569 3.645820 4.804182 21 H 2.691609 4.406378 3.272994 4.411984 4.073552 22 O 4.609620 5.619325 5.639218 6.300296 3.313391 23 O 5.314972 3.139936 4.710645 5.448367 4.662390 11 12 13 14 15 11 H 0.000000 12 H 2.601314 0.000000 13 H 2.481769 1.802161 0.000000 14 H 4.301993 4.447124 4.942688 0.000000 15 C 4.430469 5.335736 4.693267 3.087235 0.000000 16 C 3.655870 4.205255 3.324471 3.382529 1.487729 17 C 2.539355 3.794038 2.756403 3.875963 2.332074 18 C 2.918132 4.824196 4.062332 3.925689 2.280034 19 O 4.065081 5.619792 5.010320 3.466632 1.409647 20 H 4.404435 4.452041 3.426394 4.045995 2.247906 21 H 2.503754 3.706293 2.284811 4.837815 3.346131 22 O 3.068462 5.410540 4.724854 4.738626 3.408628 23 O 5.573265 6.277882 5.753344 3.316072 1.220447 16 17 18 19 20 16 C 0.000000 17 C 1.410923 0.000000 18 C 2.330158 1.490354 0.000000 19 O 2.359118 2.361441 1.408673 0.000000 20 H 1.092133 2.240477 3.351122 3.344532 0.000000 21 H 2.234355 1.093615 2.247995 3.341206 2.701758 22 O 3.538845 2.503616 1.220888 2.236051 4.537825 23 O 2.502793 3.540724 3.406925 2.234544 2.927980 21 22 23 21 H 0.000000 22 O 2.927702 0.000000 23 O 4.532429 4.439808 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 -2.397786 -0.740955 -0.539198 2 6 0 -1.322416 -1.360403 0.283642 3 6 0 -0.856962 -0.718623 1.427646 4 6 0 -0.829292 0.673472 1.439895 5 6 0 -1.274374 1.350618 0.306050 6 6 0 -2.401324 0.785736 -0.484011 7 1 0 -1.180150 -2.447141 0.164246 8 1 0 -2.310288 -1.085287 -1.604732 9 1 0 -3.384583 -1.130522 -0.160795 10 1 0 -0.319796 1.211833 2.251585 11 1 0 -1.110847 2.436420 0.214590 12 1 0 -3.354955 1.138456 -0.000115 13 1 0 -2.392109 1.210645 -1.521791 14 1 0 -0.373258 -1.290306 2.233159 15 6 0 1.463694 -1.140018 -0.243540 16 6 0 0.280390 -0.705500 -1.033682 17 6 0 0.271903 0.705378 -1.026304 18 6 0 1.463113 1.140016 -0.243192 19 8 0 2.143680 0.000702 0.229198 20 1 0 -0.138563 -1.354742 -1.805509 21 1 0 -0.130336 1.346986 -1.815314 22 8 0 1.945870 2.221135 0.054626 23 8 0 1.949601 -2.218671 0.056281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577566 0.8611177 0.6526645 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 468.8812403223 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.008308 -0.000745 0.006658 Ang= -1.22 deg. 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) = -0.513141272860E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001289290 -0.002710295 0.000758424 2 6 0.001632577 0.000876911 0.003152363 3 6 0.000620516 0.002765414 -0.001695006 4 6 0.001072940 -0.002313289 -0.001844528 5 6 0.001245774 -0.001799638 0.001396570 6 6 -0.001338474 0.003548115 0.001238851 7 1 -0.000338140 -0.000008858 -0.000231832 8 1 -0.000398510 -0.000362294 -0.000248237 9 1 0.000254159 -0.000854812 -0.000048950 10 1 0.000420804 -0.000717322 -0.000890702 11 1 0.000243692 -0.000662921 0.000040378 12 1 -0.000469049 0.000664945 0.000412299 13 1 -0.000220147 0.000661954 0.000630576 14 1 0.000279087 0.000542538 -0.000659548 15 6 0.000055552 -0.000878158 0.000204663 16 6 -0.001996544 0.000242931 -0.002096031 17 6 0.000480782 0.000584663 0.000084730 18 6 -0.000072456 -0.000087968 -0.000867079 19 8 0.000362901 -0.000389996 0.000515155 20 1 0.000301678 -0.000325463 0.000766706 21 1 -0.000871139 0.000163142 -0.000553846 22 8 -0.000047104 0.000692135 0.000137531 23 8 0.000070393 0.000368267 -0.000202487 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548115 RMS 0.001116127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155006 RMS 0.000601642 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 11 12 13 14 15 16 17 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06933 -0.00069 0.00272 0.00692 0.01241 Eigenvalues --- 0.01592 0.01995 0.02150 0.02327 0.02491 Eigenvalues --- 0.02703 0.03072 0.03350 0.03430 0.03572 Eigenvalues --- 0.03678 0.03955 0.03961 0.04516 0.04945 Eigenvalues --- 0.05066 0.05348 0.05845 0.06646 0.06648 Eigenvalues --- 0.06912 0.07247 0.07530 0.08165 0.08884 Eigenvalues --- 0.09563 0.10829 0.11315 0.14040 0.15652 Eigenvalues --- 0.15702 0.16977 0.20297 0.24984 0.25076 Eigenvalues --- 0.25978 0.26326 0.29296 0.29532 0.30527 Eigenvalues --- 0.30880 0.30947 0.31349 0.33103 0.33363 Eigenvalues --- 0.33454 0.33505 0.33579 0.33648 0.34699 Eigenvalues --- 0.37263 0.42852 0.43434 0.45003 0.52811 Eigenvalues --- 0.62347 0.95558 1.04670 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D84 1 0.55548 0.52903 -0.13473 0.13089 -0.12484 R5 D41 D47 D22 D80 1 -0.12131 -0.12052 0.11992 0.11715 0.11711 RFO step: Lambda0=4.872103122D-05 Lambda=-7.84034309D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05681793 RMS(Int)= 0.00273849 Iteration 2 RMS(Cart)= 0.00282388 RMS(Int)= 0.00095271 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00095269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81385 0.00172 0.00000 0.00073 0.00063 2.81448 R2 2.88692 -0.00289 0.00000 0.00678 0.00651 2.89343 R3 2.12254 -0.00048 0.00000 -0.00041 0.00037 2.12292 R4 2.12854 -0.00051 0.00000 0.00249 0.00249 2.13102 R5 2.63023 0.00231 0.00000 0.00313 0.00369 2.63392 R6 2.08341 -0.00008 0.00000 0.00053 0.00053 2.08394 R7 4.11128 -0.00097 0.00000 -0.05886 -0.05967 4.05162 R8 2.63130 0.00316 0.00000 -0.00101 0.00017 2.63147 R9 2.07839 0.00088 0.00000 -0.00088 -0.00088 2.07751 R10 2.63360 0.00263 0.00000 -0.00461 -0.00405 2.62954 R11 2.07720 0.00121 0.00000 -0.00040 -0.00040 2.07680 R12 2.81138 0.00314 0.00000 -0.00166 -0.00245 2.80893 R13 2.08219 0.00069 0.00000 -0.00095 -0.00095 2.08125 R14 4.04528 -0.00075 0.00000 0.05402 0.05361 4.09889 R15 2.12792 0.00002 0.00000 0.00094 0.00094 2.12886 R16 2.11921 0.00002 0.00000 0.00308 0.00338 2.12259 R17 4.15280 -0.00010 0.00000 0.07397 0.07483 4.22764 R18 4.31767 -0.00012 0.00000 -0.12837 -0.12822 4.18945 R19 2.81140 0.00003 0.00000 0.00223 0.00229 2.81369 R20 2.66385 0.00015 0.00000 -0.00224 -0.00215 2.66170 R21 2.30631 0.00040 0.00000 -0.00057 -0.00057 2.30574 R22 2.66626 -0.00075 0.00000 0.00122 0.00026 2.66652 R23 2.06383 0.00018 0.00000 0.00191 0.00152 2.06535 R24 2.81636 0.00010 0.00000 -0.00448 -0.00457 2.81179 R25 2.06663 -0.00001 0.00000 -0.00171 -0.00225 2.06439 R26 2.66201 -0.00026 0.00000 0.00207 0.00208 2.66408 R27 2.30714 -0.00067 0.00000 -0.00030 -0.00030 2.30684 A1 1.97953 0.00069 0.00000 -0.00142 -0.00380 1.97573 A2 1.91818 -0.00011 0.00000 0.00495 0.00420 1.92238 A3 1.87882 0.00012 0.00000 -0.01037 -0.00916 1.86966 A4 1.91858 -0.00045 0.00000 0.00692 0.00885 1.92743 A5 1.90865 -0.00044 0.00000 -0.00070 -0.00063 1.90803 A6 1.85555 0.00016 0.00000 0.00032 0.00025 1.85580 A7 2.09889 0.00036 0.00000 -0.01597 -0.01674 2.08215 A8 2.03020 0.00004 0.00000 0.00162 0.00139 2.03158 A9 1.64309 -0.00021 0.00000 0.01979 0.01800 1.66108 A10 2.09482 -0.00048 0.00000 -0.00416 -0.00441 2.09041 A11 1.68354 0.00009 0.00000 0.02217 0.02304 1.70658 A12 1.70730 0.00035 0.00000 0.00842 0.00900 1.71630 A13 2.06560 -0.00061 0.00000 -0.00116 -0.00186 2.06374 A14 2.10525 0.00019 0.00000 0.00047 0.00081 2.10606 A15 2.09958 0.00042 0.00000 -0.00030 0.00003 2.09961 A16 2.06266 -0.00104 0.00000 0.00404 0.00334 2.06599 A17 2.10060 0.00062 0.00000 -0.00140 -0.00105 2.09955 A18 2.10695 0.00042 0.00000 -0.00272 -0.00238 2.10457 A19 2.08230 0.00025 0.00000 0.01627 0.01573 2.09803 A20 2.09317 -0.00042 0.00000 0.00284 0.00301 2.09618 A21 1.70039 0.00005 0.00000 -0.02158 -0.02063 1.67976 A22 2.02919 0.00025 0.00000 -0.00358 -0.00385 2.02534 A23 1.67317 -0.00055 0.00000 -0.01987 -0.02161 1.65156 A24 1.70940 0.00032 0.00000 0.00457 0.00515 1.71456 A25 1.97891 0.00034 0.00000 0.00537 0.00304 1.98195 A26 1.90765 -0.00035 0.00000 0.00041 0.00087 1.90851 A27 1.92325 -0.00043 0.00000 -0.00082 0.00126 1.92451 A28 1.86959 0.00031 0.00000 0.00157 0.00264 1.87223 A29 1.91915 0.00010 0.00000 -0.00127 -0.00206 1.91709 A30 1.86079 0.00002 0.00000 -0.00588 -0.00632 1.85447 A31 1.77343 -0.00003 0.00000 -0.05083 -0.05351 1.71991 A32 1.72099 -0.00037 0.00000 0.04047 0.03843 1.75942 A33 1.90227 -0.00002 0.00000 0.00045 0.00037 1.90264 A34 2.35361 -0.00003 0.00000 -0.00191 -0.00187 2.35174 A35 2.02725 0.00005 0.00000 0.00150 0.00154 2.02879 A36 1.74819 0.00005 0.00000 -0.01819 -0.01702 1.73117 A37 1.86859 0.00028 0.00000 0.01831 0.01724 1.88583 A38 1.53714 0.00009 0.00000 0.02860 0.02824 1.56539 A39 1.86927 0.00001 0.00000 -0.00239 -0.00249 1.86678 A40 2.10230 0.00037 0.00000 0.00228 0.00288 2.10518 A41 2.20911 -0.00056 0.00000 -0.01530 -0.01604 2.19307 A42 1.88495 0.00048 0.00000 -0.01553 -0.01694 1.86800 A43 1.73392 -0.00029 0.00000 0.03993 0.04091 1.77482 A44 1.57732 -0.00013 0.00000 -0.05241 -0.05217 1.52515 A45 1.86457 0.00016 0.00000 0.00265 0.00282 1.86739 A46 2.19581 -0.00065 0.00000 0.01325 0.01144 2.20724 A47 2.09668 0.00048 0.00000 0.00295 0.00403 2.10072 A48 1.90339 -0.00003 0.00000 -0.00058 -0.00088 1.90251 A49 2.34966 0.00024 0.00000 0.00308 0.00322 2.35288 A50 2.03014 -0.00021 0.00000 -0.00248 -0.00234 2.02779 A51 1.88491 -0.00011 0.00000 0.00056 0.00038 1.88530 A52 1.81485 0.00003 0.00000 0.03869 0.03396 1.84882 A53 1.80946 0.00048 0.00000 0.00578 0.00121 1.81067 D1 0.51456 0.00039 0.00000 0.10323 0.10235 0.61691 D2 -2.98991 0.00006 0.00000 0.04809 0.04807 -2.94184 D3 -1.22994 0.00035 0.00000 0.06811 0.06790 -1.16205 D4 2.66990 0.00022 0.00000 0.11501 0.11438 2.78429 D5 -0.83457 -0.00012 0.00000 0.05987 0.06011 -0.77446 D6 0.92540 0.00018 0.00000 0.07989 0.07993 1.00533 D7 -1.59942 0.00042 0.00000 0.11225 0.11181 -1.48761 D8 1.17930 0.00009 0.00000 0.05712 0.05753 1.23683 D9 2.93926 0.00038 0.00000 0.07713 0.07736 3.01662 D10 0.06813 -0.00014 0.00000 -0.13162 -0.13147 -0.06334 D11 -2.01617 -0.00051 0.00000 -0.13736 -0.13739 -2.15356 D12 2.22763 -0.00008 0.00000 -0.12999 -0.13097 2.09666 D13 -2.08700 -0.00015 0.00000 -0.14232 -0.14096 -2.22796 D14 2.11189 -0.00053 0.00000 -0.14806 -0.14689 1.96500 D15 0.07251 -0.00010 0.00000 -0.14069 -0.14047 -0.06796 D16 2.16525 0.00017 0.00000 -0.14625 -0.14599 2.01926 D17 0.08095 -0.00021 0.00000 -0.15199 -0.15192 -0.07097 D18 -1.95843 0.00022 0.00000 -0.14463 -0.14550 -2.10393 D19 -0.55510 0.00001 0.00000 -0.08755 -0.08575 -0.64085 D20 1.63549 0.00049 0.00000 -0.08101 -0.08132 1.55417 D21 -2.58366 -0.00017 0.00000 -0.07801 -0.07722 -2.66088 D22 -0.57971 0.00000 0.00000 -0.03040 -0.02939 -0.60909 D23 2.73228 -0.00007 0.00000 -0.02382 -0.02272 2.70956 D24 2.93818 0.00022 0.00000 0.02571 0.02567 2.96384 D25 -0.03302 0.00016 0.00000 0.03229 0.03233 -0.00069 D26 1.14187 -0.00012 0.00000 0.00308 0.00186 1.14373 D27 -1.82933 -0.00019 0.00000 0.00966 0.00852 -1.82081 D28 3.03991 -0.00031 0.00000 0.05718 0.05720 3.09711 D29 1.09276 -0.00043 0.00000 0.06133 0.06155 1.15430 D30 -1.13827 0.00008 0.00000 0.06366 0.06407 -1.07420 D31 0.92620 -0.00065 0.00000 0.06656 0.06691 0.99310 D32 -1.02096 -0.00077 0.00000 0.07071 0.07126 -0.94970 D33 3.03121 -0.00026 0.00000 0.07305 0.07378 3.10498 D34 -1.19596 -0.00026 0.00000 0.06391 0.06375 -1.13221 D35 3.14008 -0.00037 0.00000 0.06806 0.06810 -3.07501 D36 0.90906 0.00014 0.00000 0.07039 0.07062 0.97967 D37 0.00399 0.00001 0.00000 -0.00707 -0.00700 -0.00302 D38 -2.96645 -0.00003 0.00000 -0.00624 -0.00622 -2.97267 D39 2.97576 0.00006 0.00000 -0.01355 -0.01356 2.96220 D40 0.00533 0.00001 0.00000 -0.01273 -0.01278 -0.00745 D41 0.60889 -0.00029 0.00000 -0.02702 -0.02801 0.58088 D42 -2.96328 -0.00003 0.00000 0.01250 0.01223 -2.95106 D43 -1.15444 0.00026 0.00000 0.00522 0.00626 -1.14817 D44 -2.70452 -0.00023 0.00000 -0.02771 -0.02865 -2.73317 D45 0.00650 0.00003 0.00000 0.01181 0.01158 0.01808 D46 1.81535 0.00032 0.00000 0.00453 0.00562 1.82097 D47 -0.62051 -0.00017 0.00000 0.10156 0.10202 -0.51849 D48 1.48544 -0.00018 0.00000 0.10645 0.10681 1.59225 D49 -2.78225 0.00007 0.00000 0.09971 0.09973 -2.68252 D50 2.93628 -0.00026 0.00000 0.06213 0.06196 2.99823 D51 -1.24096 -0.00027 0.00000 0.06702 0.06674 -1.17422 D52 0.77453 -0.00002 0.00000 0.06027 0.05966 0.83419 D53 1.15843 -0.00038 0.00000 0.06814 0.06813 1.22656 D54 -3.01881 -0.00039 0.00000 0.07303 0.07292 -2.94589 D55 -1.00331 -0.00014 0.00000 0.06629 0.06583 -0.93748 D56 0.98236 0.00071 0.00000 0.06835 0.06745 1.04981 D57 -0.95889 0.00052 0.00000 0.05369 0.05296 -0.90593 D58 -3.06466 0.00008 0.00000 0.05671 0.05593 -3.00873 D59 -1.12318 0.00056 0.00000 0.06009 0.05924 -1.06393 D60 -3.06442 0.00037 0.00000 0.04543 0.04475 -3.01967 D61 1.11299 -0.00007 0.00000 0.04846 0.04773 1.16072 D62 3.10730 0.00037 0.00000 0.06711 0.06676 -3.10912 D63 1.16605 0.00017 0.00000 0.05245 0.05227 1.21832 D64 -0.93972 -0.00026 0.00000 0.05547 0.05525 -0.88447 D65 -1.57193 -0.00037 0.00000 -0.07644 -0.07497 -1.64689 D66 0.62186 -0.00017 0.00000 -0.07106 -0.07164 0.55022 D67 2.64292 0.00027 0.00000 -0.07307 -0.07302 2.56990 D68 -0.41083 0.00022 0.00000 0.15715 0.15582 -0.25502 D69 0.28377 0.00022 0.00000 0.14336 0.14510 0.42888 D70 -1.94301 -0.00023 0.00000 0.00251 0.00320 -1.93981 D71 0.00361 0.00010 0.00000 0.01445 0.01444 0.01806 D72 2.70358 -0.00045 0.00000 -0.02082 -0.02049 2.68309 D73 1.21061 -0.00013 0.00000 -0.00256 -0.00213 1.20849 D74 -3.12595 0.00020 0.00000 0.00938 0.00912 -3.11683 D75 -0.42599 -0.00035 0.00000 -0.02589 -0.02581 -0.45180 D76 -0.01852 -0.00001 0.00000 0.00473 0.00483 -0.01369 D77 3.11358 -0.00008 0.00000 0.00871 0.00902 3.12260 D78 0.02320 0.00009 0.00000 -0.08019 -0.08006 -0.05687 D79 1.87434 0.00002 0.00000 -0.04037 -0.03977 1.83458 D80 -1.79294 0.00020 0.00000 -0.00416 -0.00252 -1.79546 D81 -1.83928 -0.00008 0.00000 -0.06632 -0.06694 -1.90622 D82 0.01187 -0.00015 0.00000 -0.02649 -0.02664 -0.01478 D83 2.62777 0.00003 0.00000 0.00972 0.01060 2.63838 D84 1.77894 0.00019 0.00000 -0.03435 -0.03624 1.74269 D85 -2.65310 0.00012 0.00000 0.00547 0.00405 -2.64905 D86 -0.03720 0.00030 0.00000 0.04168 0.04130 0.00410 D87 0.70546 0.00029 0.00000 -0.07527 -0.07775 0.62771 D88 2.46235 0.00043 0.00000 -0.07932 -0.08046 2.38189 D89 -1.21288 -0.00001 0.00000 -0.11712 -0.11725 -1.33013 D90 1.93363 0.00060 0.00000 0.03002 0.02950 1.96313 D91 -1.21109 0.00022 0.00000 0.03680 0.03619 -1.17490 D92 -0.02369 0.00015 0.00000 0.03039 0.03062 0.00692 D93 3.11477 -0.00023 0.00000 0.03717 0.03731 -3.13110 D94 -2.67540 0.00038 0.00000 -0.00708 -0.00661 -2.68201 D95 0.46306 0.00001 0.00000 -0.00030 0.00009 0.46315 D96 -0.64134 -0.00081 0.00000 -0.07550 -0.07494 -0.71629 D97 1.32548 -0.00051 0.00000 -0.13228 -0.13386 1.19163 D98 -2.40489 -0.00045 0.00000 -0.09121 -0.09203 -2.49693 D99 0.02596 -0.00009 0.00000 -0.02133 -0.02152 0.00444 D100 -3.11315 0.00021 0.00000 -0.02672 -0.02683 -3.13998 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.257341 0.001800 NO RMS Displacement 0.056746 0.001200 NO Predicted change in Energy=-5.152342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386585 0.834526 0.473527 2 6 0 -1.242752 1.372212 -0.314341 3 6 0 -0.810650 0.683467 -1.446431 4 6 0 -0.871023 -0.707683 -1.434427 5 6 0 -1.355642 -1.338695 -0.292838 6 6 0 -2.418686 -0.695473 0.523035 7 1 0 -1.052532 2.454877 -0.226249 8 1 0 -2.374546 1.260401 1.513003 9 1 0 -3.331375 1.212014 -0.012846 10 1 0 -0.396380 -1.290145 -2.236453 11 1 0 -1.250856 -2.428985 -0.177713 12 1 0 -3.409157 -1.060951 0.129977 13 1 0 -2.351494 -1.051842 1.586107 14 1 0 -0.281773 1.208731 -2.254517 15 6 0 1.477661 1.122055 0.294023 16 6 0 0.267714 0.679941 1.040684 17 6 0 0.262468 -0.730919 1.017532 18 6 0 1.456888 -1.157518 0.239503 19 8 0 2.162592 -0.012533 -0.182928 20 1 0 -0.160124 1.305760 1.827969 21 1 0 -0.168685 -1.391090 1.773626 22 8 0 1.926765 -2.233559 -0.094461 23 8 0 1.975679 2.203913 0.028841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489361 0.000000 3 C 2.488499 1.393811 0.000000 4 C 2.883682 2.391389 1.392512 0.000000 5 C 2.524489 2.713341 2.391010 1.391494 0.000000 6 C 1.531136 2.521774 2.892413 2.495410 1.486421 7 H 2.212447 1.102772 2.164542 3.390343 3.806244 8 H 1.123399 2.152358 3.396597 3.849842 3.324835 9 H 1.127690 2.116343 2.947640 3.429207 3.238523 10 H 3.977327 3.391018 2.165849 1.098997 2.167990 11 H 3.516319 3.803661 3.389806 2.164829 1.101348 12 H 2.180943 3.288010 3.504325 3.002380 2.114909 13 H 2.190308 3.273691 3.818610 3.381400 2.145796 14 H 3.465903 2.171287 1.099371 2.166196 3.389802 15 C 3.879084 2.798809 2.908249 3.442645 3.798329 16 C 2.718614 2.144024 2.710834 3.057515 2.913495 17 C 3.124746 2.909078 3.036969 2.701378 2.169041 18 C 4.335353 3.740900 3.372437 2.902338 2.868194 19 O 4.673697 3.678472 3.304697 3.354445 3.761483 20 H 2.648340 2.401248 3.395899 3.899046 3.594472 21 H 3.400397 3.626164 3.883899 3.354389 2.383670 22 O 5.323602 4.805806 4.222594 3.457083 3.407980 23 O 4.593725 3.341826 3.500259 4.326923 4.873525 6 7 8 9 10 6 C 0.000000 7 H 3.514614 0.000000 8 H 2.192585 2.489878 0.000000 9 H 2.181438 2.604491 1.801687 0.000000 10 H 3.472482 4.300773 4.947408 4.451901 0.000000 11 H 2.204527 4.888128 4.211030 4.196738 2.503098 12 H 1.126544 4.247543 2.893416 2.278775 3.837883 13 H 1.123225 4.155601 2.313513 2.939704 4.300143 14 H 3.988381 2.502163 4.310055 3.784861 2.501568 15 C 4.305506 2.906712 4.042839 4.819657 3.966618 16 C 3.062102 2.549228 2.746189 3.787672 3.880965 17 C 2.726604 3.664084 3.341360 4.213356 3.366784 18 C 3.913304 4.423066 4.706168 5.348441 3.095570 19 O 4.685392 4.053024 5.008209 5.631351 3.521022 20 H 3.287688 2.517275 2.237169 3.667999 4.828465 21 H 2.666527 4.424042 3.458923 4.468807 4.017807 22 O 4.650802 5.556528 5.770006 6.287023 3.297751 23 O 5.287827 3.049281 4.692271 5.399113 4.792355 11 12 13 14 15 11 H 0.000000 12 H 2.573802 0.000000 13 H 2.493790 1.799735 0.000000 14 H 4.299444 4.540683 4.913688 0.000000 15 C 4.503025 5.354757 4.588872 3.098093 0.000000 16 C 3.668238 4.168869 3.186975 3.382292 1.488939 17 C 2.569472 3.791768 2.694266 3.842492 2.331024 18 C 3.020360 4.868235 4.040827 3.852559 2.280320 19 O 4.182212 5.678158 4.958490 3.428977 1.408511 20 H 4.377303 4.363567 3.227831 4.085450 2.251461 21 H 2.460903 3.648456 2.216959 4.795601 3.348967 22 O 3.184713 5.467856 4.745974 4.625239 3.407750 23 O 5.649508 6.298097 5.634665 3.361577 1.220147 16 17 18 19 20 16 C 0.000000 17 C 1.411060 0.000000 18 C 2.330726 1.487936 0.000000 19 O 2.359515 2.359587 1.409772 0.000000 20 H 1.092938 2.232365 3.347490 3.343144 0.000000 21 H 2.239825 1.092427 2.247348 3.341163 2.697411 22 O 3.539701 2.502866 1.220729 2.235262 4.536256 23 O 2.502691 3.539186 3.407747 2.234371 2.933461 21 22 23 21 H 0.000000 22 O 2.930941 0.000000 23 O 4.535043 4.439453 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 -2.390192 -0.817833 -0.475108 2 6 0 -1.261935 -1.347066 0.340456 3 6 0 -0.835706 -0.633596 1.459383 4 6 0 -0.880368 0.757335 1.410336 5 6 0 -1.344232 1.363411 0.246825 6 6 0 -2.404586 0.710599 -0.564921 7 1 0 -1.082797 -2.433672 0.282984 8 1 0 -2.370506 -1.270937 -1.502889 9 1 0 -3.344886 -1.172141 0.009360 10 1 0 -0.408851 1.355444 2.202632 11 1 0 -1.225891 2.449103 0.104572 12 1 0 -3.395530 1.097005 -0.193680 13 1 0 -2.320723 1.038206 -1.636031 14 1 0 -0.322424 -1.143197 2.287311 15 6 0 1.468177 -1.142536 -0.240916 16 6 0 0.272252 -0.707037 -1.013602 17 6 0 0.282511 0.703918 -1.027348 18 6 0 1.472251 1.137775 -0.246170 19 8 0 2.160010 -0.003337 0.214601 20 1 0 -0.153127 -1.348608 -1.789459 21 1 0 -0.132172 1.348674 -1.805632 22 8 0 1.950113 2.217036 0.065317 23 8 0 1.950862 -2.222412 0.058484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577974 0.8574659 0.6502789 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 468.5858243471 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.014305 0.001053 -0.004468 Ang= 1.72 deg. 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) = -0.512487012927E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001824143 -0.004360965 0.000956672 2 6 0.000055999 0.001267050 0.001550864 3 6 0.001585185 0.002374066 -0.001197362 4 6 0.000916533 -0.002066310 -0.001932752 5 6 0.002467639 -0.000960536 0.001833131 6 6 -0.002803237 0.005468109 0.001750171 7 1 0.000186767 -0.000111110 0.000432655 8 1 0.000011311 -0.001597530 -0.000655735 9 1 0.000426740 -0.001293743 0.000727362 10 1 0.000400346 -0.000848103 -0.001197358 11 1 0.000350325 -0.000883137 -0.000202144 12 1 -0.000132165 0.001277437 0.000220863 13 1 -0.000272244 0.001227916 -0.000148870 14 1 0.000216351 0.000664557 -0.000936673 15 6 -0.000194725 -0.001025597 0.000111486 16 6 -0.000555439 -0.000688672 -0.000460308 17 6 -0.002077883 -0.000012443 -0.000891202 18 6 -0.000129336 0.000162279 -0.001425965 19 8 0.000255447 -0.000605149 0.000101042 20 1 0.000037031 0.000357392 0.000073097 21 1 0.000433065 0.000306115 0.000959942 22 8 0.000249952 0.000397654 0.000573249 23 8 0.000396482 0.000950718 -0.000242167 ------------------------------------------------------------------- Cartesian Forces: Max 0.005468109 RMS 0.001335987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005539914 RMS 0.000770122 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 20 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06847 0.00104 0.00285 0.00863 0.01138 Eigenvalues --- 0.01609 0.02000 0.02131 0.02299 0.02421 Eigenvalues --- 0.02702 0.03060 0.03339 0.03470 0.03598 Eigenvalues --- 0.03667 0.03935 0.03996 0.04459 0.04939 Eigenvalues --- 0.05023 0.05369 0.05793 0.06574 0.06656 Eigenvalues --- 0.06969 0.07330 0.07515 0.08044 0.08865 Eigenvalues --- 0.09492 0.10804 0.11350 0.14073 0.15635 Eigenvalues --- 0.15693 0.16974 0.20298 0.24984 0.25080 Eigenvalues --- 0.26124 0.26335 0.29255 0.29595 0.30701 Eigenvalues --- 0.30880 0.31045 0.31357 0.33221 0.33334 Eigenvalues --- 0.33384 0.33457 0.33578 0.33654 0.34711 Eigenvalues --- 0.37456 0.42858 0.43538 0.45031 0.52797 Eigenvalues --- 0.62382 0.95561 1.04811 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D41 1 0.55858 0.52390 -0.13500 0.13435 -0.12251 D80 R5 D84 D95 D75 1 0.12118 -0.12083 -0.11948 -0.11880 0.11826 RFO step: Lambda0=4.824952757D-05 Lambda=-5.49149939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02025485 RMS(Int)= 0.00031529 Iteration 2 RMS(Cart)= 0.00032234 RMS(Int)= 0.00012847 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81448 0.00209 0.00000 0.00237 0.00233 2.81682 R2 2.89343 -0.00554 0.00000 -0.01994 -0.02005 2.87338 R3 2.12292 -0.00122 0.00000 -0.00297 -0.00281 2.12010 R4 2.13102 -0.00110 0.00000 -0.00372 -0.00372 2.12731 R5 2.63392 0.00234 0.00000 -0.00072 -0.00066 2.63326 R6 2.08394 -0.00004 0.00000 -0.00079 -0.00079 2.08314 R7 4.05162 -0.00060 0.00000 0.03661 0.03640 4.08802 R8 2.63147 0.00277 0.00000 0.00856 0.00874 2.64020 R9 2.07751 0.00111 0.00000 0.00262 0.00262 2.08013 R10 2.62954 0.00279 0.00000 0.00390 0.00401 2.63355 R11 2.07680 0.00150 0.00000 0.00345 0.00345 2.08025 R12 2.80893 0.00379 0.00000 0.00923 0.00920 2.81813 R13 2.08125 0.00089 0.00000 0.00237 0.00237 2.08361 R14 4.09889 -0.00112 0.00000 -0.01541 -0.01545 4.08344 R15 2.12886 -0.00038 0.00000 -0.00151 -0.00151 2.12735 R16 2.12259 -0.00055 0.00000 -0.00179 -0.00179 2.12080 R17 4.22764 -0.00015 0.00000 -0.00933 -0.00910 4.21854 R18 4.18945 0.00035 0.00000 0.02981 0.02971 4.21916 R19 2.81369 0.00028 0.00000 0.00048 0.00049 2.81417 R20 2.66170 0.00049 0.00000 0.00164 0.00163 2.66333 R21 2.30574 0.00106 0.00000 0.00124 0.00124 2.30699 R22 2.66652 -0.00115 0.00000 -0.00421 -0.00427 2.66225 R23 2.06535 0.00006 0.00000 -0.00018 -0.00019 2.06516 R24 2.81179 0.00037 0.00000 0.00359 0.00359 2.81538 R25 2.06439 0.00026 0.00000 0.00141 0.00137 2.06576 R26 2.66408 -0.00015 0.00000 -0.00128 -0.00129 2.66279 R27 2.30684 -0.00041 0.00000 -0.00012 -0.00012 2.30673 A1 1.97573 0.00088 0.00000 0.00591 0.00573 1.98146 A2 1.92238 -0.00003 0.00000 0.00098 0.00087 1.92325 A3 1.86966 0.00033 0.00000 0.00723 0.00734 1.87700 A4 1.92743 -0.00078 0.00000 -0.00978 -0.00962 1.91781 A5 1.90803 -0.00064 0.00000 -0.00552 -0.00559 1.90244 A6 1.85580 0.00022 0.00000 0.00138 0.00139 1.85719 A7 2.08215 0.00050 0.00000 0.00930 0.00912 2.09128 A8 2.03158 0.00014 0.00000 -0.00050 -0.00062 2.03096 A9 1.66108 -0.00041 0.00000 -0.00658 -0.00675 1.65434 A10 2.09041 -0.00054 0.00000 0.00291 0.00278 2.09319 A11 1.70658 0.00005 0.00000 -0.01449 -0.01437 1.69221 A12 1.71630 0.00012 0.00000 -0.00661 -0.00654 1.70976 A13 2.06374 -0.00076 0.00000 -0.00106 -0.00117 2.06257 A14 2.10606 0.00030 0.00000 0.00157 0.00161 2.10767 A15 2.09961 0.00049 0.00000 0.00090 0.00092 2.10053 A16 2.06599 -0.00127 0.00000 -0.00324 -0.00330 2.06269 A17 2.09955 0.00070 0.00000 0.00113 0.00115 2.10071 A18 2.10457 0.00058 0.00000 0.00274 0.00276 2.10734 A19 2.09803 0.00016 0.00000 -0.00253 -0.00255 2.09548 A20 2.09618 -0.00055 0.00000 -0.00281 -0.00277 2.09342 A21 1.67976 0.00032 0.00000 0.00573 0.00582 1.68558 A22 2.02534 0.00040 0.00000 0.00245 0.00242 2.02776 A23 1.65156 -0.00053 0.00000 0.00434 0.00413 1.65568 A24 1.71456 0.00018 0.00000 -0.00251 -0.00244 1.71211 A25 1.98195 0.00056 0.00000 0.00132 0.00110 1.98305 A26 1.90851 -0.00072 0.00000 -0.00634 -0.00625 1.90226 A27 1.92451 -0.00056 0.00000 -0.00797 -0.00789 1.91662 A28 1.87223 0.00054 0.00000 0.00534 0.00539 1.87762 A29 1.91709 -0.00007 0.00000 0.00484 0.00487 1.92196 A30 1.85447 0.00026 0.00000 0.00326 0.00315 1.85762 A31 1.71991 0.00026 0.00000 0.01728 0.01686 1.73677 A32 1.75942 0.00013 0.00000 -0.00861 -0.00875 1.75066 A33 1.90264 -0.00021 0.00000 -0.00022 -0.00021 1.90243 A34 2.35174 0.00008 0.00000 0.00045 0.00045 2.35218 A35 2.02879 0.00013 0.00000 -0.00025 -0.00026 2.02853 A36 1.73117 -0.00015 0.00000 0.00610 0.00626 1.73743 A37 1.88583 0.00025 0.00000 -0.00599 -0.00611 1.87972 A38 1.56539 0.00008 0.00000 -0.01405 -0.01414 1.55124 A39 1.86678 0.00019 0.00000 0.00141 0.00136 1.86815 A40 2.10518 0.00040 0.00000 -0.00091 -0.00086 2.10432 A41 2.19307 -0.00067 0.00000 0.00732 0.00726 2.20033 A42 1.86800 0.00032 0.00000 0.00680 0.00653 1.87453 A43 1.77482 -0.00044 0.00000 -0.01757 -0.01738 1.75745 A44 1.52515 0.00042 0.00000 0.01739 0.01743 1.54258 A45 1.86739 0.00021 0.00000 -0.00058 -0.00055 1.86684 A46 2.20724 -0.00094 0.00000 -0.00495 -0.00506 2.20218 A47 2.10072 0.00056 0.00000 0.00098 0.00103 2.10175 A48 1.90251 -0.00008 0.00000 0.00038 0.00035 1.90286 A49 2.35288 0.00017 0.00000 -0.00098 -0.00102 2.35186 A50 2.02779 -0.00008 0.00000 0.00064 0.00061 2.02840 A51 1.88530 -0.00011 0.00000 -0.00082 -0.00083 1.88446 A52 1.84882 -0.00018 0.00000 -0.01055 -0.01122 1.83760 A53 1.81067 -0.00017 0.00000 0.00184 0.00148 1.81215 D1 0.61691 0.00025 0.00000 -0.03639 -0.03654 0.58037 D2 -2.94184 0.00038 0.00000 -0.00650 -0.00653 -2.94837 D3 -1.16205 0.00033 0.00000 -0.01756 -0.01759 -1.17964 D4 2.78429 -0.00014 0.00000 -0.04414 -0.04430 2.73999 D5 -0.77446 -0.00002 0.00000 -0.01424 -0.01429 -0.78875 D6 1.00533 -0.00007 0.00000 -0.02530 -0.02535 0.97998 D7 -1.48761 0.00029 0.00000 -0.03802 -0.03813 -1.52573 D8 1.23683 0.00041 0.00000 -0.00813 -0.00812 1.22871 D9 3.01662 0.00037 0.00000 -0.01919 -0.01918 2.99744 D10 -0.06334 0.00007 0.00000 0.03939 0.03940 -0.02394 D11 -2.15356 -0.00048 0.00000 0.03620 0.03622 -2.11734 D12 2.09666 -0.00005 0.00000 0.04057 0.04053 2.13720 D13 -2.22796 0.00005 0.00000 0.04125 0.04144 -2.18652 D14 1.96500 -0.00049 0.00000 0.03806 0.03826 2.00326 D15 -0.06796 -0.00006 0.00000 0.04243 0.04257 -0.02539 D16 2.01926 0.00061 0.00000 0.04852 0.04851 2.06776 D17 -0.07097 0.00007 0.00000 0.04533 0.04533 -0.02564 D18 -2.10393 0.00050 0.00000 0.04970 0.04964 -2.05429 D19 -0.64085 0.00021 0.00000 0.02923 0.02940 -0.61145 D20 1.55417 0.00076 0.00000 0.03050 0.03049 1.58466 D21 -2.66088 -0.00029 0.00000 0.01946 0.01954 -2.64134 D22 -0.60909 0.00029 0.00000 0.01827 0.01835 -0.59074 D23 2.70956 0.00006 0.00000 0.00925 0.00937 2.71893 D24 2.96384 -0.00001 0.00000 -0.01189 -0.01200 2.95185 D25 -0.00069 -0.00024 0.00000 -0.02092 -0.02098 -0.02167 D26 1.14373 -0.00004 0.00000 0.00418 0.00394 1.14767 D27 -1.82081 -0.00027 0.00000 -0.00485 -0.00504 -1.82585 D28 3.09711 -0.00047 0.00000 -0.02482 -0.02479 3.07231 D29 1.15430 -0.00069 0.00000 -0.02708 -0.02700 1.12730 D30 -1.07420 -0.00006 0.00000 -0.02779 -0.02776 -1.10196 D31 0.99310 -0.00091 0.00000 -0.03027 -0.03021 0.96289 D32 -0.94970 -0.00113 0.00000 -0.03254 -0.03242 -0.98212 D33 3.10498 -0.00050 0.00000 -0.03325 -0.03318 3.07180 D34 -1.13221 -0.00039 0.00000 -0.02792 -0.02796 -1.16016 D35 -3.07501 -0.00061 0.00000 -0.03018 -0.03017 -3.10518 D36 0.97967 0.00002 0.00000 -0.03089 -0.03092 0.94875 D37 -0.00302 -0.00008 0.00000 -0.00118 -0.00122 -0.00423 D38 -2.97267 -0.00023 0.00000 -0.00553 -0.00552 -2.97819 D39 2.96220 0.00013 0.00000 0.00789 0.00780 2.97000 D40 -0.00745 -0.00002 0.00000 0.00354 0.00349 -0.00396 D41 0.58088 -0.00030 0.00000 0.00335 0.00327 0.58415 D42 -2.95106 -0.00018 0.00000 -0.00461 -0.00460 -2.95566 D43 -1.14817 0.00010 0.00000 -0.00471 -0.00458 -1.15275 D44 -2.73317 -0.00013 0.00000 0.00754 0.00743 -2.72574 D45 0.01808 -0.00001 0.00000 -0.00041 -0.00045 0.01764 D46 1.82097 0.00027 0.00000 -0.00052 -0.00042 1.82055 D47 -0.51849 -0.00030 0.00000 -0.02556 -0.02554 -0.54403 D48 1.59225 -0.00048 0.00000 -0.02901 -0.02896 1.56328 D49 -2.68252 0.00008 0.00000 -0.01978 -0.01973 -2.70226 D50 2.99823 -0.00021 0.00000 -0.01684 -0.01688 2.98135 D51 -1.17422 -0.00039 0.00000 -0.02029 -0.02031 -1.19453 D52 0.83419 0.00017 0.00000 -0.01106 -0.01108 0.82312 D53 1.22656 -0.00021 0.00000 -0.01669 -0.01671 1.20985 D54 -2.94589 -0.00039 0.00000 -0.02014 -0.02013 -2.96602 D55 -0.93748 0.00017 0.00000 -0.01091 -0.01090 -0.94838 D56 1.04981 0.00076 0.00000 -0.02249 -0.02265 1.02716 D57 -0.90593 0.00060 0.00000 -0.01694 -0.01707 -0.92300 D58 -3.00873 -0.00003 0.00000 -0.02044 -0.02047 -3.02920 D59 -1.06393 0.00063 0.00000 -0.02160 -0.02176 -1.08569 D60 -3.01967 0.00048 0.00000 -0.01605 -0.01618 -3.03585 D61 1.16072 -0.00016 0.00000 -0.01955 -0.01957 1.14114 D62 -3.10912 0.00031 0.00000 -0.02458 -0.02466 -3.13379 D63 1.21832 0.00015 0.00000 -0.01903 -0.01909 1.19924 D64 -0.88447 -0.00048 0.00000 -0.02253 -0.02248 -0.90695 D65 -1.64689 -0.00063 0.00000 0.01548 0.01575 -1.63115 D66 0.55022 -0.00036 0.00000 0.01495 0.01501 0.56523 D67 2.56990 0.00037 0.00000 0.02539 0.02554 2.59544 D68 -0.25502 -0.00022 0.00000 -0.06089 -0.06102 -0.31604 D69 0.42888 -0.00003 0.00000 -0.03873 -0.03861 0.39027 D70 -1.93981 -0.00020 0.00000 -0.00554 -0.00545 -1.94526 D71 0.01806 0.00007 0.00000 -0.00922 -0.00921 0.00885 D72 2.68309 -0.00029 0.00000 0.00756 0.00764 2.69073 D73 1.20849 -0.00011 0.00000 -0.00142 -0.00138 1.20710 D74 -3.11683 0.00016 0.00000 -0.00510 -0.00514 -3.12197 D75 -0.45180 -0.00021 0.00000 0.01167 0.01171 -0.44008 D76 -0.01369 -0.00007 0.00000 0.00532 0.00533 -0.00835 D77 3.12260 -0.00014 0.00000 0.00206 0.00211 3.12471 D78 -0.05687 0.00025 0.00000 0.03137 0.03131 -0.02555 D79 1.83458 -0.00003 0.00000 0.01418 0.01422 1.84880 D80 -1.79546 -0.00016 0.00000 0.00517 0.00532 -1.79013 D81 -1.90622 0.00023 0.00000 0.02633 0.02619 -1.88003 D82 -0.01478 -0.00004 0.00000 0.00914 0.00910 -0.00568 D83 2.63838 -0.00017 0.00000 0.00014 0.00020 2.63857 D84 1.74269 0.00023 0.00000 0.01149 0.01114 1.75383 D85 -2.64905 -0.00005 0.00000 -0.00570 -0.00596 -2.65501 D86 0.00410 -0.00018 0.00000 -0.01470 -0.01485 -0.01075 D87 0.62771 0.00053 0.00000 0.03141 0.03092 0.65864 D88 2.38189 0.00044 0.00000 0.02998 0.02966 2.41156 D89 -1.33013 0.00033 0.00000 0.04774 0.04759 -1.28254 D90 1.96313 0.00024 0.00000 -0.00621 -0.00630 1.95683 D91 -1.17490 -0.00026 0.00000 -0.02248 -0.02258 -1.19748 D92 0.00692 0.00000 0.00000 -0.00623 -0.00617 0.00075 D93 -3.13110 -0.00050 0.00000 -0.02250 -0.02245 3.12963 D94 -2.68201 0.00061 0.00000 0.00407 0.00412 -2.67788 D95 0.46315 0.00012 0.00000 -0.01219 -0.01216 0.45100 D96 -0.71629 -0.00071 0.00000 0.01941 0.01952 -0.69677 D97 1.19163 -0.00018 0.00000 0.04028 0.04000 1.23163 D98 -2.49693 -0.00049 0.00000 0.02950 0.02932 -2.46761 D99 0.00444 0.00005 0.00000 0.00042 0.00037 0.00481 D100 -3.13998 0.00044 0.00000 0.01327 0.01325 -3.12672 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.080483 0.001800 NO RMS Displacement 0.020265 0.001200 NO Predicted change in Energy=-2.679026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389983 0.821459 0.483519 2 6 0 -1.262415 1.378416 -0.316645 3 6 0 -0.812043 0.698219 -1.446349 4 6 0 -0.854480 -0.698235 -1.436196 5 6 0 -1.340044 -1.333705 -0.294897 6 6 0 -2.422575 -0.698481 0.510438 7 1 0 -1.079070 2.460823 -0.216834 8 1 0 -2.355744 1.220980 1.531323 9 1 0 -3.347878 1.200633 0.029744 10 1 0 -0.369847 -1.275482 -2.238520 11 1 0 -1.225506 -2.424457 -0.181454 12 1 0 -3.407394 -1.051224 0.094505 13 1 0 -2.377867 -1.061219 1.571535 14 1 0 -0.290403 1.232977 -2.254796 15 6 0 1.484617 1.109975 0.273220 16 6 0 0.277635 0.687604 1.036440 17 6 0 0.255498 -0.720992 1.027285 18 6 0 1.445416 -1.169352 0.250962 19 8 0 2.159238 -0.037387 -0.190222 20 1 0 -0.143841 1.332710 1.811349 21 1 0 -0.177466 -1.364538 1.797591 22 8 0 1.912034 -2.254664 -0.056271 23 8 0 1.989629 2.184445 -0.011105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490595 0.000000 3 C 2.495891 1.393461 0.000000 4 C 2.890077 2.394219 1.397135 0.000000 5 C 2.520523 2.713319 2.394440 1.393614 0.000000 6 C 1.520527 2.518638 2.893716 2.499661 1.491290 7 H 2.212804 1.102353 2.165591 3.393660 3.804293 8 H 1.121910 2.152937 3.394528 3.839707 3.300476 9 H 1.125722 2.121497 2.976866 3.460017 3.249563 10 H 3.985926 3.396095 2.172227 1.100821 2.173095 11 H 3.512003 3.805455 3.394410 2.166076 1.102601 12 H 2.166425 3.266976 3.488642 2.997502 2.122585 13 H 2.174488 3.280438 3.828191 3.391005 2.152880 14 H 3.475047 2.173106 1.100755 2.172065 3.395705 15 C 3.891014 2.822443 2.898466 3.415128 3.777967 16 C 2.727604 2.163287 2.711411 3.052239 2.911191 17 C 3.110210 2.918514 3.045105 2.702093 2.160864 18 C 4.327551 3.761070 3.385972 2.891017 2.843195 19 O 4.678349 3.705157 3.308698 3.327412 3.733145 20 H 2.658884 2.404507 3.385509 3.895677 3.602352 21 H 3.376477 3.629174 3.896254 3.370413 2.393959 22 O 5.316132 4.831583 4.251168 3.461252 3.388380 23 O 4.613392 3.364346 3.481115 4.292981 4.852282 6 7 8 9 10 6 C 0.000000 7 H 3.509292 0.000000 8 H 2.175087 2.494626 0.000000 9 H 2.166538 2.606985 1.799857 0.000000 10 H 3.478993 4.306993 4.938403 4.488301 0.000000 11 H 2.211489 4.887602 4.183331 4.205990 2.506754 12 H 1.125743 4.225222 2.886750 2.253574 3.836664 13 H 1.122276 4.158114 2.282660 2.904137 4.312142 14 H 3.990389 2.506570 4.312827 3.816848 2.509770 15 C 4.311952 2.938951 4.042712 4.839474 3.929157 16 C 3.080428 2.560399 2.732047 3.797496 3.872764 17 C 2.727583 3.667812 3.293007 4.203814 3.371052 18 C 3.905176 4.446350 4.669243 5.351770 3.082850 19 O 4.681984 4.090036 4.993222 5.648841 3.482050 20 H 3.318242 2.502163 2.232355 3.668435 4.822363 21 H 2.672247 4.416353 3.391267 4.444873 4.041674 22 O 4.640226 5.586439 5.728393 6.293899 3.305751 23 O 5.296301 3.087980 4.710585 5.427572 4.743374 11 12 13 14 15 11 H 0.000000 12 H 2.592790 0.000000 13 H 2.501864 1.800456 0.000000 14 H 4.306970 4.522436 4.925612 0.000000 15 C 4.477019 5.351120 4.617195 3.091390 0.000000 16 C 3.664372 4.182129 3.224345 3.384130 1.489197 17 C 2.560510 3.794194 2.710456 3.858505 2.330620 18 C 2.982632 4.856768 4.046369 3.881118 2.279772 19 O 4.141820 5.665362 4.973665 3.446307 1.409372 20 H 4.388344 4.391067 3.283181 4.070008 2.251073 21 H 2.477586 3.664846 2.232682 4.814735 3.348050 22 O 3.144623 5.455943 4.741025 4.674172 3.407645 23 O 5.622107 6.293533 5.666931 3.337362 1.220805 16 17 18 19 20 16 C 0.000000 17 C 1.408800 0.000000 18 C 2.330016 1.489835 0.000000 19 O 2.360242 2.360903 1.409088 0.000000 20 H 1.092835 2.234261 3.349755 3.344791 0.000000 21 H 2.235566 1.093151 2.250312 3.342591 2.697492 22 O 3.538676 2.504068 1.220667 2.235033 4.536947 23 O 2.503759 3.539355 3.407756 2.235484 2.932318 21 22 23 21 H 0.000000 22 O 2.931747 0.000000 23 O 4.534640 4.440017 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 -2.401208 -0.778676 -0.496805 2 6 0 -1.293383 -1.351242 0.319752 3 6 0 -0.840829 -0.670372 1.448178 4 6 0 -0.854812 0.726511 1.425594 5 6 0 -1.315731 1.361598 0.273909 6 6 0 -2.402672 0.741316 -0.537113 7 1 0 -1.131035 -2.437968 0.231146 8 1 0 -2.364414 -1.188009 -1.540728 9 1 0 -3.371173 -1.134413 -0.049739 10 1 0 -0.366761 1.300884 2.227909 11 1 0 -1.177931 2.448773 0.152296 12 1 0 -3.384315 1.117530 -0.134451 13 1 0 -2.339808 1.093729 -1.600766 14 1 0 -0.338410 -1.208428 2.266550 15 6 0 1.464396 -1.143557 -0.243903 16 6 0 0.274069 -0.703616 -1.023187 17 6 0 0.280431 0.705166 -1.026359 18 6 0 1.471235 1.136204 -0.241629 19 8 0 2.157407 -0.006028 0.216632 20 1 0 -0.152498 -1.346865 -1.796853 21 1 0 -0.131516 1.350528 -1.806608 22 8 0 1.956629 2.214528 0.061090 23 8 0 1.944576 -2.225469 0.054856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577683 0.8572060 0.6505112 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 468.5546248300 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005990 -0.000783 0.002951 Ang= -0.77 deg. 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) = -0.514774512173E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297727 0.001271534 -0.000201374 2 6 0.000200200 0.000088754 0.000055608 3 6 -0.000084810 -0.000023288 0.000127172 4 6 -0.000313619 -0.000023363 0.000302737 5 6 0.000128795 0.000021616 0.000046683 6 6 0.000338739 -0.001531241 -0.000320799 7 1 -0.000103447 -0.000004390 0.000063085 8 1 0.000159568 0.000368428 0.000280668 9 1 -0.000153812 0.000423849 -0.000249296 10 1 -0.000051201 0.000064392 0.000165494 11 1 -0.000025766 0.000165296 -0.000045863 12 1 -0.000085679 -0.000377435 -0.000190736 13 1 0.000106289 -0.000445898 0.000097722 14 1 -0.000035093 -0.000050681 0.000123062 15 6 0.000147380 -0.000048905 0.000010776 16 6 0.000212138 0.000001664 -0.000342581 17 6 -0.000174930 0.000003794 -0.000254151 18 6 0.000122669 0.000062785 0.000228735 19 8 -0.000376411 0.000067152 0.000033637 20 1 -0.000002064 0.000081616 -0.000057519 21 1 0.000081498 0.000105281 0.000008242 22 8 -0.000148222 0.000307959 0.000043187 23 8 -0.000239947 -0.000528919 0.000075511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531241 RMS 0.000309093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859458 RMS 0.000198564 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 11 12 13 14 15 16 17 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06824 -0.00037 0.00270 0.00768 0.01081 Eigenvalues --- 0.01558 0.01989 0.02127 0.02324 0.02434 Eigenvalues --- 0.02699 0.03051 0.03366 0.03494 0.03584 Eigenvalues --- 0.03709 0.03914 0.03973 0.04368 0.04902 Eigenvalues --- 0.05016 0.05339 0.05783 0.06615 0.06656 Eigenvalues --- 0.06957 0.07391 0.07533 0.08083 0.08876 Eigenvalues --- 0.09539 0.10881 0.11320 0.14070 0.15661 Eigenvalues --- 0.15696 0.16968 0.20355 0.24981 0.25084 Eigenvalues --- 0.26203 0.26431 0.29306 0.29544 0.30801 Eigenvalues --- 0.30880 0.31229 0.31392 0.33218 0.33336 Eigenvalues --- 0.33389 0.33458 0.33579 0.33658 0.34732 Eigenvalues --- 0.37552 0.42858 0.43603 0.45039 0.52867 Eigenvalues --- 0.62483 0.95565 1.04789 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D41 1 0.55487 0.53046 -0.13581 0.13401 -0.12230 R5 D72 D80 D47 D84 1 -0.12091 0.11910 0.11831 0.11821 -0.11771 RFO step: Lambda0=5.768761021D-07 Lambda=-5.05799817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06238868 RMS(Int)= 0.00292329 Iteration 2 RMS(Cart)= 0.00322124 RMS(Int)= 0.00095074 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00095073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81682 -0.00032 0.00000 -0.00353 -0.00349 2.81333 R2 2.87338 0.00186 0.00000 0.02286 0.02222 2.89560 R3 2.12010 0.00035 0.00000 0.00561 0.00606 2.12616 R4 2.12731 0.00037 0.00000 0.00336 0.00336 2.13067 R5 2.63326 -0.00023 0.00000 -0.00537 -0.00467 2.62859 R6 2.08314 -0.00002 0.00000 -0.00078 -0.00078 2.08236 R7 4.08802 -0.00019 0.00000 0.02600 0.02513 4.11315 R8 2.64020 0.00005 0.00000 0.00220 0.00346 2.64366 R9 2.08013 -0.00013 0.00000 -0.00120 -0.00120 2.07893 R10 2.63355 -0.00042 0.00000 -0.00316 -0.00267 2.63088 R11 2.08025 -0.00018 0.00000 -0.00188 -0.00188 2.07837 R12 2.81813 -0.00055 0.00000 -0.00573 -0.00606 2.81207 R13 2.08361 -0.00017 0.00000 -0.00180 -0.00180 2.08181 R14 4.08344 -0.00014 0.00000 -0.01182 -0.01275 4.07069 R15 2.12735 0.00026 0.00000 0.00373 0.00373 2.13107 R16 2.12080 0.00023 0.00000 0.00169 0.00227 2.12306 R17 4.21854 -0.00005 0.00000 -0.03055 -0.03067 4.18787 R18 4.21916 -0.00009 0.00000 0.04485 0.04584 4.26500 R19 2.81417 -0.00033 0.00000 -0.00220 -0.00223 2.81195 R20 2.66333 -0.00043 0.00000 -0.00284 -0.00287 2.66046 R21 2.30699 -0.00058 0.00000 -0.00199 -0.00199 2.30500 R22 2.66225 0.00008 0.00000 -0.00201 -0.00262 2.65962 R23 2.06516 0.00005 0.00000 0.00025 -0.00002 2.06514 R24 2.81538 -0.00033 0.00000 -0.00326 -0.00322 2.81216 R25 2.06576 -0.00006 0.00000 -0.00076 -0.00084 2.06492 R26 2.66279 -0.00038 0.00000 -0.00321 -0.00320 2.65959 R27 2.30673 -0.00034 0.00000 -0.00101 -0.00101 2.30572 A1 1.98146 -0.00020 0.00000 0.00322 0.00125 1.98271 A2 1.92325 -0.00004 0.00000 -0.00996 -0.01000 1.91326 A3 1.87700 -0.00013 0.00000 -0.00461 -0.00382 1.87318 A4 1.91781 0.00015 0.00000 0.00477 0.00554 1.92335 A5 1.90244 0.00025 0.00000 0.00646 0.00710 1.90953 A6 1.85719 -0.00002 0.00000 -0.00007 -0.00023 1.85696 A7 2.09128 -0.00008 0.00000 0.01112 0.01076 2.10204 A8 2.03096 -0.00005 0.00000 -0.00480 -0.00474 2.02622 A9 1.65434 0.00011 0.00000 -0.00428 -0.00661 1.64773 A10 2.09319 0.00012 0.00000 0.00500 0.00505 2.09824 A11 1.69221 -0.00014 0.00000 -0.02245 -0.02141 1.67080 A12 1.70976 0.00005 0.00000 -0.00186 -0.00114 1.70862 A13 2.06257 0.00014 0.00000 0.00411 0.00348 2.06605 A14 2.10767 -0.00009 0.00000 -0.00263 -0.00235 2.10532 A15 2.10053 -0.00006 0.00000 -0.00126 -0.00096 2.09957 A16 2.06269 0.00024 0.00000 0.00235 0.00153 2.06422 A17 2.10071 -0.00010 0.00000 -0.00148 -0.00114 2.09956 A18 2.10734 -0.00016 0.00000 -0.00097 -0.00054 2.10680 A19 2.09548 -0.00003 0.00000 -0.01341 -0.01366 2.08182 A20 2.09342 0.00008 0.00000 0.00042 0.00069 2.09411 A21 1.68558 -0.00012 0.00000 0.01388 0.01469 1.70027 A22 2.02776 -0.00006 0.00000 0.00590 0.00596 2.03372 A23 1.65568 0.00012 0.00000 0.00973 0.00764 1.66333 A24 1.71211 0.00004 0.00000 -0.00570 -0.00501 1.70710 A25 1.98305 -0.00014 0.00000 -0.00415 -0.00588 1.97717 A26 1.90226 0.00025 0.00000 0.00759 0.00774 1.91001 A27 1.91662 0.00009 0.00000 0.00647 0.00766 1.92428 A28 1.87762 -0.00014 0.00000 -0.01194 -0.01100 1.86663 A29 1.92196 -0.00003 0.00000 0.00200 0.00128 1.92324 A30 1.85762 -0.00003 0.00000 -0.00002 0.00018 1.85780 A31 1.73677 -0.00015 0.00000 0.04123 0.03847 1.77524 A32 1.75066 -0.00011 0.00000 -0.03856 -0.04191 1.70875 A33 1.90243 0.00013 0.00000 0.00158 0.00144 1.90387 A34 2.35218 -0.00002 0.00000 0.00022 0.00029 2.35247 A35 2.02853 -0.00011 0.00000 -0.00181 -0.00174 2.02679 A36 1.73743 -0.00002 0.00000 0.03448 0.03630 1.77373 A37 1.87972 0.00010 0.00000 -0.01082 -0.01296 1.86676 A38 1.55124 -0.00008 0.00000 -0.02360 -0.02370 1.52755 A39 1.86815 -0.00012 0.00000 -0.00192 -0.00193 1.86622 A40 2.10432 -0.00002 0.00000 -0.00518 -0.00488 2.09944 A41 2.20033 0.00015 0.00000 0.00915 0.00919 2.20952 A42 1.87453 0.00006 0.00000 0.01549 0.01392 1.88845 A43 1.75745 -0.00002 0.00000 -0.03771 -0.03613 1.72132 A44 1.54258 -0.00003 0.00000 0.02261 0.02199 1.56457 A45 1.86684 -0.00010 0.00000 0.00112 0.00098 1.86782 A46 2.20218 0.00019 0.00000 -0.00428 -0.00432 2.19787 A47 2.10175 -0.00010 0.00000 0.00058 0.00113 2.10288 A48 1.90286 0.00010 0.00000 0.00019 0.00014 1.90300 A49 2.35186 -0.00004 0.00000 -0.00078 -0.00078 2.35109 A50 2.02840 -0.00006 0.00000 0.00069 0.00070 2.02910 A51 1.88446 -0.00002 0.00000 -0.00075 -0.00090 1.88356 A52 1.83760 0.00008 0.00000 -0.04161 -0.04577 1.79182 A53 1.81215 0.00005 0.00000 0.04625 0.04165 1.85380 D1 0.58037 -0.00002 0.00000 -0.09140 -0.09172 0.48865 D2 -2.94837 -0.00001 0.00000 -0.05952 -0.05908 -3.00745 D3 -1.17964 0.00009 0.00000 -0.06475 -0.06465 -1.24429 D4 2.73999 0.00000 0.00000 -0.09044 -0.09121 2.64878 D5 -0.78875 0.00001 0.00000 -0.05856 -0.05857 -0.84732 D6 0.97998 0.00012 0.00000 -0.06379 -0.06414 0.91584 D7 -1.52573 -0.00012 0.00000 -0.09834 -0.09878 -1.62451 D8 1.22871 -0.00011 0.00000 -0.06646 -0.06613 1.16258 D9 2.99744 0.00000 0.00000 -0.07169 -0.07170 2.92574 D10 -0.02394 0.00002 0.00000 0.11656 0.11651 0.09257 D11 -2.11734 0.00011 0.00000 0.12907 0.12886 -1.98848 D12 2.13720 -0.00005 0.00000 0.12112 0.11977 2.25696 D13 -2.18652 0.00010 0.00000 0.12361 0.12447 -2.06206 D14 2.00326 0.00019 0.00000 0.13613 0.13682 2.14008 D15 -0.02539 0.00003 0.00000 0.12818 0.12773 0.10234 D16 2.06776 -0.00010 0.00000 0.11732 0.11746 2.18523 D17 -0.02564 -0.00001 0.00000 0.12983 0.12981 0.10418 D18 -2.05429 -0.00017 0.00000 0.12188 0.12072 -1.93356 D19 -0.61145 -0.00003 0.00000 0.08217 0.08264 -0.52881 D20 1.58466 -0.00021 0.00000 0.08261 0.08107 1.66573 D21 -2.64134 0.00016 0.00000 0.09273 0.09230 -2.54904 D22 -0.59074 -0.00010 0.00000 0.02170 0.02261 -0.56813 D23 2.71893 -0.00003 0.00000 0.02034 0.02150 2.74042 D24 2.95185 -0.00007 0.00000 -0.00922 -0.00928 2.94257 D25 -0.02167 0.00000 0.00000 -0.01058 -0.01040 -0.03207 D26 1.14767 -0.00008 0.00000 0.00561 0.00409 1.15176 D27 -1.82585 0.00000 0.00000 0.00425 0.00298 -1.82287 D28 3.07231 -0.00004 0.00000 -0.06950 -0.06920 3.00311 D29 1.12730 0.00007 0.00000 -0.07818 -0.07776 1.04954 D30 -1.10196 -0.00008 0.00000 -0.07644 -0.07620 -1.17815 D31 0.96289 0.00004 0.00000 -0.07621 -0.07555 0.88734 D32 -0.98212 0.00015 0.00000 -0.08489 -0.08411 -1.06623 D33 3.07180 0.00000 0.00000 -0.08315 -0.08254 2.98926 D34 -1.16016 -0.00006 0.00000 -0.07558 -0.07555 -1.23572 D35 -3.10518 0.00005 0.00000 -0.08427 -0.08411 3.09390 D36 0.94875 -0.00010 0.00000 -0.08252 -0.08254 0.86621 D37 -0.00423 0.00000 0.00000 0.01227 0.01240 0.00817 D38 -2.97819 0.00009 0.00000 0.01306 0.01343 -2.96476 D39 2.97000 -0.00008 0.00000 0.01348 0.01338 2.98338 D40 -0.00396 0.00001 0.00000 0.01428 0.01441 0.01044 D41 0.58415 0.00014 0.00000 0.02148 0.02082 0.60497 D42 -2.95566 0.00009 0.00000 0.00252 0.00273 -2.95293 D43 -1.15275 0.00009 0.00000 0.00449 0.00611 -1.14664 D44 -2.72574 0.00005 0.00000 0.02063 0.01973 -2.70601 D45 0.01764 0.00000 0.00000 0.00167 0.00164 0.01927 D46 1.82055 0.00000 0.00000 0.00364 0.00502 1.82557 D47 -0.54403 -0.00003 0.00000 -0.08832 -0.08767 -0.63170 D48 1.56328 0.00010 0.00000 -0.08969 -0.08918 1.47410 D49 -2.70226 -0.00003 0.00000 -0.09532 -0.09441 -2.79667 D50 2.98135 -0.00001 0.00000 -0.06905 -0.06922 2.91212 D51 -1.19453 0.00012 0.00000 -0.07042 -0.07073 -1.26526 D52 0.82312 -0.00001 0.00000 -0.07605 -0.07596 0.74716 D53 1.20985 -0.00011 0.00000 -0.06877 -0.06870 1.14115 D54 -2.96602 0.00002 0.00000 -0.07014 -0.07021 -3.03623 D55 -0.94838 -0.00011 0.00000 -0.07577 -0.07543 -1.02381 D56 1.02716 -0.00020 0.00000 -0.08801 -0.08881 0.93834 D57 -0.92300 -0.00011 0.00000 -0.07876 -0.07930 -1.00231 D58 -3.02920 0.00000 0.00000 -0.08094 -0.08165 -3.11084 D59 -1.08569 -0.00018 0.00000 -0.07847 -0.07893 -1.16462 D60 -3.03585 -0.00009 0.00000 -0.06922 -0.06942 -3.10527 D61 1.14114 0.00003 0.00000 -0.07141 -0.07176 1.06938 D62 -3.13379 -0.00014 0.00000 -0.08553 -0.08573 3.06367 D63 1.19924 -0.00005 0.00000 -0.07628 -0.07622 1.12302 D64 -0.90695 0.00006 0.00000 -0.07847 -0.07856 -0.98552 D65 -1.63115 0.00023 0.00000 0.09451 0.09514 -1.53600 D66 0.56523 0.00009 0.00000 0.09523 0.09400 0.65922 D67 2.59544 -0.00010 0.00000 0.08214 0.08177 2.67721 D68 -0.31604 0.00001 0.00000 -0.14522 -0.14579 -0.46183 D69 0.39027 -0.00010 0.00000 -0.15783 -0.15716 0.23311 D70 -1.94526 -0.00005 0.00000 -0.02835 -0.02720 -1.97246 D71 0.00885 0.00001 0.00000 -0.02699 -0.02733 -0.01848 D72 2.69073 0.00006 0.00000 -0.02024 -0.01993 2.67080 D73 1.20710 -0.00009 0.00000 -0.02673 -0.02579 1.18131 D74 -3.12197 -0.00003 0.00000 -0.02537 -0.02592 3.13530 D75 -0.44008 0.00002 0.00000 -0.01862 -0.01852 -0.45860 D76 -0.00835 -0.00006 0.00000 0.01291 0.01336 0.00501 D77 3.12471 -0.00002 0.00000 0.01163 0.01226 3.13697 D78 -0.02555 0.00003 0.00000 0.09837 0.09857 0.07302 D79 1.84880 0.00000 0.00000 0.06277 0.06396 1.91276 D80 -1.79013 -0.00007 0.00000 0.05795 0.06011 -1.73003 D81 -1.88003 0.00006 0.00000 0.06475 0.06386 -1.81617 D82 -0.00568 0.00003 0.00000 0.02915 0.02925 0.02357 D83 2.63857 -0.00004 0.00000 0.02433 0.02540 2.66397 D84 1.75383 0.00008 0.00000 0.06266 0.06094 1.81477 D85 -2.65501 0.00004 0.00000 0.02706 0.02633 -2.62868 D86 -0.01075 -0.00003 0.00000 0.02224 0.02248 0.01173 D87 0.65864 -0.00001 0.00000 0.07495 0.07245 0.73109 D88 2.41156 -0.00008 0.00000 0.10057 0.10021 2.51176 D89 -1.28254 -0.00011 0.00000 0.10450 0.10495 -1.17759 D90 1.95683 -0.00003 0.00000 -0.02026 -0.02110 1.93573 D91 -1.19748 0.00006 0.00000 -0.00996 -0.01053 -1.20801 D92 0.00075 -0.00007 0.00000 -0.02230 -0.02216 -0.02140 D93 3.12963 0.00003 0.00000 -0.01200 -0.01159 3.11804 D94 -2.67788 -0.00010 0.00000 -0.01614 -0.01669 -2.69458 D95 0.45100 -0.00001 0.00000 -0.00583 -0.00613 0.44487 D96 -0.69677 0.00011 0.00000 0.07980 0.08226 -0.61451 D97 1.23163 0.00022 0.00000 0.11573 0.11577 1.34740 D98 -2.46761 0.00015 0.00000 0.11020 0.11111 -2.35649 D99 0.00481 0.00007 0.00000 0.00531 0.00493 0.00974 D100 -3.12672 0.00000 0.00000 -0.00284 -0.00343 -3.13015 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.249385 0.001800 NO RMS Displacement 0.062346 0.001200 NO Predicted change in Energy=-3.147568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384957 0.795754 0.524540 2 6 0 -1.302116 1.392408 -0.304819 3 6 0 -0.837221 0.732432 -1.437582 4 6 0 -0.832789 -0.666524 -1.437128 5 6 0 -1.303621 -1.327066 -0.305655 6 6 0 -2.428849 -0.734832 0.467332 7 1 0 -1.148061 2.477767 -0.192882 8 1 0 -2.279150 1.141831 1.589867 9 1 0 -3.363240 1.212884 0.150072 10 1 0 -0.322887 -1.220001 -2.239177 11 1 0 -1.150859 -2.412798 -0.198512 12 1 0 -3.382754 -1.064326 -0.035899 13 1 0 -2.453174 -1.162305 1.506020 14 1 0 -0.339110 1.288735 -2.245466 15 6 0 1.507113 1.077042 0.210927 16 6 0 0.300777 0.725882 1.008196 17 6 0 0.235416 -0.679225 1.055189 18 6 0 1.419060 -1.195281 0.315455 19 8 0 2.157440 -0.106955 -0.185654 20 1 0 -0.087066 1.421529 1.756473 21 1 0 -0.225086 -1.273508 1.848143 22 8 0 1.859471 -2.305982 0.068254 23 8 0 2.029170 2.121044 -0.143074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488749 0.000000 3 C 2.499883 1.390988 0.000000 4 C 2.897521 2.396162 1.398963 0.000000 5 C 2.522871 2.719474 2.395896 1.392203 0.000000 6 C 1.532284 2.528021 2.883546 2.485768 1.488081 7 H 2.207663 1.101938 2.166124 3.396191 3.809681 8 H 1.125116 2.146443 3.378197 3.811143 3.261919 9 H 1.127502 2.118345 3.021961 3.529102 3.301676 10 H 3.994187 3.394895 2.172346 1.099827 2.170670 11 H 3.512920 3.809694 3.395016 2.164443 1.101649 12 H 2.183939 3.230621 3.416547 2.936667 2.112958 13 H 2.191336 3.336259 3.855661 3.396111 2.151926 14 H 3.478714 2.168927 1.100121 2.172595 3.396404 15 C 3.914804 2.873538 2.886562 3.351306 3.734544 16 C 2.729830 2.176587 2.697575 3.033707 2.918029 17 C 3.053442 2.916383 3.058959 2.711617 2.154119 18 C 4.298661 3.806004 3.446740 2.902061 2.795736 19 O 4.685363 3.772376 3.352594 3.289495 3.671786 20 H 2.681335 2.392931 3.352547 3.887822 3.645155 21 H 3.270904 3.591983 3.898011 3.395694 2.409347 22 O 5.276754 4.879846 4.332626 3.493173 3.332152 23 O 4.656890 3.413875 3.438050 4.199514 4.798269 6 7 8 9 10 6 C 0.000000 7 H 3.520951 0.000000 8 H 2.191885 2.498456 0.000000 9 H 2.183424 2.573823 1.803692 0.000000 10 H 3.463474 4.306010 4.905792 4.568500 0.000000 11 H 2.211826 4.890570 4.136028 4.261656 2.504520 12 H 1.127716 4.191053 2.954350 2.284875 3.773785 13 H 1.123476 4.223709 2.312219 2.882418 4.309055 14 H 3.977576 2.506252 4.300595 3.858720 2.508796 15 C 4.340556 3.029033 4.030070 4.872627 3.824699 16 C 3.142782 2.571152 2.677196 3.794544 3.836776 17 C 2.728914 3.665828 3.150424 4.165289 3.384817 18 C 3.878335 4.509967 4.556641 5.356958 3.092109 19 O 4.674897 4.196091 4.939157 5.686175 3.407029 20 H 3.434490 2.457913 2.216127 3.654773 4.795676 21 H 2.655820 4.369180 3.181155 4.348976 4.088840 22 O 4.584480 5.656650 5.597401 6.298080 3.356528 23 O 5.329405 3.197582 4.745900 5.476201 4.592211 11 12 13 14 15 11 H 0.000000 12 H 2.612694 0.000000 13 H 2.482979 1.803117 0.000000 14 H 4.307007 4.436537 4.954847 0.000000 15 C 4.405842 5.343892 4.730308 3.080133 0.000000 16 C 3.662609 4.226509 3.375992 3.363418 1.488018 17 C 2.549274 3.798674 2.768597 3.885521 2.326901 18 C 2.889809 4.816432 4.051262 3.977413 2.276429 19 O 4.032607 5.624298 5.023274 3.524704 1.407853 20 H 4.433473 4.500403 3.512462 4.012066 2.246952 21 H 2.518697 3.682965 2.256942 4.830706 3.347548 22 O 3.024014 5.388272 4.687651 4.807187 3.404315 23 O 5.538175 6.280684 5.795800 3.274376 1.219754 16 17 18 19 20 16 C 0.000000 17 C 1.407411 0.000000 18 C 2.328371 1.488131 0.000000 19 O 2.359257 2.358254 1.407397 0.000000 20 H 1.092825 2.238071 3.345541 3.338552 0.000000 21 H 2.231502 1.092708 2.249104 3.342694 2.700126 22 O 3.536271 2.501586 1.220134 2.233600 4.531382 23 O 2.501848 3.534812 3.403012 2.232094 2.928491 21 22 23 21 H 0.000000 22 O 2.929058 0.000000 23 O 4.535372 4.435314 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 -2.404866 -0.698739 -0.577116 2 6 0 -1.352627 -1.370142 0.234293 3 6 0 -0.876698 -0.778381 1.399693 4 6 0 -0.822809 0.618149 1.462130 5 6 0 -1.258002 1.344900 0.357291 6 6 0 -2.395225 0.828365 -0.451599 7 1 0 -1.235862 -2.454251 0.075097 8 1 0 -2.300099 -1.000546 -1.655922 9 1 0 -3.401189 -1.096867 -0.230570 10 1 0 -0.302171 1.116717 2.292783 11 1 0 -1.065830 2.428166 0.300411 12 1 0 -3.342154 1.169027 0.057337 13 1 0 -2.393436 1.302312 -1.470210 14 1 0 -0.407136 -1.387615 2.186211 15 6 0 1.471293 -1.132842 -0.241508 16 6 0 0.286624 -0.703541 -1.033000 17 6 0 0.271477 0.703702 -1.017404 18 6 0 1.464735 1.143576 -0.244629 19 8 0 2.158838 0.008265 0.213692 20 1 0 -0.117633 -1.350813 -1.815228 21 1 0 -0.159316 1.348843 -1.786962 22 8 0 1.941496 2.225678 0.056168 23 8 0 1.952343 -2.209601 0.069908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584545 0.8583581 0.6508139 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 468.6530858118 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.017288 0.000250 0.003008 Ang= -2.01 deg. 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) = -0.511750077123E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001661688 -0.004721405 0.001180683 2 6 0.001012104 -0.000869489 -0.000244666 3 6 -0.000374632 -0.000822708 -0.000299337 4 6 0.000563364 0.001131096 -0.000618017 5 6 -0.000359644 -0.000099920 -0.001264840 6 6 -0.001453572 0.005686500 0.001850152 7 1 -0.000054159 0.000302591 -0.000467276 8 1 -0.000772939 -0.001525256 -0.001303814 9 1 0.000642466 -0.001643231 0.000523329 10 1 0.000416494 -0.000088910 -0.000440697 11 1 0.000039798 -0.000604319 0.000171958 12 1 0.000366043 0.001472312 0.000896299 13 1 0.000039193 0.001503221 -0.000740626 14 1 0.000342335 0.000043759 -0.000337176 15 6 -0.000052314 0.000578486 0.000365694 16 6 -0.000869826 -0.000102117 0.000854682 17 6 0.000945836 0.000636705 0.002162627 18 6 -0.000492163 -0.000741974 -0.000820326 19 8 0.001130140 -0.000199561 -0.000910461 20 1 -0.000210889 -0.000281937 0.000100224 21 1 -0.000666966 -0.000292916 -0.000172029 22 8 0.000606356 -0.001296035 -0.000040794 23 8 0.000864660 0.001935107 -0.000445590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686500 RMS 0.001233695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007128450 RMS 0.000759745 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 13 14 15 16 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06903 0.00078 0.00257 0.00804 0.01117 Eigenvalues --- 0.01563 0.01974 0.02131 0.02340 0.02451 Eigenvalues --- 0.02695 0.03021 0.03367 0.03482 0.03586 Eigenvalues --- 0.03729 0.03929 0.03938 0.04401 0.04879 Eigenvalues --- 0.05026 0.05324 0.05718 0.06630 0.06645 Eigenvalues --- 0.06907 0.07428 0.07538 0.08154 0.08860 Eigenvalues --- 0.09508 0.10832 0.11393 0.14060 0.15664 Eigenvalues --- 0.15697 0.16950 0.20371 0.24982 0.25087 Eigenvalues --- 0.26164 0.26487 0.29263 0.29579 0.30806 Eigenvalues --- 0.30881 0.31272 0.31416 0.33066 0.33367 Eigenvalues --- 0.33457 0.33507 0.33580 0.33660 0.34743 Eigenvalues --- 0.37630 0.42855 0.43659 0.45058 0.52881 Eigenvalues --- 0.62480 0.95566 1.04797 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D84 1 0.55365 0.53102 -0.13769 0.13225 -0.12177 R5 D41 D72 D80 D47 1 -0.12064 -0.12062 0.11722 0.11656 0.11651 RFO step: Lambda0=1.208971391D-05 Lambda=-5.64462234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02832119 RMS(Int)= 0.00055521 Iteration 2 RMS(Cart)= 0.00061260 RMS(Int)= 0.00018684 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81333 0.00160 0.00000 0.00468 0.00475 2.81808 R2 2.89560 -0.00713 0.00000 -0.01984 -0.02000 2.87559 R3 2.12616 -0.00157 0.00000 -0.00505 -0.00497 2.12119 R4 2.13067 -0.00134 0.00000 -0.00307 -0.00307 2.12760 R5 2.62859 0.00041 0.00000 0.00350 0.00367 2.63226 R6 2.08236 0.00024 0.00000 0.00110 0.00110 2.08346 R7 4.11315 0.00033 0.00000 -0.02485 -0.02505 4.08811 R8 2.64366 -0.00123 0.00000 -0.00363 -0.00338 2.64028 R9 2.07893 0.00042 0.00000 0.00097 0.00097 2.07989 R10 2.63088 0.00098 0.00000 0.00210 0.00217 2.63305 R11 2.07837 0.00056 0.00000 0.00147 0.00147 2.07985 R12 2.81207 0.00199 0.00000 0.00526 0.00517 2.81724 R13 2.08181 0.00062 0.00000 0.00159 0.00159 2.08341 R14 4.07069 0.00072 0.00000 0.01207 0.01188 4.08258 R15 2.13107 -0.00114 0.00000 -0.00300 -0.00300 2.12808 R16 2.12306 -0.00117 0.00000 -0.00293 -0.00279 2.12027 R17 4.18787 0.00043 0.00000 0.00980 0.00971 4.19758 R18 4.26500 0.00011 0.00000 -0.01821 -0.01796 4.24704 R19 2.81195 0.00148 0.00000 0.00302 0.00300 2.81494 R20 2.66046 0.00175 0.00000 0.00248 0.00247 2.66293 R21 2.30500 0.00216 0.00000 0.00167 0.00167 2.30667 R22 2.65962 -0.00047 0.00000 0.00228 0.00217 2.66179 R23 2.06514 -0.00019 0.00000 0.00020 0.00015 2.06529 R24 2.81216 0.00150 0.00000 0.00246 0.00248 2.81464 R25 2.06492 0.00017 0.00000 0.00047 0.00046 2.06538 R26 2.65959 0.00169 0.00000 0.00338 0.00340 2.66299 R27 2.30572 0.00141 0.00000 0.00095 0.00095 2.30667 A1 1.98271 0.00057 0.00000 0.00037 -0.00003 1.98269 A2 1.91326 0.00010 0.00000 0.00818 0.00829 1.92155 A3 1.87318 0.00053 0.00000 0.00405 0.00416 1.87734 A4 1.92335 -0.00039 0.00000 -0.00581 -0.00576 1.91759 A5 1.90953 -0.00100 0.00000 -0.00664 -0.00646 1.90307 A6 1.85696 0.00017 0.00000 -0.00001 -0.00009 1.85686 A7 2.10204 0.00015 0.00000 -0.00469 -0.00483 2.09721 A8 2.02622 0.00010 0.00000 0.00072 0.00068 2.02690 A9 1.64773 -0.00028 0.00000 0.00511 0.00467 1.65240 A10 2.09824 -0.00030 0.00000 -0.00450 -0.00459 2.09365 A11 1.67080 0.00055 0.00000 0.01357 0.01377 1.68457 A12 1.70862 -0.00013 0.00000 0.00478 0.00493 1.71355 A13 2.06605 -0.00038 0.00000 -0.00250 -0.00258 2.06347 A14 2.10532 0.00036 0.00000 0.00218 0.00221 2.10753 A15 2.09957 0.00004 0.00000 -0.00013 -0.00009 2.09948 A16 2.06422 -0.00064 0.00000 -0.00170 -0.00188 2.06234 A17 2.09956 0.00016 0.00000 -0.00006 0.00001 2.09957 A18 2.10680 0.00052 0.00000 0.00170 0.00180 2.10860 A19 2.08182 0.00011 0.00000 0.00734 0.00727 2.08909 A20 2.09411 -0.00017 0.00000 -0.00019 -0.00011 2.09400 A21 1.70027 0.00040 0.00000 -0.00816 -0.00804 1.69223 A22 2.03372 0.00014 0.00000 -0.00340 -0.00341 2.03031 A23 1.66333 -0.00048 0.00000 -0.00413 -0.00446 1.65886 A24 1.70710 -0.00013 0.00000 0.00318 0.00331 1.71041 A25 1.97717 0.00050 0.00000 0.00402 0.00372 1.98089 A26 1.91001 -0.00095 0.00000 -0.00767 -0.00765 1.90236 A27 1.92428 -0.00028 0.00000 -0.00403 -0.00383 1.92046 A28 1.86663 0.00049 0.00000 0.00741 0.00757 1.87420 A29 1.92324 0.00007 0.00000 0.00067 0.00053 1.92377 A30 1.85780 0.00016 0.00000 -0.00045 -0.00042 1.85738 A31 1.77524 0.00055 0.00000 -0.01777 -0.01823 1.75701 A32 1.70875 0.00054 0.00000 0.01778 0.01719 1.72594 A33 1.90387 -0.00055 0.00000 -0.00123 -0.00130 1.90257 A34 2.35247 0.00008 0.00000 -0.00030 -0.00027 2.35220 A35 2.02679 0.00047 0.00000 0.00154 0.00158 2.02837 A36 1.77373 -0.00005 0.00000 -0.01491 -0.01451 1.75921 A37 1.86676 -0.00035 0.00000 0.00655 0.00608 1.87285 A38 1.52755 0.00028 0.00000 0.01204 0.01205 1.53959 A39 1.86622 0.00054 0.00000 0.00127 0.00125 1.86747 A40 2.09944 0.00011 0.00000 0.00216 0.00217 2.10161 A41 2.20952 -0.00062 0.00000 -0.00627 -0.00622 2.20330 A42 1.88845 -0.00036 0.00000 -0.00644 -0.00674 1.88171 A43 1.72132 -0.00009 0.00000 0.01442 0.01473 1.73604 A44 1.56457 0.00012 0.00000 -0.01213 -0.01227 1.55231 A45 1.86782 0.00038 0.00000 -0.00014 -0.00020 1.86762 A46 2.19787 -0.00053 0.00000 0.00150 0.00149 2.19935 A47 2.10288 0.00031 0.00000 0.00194 0.00206 2.10494 A48 1.90300 -0.00044 0.00000 -0.00040 -0.00042 1.90258 A49 2.35109 0.00016 0.00000 0.00091 0.00091 2.35200 A50 2.02910 0.00028 0.00000 -0.00052 -0.00052 2.02857 A51 1.88356 0.00007 0.00000 0.00095 0.00091 1.88447 A52 1.79182 -0.00026 0.00000 0.02176 0.02102 1.81284 A53 1.85380 -0.00018 0.00000 -0.01364 -0.01452 1.83929 D1 0.48865 0.00001 0.00000 0.04274 0.04270 0.53135 D2 -3.00745 -0.00021 0.00000 0.01640 0.01650 -2.99095 D3 -1.24429 -0.00048 0.00000 0.02453 0.02460 -1.21969 D4 2.64878 0.00000 0.00000 0.04167 0.04148 2.69026 D5 -0.84732 -0.00022 0.00000 0.01532 0.01528 -0.83204 D6 0.91584 -0.00050 0.00000 0.02346 0.02338 0.93922 D7 -1.62451 0.00054 0.00000 0.04804 0.04795 -1.57656 D8 1.16258 0.00033 0.00000 0.02169 0.02175 1.18433 D9 2.92574 0.00005 0.00000 0.02983 0.02985 2.95559 D10 0.09257 -0.00014 0.00000 -0.05159 -0.05158 0.04099 D11 -1.98848 -0.00043 0.00000 -0.05826 -0.05826 -2.04674 D12 2.25696 0.00011 0.00000 -0.05084 -0.05110 2.20587 D13 -2.06206 -0.00039 0.00000 -0.05815 -0.05802 -2.12008 D14 2.14008 -0.00068 0.00000 -0.06482 -0.06470 2.07538 D15 0.10234 -0.00015 0.00000 -0.05740 -0.05754 0.04480 D16 2.18523 0.00021 0.00000 -0.05087 -0.05086 2.13436 D17 0.10418 -0.00008 0.00000 -0.05755 -0.05755 0.04663 D18 -1.93356 0.00045 0.00000 -0.05013 -0.05038 -1.98394 D19 -0.52881 0.00030 0.00000 -0.02944 -0.02942 -0.55822 D20 1.66573 0.00083 0.00000 -0.02725 -0.02764 1.63808 D21 -2.54904 -0.00048 0.00000 -0.03827 -0.03843 -2.58747 D22 -0.56813 0.00029 0.00000 -0.01431 -0.01412 -0.58225 D23 2.74042 0.00011 0.00000 -0.01130 -0.01104 2.72938 D24 2.94257 0.00044 0.00000 0.01207 0.01202 2.95459 D25 -0.03207 0.00025 0.00000 0.01509 0.01510 -0.01697 D26 1.15176 0.00033 0.00000 -0.00093 -0.00122 1.15054 D27 -1.82287 0.00014 0.00000 0.00209 0.00186 -1.82101 D28 3.00311 0.00021 0.00000 0.03282 0.03287 3.03597 D29 1.04954 -0.00024 0.00000 0.03530 0.03541 1.08495 D30 -1.17815 0.00038 0.00000 0.03654 0.03653 -1.14163 D31 0.88734 0.00003 0.00000 0.03470 0.03480 0.92214 D32 -1.06623 -0.00042 0.00000 0.03717 0.03734 -1.02889 D33 2.98926 0.00020 0.00000 0.03841 0.03846 3.02772 D34 -1.23572 0.00024 0.00000 0.03530 0.03529 -1.20043 D35 3.09390 -0.00022 0.00000 0.03778 0.03783 3.13173 D36 0.86621 0.00041 0.00000 0.03902 0.03895 0.90516 D37 0.00817 0.00003 0.00000 -0.00129 -0.00123 0.00694 D38 -2.96476 -0.00023 0.00000 -0.00104 -0.00093 -2.96569 D39 2.98338 0.00025 0.00000 -0.00407 -0.00407 2.97931 D40 0.01044 -0.00002 0.00000 -0.00382 -0.00377 0.00668 D41 0.60497 -0.00060 0.00000 -0.01149 -0.01157 0.59340 D42 -2.95293 -0.00034 0.00000 -0.00216 -0.00209 -2.95502 D43 -1.14664 -0.00029 0.00000 -0.00353 -0.00321 -1.14984 D44 -2.70601 -0.00037 0.00000 -0.01192 -0.01206 -2.71807 D45 0.01927 -0.00011 0.00000 -0.00259 -0.00258 0.01669 D46 1.82557 -0.00006 0.00000 -0.00397 -0.00370 1.82187 D47 -0.63170 0.00022 0.00000 0.03816 0.03828 -0.59342 D48 1.47410 -0.00032 0.00000 0.03608 0.03619 1.51029 D49 -2.79667 0.00017 0.00000 0.03998 0.04016 -2.75650 D50 2.91212 0.00005 0.00000 0.02851 0.02848 2.94060 D51 -1.26526 -0.00049 0.00000 0.02643 0.02639 -1.23887 D52 0.74716 0.00000 0.00000 0.03033 0.03037 0.77752 D53 1.14115 0.00042 0.00000 0.02775 0.02773 1.16889 D54 -3.03623 -0.00012 0.00000 0.02567 0.02564 -3.01059 D55 -1.02381 0.00037 0.00000 0.02957 0.02962 -0.99419 D56 0.93834 0.00052 0.00000 0.04188 0.04167 0.98002 D57 -1.00231 0.00024 0.00000 0.03796 0.03784 -0.96446 D58 -3.11084 -0.00009 0.00000 0.03690 0.03674 -3.07410 D59 -1.16462 0.00043 0.00000 0.03670 0.03657 -1.12805 D60 -3.10527 0.00015 0.00000 0.03279 0.03274 -3.07253 D61 1.06938 -0.00018 0.00000 0.03172 0.03164 1.10102 D62 3.06367 0.00041 0.00000 0.04047 0.04040 3.10407 D63 1.12302 0.00013 0.00000 0.03655 0.03657 1.15959 D64 -0.98552 -0.00020 0.00000 0.03549 0.03547 -0.95005 D65 -1.53600 -0.00069 0.00000 -0.04052 -0.04036 -1.57636 D66 0.65922 -0.00019 0.00000 -0.03776 -0.03794 0.62128 D67 2.67721 0.00051 0.00000 -0.02893 -0.02897 2.64824 D68 -0.46183 -0.00004 0.00000 0.06028 0.06014 -0.40169 D69 0.23311 0.00022 0.00000 0.06818 0.06830 0.30141 D70 -1.97246 0.00041 0.00000 0.01796 0.01823 -1.95424 D71 -0.01848 0.00019 0.00000 0.01948 0.01940 0.00092 D72 2.67080 0.00009 0.00000 0.01212 0.01217 2.68298 D73 1.18131 0.00026 0.00000 0.01653 0.01675 1.19806 D74 3.13530 0.00004 0.00000 0.01805 0.01792 -3.12997 D75 -0.45860 -0.00006 0.00000 0.01069 0.01070 -0.44791 D76 0.00501 -0.00005 0.00000 -0.01275 -0.01265 -0.00764 D77 3.13697 0.00006 0.00000 -0.01163 -0.01149 3.12548 D78 0.07302 -0.00013 0.00000 -0.04491 -0.04484 0.02818 D79 1.91276 -0.00022 0.00000 -0.03132 -0.03106 1.88169 D80 -1.73003 0.00027 0.00000 -0.02418 -0.02373 -1.75375 D81 -1.81617 -0.00015 0.00000 -0.03140 -0.03156 -1.84773 D82 0.02357 -0.00024 0.00000 -0.01781 -0.01779 0.00578 D83 2.66397 0.00025 0.00000 -0.01066 -0.01045 2.65352 D84 1.81477 -0.00032 0.00000 -0.02648 -0.02681 1.78796 D85 -2.62868 -0.00040 0.00000 -0.01289 -0.01303 -2.64171 D86 0.01173 0.00008 0.00000 -0.00575 -0.00569 0.00603 D87 0.73109 0.00003 0.00000 -0.02817 -0.02872 0.70236 D88 2.51176 0.00014 0.00000 -0.03823 -0.03829 2.47347 D89 -1.17759 0.00039 0.00000 -0.04439 -0.04428 -1.22188 D90 1.93573 -0.00009 0.00000 0.00931 0.00913 1.94487 D91 -1.20801 -0.00028 0.00000 0.00126 0.00114 -1.20687 D92 -0.02140 0.00023 0.00000 0.01068 0.01071 -0.01070 D93 3.11804 0.00003 0.00000 0.00263 0.00271 3.12075 D94 -2.69458 0.00006 0.00000 0.00411 0.00399 -2.69058 D95 0.44487 -0.00013 0.00000 -0.00394 -0.00400 0.44087 D96 -0.61451 -0.00033 0.00000 -0.03756 -0.03709 -0.65160 D97 1.34740 -0.00085 0.00000 -0.05476 -0.05475 1.29265 D98 -2.35649 -0.00033 0.00000 -0.04729 -0.04710 -2.40360 D99 0.00974 -0.00011 0.00000 0.00159 0.00152 0.01125 D100 -3.13015 0.00004 0.00000 0.00797 0.00784 -3.12231 Item Value Threshold Converged? Maximum Force 0.007128 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.120575 0.001800 NO RMS Displacement 0.028323 0.001200 NO Predicted change in Energy=-3.074875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385766 0.804475 0.508417 2 6 0 -1.280117 1.382606 -0.308388 3 6 0 -0.824565 0.714353 -1.442482 4 6 0 -0.841846 -0.682709 -1.437894 5 6 0 -1.321983 -1.330737 -0.301693 6 6 0 -2.427992 -0.716486 0.486964 7 1 0 -1.117799 2.468366 -0.206756 8 1 0 -2.314255 1.169246 1.567567 9 1 0 -3.355401 1.204596 0.099386 10 1 0 -0.341246 -1.246812 -2.239469 11 1 0 -1.188317 -2.419444 -0.190606 12 1 0 -3.398057 -1.049754 0.022126 13 1 0 -2.424996 -1.115919 1.535450 14 1 0 -0.315567 1.260605 -2.251137 15 6 0 1.499070 1.095380 0.239093 16 6 0 0.289989 0.711036 1.019683 17 6 0 0.245329 -0.696620 1.043219 18 6 0 1.431059 -1.182850 0.284232 19 8 0 2.157375 -0.073382 -0.192608 20 1 0 -0.113651 1.383081 1.781179 21 1 0 -0.205076 -1.312287 1.825925 22 8 0 1.885281 -2.282555 0.011681 23 8 0 2.016041 2.154315 -0.079268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491263 0.000000 3 C 2.500295 1.392932 0.000000 4 C 2.895433 2.394450 1.397177 0.000000 5 C 2.519334 2.713674 2.393996 1.393350 0.000000 6 C 1.521699 2.521188 2.888086 2.494409 1.490818 7 H 2.210825 1.102521 2.165541 3.394279 3.805771 8 H 1.122484 2.152712 3.389174 3.824986 3.275462 9 H 1.125875 2.122445 3.003802 3.499016 3.274686 10 H 3.992332 3.394760 2.171395 1.100607 2.173445 11 H 3.509440 3.804981 3.394141 2.166106 1.102492 12 H 2.167805 3.242111 3.446740 2.966580 2.119881 13 H 2.178130 3.309549 3.844393 3.396294 2.153574 14 H 3.479787 2.172444 1.100633 2.171360 3.395329 15 C 3.905011 2.847124 2.893467 3.384342 3.759898 16 C 2.725764 2.163334 2.702684 3.043561 2.917760 17 C 3.076030 2.911530 3.051922 2.708887 2.160408 18 C 4.309046 3.779318 3.415957 2.895161 2.818585 19 O 4.679978 3.734924 3.327863 3.304140 3.701185 20 H 2.667811 2.393101 3.368172 3.893608 3.628116 21 H 3.312388 3.601868 3.895320 3.384429 2.403036 22 O 5.293236 4.853411 4.294102 3.478217 3.360164 23 O 4.641481 3.393035 3.464228 4.249951 4.830886 6 7 8 9 10 6 C 0.000000 7 H 3.512995 0.000000 8 H 2.176379 2.503486 0.000000 9 H 2.168147 2.587992 1.800220 0.000000 10 H 3.474074 4.305521 4.921750 4.534841 0.000000 11 H 2.212681 4.888345 4.151819 4.232495 2.508074 12 H 1.126130 4.198707 2.913242 2.256077 3.807590 13 H 1.121998 4.194181 2.288072 2.883180 4.313835 14 H 3.983519 2.506343 4.311102 3.843005 2.507576 15 C 4.331987 2.988624 4.038780 4.857709 3.875035 16 C 3.115931 2.564026 2.700410 3.792020 3.854050 17 C 2.730651 3.665746 3.210586 4.179797 3.379767 18 C 3.892411 4.479858 4.605071 5.352034 3.084514 19 O 4.679848 4.145775 4.963648 5.666497 3.436522 20 H 3.382210 2.477508 2.221264 3.656396 4.809755 21 H 2.662545 4.388416 3.267015 4.386363 4.068201 22 O 4.613327 5.624719 5.654362 6.295448 3.331346 23 O 5.320859 3.152116 4.736442 5.457680 4.668076 11 12 13 14 15 11 H 0.000000 12 H 2.608497 0.000000 13 H 2.491551 1.800382 0.000000 14 H 4.306999 4.472945 4.943259 0.000000 15 C 4.445298 5.350751 4.687076 3.085685 0.000000 16 C 3.667436 4.206802 3.312842 3.371497 1.489604 17 C 2.558473 3.800210 2.747497 3.872740 2.330183 18 C 2.935262 4.838055 4.054527 3.930557 2.279692 19 O 4.086277 5.644664 5.007114 3.483175 1.409161 20 H 4.416110 4.449750 3.412873 4.039225 2.249815 21 H 2.501790 3.676648 2.247439 4.822283 3.349479 22 O 3.083287 5.425271 4.718199 4.745320 3.407539 23 O 5.585657 6.291963 5.746700 3.309399 1.220637 16 17 18 19 20 16 C 0.000000 17 C 1.408560 0.000000 18 C 2.330179 1.489442 0.000000 19 O 2.360528 2.360427 1.409195 0.000000 20 H 1.092906 2.235756 3.348280 3.342854 0.000000 21 H 2.233595 1.092949 2.251779 3.345225 2.697289 22 O 3.538730 2.503739 1.220636 2.235221 4.534726 23 O 2.503998 3.538817 3.407492 2.235051 2.931152 21 22 23 21 H 0.000000 22 O 2.933001 0.000000 23 O 4.536568 4.439728 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 -2.400100 -0.742294 -0.541364 2 6 0 -1.317140 -1.362998 0.274594 3 6 0 -0.856197 -0.727585 1.425264 4 6 0 -0.838752 0.669316 1.446873 5 6 0 -1.291581 1.350197 0.318701 6 6 0 -2.404769 0.778584 -0.491613 7 1 0 -1.180839 -2.450395 0.154005 8 1 0 -2.327363 -1.088944 -1.606499 9 1 0 -3.383301 -1.125601 -0.148953 10 1 0 -0.332128 1.205698 2.263550 11 1 0 -1.129860 2.437103 0.229415 12 1 0 -3.370741 1.127281 -0.029576 13 1 0 -2.381660 1.197280 -1.532305 14 1 0 -0.368806 -1.301359 2.228150 15 6 0 1.473515 -1.135187 -0.241606 16 6 0 0.281997 -0.706264 -1.025972 17 6 0 0.272520 0.702263 -1.023361 18 6 0 1.462513 1.144477 -0.244386 19 8 0 2.156394 0.008509 0.218145 20 1 0 -0.130770 -1.353706 -1.803716 21 1 0 -0.154829 1.343470 -1.798450 22 8 0 1.941216 2.227216 0.053058 23 8 0 1.960922 -2.212460 0.061496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579890 0.8572502 0.6504562 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 468.5635370293 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008639 -0.000304 -0.003125 Ang= 1.05 deg. 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) = -0.514707904873E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242656 0.000782254 -0.000258840 2 6 -0.000116545 0.000076012 0.000389986 3 6 -0.000100439 -0.000094436 0.000033851 4 6 0.000059503 0.000051998 0.000053427 5 6 -0.000178062 -0.000230719 0.000080296 6 6 0.000180839 -0.000721111 -0.000348335 7 1 0.000036005 -0.000104261 -0.000023166 8 1 0.000073357 0.000252909 -0.000005505 9 1 -0.000022273 0.000155436 -0.000154511 10 1 -0.000066920 -0.000081497 0.000040779 11 1 -0.000001988 0.000104580 0.000041492 12 1 -0.000094932 -0.000238446 -0.000022514 13 1 0.000249513 -0.000017165 0.000154156 14 1 -0.000018588 0.000085103 0.000038821 15 6 -0.000059877 -0.000126208 -0.000033350 16 6 -0.000167060 0.000210457 -0.000222291 17 6 0.000348750 -0.000072806 -0.000115740 18 6 -0.000044686 0.000205094 0.000066913 19 8 -0.000209374 0.000011792 0.000138999 20 1 0.000119430 -0.000060412 0.000196216 21 1 -0.000035201 -0.000104221 -0.000136645 22 8 -0.000084505 0.000181710 -0.000005243 23 8 -0.000109602 -0.000266063 0.000091205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782254 RMS 0.000195406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936276 RMS 0.000110898 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 17 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06936 0.00022 0.00252 0.00761 0.01164 Eigenvalues --- 0.01549 0.01983 0.02127 0.02319 0.02431 Eigenvalues --- 0.02698 0.03010 0.03341 0.03497 0.03585 Eigenvalues --- 0.03697 0.03899 0.03942 0.04390 0.04903 Eigenvalues --- 0.05020 0.05317 0.05734 0.06616 0.06648 Eigenvalues --- 0.06927 0.07441 0.07533 0.08110 0.08879 Eigenvalues --- 0.09501 0.10891 0.11327 0.14065 0.15655 Eigenvalues --- 0.15693 0.16964 0.20391 0.24981 0.25089 Eigenvalues --- 0.26204 0.26502 0.29337 0.29533 0.30832 Eigenvalues --- 0.30882 0.31318 0.31563 0.33141 0.33365 Eigenvalues --- 0.33445 0.33460 0.33580 0.33662 0.34757 Eigenvalues --- 0.37746 0.42859 0.43791 0.45057 0.52985 Eigenvalues --- 0.62592 0.95568 1.04825 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D84 1 0.55558 0.53134 -0.13622 0.13186 -0.12468 R5 D41 D80 D95 D22 1 -0.12136 -0.12042 0.11904 -0.11712 0.11525 RFO step: Lambda0=2.121568541D-07 Lambda=-2.00400542D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04954824 RMS(Int)= 0.00219223 Iteration 2 RMS(Cart)= 0.00229518 RMS(Int)= 0.00072300 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00072299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81808 -0.00044 0.00000 -0.00737 -0.00771 2.81036 R2 2.87559 0.00094 0.00000 0.01350 0.01347 2.88906 R3 2.12119 0.00011 0.00000 0.00125 0.00166 2.12285 R4 2.12760 0.00013 0.00000 0.00256 0.00256 2.13016 R5 2.63226 -0.00001 0.00000 0.00022 0.00053 2.63279 R6 2.08346 -0.00010 0.00000 -0.00165 -0.00165 2.08181 R7 4.08811 -0.00007 0.00000 -0.01790 -0.01828 4.06983 R8 2.64028 0.00012 0.00000 0.00216 0.00298 2.64326 R9 2.07989 0.00001 0.00000 -0.00031 -0.00031 2.07958 R10 2.63305 -0.00007 0.00000 -0.00386 -0.00339 2.62966 R11 2.07985 -0.00002 0.00000 -0.00018 -0.00018 2.07967 R12 2.81724 -0.00029 0.00000 -0.00465 -0.00500 2.81224 R13 2.08341 -0.00010 0.00000 -0.00154 -0.00154 2.08186 R14 4.08258 -0.00002 0.00000 0.03189 0.03163 4.11421 R15 2.12808 0.00016 0.00000 0.00170 0.00170 2.12978 R16 2.12027 0.00013 0.00000 0.00412 0.00455 2.12482 R17 4.19758 -0.00006 0.00000 0.07915 0.07965 4.27723 R18 4.24704 -0.00010 0.00000 -0.11041 -0.11029 4.13676 R19 2.81494 -0.00031 0.00000 -0.00174 -0.00175 2.81320 R20 2.66293 -0.00027 0.00000 -0.00292 -0.00285 2.66008 R21 2.30667 -0.00030 0.00000 -0.00086 -0.00086 2.30581 R22 2.66179 0.00010 0.00000 -0.00080 -0.00167 2.66013 R23 2.06529 0.00004 0.00000 0.00080 0.00050 2.06579 R24 2.81464 -0.00032 0.00000 -0.00438 -0.00442 2.81022 R25 2.06538 -0.00005 0.00000 -0.00124 -0.00186 2.06352 R26 2.66299 -0.00028 0.00000 -0.00195 -0.00190 2.66110 R27 2.30667 -0.00019 0.00000 -0.00067 -0.00067 2.30600 A1 1.98269 -0.00005 0.00000 -0.00118 -0.00297 1.97971 A2 1.92155 -0.00003 0.00000 0.00093 0.00005 1.92160 A3 1.87734 -0.00006 0.00000 -0.01011 -0.00901 1.86832 A4 1.91759 0.00003 0.00000 0.00568 0.00751 1.92509 A5 1.90307 0.00012 0.00000 0.00403 0.00395 1.90702 A6 1.85686 0.00000 0.00000 0.00046 0.00029 1.85715 A7 2.09721 -0.00005 0.00000 -0.01293 -0.01325 2.08397 A8 2.02690 0.00002 0.00000 0.00465 0.00472 2.03162 A9 1.65240 0.00007 0.00000 0.01370 0.01226 1.66465 A10 2.09365 0.00003 0.00000 0.00018 0.00035 2.09400 A11 1.68457 -0.00005 0.00000 0.01117 0.01186 1.69644 A12 1.71355 0.00001 0.00000 -0.00403 -0.00365 1.70990 A13 2.06347 0.00010 0.00000 0.00049 -0.00016 2.06331 A14 2.10753 -0.00015 0.00000 -0.00290 -0.00256 2.10497 A15 2.09948 0.00004 0.00000 0.00238 0.00270 2.10218 A16 2.06234 0.00004 0.00000 0.00363 0.00313 2.06547 A17 2.09957 0.00008 0.00000 0.00208 0.00235 2.10193 A18 2.10860 -0.00012 0.00000 -0.00531 -0.00508 2.10352 A19 2.08909 -0.00005 0.00000 0.01156 0.01124 2.10033 A20 2.09400 0.00004 0.00000 0.00106 0.00114 2.09514 A21 1.69223 -0.00006 0.00000 -0.01287 -0.01214 1.68009 A22 2.03031 0.00002 0.00000 -0.00186 -0.00190 2.02841 A23 1.65886 0.00004 0.00000 -0.01568 -0.01727 1.64160 A24 1.71041 0.00001 0.00000 0.00149 0.00203 1.71245 A25 1.98089 -0.00004 0.00000 0.00405 0.00203 1.98292 A26 1.90236 0.00013 0.00000 0.00578 0.00600 1.90836 A27 1.92046 0.00000 0.00000 -0.00334 -0.00151 1.91895 A28 1.87420 -0.00007 0.00000 0.00187 0.00287 1.87708 A29 1.92377 -0.00002 0.00000 -0.00640 -0.00703 1.91674 A30 1.85738 0.00000 0.00000 -0.00202 -0.00240 1.85498 A31 1.75701 0.00000 0.00000 -0.04098 -0.04306 1.71395 A32 1.72594 -0.00003 0.00000 0.05106 0.04931 1.77525 A33 1.90257 0.00008 0.00000 0.00130 0.00118 1.90375 A34 2.35220 -0.00003 0.00000 -0.00151 -0.00145 2.35075 A35 2.02837 -0.00005 0.00000 0.00024 0.00030 2.02867 A36 1.75921 -0.00001 0.00000 -0.02680 -0.02605 1.73317 A37 1.87285 0.00003 0.00000 0.01501 0.01424 1.88708 A38 1.53959 0.00002 0.00000 0.02025 0.02000 1.55959 A39 1.86747 -0.00010 0.00000 -0.00204 -0.00195 1.86552 A40 2.10161 -0.00002 0.00000 0.00050 0.00121 2.10282 A41 2.20330 0.00009 0.00000 -0.00442 -0.00511 2.19819 A42 1.88171 0.00006 0.00000 -0.01196 -0.01291 1.86880 A43 1.73604 -0.00002 0.00000 0.02702 0.02783 1.76388 A44 1.55231 -0.00004 0.00000 -0.02550 -0.02549 1.52681 A45 1.86762 -0.00004 0.00000 0.00126 0.00140 1.86902 A46 2.19935 0.00006 0.00000 0.00950 0.00865 2.20800 A47 2.10494 -0.00001 0.00000 -0.00372 -0.00296 2.10198 A48 1.90258 0.00005 0.00000 0.00023 0.00006 1.90264 A49 2.35200 0.00000 0.00000 0.00083 0.00091 2.35291 A50 2.02857 -0.00005 0.00000 -0.00104 -0.00096 2.02762 A51 1.88447 0.00000 0.00000 -0.00058 -0.00068 1.88379 A52 1.81284 -0.00005 0.00000 0.02935 0.02601 1.83885 A53 1.83929 0.00000 0.00000 -0.01945 -0.02309 1.81620 D1 0.53135 0.00005 0.00000 0.08717 0.08647 0.61782 D2 -2.99095 0.00002 0.00000 0.06483 0.06473 -2.92623 D3 -1.21969 0.00007 0.00000 0.06822 0.06789 -1.15180 D4 2.69026 0.00003 0.00000 0.09448 0.09420 2.78446 D5 -0.83204 0.00001 0.00000 0.07214 0.07245 -0.75959 D6 0.93922 0.00006 0.00000 0.07553 0.07562 1.01483 D7 -1.57656 -0.00002 0.00000 0.08988 0.08959 -1.48697 D8 1.18433 -0.00005 0.00000 0.06755 0.06784 1.25217 D9 2.95559 0.00000 0.00000 0.07094 0.07101 3.02659 D10 0.04099 -0.00004 0.00000 -0.11621 -0.11624 -0.07525 D11 -2.04674 -0.00002 0.00000 -0.12521 -0.12543 -2.17217 D12 2.20587 -0.00009 0.00000 -0.12423 -0.12514 2.08073 D13 -2.12008 0.00002 0.00000 -0.12093 -0.11991 -2.23999 D14 2.07538 0.00003 0.00000 -0.12993 -0.12910 1.94628 D15 0.04480 -0.00004 0.00000 -0.12895 -0.12882 -0.08401 D16 2.13436 -0.00007 0.00000 -0.12699 -0.12684 2.00753 D17 0.04663 -0.00005 0.00000 -0.13599 -0.13602 -0.08939 D18 -1.98394 -0.00012 0.00000 -0.13501 -0.13574 -2.11968 D19 -0.55822 -0.00006 0.00000 -0.08303 -0.08154 -0.63977 D20 1.63808 -0.00012 0.00000 -0.07983 -0.07995 1.55814 D21 -2.58747 0.00003 0.00000 -0.07183 -0.07111 -2.65858 D22 -0.58225 -0.00008 0.00000 -0.01789 -0.01714 -0.59940 D23 2.72938 -0.00005 0.00000 -0.01800 -0.01727 2.71211 D24 2.95459 -0.00005 0.00000 0.00448 0.00459 2.95917 D25 -0.01697 -0.00002 0.00000 0.00438 0.00446 -0.01251 D26 1.15054 -0.00003 0.00000 0.00228 0.00144 1.15199 D27 -1.82101 0.00000 0.00000 0.00218 0.00131 -1.81970 D28 3.03597 -0.00003 0.00000 0.04216 0.04223 3.07820 D29 1.08495 0.00006 0.00000 0.05049 0.05063 1.13557 D30 -1.14163 -0.00005 0.00000 0.04473 0.04522 -1.09640 D31 0.92214 0.00001 0.00000 0.05100 0.05134 0.97348 D32 -1.02889 0.00011 0.00000 0.05933 0.05974 -0.96915 D33 3.02772 0.00000 0.00000 0.05357 0.05434 3.08206 D34 -1.20043 0.00000 0.00000 0.04904 0.04895 -1.15147 D35 3.13173 0.00010 0.00000 0.05737 0.05735 -3.09410 D36 0.90516 -0.00001 0.00000 0.05161 0.05195 0.95711 D37 0.00694 0.00000 0.00000 -0.01541 -0.01545 -0.00852 D38 -2.96569 0.00004 0.00000 -0.01755 -0.01767 -2.98336 D39 2.97931 -0.00005 0.00000 -0.01584 -0.01586 2.96345 D40 0.00668 -0.00001 0.00000 -0.01798 -0.01807 -0.01139 D41 0.59340 0.00005 0.00000 -0.01988 -0.02079 0.57261 D42 -2.95502 0.00007 0.00000 0.00962 0.00929 -2.94573 D43 -1.14984 0.00005 0.00000 0.00365 0.00445 -1.14540 D44 -2.71807 0.00003 0.00000 -0.01698 -0.01782 -2.73589 D45 0.01669 0.00005 0.00000 0.01252 0.01226 0.02895 D46 1.82187 0.00003 0.00000 0.00655 0.00742 1.82929 D47 -0.59342 0.00000 0.00000 0.09044 0.09085 -0.50258 D48 1.51029 0.00009 0.00000 0.10150 0.10166 1.61195 D49 -2.75650 0.00005 0.00000 0.09680 0.09675 -2.65975 D50 2.94060 -0.00003 0.00000 0.06147 0.06133 3.00194 D51 -1.23887 0.00007 0.00000 0.07252 0.07215 -1.16672 D52 0.77752 0.00002 0.00000 0.06782 0.06723 0.84476 D53 1.16889 -0.00006 0.00000 0.06834 0.06835 1.23723 D54 -3.01059 0.00004 0.00000 0.07940 0.07916 -2.93142 D55 -0.99419 -0.00001 0.00000 0.07470 0.07425 -0.91994 D56 0.98002 -0.00002 0.00000 0.05611 0.05570 1.03572 D57 -0.96446 0.00001 0.00000 0.04729 0.04688 -0.91758 D58 -3.07410 0.00003 0.00000 0.05363 0.05281 -3.02129 D59 -1.12805 0.00003 0.00000 0.04960 0.04937 -1.07868 D60 -3.07253 0.00007 0.00000 0.04078 0.04055 -3.03198 D61 1.10102 0.00009 0.00000 0.04712 0.04648 1.14750 D62 3.10407 0.00000 0.00000 0.05446 0.05444 -3.12467 D63 1.15959 0.00003 0.00000 0.04563 0.04562 1.20521 D64 -0.95005 0.00006 0.00000 0.05197 0.05156 -0.89849 D65 -1.57636 0.00006 0.00000 -0.07266 -0.07225 -1.64861 D66 0.62128 -0.00001 0.00000 -0.07445 -0.07573 0.54555 D67 2.64824 -0.00010 0.00000 -0.07662 -0.07721 2.57103 D68 -0.40169 0.00007 0.00000 0.13191 0.13091 -0.27078 D69 0.30141 0.00008 0.00000 0.12976 0.13091 0.43231 D70 -1.95424 0.00001 0.00000 0.00466 0.00501 -1.94922 D71 0.00092 0.00001 0.00000 0.00953 0.00950 0.01041 D72 2.68298 -0.00001 0.00000 -0.00326 -0.00316 2.67982 D73 1.19806 0.00001 0.00000 0.00079 0.00106 1.19912 D74 -3.12997 0.00001 0.00000 0.00567 0.00554 -3.12443 D75 -0.44791 0.00000 0.00000 -0.00712 -0.00712 -0.45502 D76 -0.00764 -0.00001 0.00000 0.00137 0.00145 -0.00618 D77 3.12548 -0.00001 0.00000 0.00441 0.00458 3.13006 D78 0.02818 -0.00002 0.00000 -0.06677 -0.06685 -0.03867 D79 1.88169 -0.00004 0.00000 -0.04068 -0.04024 1.84145 D80 -1.75375 -0.00004 0.00000 -0.02780 -0.02667 -1.78042 D81 -1.84773 0.00001 0.00000 -0.04196 -0.04252 -1.89025 D82 0.00578 0.00000 0.00000 -0.01587 -0.01591 -0.01013 D83 2.65352 0.00000 0.00000 -0.00299 -0.00234 2.65118 D84 1.78796 0.00007 0.00000 -0.02994 -0.03120 1.75677 D85 -2.64171 0.00005 0.00000 -0.00385 -0.00459 -2.64630 D86 0.00603 0.00005 0.00000 0.00903 0.00898 0.01501 D87 0.70236 -0.00009 0.00000 -0.06534 -0.06653 0.63584 D88 2.47347 -0.00009 0.00000 -0.08446 -0.08483 2.38864 D89 -1.22188 -0.00017 0.00000 -0.09882 -0.09867 -1.32055 D90 1.94487 0.00004 0.00000 0.01540 0.01498 1.95985 D91 -1.20687 0.00006 0.00000 0.01867 0.01828 -1.18859 D92 -0.01070 0.00000 0.00000 0.01730 0.01742 0.00672 D93 3.12075 0.00002 0.00000 0.02057 0.02071 3.14146 D94 -2.69058 -0.00002 0.00000 0.00087 0.00099 -2.68959 D95 0.44087 -0.00001 0.00000 0.00414 0.00428 0.44515 D96 -0.65160 -0.00002 0.00000 -0.06678 -0.06567 -0.71727 D97 1.29265 0.00004 0.00000 -0.09911 -0.09957 1.19309 D98 -2.40360 0.00004 0.00000 -0.08269 -0.08267 -2.48627 D99 0.01125 0.00000 0.00000 -0.01129 -0.01141 -0.00016 D100 -3.12231 -0.00001 0.00000 -0.01389 -0.01402 -3.13633 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.228755 0.001800 NO RMS Displacement 0.049539 0.001200 NO Predicted change in Energy=-1.317598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392634 0.829412 0.470259 2 6 0 -1.252580 1.378226 -0.311268 3 6 0 -0.808097 0.697343 -1.442585 4 6 0 -0.865457 -0.700227 -1.438494 5 6 0 -1.353301 -1.338071 -0.302015 6 6 0 -2.414820 -0.698383 0.521778 7 1 0 -1.064177 2.458888 -0.209770 8 1 0 -2.387976 1.254403 1.510118 9 1 0 -3.337873 1.198745 -0.020420 10 1 0 -0.390503 -1.279973 -2.244374 11 1 0 -1.241560 -2.428391 -0.190652 12 1 0 -3.409103 -1.070221 0.143179 13 1 0 -2.332701 -1.047500 1.587452 14 1 0 -0.278352 1.231362 -2.245843 15 6 0 1.479976 1.111457 0.282854 16 6 0 0.272642 0.680993 1.039960 17 6 0 0.260835 -0.726555 1.024853 18 6 0 1.450558 -1.165183 0.247909 19 8 0 2.161536 -0.028644 -0.183128 20 1 0 -0.147187 1.317904 1.822973 21 1 0 -0.177824 -1.380719 1.781186 22 8 0 1.918177 -2.245959 -0.072014 23 8 0 1.977926 2.189598 0.002664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487180 0.000000 3 C 2.487403 1.393214 0.000000 4 C 2.883645 2.395928 1.398753 0.000000 5 C 2.524797 2.718179 2.396050 1.391554 0.000000 6 C 1.528825 2.521324 2.896262 2.498639 1.488173 7 H 2.209622 1.101648 2.165283 3.395477 3.809068 8 H 1.123364 2.149862 3.394818 3.851358 3.327957 9 H 1.127231 2.113114 2.945119 3.424890 3.233149 10 H 3.978350 3.397955 2.174173 1.100513 2.168667 11 H 3.517820 3.808544 3.394914 2.164512 1.101675 12 H 2.179173 3.294239 3.521954 3.018066 2.120439 13 H 2.185065 3.264344 3.814448 3.380791 2.147961 14 H 3.465395 2.171007 1.100467 2.174291 3.396464 15 C 3.887388 2.809094 2.895498 3.427287 3.790741 16 C 2.729521 2.153660 2.707636 3.057086 2.919110 17 C 3.125621 2.916462 3.042754 2.708746 2.177146 18 C 4.335664 3.753474 3.380576 2.902424 2.862505 19 O 4.680132 3.694846 3.306359 3.345094 3.752707 20 H 2.666551 2.404271 3.389066 3.902042 3.608945 21 H 3.392432 3.625637 3.886938 3.361882 2.392340 22 O 5.323069 4.821376 4.239582 3.464848 3.402900 23 O 4.601146 3.345601 3.475269 4.302657 4.861517 6 7 8 9 10 6 C 0.000000 7 H 3.511091 0.000000 8 H 2.188814 2.482186 0.000000 9 H 2.178325 2.606436 1.802207 0.000000 10 H 3.476738 4.309586 4.950674 4.447134 0.000000 11 H 2.208399 4.890535 4.215431 4.192806 2.502187 12 H 1.127031 4.251807 2.883591 2.275971 3.854394 13 H 1.124404 4.139313 2.303864 2.939598 4.302216 14 H 3.993512 2.503984 4.307933 3.783416 2.513838 15 C 4.301401 2.920782 4.060501 4.828174 3.950255 16 C 3.064905 2.551435 2.762017 3.798459 3.882267 17 C 2.722684 3.664287 3.343034 4.213084 3.379106 18 C 3.903083 4.434778 4.709768 5.346890 3.100670 19 O 4.678512 4.073543 5.021090 5.637061 3.511049 20 H 3.301618 2.504947 2.263415 3.686838 4.832337 21 H 2.656284 4.414987 3.449944 4.459297 4.032434 22 O 4.639229 5.572163 5.770497 6.284482 3.313952 23 O 5.282626 3.061378 4.712549 5.407406 4.764090 11 12 13 14 15 11 H 0.000000 12 H 2.579595 0.000000 13 H 2.501820 1.801411 0.000000 14 H 4.306434 4.561393 4.909960 0.000000 15 C 4.490155 5.355588 4.571605 3.082273 0.000000 16 C 3.670897 4.174472 3.174153 3.376833 1.488679 17 C 2.575051 3.789974 2.673191 3.849885 2.327049 18 C 3.005916 4.861717 4.015131 3.866698 2.277099 19 O 4.164121 5.676564 4.936717 3.434452 1.407655 20 H 4.391704 4.377779 3.229098 4.071850 2.249944 21 H 2.473317 3.636020 2.189078 4.801045 3.347274 22 O 3.167222 5.459723 4.718060 4.652100 3.404437 23 O 5.632787 6.298115 5.618884 3.326378 1.220184 16 17 18 19 20 16 C 0.000000 17 C 1.407679 0.000000 18 C 2.328777 1.487104 0.000000 19 O 2.359544 2.357745 1.408192 0.000000 20 H 1.093170 2.232329 3.346542 3.341831 0.000000 21 H 2.236737 1.091967 2.247003 3.340545 2.699120 22 O 3.537135 2.501697 1.220284 2.233396 4.534074 23 O 2.501973 3.535141 3.404823 2.233569 2.930782 21 22 23 21 H 0.000000 22 O 2.928517 0.000000 23 O 4.534045 4.436588 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 -2.401873 -0.791137 -0.481825 2 6 0 -1.281801 -1.349566 0.321482 3 6 0 -0.837836 -0.660274 1.447899 4 6 0 -0.868509 0.737911 1.422437 5 6 0 -1.330641 1.367703 0.270822 6 6 0 -2.394340 0.735859 -0.556208 7 1 0 -1.112833 -2.434994 0.238272 8 1 0 -2.393017 -1.231713 -1.515150 9 1 0 -3.359712 -1.135153 0.002785 10 1 0 -0.392159 1.320631 2.225343 11 1 0 -1.196841 2.453924 0.144701 12 1 0 -3.385765 1.132040 -0.195217 13 1 0 -2.292989 1.067315 -1.625857 14 1 0 -0.327895 -1.192067 2.265325 15 6 0 1.462175 -1.143368 -0.243396 16 6 0 0.272297 -0.701618 -1.021349 17 6 0 0.287128 0.705971 -1.027213 18 6 0 1.475722 1.133691 -0.242497 19 8 0 2.159773 -0.009461 0.213884 20 1 0 -0.150302 -1.342183 -1.799879 21 1 0 -0.130015 1.356860 -1.798398 22 8 0 1.960029 2.210133 0.067038 23 8 0 1.936148 -2.226383 0.058724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577342 0.8577183 0.6506552 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 468.5956188827 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010442 0.000772 0.000066 Ang= 1.20 deg. 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) = -0.513207746663E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002138490 -0.003661526 0.001797384 2 6 0.000695768 -0.000015523 -0.002383822 3 6 0.000462066 -0.000574760 0.000014637 4 6 -0.000065563 0.000599402 0.000005242 5 6 0.000871988 0.000698560 -0.001045901 6 6 -0.001732742 0.003447470 0.001782926 7 1 0.000276483 0.000573868 0.000120802 8 1 -0.000040624 -0.001339297 -0.000485704 9 1 0.000041136 -0.000939209 0.000618194 10 1 0.000269263 0.000288438 -0.000202189 11 1 0.000041869 -0.000449336 -0.000068344 12 1 0.000566047 0.001107928 0.000111093 13 1 -0.000564760 0.000794972 -0.000846500 14 1 0.000105432 -0.000303648 -0.000222807 15 6 0.000020898 0.000844083 -0.000304409 16 6 0.000819642 -0.000864974 0.001662130 17 6 -0.001101743 0.000271847 0.000686377 18 6 0.000035721 -0.000839654 -0.000601282 19 8 0.000984944 0.000073941 -0.000787236 20 1 -0.000567121 0.000168090 -0.000428773 21 1 0.000042642 -0.000128515 0.000723429 22 8 0.000439303 -0.000840486 0.000012929 23 8 0.000537842 0.001088328 -0.000158177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661526 RMS 0.001000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004682385 RMS 0.000557558 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 20 22 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06865 0.00093 0.00207 0.00870 0.01107 Eigenvalues --- 0.01529 0.01965 0.02098 0.02262 0.02426 Eigenvalues --- 0.02696 0.03013 0.03337 0.03479 0.03581 Eigenvalues --- 0.03645 0.03875 0.03962 0.04308 0.04871 Eigenvalues --- 0.05006 0.05338 0.05713 0.06580 0.06663 Eigenvalues --- 0.06958 0.07417 0.07568 0.07947 0.08868 Eigenvalues --- 0.09426 0.10884 0.11367 0.14080 0.15659 Eigenvalues --- 0.15695 0.16953 0.20399 0.24981 0.25088 Eigenvalues --- 0.26272 0.26530 0.29215 0.29624 0.30840 Eigenvalues --- 0.30887 0.31323 0.31695 0.33204 0.33338 Eigenvalues --- 0.33397 0.33461 0.33580 0.33667 0.34769 Eigenvalues --- 0.37905 0.42859 0.43896 0.45099 0.52994 Eigenvalues --- 0.62622 0.95570 1.04904 Eigenvectors required to have negative eigenvalues: R7 R14 D83 D85 D41 1 0.55869 0.53039 0.13467 -0.13288 -0.12262 D80 R5 D84 D75 D47 1 0.12015 -0.11953 -0.11872 0.11585 0.11478 RFO step: Lambda0=9.505678453D-06 Lambda=-3.42442565D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02119178 RMS(Int)= 0.00043751 Iteration 2 RMS(Cart)= 0.00043649 RMS(Int)= 0.00015145 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81036 0.00254 0.00000 0.00699 0.00690 2.81726 R2 2.88906 -0.00468 0.00000 -0.01248 -0.01246 2.87660 R3 2.12285 -0.00092 0.00000 -0.00226 -0.00216 2.12069 R4 2.13016 -0.00061 0.00000 -0.00210 -0.00210 2.12806 R5 2.63279 0.00011 0.00000 0.00028 0.00032 2.63311 R6 2.08181 0.00062 0.00000 0.00158 0.00158 2.08339 R7 4.06983 0.00046 0.00000 0.01403 0.01399 4.08382 R8 2.64326 -0.00110 0.00000 -0.00301 -0.00286 2.64040 R9 2.07958 0.00007 0.00000 0.00040 0.00040 2.07998 R10 2.62966 0.00026 0.00000 0.00284 0.00295 2.63260 R11 2.07967 0.00011 0.00000 0.00033 0.00033 2.08000 R12 2.81224 0.00175 0.00000 0.00494 0.00485 2.81709 R13 2.08186 0.00044 0.00000 0.00139 0.00139 2.08326 R14 4.11421 0.00018 0.00000 -0.02568 -0.02571 4.08850 R15 2.12978 -0.00090 0.00000 -0.00213 -0.00213 2.12765 R16 2.12482 -0.00088 0.00000 -0.00375 -0.00368 2.12114 R17 4.27723 0.00038 0.00000 -0.04763 -0.04747 4.22976 R18 4.13676 0.00052 0.00000 0.06981 0.06977 4.20652 R19 2.81320 0.00146 0.00000 0.00133 0.00133 2.81453 R20 2.66008 0.00124 0.00000 0.00253 0.00255 2.66264 R21 2.30581 0.00122 0.00000 0.00078 0.00078 2.30660 R22 2.66013 -0.00035 0.00000 0.00141 0.00121 2.66134 R23 2.06579 0.00001 0.00000 -0.00038 -0.00047 2.06532 R24 2.81022 0.00149 0.00000 0.00448 0.00446 2.81468 R25 2.06352 0.00052 0.00000 0.00207 0.00191 2.06543 R26 2.66110 0.00138 0.00000 0.00160 0.00161 2.66270 R27 2.30600 0.00091 0.00000 0.00057 0.00057 2.30658 A1 1.97971 0.00024 0.00000 0.00218 0.00179 1.98150 A2 1.92160 0.00005 0.00000 0.00102 0.00078 1.92239 A3 1.86832 0.00041 0.00000 0.00697 0.00723 1.87556 A4 1.92509 -0.00023 0.00000 -0.00638 -0.00591 1.91918 A5 1.90702 -0.00062 0.00000 -0.00376 -0.00383 1.90319 A6 1.85715 0.00015 0.00000 0.00020 0.00013 1.85728 A7 2.08397 0.00015 0.00000 0.00743 0.00733 2.09130 A8 2.03162 0.00005 0.00000 -0.00144 -0.00145 2.03017 A9 1.66465 -0.00040 0.00000 -0.00825 -0.00847 1.65618 A10 2.09400 -0.00009 0.00000 -0.00061 -0.00058 2.09342 A11 1.69644 0.00025 0.00000 -0.00553 -0.00541 1.69102 A12 1.70990 -0.00012 0.00000 0.00058 0.00064 1.71054 A13 2.06331 -0.00037 0.00000 -0.00043 -0.00057 2.06274 A14 2.10497 0.00057 0.00000 0.00248 0.00256 2.10754 A15 2.10218 -0.00017 0.00000 -0.00192 -0.00185 2.10034 A16 2.06547 -0.00007 0.00000 -0.00204 -0.00211 2.06336 A17 2.10193 -0.00035 0.00000 -0.00175 -0.00170 2.10022 A18 2.10352 0.00044 0.00000 0.00340 0.00342 2.10694 A19 2.10033 0.00021 0.00000 -0.00482 -0.00492 2.09541 A20 2.09514 -0.00012 0.00000 -0.00143 -0.00144 2.09370 A21 1.68009 0.00022 0.00000 0.00671 0.00686 1.68695 A22 2.02841 -0.00007 0.00000 -0.00001 -0.00004 2.02837 A23 1.64160 -0.00013 0.00000 0.01140 0.01111 1.65271 A24 1.71245 -0.00013 0.00000 -0.00104 -0.00093 1.71151 A25 1.98292 0.00015 0.00000 0.00007 -0.00040 1.98252 A26 1.90836 -0.00067 0.00000 -0.00489 -0.00482 1.90354 A27 1.91895 0.00000 0.00000 -0.00113 -0.00072 1.91823 A28 1.87708 0.00040 0.00000 -0.00067 -0.00047 1.87661 A29 1.91674 -0.00001 0.00000 0.00433 0.00423 1.92098 A30 1.85498 0.00014 0.00000 0.00239 0.00226 1.85724 A31 1.71395 0.00035 0.00000 0.02314 0.02281 1.73676 A32 1.77525 0.00043 0.00000 -0.02285 -0.02310 1.75215 A33 1.90375 -0.00035 0.00000 -0.00103 -0.00106 1.90269 A34 2.35075 0.00014 0.00000 0.00120 0.00121 2.35197 A35 2.02867 0.00022 0.00000 -0.00019 -0.00018 2.02848 A36 1.73317 -0.00019 0.00000 0.00673 0.00682 1.73999 A37 1.88708 -0.00021 0.00000 -0.00726 -0.00733 1.87975 A38 1.55959 0.00009 0.00000 -0.00875 -0.00880 1.55079 A39 1.86552 0.00045 0.00000 0.00213 0.00214 1.86766 A40 2.10282 0.00012 0.00000 0.00045 0.00062 2.10344 A41 2.19819 -0.00042 0.00000 0.00274 0.00253 2.20072 A42 1.86880 -0.00025 0.00000 0.00664 0.00647 1.87527 A43 1.76388 -0.00003 0.00000 -0.01330 -0.01318 1.75070 A44 1.52681 0.00021 0.00000 0.01766 0.01771 1.54452 A45 1.86902 0.00014 0.00000 -0.00174 -0.00169 1.86733 A46 2.20800 -0.00030 0.00000 -0.00442 -0.00473 2.20327 A47 2.10198 0.00018 0.00000 -0.00031 -0.00013 2.10185 A48 1.90264 -0.00022 0.00000 0.00023 0.00018 1.90282 A49 2.35291 0.00003 0.00000 -0.00092 -0.00090 2.35201 A50 2.02762 0.00019 0.00000 0.00068 0.00070 2.02832 A51 1.88379 -0.00002 0.00000 0.00046 0.00044 1.88423 A52 1.83885 0.00004 0.00000 -0.00737 -0.00802 1.83084 A53 1.81620 -0.00018 0.00000 0.00214 0.00141 1.81761 D1 0.61782 -0.00022 0.00000 -0.04053 -0.04070 0.57712 D2 -2.92623 0.00004 0.00000 -0.02677 -0.02682 -2.95304 D3 -1.15180 -0.00030 0.00000 -0.03074 -0.03081 -1.18261 D4 2.78446 -0.00030 0.00000 -0.04653 -0.04654 2.73791 D5 -0.75959 -0.00004 0.00000 -0.03276 -0.03267 -0.79225 D6 1.01483 -0.00038 0.00000 -0.03673 -0.03666 0.97818 D7 -1.48697 0.00013 0.00000 -0.04194 -0.04199 -1.52896 D8 1.25217 0.00039 0.00000 -0.02817 -0.02811 1.22406 D9 3.02659 0.00005 0.00000 -0.03214 -0.03210 2.99449 D10 -0.07525 0.00009 0.00000 0.05511 0.05508 -0.02017 D11 -2.17217 -0.00004 0.00000 0.05938 0.05934 -2.11283 D12 2.08073 0.00018 0.00000 0.05996 0.05979 2.14052 D13 -2.23999 0.00002 0.00000 0.05708 0.05729 -2.18270 D14 1.94628 -0.00011 0.00000 0.06135 0.06154 2.00782 D15 -0.08401 0.00011 0.00000 0.06193 0.06200 -0.02202 D16 2.00753 0.00034 0.00000 0.06273 0.06274 2.07026 D17 -0.08939 0.00021 0.00000 0.06700 0.06699 -0.02240 D18 -2.11968 0.00042 0.00000 0.06758 0.06745 -2.05224 D19 -0.63977 0.00029 0.00000 0.03470 0.03509 -0.60468 D20 1.55814 0.00047 0.00000 0.03365 0.03371 1.59185 D21 -2.65858 -0.00031 0.00000 0.02587 0.02610 -2.63248 D22 -0.59940 0.00045 0.00000 0.00922 0.00937 -0.59003 D23 2.71211 0.00031 0.00000 0.00848 0.00860 2.72071 D24 2.95917 0.00015 0.00000 -0.00494 -0.00491 2.95427 D25 -0.01251 0.00000 0.00000 -0.00568 -0.00567 -0.01818 D26 1.15199 0.00017 0.00000 -0.00201 -0.00215 1.14984 D27 -1.81970 0.00002 0.00000 -0.00275 -0.00291 -1.82261 D28 3.07820 0.00017 0.00000 -0.01523 -0.01522 3.06298 D29 1.13557 -0.00017 0.00000 -0.01815 -0.01814 1.11744 D30 -1.09640 0.00029 0.00000 -0.01580 -0.01567 -1.11207 D31 0.97348 0.00005 0.00000 -0.02015 -0.02009 0.95338 D32 -0.96915 -0.00029 0.00000 -0.02307 -0.02301 -0.99216 D33 3.08206 0.00017 0.00000 -0.02073 -0.02053 3.06152 D34 -1.15147 0.00011 0.00000 -0.01831 -0.01833 -1.16980 D35 -3.09410 -0.00023 0.00000 -0.02123 -0.02125 -3.11535 D36 0.95711 0.00023 0.00000 -0.01889 -0.01877 0.93833 D37 -0.00852 0.00000 0.00000 0.00512 0.00509 -0.00343 D38 -2.98336 -0.00017 0.00000 0.00744 0.00737 -2.97599 D39 2.96345 0.00023 0.00000 0.00630 0.00630 2.96974 D40 -0.01139 0.00005 0.00000 0.00862 0.00858 -0.00282 D41 0.57261 -0.00023 0.00000 0.01224 0.01203 0.58464 D42 -2.94573 -0.00020 0.00000 -0.00686 -0.00696 -2.95270 D43 -1.14540 -0.00025 0.00000 -0.00429 -0.00418 -1.14958 D44 -2.73589 -0.00013 0.00000 0.00941 0.00923 -2.72666 D45 0.02895 -0.00011 0.00000 -0.00969 -0.00976 0.01919 D46 1.82929 -0.00015 0.00000 -0.00712 -0.00698 1.82230 D47 -0.50258 0.00017 0.00000 -0.04413 -0.04406 -0.54663 D48 1.61195 -0.00030 0.00000 -0.05072 -0.05071 1.56125 D49 -2.65975 0.00008 0.00000 -0.04600 -0.04607 -2.70583 D50 3.00194 0.00016 0.00000 -0.02548 -0.02551 2.97642 D51 -1.16672 -0.00031 0.00000 -0.03208 -0.03216 -1.19888 D52 0.84476 0.00007 0.00000 -0.02736 -0.02753 0.81723 D53 1.23723 0.00038 0.00000 -0.03019 -0.03020 1.20704 D54 -2.93142 -0.00009 0.00000 -0.03678 -0.03685 -2.96827 D55 -0.91994 0.00029 0.00000 -0.03206 -0.03221 -0.95216 D56 1.03572 0.00014 0.00000 -0.01966 -0.01973 1.01599 D57 -0.91758 0.00009 0.00000 -0.01452 -0.01459 -0.93217 D58 -3.02129 -0.00014 0.00000 -0.01690 -0.01704 -3.03832 D59 -1.07868 -0.00008 0.00000 -0.01771 -0.01778 -1.09646 D60 -3.03198 -0.00013 0.00000 -0.01258 -0.01264 -3.04462 D61 1.14750 -0.00036 0.00000 -0.01496 -0.01508 1.13242 D62 -3.12467 0.00004 0.00000 -0.01979 -0.01980 3.13871 D63 1.20521 -0.00002 0.00000 -0.01465 -0.01466 1.19055 D64 -0.89849 -0.00024 0.00000 -0.01703 -0.01711 -0.91560 D65 -1.64861 -0.00044 0.00000 0.02725 0.02737 -1.62124 D66 0.54555 -0.00026 0.00000 0.02960 0.02935 0.57490 D67 2.57103 0.00028 0.00000 0.03229 0.03218 2.60320 D68 -0.27078 -0.00017 0.00000 -0.05658 -0.05681 -0.32759 D69 0.43231 -0.00013 0.00000 -0.05667 -0.05632 0.37600 D70 -1.94922 0.00013 0.00000 0.00277 0.00281 -1.94642 D71 0.01041 -0.00004 0.00000 -0.00183 -0.00182 0.00860 D72 2.67982 0.00011 0.00000 0.00893 0.00894 2.68876 D73 1.19912 0.00014 0.00000 0.00725 0.00728 1.20640 D74 -3.12443 -0.00003 0.00000 0.00266 0.00265 -3.12178 D75 -0.45502 0.00012 0.00000 0.01342 0.01341 -0.44161 D76 -0.00618 0.00004 0.00000 -0.00387 -0.00387 -0.01005 D77 3.13006 0.00003 0.00000 -0.00741 -0.00740 3.12266 D78 -0.03867 0.00000 0.00000 0.02492 0.02489 -0.01378 D79 1.84145 -0.00008 0.00000 0.01199 0.01203 1.85348 D80 -1.78042 0.00006 0.00000 -0.00178 -0.00160 -1.78203 D81 -1.89025 0.00011 0.00000 0.01939 0.01930 -1.87095 D82 -0.01013 0.00003 0.00000 0.00646 0.00644 -0.00369 D83 2.65118 0.00017 0.00000 -0.00732 -0.00719 2.64399 D84 1.75677 -0.00026 0.00000 0.00868 0.00844 1.76521 D85 -2.64630 -0.00034 0.00000 -0.00425 -0.00442 -2.65072 D86 0.01501 -0.00020 0.00000 -0.01803 -0.01805 -0.00304 D87 0.63584 0.00037 0.00000 0.02958 0.02940 0.66523 D88 2.38864 0.00022 0.00000 0.03224 0.03215 2.42079 D89 -1.32055 0.00069 0.00000 0.04482 0.04482 -1.27573 D90 1.95985 -0.00025 0.00000 -0.00783 -0.00789 1.95196 D91 -1.18859 -0.00031 0.00000 -0.01050 -0.01058 -1.19917 D92 0.00672 -0.00001 0.00000 -0.00910 -0.00907 -0.00235 D93 3.14146 -0.00006 0.00000 -0.01177 -0.01176 3.12970 D94 -2.68959 0.00002 0.00000 0.00499 0.00508 -2.68451 D95 0.44515 -0.00004 0.00000 0.00233 0.00240 0.44755 D96 -0.71727 -0.00003 0.00000 0.02749 0.02759 -0.68968 D97 1.19309 -0.00025 0.00000 0.04852 0.04833 1.24142 D98 -2.48627 -0.00013 0.00000 0.03254 0.03244 -2.45383 D99 -0.00016 -0.00002 0.00000 0.00791 0.00790 0.00775 D100 -3.13633 0.00003 0.00000 0.01002 0.01003 -3.12630 Item Value Threshold Converged? Maximum Force 0.004682 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.105511 0.001800 NO RMS Displacement 0.021175 0.001200 NO Predicted change in Energy=-1.841557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390218 0.818637 0.486672 2 6 0 -1.264197 1.379793 -0.313176 3 6 0 -0.812717 0.702700 -1.444204 4 6 0 -0.852480 -0.693954 -1.437023 5 6 0 -1.337303 -1.333359 -0.298219 6 6 0 -2.421827 -0.703128 0.507342 7 1 0 -1.084947 2.462898 -0.212070 8 1 0 -2.354390 1.215369 1.535817 9 1 0 -3.348623 1.199984 0.034809 10 1 0 -0.364954 -1.268085 -2.239648 11 1 0 -1.218146 -2.423566 -0.186130 12 1 0 -3.404956 -1.056289 0.087344 13 1 0 -2.378661 -1.071935 1.566601 14 1 0 -0.291321 1.239932 -2.251060 15 6 0 1.485924 1.106331 0.265162 16 6 0 0.279391 0.692182 1.033945 17 6 0 0.253111 -0.715893 1.032282 18 6 0 1.440728 -1.172453 0.257930 19 8 0 2.155755 -0.045327 -0.193428 20 1 0 -0.136295 1.342959 1.807361 21 1 0 -0.183527 -1.354876 1.804068 22 8 0 1.903579 -2.260870 -0.043655 23 8 0 1.993584 2.177456 -0.026102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490831 0.000000 3 C 2.496043 1.393382 0.000000 4 C 2.890185 2.394362 1.397238 0.000000 5 C 2.521065 2.714178 2.394579 1.393114 0.000000 6 C 1.522233 2.520300 2.893806 2.498697 1.490742 7 H 2.212593 1.102483 2.165770 3.394151 3.805611 8 H 1.122223 2.152749 3.394128 3.839144 3.300632 9 H 1.126120 2.120909 2.977514 3.461794 3.251791 10 H 3.986091 3.395761 2.171915 1.100688 2.172295 11 H 3.512591 3.805759 3.394210 2.165641 1.102412 12 H 2.168987 3.267685 3.487031 2.995015 2.121466 13 H 2.177301 3.284290 3.829680 3.390259 2.151819 14 H 3.475347 2.172888 1.100676 2.171973 3.395510 15 C 3.893110 2.823547 2.892853 3.406845 3.773606 16 C 2.728060 2.161066 2.708142 3.050933 2.913963 17 C 3.104780 2.916227 3.046535 2.705602 2.163542 18 C 4.323530 3.762545 3.389908 2.891476 2.837720 19 O 4.677055 3.706937 3.306934 3.319145 3.724442 20 H 2.664451 2.402123 3.382329 3.897174 3.610896 21 H 3.365884 3.623394 3.896250 3.374757 2.398182 22 O 5.310490 4.833412 4.257059 3.463028 3.380591 23 O 4.618121 3.366275 3.472930 4.282029 4.847131 6 7 8 9 10 6 C 0.000000 7 H 3.511199 0.000000 8 H 2.177829 2.494578 0.000000 9 H 2.168888 2.603868 1.800489 0.000000 10 H 3.477909 4.306936 4.937564 4.490746 0.000000 11 H 2.211257 4.888348 4.183061 4.209259 2.505994 12 H 1.125906 4.225727 2.891746 2.257588 3.834236 13 H 1.122458 4.163221 2.287640 2.906687 4.310571 14 H 3.990402 2.506585 4.312458 3.817576 2.509123 15 C 4.313155 2.945743 4.046537 4.840937 3.916334 16 C 3.085576 2.559181 2.731740 3.797186 3.869656 17 C 2.725989 3.666541 3.283654 4.199765 3.375270 18 C 3.898949 4.451485 4.662361 5.349405 3.083428 19 O 4.677396 4.098011 4.992099 5.648104 3.469312 20 H 3.331692 2.496458 2.238294 3.671706 4.821630 21 H 2.667632 4.410529 3.375021 4.435698 4.048714 22 O 4.630259 5.592284 5.719202 6.290413 3.309720 23 O 5.298884 3.097324 4.719118 5.431237 4.725911 11 12 13 14 15 11 H 0.000000 12 H 2.593525 0.000000 13 H 2.499153 1.800479 0.000000 14 H 4.306292 4.520563 4.927093 0.000000 15 C 4.469433 5.350631 4.623159 3.083476 0.000000 16 C 3.665936 4.186600 3.234358 3.378905 1.489385 17 C 2.562278 3.793446 2.708964 3.860310 2.329979 18 C 2.971883 4.850078 4.038621 3.887754 2.279244 19 O 4.127867 5.658833 4.971173 3.445856 1.409006 20 H 4.396717 4.404429 3.304222 4.062687 2.250770 21 H 2.484637 3.662499 2.225997 4.815465 3.348558 22 O 3.129207 5.445064 4.726952 4.684638 3.407029 23 O 5.613396 6.293982 5.675541 3.324181 1.220599 16 17 18 19 20 16 C 0.000000 17 C 1.408321 0.000000 18 C 2.329757 1.489464 0.000000 19 O 2.360320 2.360526 1.409043 0.000000 20 H 1.092922 2.234113 3.348886 3.344248 0.000000 21 H 2.235582 1.092979 2.249894 3.343225 2.698251 22 O 3.538322 2.503725 1.220588 2.234872 4.535960 23 O 2.503636 3.538487 3.407083 2.234964 2.931613 21 22 23 21 H 0.000000 22 O 2.931027 0.000000 23 O 4.535052 4.439273 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 -2.401739 -0.771956 -0.503361 2 6 0 -1.295640 -1.354455 0.308931 3 6 0 -0.840778 -0.683673 1.442363 4 6 0 -0.850788 0.713481 1.430857 5 6 0 -1.310940 1.359581 0.285614 6 6 0 -2.400808 0.750067 -0.528628 7 1 0 -1.138479 -2.441420 0.212622 8 1 0 -2.364257 -1.172532 -1.550986 9 1 0 -3.372332 -1.131514 -0.059724 10 1 0 -0.358918 1.279565 2.236542 11 1 0 -1.167574 2.446669 0.171608 12 1 0 -3.380208 1.125278 -0.119167 13 1 0 -2.339629 1.114668 -1.588456 14 1 0 -0.338700 -1.229403 2.255742 15 6 0 1.465105 -1.141157 -0.243522 16 6 0 0.275096 -0.703829 -1.025116 17 6 0 0.278722 0.704485 -1.027680 18 6 0 1.468268 1.138085 -0.243157 19 8 0 2.154812 -0.002587 0.218281 20 1 0 -0.146864 -1.347978 -1.800681 21 1 0 -0.136796 1.350250 -1.805457 22 8 0 1.951216 2.217344 0.059824 23 8 0 1.947069 -2.221925 0.055664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576391 0.8582112 0.6511056 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 468.6276015345 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003709 -0.000838 -0.000056 Ang= -0.44 deg. 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) = -0.514960405910E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177285 0.000469614 -0.000206231 2 6 -0.000107203 0.000010829 -0.000014082 3 6 -0.000099027 0.000007046 0.000170643 4 6 -0.000086348 0.000009012 0.000147255 5 6 0.000125558 0.000065863 0.000112917 6 6 0.000083413 -0.000454813 -0.000114266 7 1 -0.000060901 -0.000091089 0.000049853 8 1 0.000124969 0.000050241 0.000079282 9 1 0.000008826 0.000124207 -0.000059069 10 1 -0.000018717 0.000016122 0.000034195 11 1 -0.000025712 0.000030284 -0.000032857 12 1 -0.000062237 -0.000091354 -0.000110863 13 1 -0.000003769 -0.000125299 0.000028805 14 1 -0.000034717 -0.000019860 0.000048854 15 6 0.000040189 -0.000067975 0.000105618 16 6 0.000224837 0.000207716 -0.000043890 17 6 0.000034747 -0.000314503 -0.000190244 18 6 -0.000045825 0.000012533 -0.000042480 19 8 -0.000121729 -0.000012840 0.000051891 20 1 -0.000080594 0.000057993 -0.000070638 21 1 -0.000001433 0.000098660 0.000026661 22 8 -0.000002587 0.000077472 0.000063575 23 8 -0.000069026 -0.000059858 -0.000034931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469614 RMS 0.000123804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536630 RMS 0.000067486 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 11 12 13 14 15 16 17 21 22 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06844 0.00072 0.00241 0.00798 0.01122 Eigenvalues --- 0.01471 0.01993 0.02097 0.02285 0.02425 Eigenvalues --- 0.02689 0.03000 0.03315 0.03450 0.03567 Eigenvalues --- 0.03594 0.03832 0.03968 0.04199 0.04849 Eigenvalues --- 0.04996 0.05303 0.05651 0.06587 0.06653 Eigenvalues --- 0.06922 0.07406 0.07560 0.07863 0.08847 Eigenvalues --- 0.09446 0.10908 0.11315 0.14052 0.15657 Eigenvalues --- 0.15680 0.16954 0.20418 0.24979 0.25091 Eigenvalues --- 0.26273 0.26611 0.29312 0.29553 0.30852 Eigenvalues --- 0.30888 0.31332 0.31881 0.33221 0.33342 Eigenvalues --- 0.33402 0.33463 0.33580 0.33670 0.34786 Eigenvalues --- 0.38006 0.42862 0.43934 0.45078 0.53067 Eigenvalues --- 0.62761 0.95573 1.04878 Eigenvectors required to have negative eigenvalues: R7 R14 D83 D85 D41 1 0.55761 0.53612 0.13316 -0.13193 -0.12126 R5 D72 D80 R22 D47 1 -0.12008 0.11568 0.11565 -0.11522 0.11491 RFO step: Lambda0=1.900332185D-08 Lambda=-2.49849250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01245594 RMS(Int)= 0.00013399 Iteration 2 RMS(Cart)= 0.00014272 RMS(Int)= 0.00004408 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81726 -0.00031 0.00000 -0.00214 -0.00216 2.81511 R2 2.87660 0.00054 0.00000 0.00260 0.00261 2.87921 R3 2.12069 0.00009 0.00000 0.00066 0.00068 2.12137 R4 2.12806 0.00006 0.00000 -0.00007 -0.00007 2.12798 R5 2.63311 -0.00020 0.00000 -0.00121 -0.00118 2.63193 R6 2.08339 -0.00009 0.00000 -0.00062 -0.00062 2.08277 R7 4.08382 -0.00001 0.00000 0.00438 0.00437 4.08819 R8 2.64040 0.00000 0.00000 0.00073 0.00078 2.64117 R9 2.07998 -0.00006 0.00000 -0.00011 -0.00011 2.07987 R10 2.63260 -0.00018 0.00000 -0.00036 -0.00034 2.63227 R11 2.08000 -0.00004 0.00000 -0.00005 -0.00005 2.07995 R12 2.81709 -0.00019 0.00000 -0.00080 -0.00083 2.81627 R13 2.08326 -0.00004 0.00000 -0.00017 -0.00017 2.08309 R14 4.08850 -0.00008 0.00000 -0.00371 -0.00372 4.08478 R15 2.12765 0.00012 0.00000 0.00095 0.00095 2.12861 R16 2.12114 0.00007 0.00000 0.00001 0.00004 2.12118 R17 4.22976 -0.00005 0.00000 -0.02394 -0.02394 4.20582 R18 4.20652 0.00002 0.00000 0.02539 0.02542 4.23194 R19 2.81453 -0.00014 0.00000 -0.00083 -0.00083 2.81370 R20 2.66264 -0.00008 0.00000 -0.00021 -0.00020 2.66243 R21 2.30660 -0.00007 0.00000 -0.00013 -0.00013 2.30646 R22 2.66134 0.00020 0.00000 0.00036 0.00030 2.66164 R23 2.06532 0.00001 0.00000 0.00001 -0.00002 2.06530 R24 2.81468 -0.00013 0.00000 -0.00068 -0.00068 2.81400 R25 2.06543 -0.00002 0.00000 -0.00023 -0.00026 2.06517 R26 2.66270 -0.00010 0.00000 -0.00063 -0.00062 2.66208 R27 2.30658 -0.00009 0.00000 -0.00014 -0.00014 2.30643 A1 1.98150 -0.00002 0.00000 0.00069 0.00057 1.98207 A2 1.92239 -0.00002 0.00000 -0.00206 -0.00209 1.92030 A3 1.87556 -0.00006 0.00000 -0.00028 -0.00022 1.87534 A4 1.91918 0.00002 0.00000 0.00031 0.00042 1.91960 A5 1.90319 0.00007 0.00000 0.00118 0.00119 1.90439 A6 1.85728 0.00001 0.00000 0.00016 0.00013 1.85741 A7 2.09130 -0.00004 0.00000 0.00261 0.00259 2.09389 A8 2.03017 -0.00002 0.00000 -0.00163 -0.00162 2.02855 A9 1.65618 0.00007 0.00000 -0.00251 -0.00261 1.65358 A10 2.09342 0.00006 0.00000 0.00078 0.00078 2.09420 A11 1.69102 -0.00006 0.00000 -0.00289 -0.00285 1.68818 A12 1.71054 -0.00001 0.00000 0.00094 0.00097 1.71151 A13 2.06274 0.00009 0.00000 0.00105 0.00101 2.06375 A14 2.10754 -0.00005 0.00000 -0.00072 -0.00071 2.10683 A15 2.10034 -0.00003 0.00000 -0.00039 -0.00037 2.09997 A16 2.06336 0.00006 0.00000 -0.00033 -0.00037 2.06299 A17 2.10022 -0.00002 0.00000 0.00008 0.00010 2.10032 A18 2.10694 -0.00004 0.00000 0.00035 0.00038 2.10732 A19 2.09541 -0.00006 0.00000 -0.00378 -0.00380 2.09161 A20 2.09370 0.00005 0.00000 0.00060 0.00061 2.09430 A21 1.68695 -0.00004 0.00000 0.00195 0.00199 1.68894 A22 2.02837 0.00000 0.00000 0.00109 0.00110 2.02947 A23 1.65271 0.00007 0.00000 0.00426 0.00417 1.65688 A24 1.71151 0.00000 0.00000 -0.00082 -0.00079 1.71072 A25 1.98252 -0.00005 0.00000 -0.00031 -0.00043 1.98209 A26 1.90354 0.00006 0.00000 0.00035 0.00035 1.90389 A27 1.91823 0.00003 0.00000 0.00089 0.00102 1.91925 A28 1.87661 -0.00003 0.00000 -0.00224 -0.00216 1.87444 A29 1.92098 -0.00002 0.00000 0.00086 0.00080 1.92178 A30 1.85724 0.00001 0.00000 0.00042 0.00040 1.85764 A31 1.73676 -0.00002 0.00000 0.01234 0.01224 1.74900 A32 1.75215 -0.00004 0.00000 -0.01263 -0.01275 1.73940 A33 1.90269 0.00001 0.00000 -0.00002 -0.00003 1.90266 A34 2.35197 -0.00001 0.00000 0.00012 0.00012 2.35209 A35 2.02848 0.00000 0.00000 -0.00009 -0.00008 2.02840 A36 1.73999 0.00004 0.00000 0.00674 0.00679 1.74678 A37 1.87975 -0.00001 0.00000 -0.00287 -0.00293 1.87682 A38 1.55079 -0.00005 0.00000 -0.00466 -0.00466 1.54613 A39 1.86766 -0.00004 0.00000 -0.00023 -0.00022 1.86745 A40 2.10344 0.00000 0.00000 -0.00027 -0.00023 2.10321 A41 2.20072 0.00006 0.00000 0.00134 0.00129 2.20201 A42 1.87527 0.00000 0.00000 0.00331 0.00327 1.87854 A43 1.75070 0.00002 0.00000 -0.00664 -0.00660 1.74410 A44 1.54452 -0.00001 0.00000 0.00349 0.00348 1.54800 A45 1.86733 -0.00002 0.00000 0.00020 0.00021 1.86754 A46 2.20327 0.00001 0.00000 -0.00129 -0.00133 2.20194 A47 2.10185 0.00001 0.00000 0.00063 0.00067 2.10252 A48 1.90282 0.00000 0.00000 -0.00025 -0.00026 1.90256 A49 2.35201 0.00000 0.00000 -0.00003 -0.00003 2.35199 A50 2.02832 0.00000 0.00000 0.00028 0.00028 2.02860 A51 1.88423 0.00006 0.00000 0.00031 0.00031 1.88453 A52 1.83084 0.00001 0.00000 -0.00648 -0.00667 1.82416 A53 1.81761 0.00002 0.00000 0.00823 0.00802 1.82563 D1 0.57712 -0.00001 0.00000 -0.02183 -0.02186 0.55526 D2 -2.95304 -0.00001 0.00000 -0.01691 -0.01691 -2.96995 D3 -1.18261 0.00002 0.00000 -0.01746 -0.01747 -1.20008 D4 2.73791 -0.00001 0.00000 -0.02250 -0.02250 2.71541 D5 -0.79225 -0.00001 0.00000 -0.01758 -0.01755 -0.80980 D6 0.97818 0.00002 0.00000 -0.01813 -0.01811 0.96007 D7 -1.52896 -0.00004 0.00000 -0.02355 -0.02356 -1.55251 D8 1.22406 -0.00004 0.00000 -0.01863 -0.01861 1.20546 D9 2.99449 -0.00001 0.00000 -0.01918 -0.01917 2.97533 D10 -0.02017 0.00002 0.00000 0.02948 0.02948 0.00932 D11 -2.11283 0.00005 0.00000 0.03227 0.03226 -2.08057 D12 2.14052 -0.00001 0.00000 0.03107 0.03100 2.17152 D13 -2.18270 0.00005 0.00000 0.03144 0.03149 -2.15121 D14 2.00782 0.00007 0.00000 0.03423 0.03427 2.04209 D15 -0.02202 0.00001 0.00000 0.03302 0.03301 0.01100 D16 2.07026 -0.00002 0.00000 0.03039 0.03041 2.10067 D17 -0.02240 0.00001 0.00000 0.03319 0.03319 0.01079 D18 -2.05224 -0.00005 0.00000 0.03198 0.03193 -2.02031 D19 -0.60468 0.00000 0.00000 0.01855 0.01863 -0.58605 D20 1.59185 -0.00003 0.00000 0.01819 0.01816 1.61001 D21 -2.63248 0.00007 0.00000 0.01984 0.01987 -2.61261 D22 -0.59003 -0.00005 0.00000 0.00320 0.00325 -0.58678 D23 2.72071 -0.00003 0.00000 0.00364 0.00369 2.72440 D24 2.95427 -0.00003 0.00000 -0.00139 -0.00137 2.95289 D25 -0.01818 -0.00001 0.00000 -0.00094 -0.00093 -0.01911 D26 1.14984 0.00000 0.00000 -0.00091 -0.00096 1.14888 D27 -1.82261 0.00001 0.00000 -0.00047 -0.00052 -1.82312 D28 3.06298 -0.00003 0.00000 -0.01049 -0.01049 3.05249 D29 1.11744 0.00000 0.00000 -0.01212 -0.01212 1.10532 D30 -1.11207 -0.00003 0.00000 -0.01111 -0.01108 -1.12315 D31 0.95338 0.00001 0.00000 -0.01218 -0.01216 0.94122 D32 -0.99216 0.00004 0.00000 -0.01381 -0.01379 -1.00595 D33 3.06152 0.00001 0.00000 -0.01280 -0.01275 3.04877 D34 -1.16980 -0.00004 0.00000 -0.01251 -0.01251 -1.18232 D35 -3.11535 -0.00001 0.00000 -0.01414 -0.01414 -3.12949 D36 0.93833 -0.00004 0.00000 -0.01313 -0.01310 0.92523 D37 -0.00343 0.00001 0.00000 0.00501 0.00501 0.00158 D38 -2.97599 0.00001 0.00000 0.00428 0.00428 -2.97171 D39 2.96974 -0.00001 0.00000 0.00453 0.00454 2.97428 D40 -0.00282 -0.00001 0.00000 0.00380 0.00380 0.00099 D41 0.58464 0.00003 0.00000 0.00434 0.00429 0.58893 D42 -2.95270 -0.00001 0.00000 -0.00143 -0.00144 -2.95414 D43 -1.14958 -0.00002 0.00000 -0.00104 -0.00099 -1.15057 D44 -2.72666 0.00003 0.00000 0.00504 0.00499 -2.72167 D45 0.01919 -0.00001 0.00000 -0.00073 -0.00073 0.01845 D46 1.82230 -0.00002 0.00000 -0.00034 -0.00028 1.82202 D47 -0.54663 -0.00002 0.00000 -0.02268 -0.02263 -0.56927 D48 1.56125 0.00000 0.00000 -0.02398 -0.02397 1.53728 D49 -2.70583 -0.00002 0.00000 -0.02428 -0.02427 -2.73010 D50 2.97642 0.00001 0.00000 -0.01706 -0.01705 2.95937 D51 -1.19888 0.00003 0.00000 -0.01837 -0.01839 -1.21727 D52 0.81723 0.00001 0.00000 -0.01866 -0.01869 0.79854 D53 1.20704 -0.00003 0.00000 -0.01854 -0.01853 1.18851 D54 -2.96827 -0.00001 0.00000 -0.01985 -0.01986 -2.98813 D55 -0.95216 -0.00003 0.00000 -0.02014 -0.02017 -0.97232 D56 1.01599 -0.00007 0.00000 -0.01414 -0.01416 1.00182 D57 -0.93217 -0.00005 0.00000 -0.01270 -0.01272 -0.94490 D58 -3.03832 -0.00006 0.00000 -0.01351 -0.01357 -3.05189 D59 -1.09646 -0.00001 0.00000 -0.01140 -0.01140 -1.10786 D60 -3.04462 0.00000 0.00000 -0.00996 -0.00996 -3.05458 D61 1.13242 0.00000 0.00000 -0.01077 -0.01081 1.12161 D62 3.13871 -0.00003 0.00000 -0.01325 -0.01324 3.12547 D63 1.19055 -0.00001 0.00000 -0.01180 -0.01180 1.17875 D64 -0.91560 -0.00002 0.00000 -0.01261 -0.01264 -0.92824 D65 -1.62124 0.00006 0.00000 0.01968 0.01967 -1.60157 D66 0.57490 0.00001 0.00000 0.02052 0.02041 0.59531 D67 2.60320 -0.00003 0.00000 0.01855 0.01849 2.62169 D68 -0.32759 -0.00002 0.00000 -0.02990 -0.02997 -0.35756 D69 0.37600 -0.00004 0.00000 -0.03207 -0.03202 0.34398 D70 -1.94642 0.00000 0.00000 -0.00310 -0.00307 -1.94949 D71 0.00860 0.00000 0.00000 -0.00361 -0.00362 0.00498 D72 2.68876 0.00003 0.00000 -0.00162 -0.00162 2.68713 D73 1.20640 -0.00004 0.00000 -0.00488 -0.00485 1.20155 D74 -3.12178 -0.00004 0.00000 -0.00539 -0.00540 -3.12717 D75 -0.44161 0.00000 0.00000 -0.00339 -0.00340 -0.44502 D76 -0.01005 0.00000 0.00000 0.00155 0.00156 -0.00850 D77 3.12266 0.00003 0.00000 0.00295 0.00296 3.12562 D78 -0.01378 0.00002 0.00000 0.01642 0.01642 0.00265 D79 1.85348 0.00003 0.00000 0.01039 0.01043 1.86390 D80 -1.78203 0.00002 0.00000 0.00971 0.00978 -1.77224 D81 -1.87095 -0.00001 0.00000 0.01009 0.01007 -1.86088 D82 -0.00369 0.00001 0.00000 0.00407 0.00407 0.00038 D83 2.64399 0.00000 0.00000 0.00338 0.00343 2.64742 D84 1.76521 -0.00002 0.00000 0.00854 0.00849 1.77370 D85 -2.65072 -0.00001 0.00000 0.00252 0.00249 -2.64823 D86 -0.00304 -0.00002 0.00000 0.00183 0.00184 -0.00119 D87 0.66523 -0.00004 0.00000 0.01480 0.01474 0.67997 D88 2.42079 -0.00002 0.00000 0.01985 0.01985 2.44064 D89 -1.27573 -0.00001 0.00000 0.02168 0.02171 -1.25401 D90 1.95196 -0.00001 0.00000 -0.00226 -0.00228 1.94968 D91 -1.19917 -0.00002 0.00000 -0.00227 -0.00229 -1.20146 D92 -0.00235 -0.00001 0.00000 -0.00327 -0.00327 -0.00562 D93 3.12970 -0.00003 0.00000 -0.00328 -0.00328 3.12643 D94 -2.68451 0.00000 0.00000 -0.00199 -0.00199 -2.68650 D95 0.44755 -0.00002 0.00000 -0.00201 -0.00200 0.44555 D96 -0.68968 0.00005 0.00000 0.01610 0.01617 -0.67350 D97 1.24142 0.00005 0.00000 0.02267 0.02267 1.26409 D98 -2.45383 0.00004 0.00000 0.02169 0.02172 -2.43210 D99 0.00775 0.00001 0.00000 0.00099 0.00099 0.00873 D100 -3.12630 0.00002 0.00000 0.00101 0.00100 -3.12530 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.060808 0.001800 NO RMS Displacement 0.012455 0.001200 NO Predicted change in Energy=-1.274708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387297 0.813966 0.495759 2 6 0 -1.271278 1.381257 -0.311618 3 6 0 -0.818240 0.706977 -1.442935 4 6 0 -0.847538 -0.690348 -1.436106 5 6 0 -1.330235 -1.333072 -0.298486 6 6 0 -2.424825 -0.709183 0.497532 7 1 0 -1.098763 2.465104 -0.210320 8 1 0 -2.333228 1.197647 1.549351 9 1 0 -3.350233 1.206019 0.063203 10 1 0 -0.354463 -1.260707 -2.237996 11 1 0 -1.204838 -2.422447 -0.185997 12 1 0 -3.401648 -1.054043 0.055166 13 1 0 -2.401235 -1.091914 1.552481 14 1 0 -0.302575 1.247959 -2.250891 15 6 0 1.490292 1.102112 0.254814 16 6 0 0.283813 0.699883 1.029135 17 6 0 0.250270 -0.708173 1.037143 18 6 0 1.436400 -1.176358 0.268164 19 8 0 2.155385 -0.056270 -0.193291 20 1 0 -0.127407 1.359199 1.797674 21 1 0 -0.190741 -1.338298 1.813518 22 8 0 1.895423 -2.269245 -0.022602 23 8 0 2.000470 2.168441 -0.049077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489690 0.000000 3 C 2.496381 1.392758 0.000000 4 C 2.892390 2.394907 1.397649 0.000000 5 C 2.521503 2.715001 2.394515 1.392936 0.000000 6 C 1.523612 2.520979 2.889988 2.495424 1.490305 7 H 2.210231 1.102155 2.165420 3.394487 3.806244 8 H 1.122582 2.150501 3.389649 3.832069 3.290142 9 H 1.126081 2.119730 2.988057 3.479601 3.264690 10 H 3.988746 3.395800 2.172324 1.100663 2.172342 11 H 3.512459 3.806358 3.394502 2.165780 1.102323 12 H 2.170827 3.256332 3.466914 2.979873 2.119830 13 H 2.179274 3.296703 3.835936 3.392180 2.152040 14 H 3.475414 2.171850 1.100620 2.172072 3.395540 15 C 3.895738 2.832849 2.892716 3.396699 3.767178 16 C 2.726230 2.163376 2.706604 3.047968 2.915584 17 C 3.093018 2.915473 3.048795 2.706004 2.161573 18 C 4.316694 3.769491 3.399738 2.890867 2.828413 19 O 4.676329 3.717863 3.314604 3.311221 3.713601 20 H 2.664463 2.399591 3.377009 3.895710 3.617872 21 H 3.345681 3.616593 3.896331 3.378058 2.399798 22 O 5.302507 4.841249 4.270739 3.466229 3.370074 23 O 4.624278 3.375340 3.467542 4.267045 4.839048 6 7 8 9 10 6 C 0.000000 7 H 3.512206 0.000000 8 H 2.179613 2.495354 0.000000 9 H 2.170950 2.594075 1.800835 0.000000 10 H 3.474721 4.306637 4.929808 4.511640 0.000000 11 H 2.211528 4.888763 4.170105 4.222629 2.506687 12 H 1.126410 4.214043 2.905894 2.260662 3.819246 13 H 1.122479 4.178071 2.290574 2.898111 4.311089 14 H 3.985997 2.505851 4.309051 3.826880 2.509236 15 C 4.320629 2.962651 4.037853 4.845430 3.898735 16 C 3.099159 2.561986 2.714276 3.794139 3.863347 17 C 2.728976 3.666844 3.250995 4.192412 3.376023 18 C 3.896142 4.462762 4.635454 5.350663 3.081420 19 O 4.677804 4.116685 4.975616 5.654290 3.454102 20 H 3.353610 2.489698 2.225626 3.663122 4.816855 21 H 2.668096 4.402987 3.330323 4.418093 4.055563 22 O 4.622648 5.604860 5.689628 6.292991 3.314681 23 O 5.306857 3.117572 4.719995 5.437728 4.700652 11 12 13 14 15 11 H 0.000000 12 H 2.599359 0.000000 13 H 2.494793 1.801170 0.000000 14 H 4.306942 4.496818 4.934067 0.000000 15 C 4.458761 5.349761 4.652061 3.084509 0.000000 16 C 3.666275 4.196129 3.270155 3.376804 1.488943 17 C 2.559716 3.797421 2.728243 3.865651 2.329555 18 C 2.955527 4.844279 4.047721 3.904739 2.279146 19 O 4.109738 5.651363 4.988293 3.460678 1.408899 20 H 4.404163 4.425012 3.352368 4.053879 2.250213 21 H 2.490348 3.671856 2.239448 4.818781 3.348288 22 O 3.108341 5.435230 4.725280 4.708205 3.406926 23 O 5.600803 6.291117 5.707006 3.316517 1.220528 16 17 18 19 20 16 C 0.000000 17 C 1.408478 0.000000 18 C 2.329767 1.489104 0.000000 19 O 2.359846 2.359748 1.408715 0.000000 20 H 1.092909 2.234966 3.348722 3.343446 0.000000 21 H 2.234869 1.092843 2.249874 3.342931 2.698286 22 O 3.538242 2.503305 1.220512 2.234720 4.535510 23 O 2.503221 3.538076 3.406831 2.234756 2.931419 21 22 23 21 H 0.000000 22 O 2.930884 0.000000 23 O 4.535183 4.439008 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 -2.399902 -0.760705 -0.518886 2 6 0 -1.304964 -1.357960 0.295715 3 6 0 -0.847448 -0.700555 1.435133 4 6 0 -0.844642 0.697091 1.436087 5 6 0 -1.301561 1.357039 0.297683 6 6 0 -2.402489 0.762890 -0.512227 7 1 0 -1.156376 -2.444905 0.189801 8 1 0 -2.344552 -1.139674 -1.574115 9 1 0 -3.375671 -1.132927 -0.097716 10 1 0 -0.346328 1.251511 2.245878 11 1 0 -1.150156 2.443853 0.192670 12 1 0 -3.375343 1.127641 -0.077129 13 1 0 -2.360029 1.150828 -1.564681 14 1 0 -0.352081 -1.257718 2.244791 15 6 0 1.467577 -1.139196 -0.242978 16 6 0 0.278108 -0.705063 -1.026332 17 6 0 0.276926 0.703415 -1.026534 18 6 0 1.466056 1.139949 -0.243694 19 8 0 2.154724 0.001095 0.218066 20 1 0 -0.140736 -1.350481 -1.802512 21 1 0 -0.142069 1.347804 -1.803394 22 8 0 1.947202 2.220372 0.057696 23 8 0 1.950246 -2.218635 0.059564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577885 0.8584396 0.6510984 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 468.6470363708 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002601 0.000052 0.000183 Ang= -0.30 deg. 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) = -0.515011930902E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426316 -0.000534971 0.000364323 2 6 0.000335389 0.000053106 -0.000224223 3 6 0.000129989 -0.000385912 -0.000223441 4 6 0.000061716 0.000388101 -0.000142279 5 6 -0.000023844 0.000006735 -0.000049343 6 6 -0.000285501 0.000345295 0.000183986 7 1 0.000081521 0.000171125 -0.000023342 8 1 -0.000113370 -0.000146206 -0.000001726 9 1 -0.000075293 -0.000119203 0.000011449 10 1 0.000008008 0.000054452 0.000023799 11 1 0.000009161 -0.000027089 -0.000001298 12 1 0.000100673 0.000116488 0.000102620 13 1 0.000049804 0.000100686 -0.000058905 14 1 0.000026760 -0.000024780 -0.000022808 15 6 0.000003990 0.000077636 -0.000094406 16 6 -0.000082602 -0.000114229 0.000159649 17 6 -0.000022344 0.000044963 0.000163345 18 6 -0.000043221 -0.000007001 -0.000020981 19 8 0.000253007 0.000061034 -0.000163139 20 1 0.000001128 -0.000002225 0.000009000 21 1 -0.000150912 0.000002196 0.000031354 22 8 0.000083970 -0.000148057 -0.000020515 23 8 0.000078287 0.000087854 -0.000003119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534971 RMS 0.000161288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614365 RMS 0.000091080 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 17 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07008 0.00092 0.00160 0.00716 0.00847 Eigenvalues --- 0.01407 0.01971 0.02065 0.02267 0.02286 Eigenvalues --- 0.02677 0.02947 0.03152 0.03370 0.03544 Eigenvalues --- 0.03578 0.03801 0.03964 0.04124 0.04819 Eigenvalues --- 0.04988 0.05131 0.05529 0.06581 0.06665 Eigenvalues --- 0.06909 0.07311 0.07541 0.07908 0.08840 Eigenvalues --- 0.09409 0.10948 0.11312 0.14050 0.15657 Eigenvalues --- 0.15682 0.16949 0.20449 0.24976 0.25093 Eigenvalues --- 0.26293 0.26810 0.29339 0.29528 0.30863 Eigenvalues --- 0.30921 0.31336 0.32133 0.33190 0.33370 Eigenvalues --- 0.33427 0.33467 0.33583 0.33671 0.34770 Eigenvalues --- 0.38303 0.42862 0.44166 0.45118 0.53172 Eigenvalues --- 0.62967 0.95576 1.04905 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 R5 1 0.56058 0.53577 -0.13244 0.13192 -0.12030 D41 D95 R22 R10 D84 1 -0.12026 -0.11979 -0.11571 -0.11564 -0.11536 RFO step: Lambda0=1.615474386D-09 Lambda=-7.19555038D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00308681 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81511 0.00061 0.00000 0.00170 0.00170 2.81681 R2 2.87921 -0.00055 0.00000 -0.00126 -0.00125 2.87795 R3 2.12137 -0.00006 0.00000 -0.00025 -0.00025 2.12112 R4 2.12798 0.00002 0.00000 0.00014 0.00014 2.12812 R5 2.63193 0.00021 0.00000 0.00054 0.00054 2.63247 R6 2.08277 0.00018 0.00000 0.00044 0.00044 2.08321 R7 4.08819 0.00001 0.00000 -0.00176 -0.00176 4.08643 R8 2.64117 -0.00036 0.00000 -0.00093 -0.00093 2.64025 R9 2.07987 0.00002 0.00000 -0.00001 -0.00001 2.07986 R10 2.63227 0.00022 0.00000 0.00021 0.00021 2.63247 R11 2.07995 -0.00004 0.00000 -0.00011 -0.00011 2.07984 R12 2.81627 0.00022 0.00000 0.00048 0.00048 2.81675 R13 2.08309 0.00003 0.00000 0.00008 0.00008 2.08317 R14 4.08478 0.00005 0.00000 0.00120 0.00120 4.08598 R15 2.12861 -0.00016 0.00000 -0.00052 -0.00052 2.12809 R16 2.12118 -0.00009 0.00000 -0.00014 -0.00013 2.12104 R17 4.20582 0.00013 0.00000 0.01149 0.01149 4.21731 R18 4.23194 -0.00001 0.00000 -0.01207 -0.01207 4.21988 R19 2.81370 0.00026 0.00000 0.00063 0.00063 2.81433 R20 2.66243 0.00013 0.00000 0.00015 0.00015 2.66259 R21 2.30646 0.00011 0.00000 0.00009 0.00009 2.30655 R22 2.66164 -0.00010 0.00000 0.00003 0.00003 2.66167 R23 2.06530 0.00003 0.00000 0.00007 0.00006 2.06536 R24 2.81400 0.00023 0.00000 0.00038 0.00038 2.81438 R25 2.06517 0.00007 0.00000 0.00020 0.00020 2.06537 R26 2.66208 0.00022 0.00000 0.00048 0.00049 2.66257 R27 2.30643 0.00017 0.00000 0.00013 0.00013 2.30656 A1 1.98207 -0.00001 0.00000 -0.00014 -0.00015 1.98192 A2 1.92030 0.00000 0.00000 0.00109 0.00109 1.92138 A3 1.87534 0.00009 0.00000 0.00031 0.00031 1.87565 A4 1.91960 -0.00001 0.00000 -0.00067 -0.00066 1.91895 A5 1.90439 -0.00008 0.00000 -0.00065 -0.00065 1.90374 A6 1.85741 0.00002 0.00000 0.00008 0.00007 1.85749 A7 2.09389 0.00002 0.00000 -0.00079 -0.00080 2.09310 A8 2.02855 0.00002 0.00000 0.00057 0.00057 2.02912 A9 1.65358 -0.00007 0.00000 0.00141 0.00140 1.65498 A10 2.09420 -0.00003 0.00000 -0.00035 -0.00034 2.09386 A11 1.68818 0.00005 0.00000 0.00046 0.00046 1.68864 A12 1.71151 -0.00001 0.00000 -0.00039 -0.00039 1.71113 A13 2.06375 -0.00009 0.00000 -0.00045 -0.00045 2.06331 A14 2.10683 0.00008 0.00000 0.00040 0.00040 2.10723 A15 2.09997 0.00001 0.00000 0.00005 0.00005 2.10002 A16 2.06299 0.00005 0.00000 0.00026 0.00026 2.06326 A17 2.10032 -0.00006 0.00000 -0.00027 -0.00027 2.10005 A18 2.10732 0.00001 0.00000 -0.00007 -0.00007 2.10725 A19 2.09161 0.00007 0.00000 0.00138 0.00138 2.09298 A20 2.09430 -0.00002 0.00000 -0.00036 -0.00036 2.09394 A21 1.68894 0.00001 0.00000 -0.00032 -0.00032 1.68862 A22 2.02947 -0.00004 0.00000 -0.00044 -0.00044 2.02903 A23 1.65688 -0.00001 0.00000 -0.00149 -0.00150 1.65538 A24 1.71072 -0.00002 0.00000 0.00036 0.00036 1.71108 A25 1.98209 0.00000 0.00000 -0.00006 -0.00007 1.98201 A26 1.90389 -0.00007 0.00000 -0.00019 -0.00019 1.90370 A27 1.91925 0.00000 0.00000 -0.00032 -0.00030 1.91895 A28 1.87444 0.00006 0.00000 0.00094 0.00094 1.87539 A29 1.92178 0.00000 0.00000 -0.00037 -0.00037 1.92141 A30 1.85764 0.00001 0.00000 0.00004 0.00004 1.85768 A31 1.74900 0.00002 0.00000 -0.00451 -0.00451 1.74449 A32 1.73940 0.00005 0.00000 0.00451 0.00450 1.74390 A33 1.90266 0.00002 0.00000 0.00009 0.00008 1.90274 A34 2.35209 0.00001 0.00000 -0.00006 -0.00006 2.35203 A35 2.02840 -0.00003 0.00000 -0.00003 -0.00003 2.02838 A36 1.74678 -0.00005 0.00000 -0.00124 -0.00124 1.74554 A37 1.87682 -0.00001 0.00000 0.00076 0.00076 1.87758 A38 1.54613 0.00004 0.00000 0.00088 0.00088 1.54702 A39 1.86745 0.00005 0.00000 0.00003 0.00004 1.86748 A40 2.10321 0.00003 0.00000 -0.00001 -0.00001 2.10320 A41 2.20201 -0.00007 0.00000 -0.00031 -0.00031 2.20170 A42 1.87854 -0.00003 0.00000 -0.00098 -0.00098 1.87756 A43 1.74410 0.00003 0.00000 0.00158 0.00158 1.74568 A44 1.54800 -0.00001 0.00000 -0.00098 -0.00098 1.54702 A45 1.86754 -0.00001 0.00000 -0.00009 -0.00009 1.86745 A46 2.20194 -0.00002 0.00000 -0.00004 -0.00005 2.20190 A47 2.10252 0.00004 0.00000 0.00045 0.00045 2.10297 A48 1.90256 0.00004 0.00000 0.00019 0.00018 1.90274 A49 2.35199 -0.00001 0.00000 0.00001 0.00001 2.35200 A50 2.02860 -0.00003 0.00000 -0.00020 -0.00020 2.02840 A51 1.88453 -0.00010 0.00000 -0.00022 -0.00022 1.88431 A52 1.82416 0.00003 0.00000 0.00122 0.00121 1.82537 A53 1.82563 0.00003 0.00000 -0.00069 -0.00071 1.82492 D1 0.55526 -0.00001 0.00000 0.00657 0.00657 0.56183 D2 -2.96995 0.00001 0.00000 0.00494 0.00494 -2.96501 D3 -1.20008 -0.00004 0.00000 0.00534 0.00534 -1.19475 D4 2.71541 -0.00003 0.00000 0.00643 0.00643 2.72184 D5 -0.80980 -0.00001 0.00000 0.00480 0.00480 -0.80500 D6 0.96007 -0.00005 0.00000 0.00520 0.00520 0.96527 D7 -1.55251 0.00004 0.00000 0.00726 0.00726 -1.54525 D8 1.20546 0.00006 0.00000 0.00563 0.00563 1.21109 D9 2.97533 0.00002 0.00000 0.00603 0.00603 2.98135 D10 0.00932 -0.00002 0.00000 -0.00884 -0.00884 0.00048 D11 -2.08057 -0.00004 0.00000 -0.00986 -0.00985 -2.09042 D12 2.17152 -0.00001 0.00000 -0.00961 -0.00961 2.16191 D13 -2.15121 -0.00001 0.00000 -0.00966 -0.00965 -2.16086 D14 2.04209 -0.00003 0.00000 -0.01067 -0.01067 2.03142 D15 0.01100 0.00000 0.00000 -0.01043 -0.01043 0.00057 D16 2.10067 0.00003 0.00000 -0.00900 -0.00900 2.09167 D17 0.01079 0.00000 0.00000 -0.01001 -0.01001 0.00078 D18 -2.02031 0.00003 0.00000 -0.00977 -0.00977 -2.03008 D19 -0.58605 0.00006 0.00000 -0.00396 -0.00395 -0.59000 D20 1.61001 0.00004 0.00000 -0.00383 -0.00383 1.60618 D21 -2.61261 -0.00005 0.00000 -0.00491 -0.00491 -2.61751 D22 -0.58678 0.00006 0.00000 -0.00095 -0.00094 -0.58772 D23 2.72440 0.00005 0.00000 -0.00099 -0.00099 2.72342 D24 2.95289 0.00003 0.00000 0.00055 0.00055 2.95344 D25 -0.01911 0.00001 0.00000 0.00051 0.00051 -0.01861 D26 1.14888 0.00001 0.00000 0.00081 0.00081 1.14969 D27 -1.82312 0.00000 0.00000 0.00077 0.00077 -1.82236 D28 3.05249 0.00003 0.00000 0.00149 0.00149 3.05397 D29 1.10532 0.00000 0.00000 0.00172 0.00172 1.10703 D30 -1.12315 0.00006 0.00000 0.00155 0.00155 -1.12160 D31 0.94122 0.00002 0.00000 0.00196 0.00196 0.94318 D32 -1.00595 -0.00001 0.00000 0.00219 0.00219 -1.00376 D33 3.04877 0.00005 0.00000 0.00202 0.00202 3.05079 D34 -1.18232 0.00004 0.00000 0.00229 0.00229 -1.18003 D35 -3.12949 0.00001 0.00000 0.00252 0.00252 -3.12697 D36 0.92523 0.00007 0.00000 0.00235 0.00235 0.92758 D37 0.00158 0.00000 0.00000 -0.00150 -0.00150 0.00008 D38 -2.97171 -0.00001 0.00000 -0.00101 -0.00101 -2.97272 D39 2.97428 0.00002 0.00000 -0.00143 -0.00143 2.97285 D40 0.00099 0.00001 0.00000 -0.00093 -0.00093 0.00006 D41 0.58893 -0.00001 0.00000 -0.00109 -0.00110 0.58783 D42 -2.95414 0.00001 0.00000 0.00043 0.00043 -2.95371 D43 -1.15057 -0.00001 0.00000 0.00056 0.00056 -1.15001 D44 -2.72167 -0.00001 0.00000 -0.00161 -0.00162 -2.72328 D45 0.01845 0.00000 0.00000 -0.00009 -0.00009 0.01836 D46 1.82202 -0.00002 0.00000 0.00004 0.00004 1.82206 D47 -0.56927 0.00004 0.00000 0.00671 0.00672 -0.56255 D48 1.53728 0.00000 0.00000 0.00708 0.00708 1.54436 D49 -2.73010 0.00004 0.00000 0.00746 0.00745 -2.72264 D50 2.95937 0.00002 0.00000 0.00525 0.00525 2.96462 D51 -1.21727 -0.00002 0.00000 0.00562 0.00561 -1.21165 D52 0.79854 0.00002 0.00000 0.00599 0.00599 0.80452 D53 1.18851 0.00006 0.00000 0.00571 0.00571 1.19421 D54 -2.98813 0.00001 0.00000 0.00607 0.00607 -2.98206 D55 -0.97232 0.00005 0.00000 0.00645 0.00644 -0.96588 D56 1.00182 0.00002 0.00000 0.00241 0.00241 1.00423 D57 -0.94490 0.00004 0.00000 0.00217 0.00217 -0.94273 D58 -3.05189 -0.00001 0.00000 0.00178 0.00177 -3.05012 D59 -1.10786 -0.00005 0.00000 0.00134 0.00134 -1.10652 D60 -3.05458 -0.00004 0.00000 0.00110 0.00110 -3.05347 D61 1.12161 -0.00008 0.00000 0.00071 0.00071 1.12232 D62 3.12547 0.00000 0.00000 0.00204 0.00204 3.12751 D63 1.17875 0.00001 0.00000 0.00180 0.00180 1.18055 D64 -0.92824 -0.00003 0.00000 0.00141 0.00141 -0.92684 D65 -1.60157 -0.00004 0.00000 -0.00471 -0.00471 -1.60629 D66 0.59531 -0.00004 0.00000 -0.00528 -0.00529 0.59002 D67 2.62169 0.00003 0.00000 -0.00434 -0.00434 2.61735 D68 -0.35756 -0.00001 0.00000 0.00632 0.00631 -0.35125 D69 0.34398 -0.00001 0.00000 0.00738 0.00738 0.35136 D70 -1.94949 0.00000 0.00000 0.00036 0.00036 -1.94913 D71 0.00498 -0.00001 0.00000 0.00071 0.00071 0.00568 D72 2.68713 -0.00001 0.00000 0.00008 0.00007 2.68721 D73 1.20155 0.00003 0.00000 0.00066 0.00066 1.20220 D74 -3.12717 0.00002 0.00000 0.00100 0.00100 -3.12617 D75 -0.44502 0.00001 0.00000 0.00037 0.00037 -0.44465 D76 -0.00850 0.00001 0.00000 -0.00065 -0.00065 -0.00914 D77 3.12562 -0.00001 0.00000 -0.00088 -0.00088 3.12474 D78 0.00265 -0.00005 0.00000 -0.00288 -0.00288 -0.00023 D79 1.86390 -0.00003 0.00000 -0.00154 -0.00154 1.86236 D80 -1.77224 0.00000 0.00000 -0.00076 -0.00076 -1.77300 D81 -1.86088 -0.00001 0.00000 -0.00181 -0.00181 -1.86269 D82 0.00038 0.00000 0.00000 -0.00047 -0.00047 -0.00009 D83 2.64742 0.00004 0.00000 0.00031 0.00031 2.64773 D84 1.77370 -0.00004 0.00000 -0.00124 -0.00124 1.77245 D85 -2.64823 -0.00002 0.00000 0.00010 0.00010 -2.64813 D86 -0.00119 0.00001 0.00000 0.00088 0.00088 -0.00032 D87 0.67997 0.00009 0.00000 -0.00294 -0.00294 0.67703 D88 2.44064 0.00006 0.00000 -0.00386 -0.00386 2.43678 D89 -1.25401 0.00009 0.00000 -0.00451 -0.00450 -1.25852 D90 1.94968 -0.00003 0.00000 -0.00037 -0.00038 1.94931 D91 -1.20146 -0.00003 0.00000 -0.00119 -0.00119 -1.20265 D92 -0.00562 0.00000 0.00000 0.00009 0.00009 -0.00553 D93 3.12643 0.00000 0.00000 -0.00072 -0.00072 3.12571 D94 -2.68650 -0.00001 0.00000 -0.00048 -0.00048 -2.68698 D95 0.44555 -0.00001 0.00000 -0.00130 -0.00129 0.44425 D96 -0.67350 0.00000 0.00000 -0.00361 -0.00361 -0.67711 D97 1.26409 -0.00005 0.00000 -0.00562 -0.00562 1.25846 D98 -2.43210 -0.00003 0.00000 -0.00491 -0.00491 -2.43701 D99 0.00873 -0.00001 0.00000 0.00035 0.00035 0.00909 D100 -3.12530 0.00000 0.00000 0.00099 0.00099 -3.12431 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.017771 0.001800 NO RMS Displacement 0.003087 0.001200 NO Predicted change in Energy=-3.607581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388828 0.814636 0.493592 2 6 0 -1.269543 1.381098 -0.311505 3 6 0 -0.816675 0.706628 -1.443127 4 6 0 -0.848747 -0.690148 -1.436701 5 6 0 -1.331958 -1.332621 -0.299024 6 6 0 -2.424023 -0.707891 0.500272 7 1 0 -1.095386 2.464887 -0.209874 8 1 0 -2.340651 1.201182 1.546282 9 1 0 -3.350759 1.203102 0.055413 10 1 0 -0.356880 -1.260973 -2.238922 11 1 0 -1.208009 -2.422289 -0.187368 12 1 0 -3.402624 -1.055288 0.064570 13 1 0 -2.394146 -1.086972 1.556304 14 1 0 -0.299331 1.246849 -2.250510 15 6 0 1.489770 1.102582 0.256398 16 6 0 0.283052 0.698173 1.029851 17 6 0 0.250743 -0.709935 1.036067 18 6 0 1.437453 -1.176034 0.266325 19 8 0 2.155722 -0.054605 -0.193769 20 1 0 -0.128759 1.355896 1.799484 21 1 0 -0.190347 -1.341442 1.811420 22 8 0 1.897885 -2.268148 -0.025402 23 8 0 1.999550 2.169818 -0.045154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490590 0.000000 3 C 2.496840 1.393043 0.000000 4 C 2.891755 2.394409 1.397158 0.000000 5 C 2.521096 2.714466 2.394374 1.393044 0.000000 6 C 1.522948 2.521047 2.891579 2.496732 1.490560 7 H 2.211602 1.102387 2.165657 3.394139 3.805915 8 H 1.122451 2.151979 3.391704 3.834200 3.292837 9 H 1.126152 2.120795 2.985581 3.474315 3.260533 10 H 3.987931 3.395355 2.171671 1.100606 2.172352 11 H 3.512225 3.805911 3.394142 2.165691 1.102364 12 H 2.169898 3.259976 3.473418 2.984867 2.120560 13 H 2.178417 3.293147 3.834320 3.391726 2.151937 14 H 3.476046 2.172343 1.100614 2.171659 3.395333 15 C 3.896497 2.830882 2.892206 3.398401 3.768403 16 C 2.727651 2.162447 2.706491 3.048324 2.915183 17 C 3.096115 2.915415 3.048350 2.706261 2.162210 18 C 4.319125 3.768374 3.398196 2.891901 2.830861 19 O 4.677711 3.715851 3.312932 3.312949 3.715955 20 H 2.665751 2.399646 3.377767 3.895840 3.616567 21 H 3.349427 3.617140 3.896018 3.377567 2.399444 22 O 5.305546 4.840605 4.269435 3.467829 3.373717 23 O 4.624351 3.373425 3.467907 4.269497 4.840504 6 7 8 9 10 6 C 0.000000 7 H 3.512279 0.000000 8 H 2.178450 2.496341 0.000000 9 H 2.169939 2.597919 1.800837 0.000000 10 H 3.475941 4.306329 4.932071 4.505436 0.000000 11 H 2.211493 4.888526 4.173483 4.218268 2.506382 12 H 1.126136 4.217855 2.900847 2.259004 3.824257 13 H 1.122408 4.173951 2.288801 2.900384 4.310971 14 H 3.987747 2.506296 4.310998 3.824972 2.508509 15 C 4.319150 2.959108 4.042975 4.845743 3.901684 16 C 3.096082 2.560916 2.720944 3.795928 3.864278 17 C 2.727902 3.666597 3.260063 4.194307 3.376152 18 C 3.896778 4.460757 4.643653 5.350864 3.082711 19 O 4.677878 4.113127 4.982184 5.653783 3.457043 20 H 3.348941 2.490331 2.231706 3.666935 4.817549 21 H 2.666421 4.403733 3.340515 4.421139 4.054563 22 O 4.624892 5.603154 5.698388 6.293201 3.316330 23 O 5.305346 3.113331 4.723163 5.437873 4.704861 11 12 13 14 15 11 H 0.000000 12 H 2.597788 0.000000 13 H 2.496074 1.800917 0.000000 14 H 4.306371 4.504427 4.932221 0.000000 15 C 4.460904 5.350582 4.644212 3.083226 0.000000 16 C 3.666357 4.194115 3.260565 3.376535 1.489277 17 C 2.560646 3.796072 2.721809 3.864347 2.329869 18 C 2.959300 4.845785 4.043900 3.901441 2.279239 19 O 4.113473 5.653611 4.982955 3.457059 1.408981 20 H 4.403073 4.420625 3.340467 4.055051 2.250538 21 H 2.489784 3.667710 2.233063 4.817718 3.348752 22 O 3.113932 5.438247 4.724247 4.704686 3.407021 23 O 5.603224 6.292602 5.698765 3.316674 1.220575 16 17 18 19 20 16 C 0.000000 17 C 1.408493 0.000000 18 C 2.329864 1.489306 0.000000 19 O 2.360258 2.360276 1.408971 0.000000 20 H 1.092943 2.234835 3.348772 3.343865 0.000000 21 H 2.234946 1.092947 2.250424 3.343766 2.698068 22 O 3.538405 2.503562 1.220580 2.234860 4.535548 23 O 2.503546 3.538410 3.407008 2.234846 2.931699 21 22 23 21 H 0.000000 22 O 2.931452 0.000000 23 O 4.535577 4.439175 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 -2.401670 -0.761516 -0.515754 2 6 0 -1.303408 -1.357157 0.297199 3 6 0 -0.845952 -0.698312 1.436158 4 6 0 -0.845860 0.698846 1.435924 5 6 0 -1.303334 1.357310 0.296751 6 6 0 -2.401808 0.761432 -0.515685 7 1 0 -1.153240 -2.444206 0.192173 8 1 0 -2.352372 -1.144399 -1.569730 9 1 0 -3.376399 -1.129675 -0.088459 10 1 0 -0.348664 1.254637 2.245386 11 1 0 -1.153323 2.444320 0.191334 12 1 0 -3.376271 1.129329 -0.087603 13 1 0 -2.353181 1.144402 -1.569615 14 1 0 -0.348864 -1.253873 2.245853 15 6 0 1.466855 -1.139718 -0.243408 16 6 0 0.277163 -0.704213 -1.026295 17 6 0 0.277276 0.704279 -1.026267 18 6 0 1.467003 1.139521 -0.243230 19 8 0 2.154906 -0.000173 0.218384 20 1 0 -0.142309 -1.348865 -1.802820 21 1 0 -0.141789 1.349202 -1.802792 22 8 0 1.949610 2.219443 0.057892 23 8 0 1.949087 -2.219732 0.057963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577928 0.8581396 0.6509815 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 468.6241301239 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000048 0.000118 Ang= 0.03 deg. 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) = -0.515047370932E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003691 0.000033384 -0.000021551 2 6 -0.000020800 0.000014553 0.000084810 3 6 -0.000001138 0.000047588 -0.000017820 4 6 -0.000002362 -0.000038465 -0.000024120 5 6 -0.000007289 -0.000018819 0.000072386 6 6 -0.000008255 -0.000012286 -0.000027059 7 1 -0.000009343 -0.000015292 0.000004224 8 1 0.000016075 -0.000005401 -0.000013361 9 1 0.000030348 -0.000002821 -0.000009699 10 1 0.000005875 -0.000021522 -0.000009663 11 1 0.000000799 -0.000002631 -0.000002117 12 1 0.000005414 -0.000003153 0.000004048 13 1 0.000015325 -0.000002752 0.000006913 14 1 0.000006119 0.000020379 -0.000005812 15 6 -0.000032900 -0.000012988 -0.000021895 16 6 0.000033071 0.000034394 -0.000017376 17 6 0.000030493 -0.000050125 -0.000046595 18 6 0.000006162 0.000008925 0.000024816 19 8 -0.000031979 -0.000002857 0.000020280 20 1 -0.000004124 -0.000006600 -0.000013475 21 1 -0.000019593 0.000022876 -0.000007814 22 8 -0.000015934 0.000028663 0.000001730 23 8 0.000000345 -0.000015050 0.000019148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084810 RMS 0.000023751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068025 RMS 0.000011688 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 17 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07076 0.00053 0.00267 0.00767 0.00922 Eigenvalues --- 0.01323 0.01970 0.02034 0.02218 0.02296 Eigenvalues --- 0.02674 0.02941 0.03046 0.03404 0.03529 Eigenvalues --- 0.03565 0.03775 0.03952 0.04116 0.04819 Eigenvalues --- 0.04985 0.05081 0.05483 0.06551 0.06662 Eigenvalues --- 0.06899 0.07273 0.07540 0.07851 0.08839 Eigenvalues --- 0.09390 0.10951 0.11311 0.14050 0.15656 Eigenvalues --- 0.15673 0.16945 0.20466 0.24975 0.25093 Eigenvalues --- 0.26309 0.26850 0.29335 0.29529 0.30868 Eigenvalues --- 0.30927 0.31338 0.32273 0.33203 0.33363 Eigenvalues --- 0.33428 0.33471 0.33583 0.33673 0.34784 Eigenvalues --- 0.38382 0.42862 0.44298 0.45160 0.53278 Eigenvalues --- 0.63116 0.95578 1.04917 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D41 1 0.55933 0.53733 -0.13286 0.13197 -0.12061 R5 D84 D95 R22 D80 1 -0.12051 -0.11816 -0.11814 -0.11784 0.11710 RFO step: Lambda0=1.341232397D-08 Lambda=-2.06584706D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068452 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81681 -0.00005 0.00000 -0.00035 -0.00035 2.81646 R2 2.87795 0.00002 0.00000 0.00007 0.00007 2.87802 R3 2.12112 -0.00001 0.00000 -0.00010 -0.00010 2.12103 R4 2.12812 -0.00002 0.00000 -0.00011 -0.00011 2.12801 R5 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R6 2.08321 -0.00002 0.00000 -0.00009 -0.00009 2.08312 R7 4.08643 -0.00001 0.00000 -0.00042 -0.00042 4.08601 R8 2.64025 0.00007 0.00000 0.00029 0.00029 2.64054 R9 2.07986 0.00002 0.00000 0.00005 0.00005 2.07991 R10 2.63247 0.00003 0.00000 -0.00003 -0.00003 2.63244 R11 2.07984 0.00002 0.00000 0.00009 0.00009 2.07993 R12 2.81675 -0.00001 0.00000 -0.00015 -0.00015 2.81660 R13 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R14 4.08598 -0.00001 0.00000 0.00080 0.00080 4.08678 R15 2.12809 -0.00001 0.00000 -0.00005 -0.00005 2.12804 R16 2.12104 0.00000 0.00000 0.00006 0.00006 2.12110 R17 4.21731 -0.00001 0.00000 0.00216 0.00216 4.21947 R18 4.21988 -0.00001 0.00000 -0.00345 -0.00345 4.21642 R19 2.81433 -0.00005 0.00000 -0.00013 -0.00013 2.81419 R20 2.66259 -0.00002 0.00000 -0.00007 -0.00007 2.66252 R21 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30654 R22 2.66167 0.00001 0.00000 -0.00001 -0.00001 2.66165 R23 2.06536 -0.00002 0.00000 -0.00005 -0.00005 2.06531 R24 2.81438 -0.00005 0.00000 -0.00021 -0.00021 2.81417 R25 2.06537 -0.00001 0.00000 -0.00005 -0.00005 2.06532 R26 2.66257 -0.00002 0.00000 -0.00003 -0.00003 2.66254 R27 2.30656 -0.00003 0.00000 -0.00003 -0.00003 2.30653 A1 1.98192 0.00002 0.00000 0.00010 0.00010 1.98202 A2 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A3 1.87565 -0.00001 0.00000 -0.00031 -0.00031 1.87534 A4 1.91895 -0.00001 0.00000 -0.00006 -0.00006 1.91888 A5 1.90374 0.00001 0.00000 0.00008 0.00008 1.90382 A6 1.85749 0.00001 0.00000 0.00020 0.00020 1.85768 A7 2.09310 0.00000 0.00000 -0.00026 -0.00026 2.09283 A8 2.02912 0.00000 0.00000 -0.00002 -0.00002 2.02910 A9 1.65498 0.00001 0.00000 0.00043 0.00043 1.65541 A10 2.09386 0.00000 0.00000 0.00005 0.00005 2.09391 A11 1.68864 0.00000 0.00000 0.00012 0.00012 1.68877 A12 1.71113 0.00000 0.00000 0.00005 0.00005 1.71118 A13 2.06331 -0.00001 0.00000 -0.00006 -0.00006 2.06325 A14 2.10723 -0.00001 0.00000 -0.00008 -0.00008 2.10715 A15 2.10002 0.00002 0.00000 0.00014 0.00014 2.10017 A16 2.06326 -0.00001 0.00000 0.00002 0.00002 2.06328 A17 2.10005 0.00002 0.00000 0.00011 0.00011 2.10016 A18 2.10725 -0.00001 0.00000 -0.00012 -0.00012 2.10713 A19 2.09298 -0.00001 0.00000 0.00017 0.00017 2.09315 A20 2.09394 0.00000 0.00000 0.00001 0.00001 2.09396 A21 1.68862 0.00000 0.00000 -0.00014 -0.00014 1.68848 A22 2.02903 0.00001 0.00000 0.00004 0.00004 2.02907 A23 1.65538 0.00000 0.00000 -0.00047 -0.00047 1.65491 A24 1.71108 0.00000 0.00000 0.00002 0.00002 1.71109 A25 1.98201 0.00000 0.00000 0.00003 0.00003 1.98204 A26 1.90370 0.00001 0.00000 0.00012 0.00012 1.90382 A27 1.91895 -0.00001 0.00000 -0.00013 -0.00013 1.91881 A28 1.87539 0.00000 0.00000 0.00015 0.00015 1.87554 A29 1.92141 0.00000 0.00000 -0.00019 -0.00019 1.92122 A30 1.85768 0.00000 0.00000 0.00003 0.00003 1.85770 A31 1.74449 0.00000 0.00000 -0.00079 -0.00079 1.74370 A32 1.74390 -0.00001 0.00000 0.00113 0.00113 1.74503 A33 1.90274 -0.00001 0.00000 -0.00005 -0.00005 1.90269 A34 2.35203 0.00000 0.00000 -0.00003 -0.00003 2.35200 A35 2.02838 0.00001 0.00000 0.00008 0.00008 2.02845 A36 1.74554 0.00000 0.00000 -0.00021 -0.00021 1.74533 A37 1.87758 0.00000 0.00000 0.00015 0.00015 1.87773 A38 1.54702 0.00000 0.00000 0.00010 0.00010 1.54711 A39 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A40 2.10320 0.00000 0.00000 -0.00002 -0.00002 2.10318 A41 2.20170 0.00000 0.00000 -0.00001 -0.00001 2.20169 A42 1.87756 0.00001 0.00000 -0.00013 -0.00013 1.87743 A43 1.74568 0.00000 0.00000 0.00010 0.00010 1.74579 A44 1.54702 0.00000 0.00000 -0.00042 -0.00042 1.54660 A45 1.86745 0.00000 0.00000 0.00006 0.00006 1.86751 A46 2.20190 -0.00001 0.00000 -0.00004 -0.00004 2.20185 A47 2.10297 0.00001 0.00000 0.00023 0.00023 2.10320 A48 1.90274 0.00000 0.00000 -0.00007 -0.00007 1.90268 A49 2.35200 0.00000 0.00000 0.00006 0.00006 2.35206 A50 2.02840 0.00000 0.00000 0.00001 0.00001 2.02841 A51 1.88431 0.00001 0.00000 0.00006 0.00006 1.88438 A52 1.82537 0.00000 0.00000 0.00014 0.00014 1.82551 A53 1.82492 0.00001 0.00000 0.00010 0.00010 1.82502 D1 0.56183 0.00001 0.00000 0.00152 0.00152 0.56335 D2 -2.96501 0.00000 0.00000 0.00088 0.00088 -2.96413 D3 -1.19475 0.00001 0.00000 0.00116 0.00116 -1.19358 D4 2.72184 0.00000 0.00000 0.00151 0.00151 2.72335 D5 -0.80500 0.00000 0.00000 0.00087 0.00087 -0.80413 D6 0.96527 0.00000 0.00000 0.00115 0.00115 0.96642 D7 -1.54525 0.00000 0.00000 0.00157 0.00157 -1.54369 D8 1.21109 0.00000 0.00000 0.00093 0.00093 1.21202 D9 2.98135 0.00000 0.00000 0.00121 0.00121 2.98257 D10 0.00048 0.00000 0.00000 -0.00198 -0.00198 -0.00151 D11 -2.09042 0.00000 0.00000 -0.00228 -0.00228 -2.09270 D12 2.16191 0.00000 0.00000 -0.00231 -0.00231 2.15960 D13 -2.16086 0.00000 0.00000 -0.00200 -0.00200 -2.16287 D14 2.03142 0.00000 0.00000 -0.00230 -0.00230 2.02912 D15 0.00057 0.00000 0.00000 -0.00232 -0.00232 -0.00176 D16 2.09167 0.00000 0.00000 -0.00225 -0.00225 2.08942 D17 0.00078 -0.00001 0.00000 -0.00255 -0.00255 -0.00177 D18 -2.03008 -0.00001 0.00000 -0.00257 -0.00257 -2.03265 D19 -0.59000 0.00000 0.00000 -0.00088 -0.00088 -0.59088 D20 1.60618 0.00000 0.00000 -0.00080 -0.00080 1.60538 D21 -2.61751 0.00001 0.00000 -0.00063 -0.00063 -2.61814 D22 -0.58772 -0.00001 0.00000 -0.00030 -0.00030 -0.58803 D23 2.72342 0.00000 0.00000 -0.00037 -0.00037 2.72305 D24 2.95344 0.00000 0.00000 0.00037 0.00037 2.95381 D25 -0.01861 0.00000 0.00000 0.00031 0.00031 -0.01830 D26 1.14969 0.00000 0.00000 0.00022 0.00022 1.14991 D27 -1.82236 0.00000 0.00000 0.00016 0.00016 -1.82220 D28 3.05397 -0.00001 0.00000 0.00012 0.00012 3.05410 D29 1.10703 -0.00001 0.00000 0.00017 0.00017 1.10720 D30 -1.12160 -0.00001 0.00000 0.00011 0.00011 -1.12149 D31 0.94318 -0.00001 0.00000 0.00029 0.00029 0.94347 D32 -1.00376 -0.00001 0.00000 0.00034 0.00034 -1.00343 D33 3.05079 -0.00001 0.00000 0.00027 0.00027 3.05106 D34 -1.18003 -0.00001 0.00000 0.00020 0.00020 -1.17983 D35 -3.12697 -0.00001 0.00000 0.00024 0.00024 -3.12673 D36 0.92758 0.00000 0.00000 0.00018 0.00018 0.92776 D37 0.00008 0.00000 0.00000 -0.00024 -0.00024 -0.00016 D38 -2.97272 0.00000 0.00000 -0.00026 -0.00026 -2.97298 D39 2.97285 0.00000 0.00000 -0.00020 -0.00020 2.97265 D40 0.00006 0.00000 0.00000 -0.00022 -0.00022 -0.00016 D41 0.58783 0.00000 0.00000 -0.00036 -0.00036 0.58747 D42 -2.95371 0.00000 0.00000 0.00030 0.00030 -2.95342 D43 -1.15001 0.00000 0.00000 0.00023 0.00023 -1.14977 D44 -2.72328 0.00000 0.00000 -0.00032 -0.00032 -2.72360 D45 0.01836 0.00000 0.00000 0.00034 0.00034 0.01870 D46 1.82206 0.00000 0.00000 0.00027 0.00027 1.82234 D47 -0.56255 -0.00001 0.00000 0.00152 0.00152 -0.56103 D48 1.54436 0.00000 0.00000 0.00179 0.00179 1.54615 D49 -2.72264 0.00000 0.00000 0.00181 0.00181 -2.72083 D50 2.96462 -0.00001 0.00000 0.00090 0.00090 2.96552 D51 -1.21165 0.00000 0.00000 0.00117 0.00117 -1.21048 D52 0.80452 0.00000 0.00000 0.00119 0.00119 0.80571 D53 1.19421 -0.00001 0.00000 0.00111 0.00111 1.19533 D54 -2.98206 0.00000 0.00000 0.00139 0.00139 -2.98067 D55 -0.96588 0.00000 0.00000 0.00141 0.00141 -0.96447 D56 1.00423 0.00001 0.00000 0.00037 0.00037 1.00460 D57 -0.94273 0.00001 0.00000 0.00030 0.00030 -0.94242 D58 -3.05012 0.00000 0.00000 0.00014 0.00014 -3.04998 D59 -1.10652 0.00001 0.00000 0.00030 0.00030 -1.10621 D60 -3.05347 0.00001 0.00000 0.00024 0.00024 -3.05324 D61 1.12232 0.00000 0.00000 0.00007 0.00007 1.12239 D62 3.12751 0.00001 0.00000 0.00036 0.00036 3.12786 D63 1.18055 0.00000 0.00000 0.00029 0.00029 1.18084 D64 -0.92684 -0.00001 0.00000 0.00012 0.00012 -0.92671 D65 -1.60629 0.00000 0.00000 -0.00079 -0.00079 -1.60708 D66 0.59002 0.00000 0.00000 -0.00097 -0.00097 0.58905 D67 2.61735 0.00000 0.00000 -0.00087 -0.00088 2.61647 D68 -0.35125 0.00000 0.00000 0.00131 0.00131 -0.34993 D69 0.35136 0.00000 0.00000 0.00159 0.00159 0.35295 D70 -1.94913 -0.00001 0.00000 0.00012 0.00012 -1.94901 D71 0.00568 0.00000 0.00000 0.00020 0.00020 0.00588 D72 2.68721 0.00000 0.00000 0.00013 0.00013 2.68734 D73 1.20220 0.00000 0.00000 0.00081 0.00081 1.20302 D74 -3.12617 0.00001 0.00000 0.00090 0.00090 -3.12528 D75 -0.44465 0.00001 0.00000 0.00083 0.00083 -0.44382 D76 -0.00914 0.00000 0.00000 -0.00013 -0.00013 -0.00927 D77 3.12474 -0.00001 0.00000 -0.00068 -0.00068 3.12406 D78 -0.00023 0.00000 0.00000 -0.00045 -0.00045 -0.00068 D79 1.86236 0.00001 0.00000 -0.00036 -0.00036 1.86200 D80 -1.77300 0.00001 0.00000 0.00023 0.00023 -1.77277 D81 -1.86269 0.00000 0.00000 -0.00028 -0.00028 -1.86296 D82 -0.00009 0.00000 0.00000 -0.00019 -0.00019 -0.00028 D83 2.64773 0.00000 0.00000 0.00040 0.00040 2.64813 D84 1.77245 0.00000 0.00000 -0.00020 -0.00020 1.77225 D85 -2.64813 0.00000 0.00000 -0.00011 -0.00011 -2.64824 D86 -0.00032 0.00000 0.00000 0.00048 0.00048 0.00017 D87 0.67703 -0.00001 0.00000 -0.00071 -0.00071 0.67633 D88 2.43678 -0.00001 0.00000 -0.00089 -0.00089 2.43589 D89 -1.25852 -0.00001 0.00000 -0.00097 -0.00097 -1.25949 D90 1.94931 0.00000 0.00000 0.00004 0.00004 1.94934 D91 -1.20265 0.00001 0.00000 0.00053 0.00053 -1.20211 D92 -0.00553 -0.00001 0.00000 0.00011 0.00011 -0.00541 D93 3.12571 0.00000 0.00000 0.00061 0.00061 3.12632 D94 -2.68698 0.00000 0.00000 -0.00035 -0.00035 -2.68733 D95 0.44425 0.00001 0.00000 0.00015 0.00015 0.44440 D96 -0.67711 0.00000 0.00000 -0.00075 -0.00075 -0.67787 D97 1.25846 0.00000 0.00000 -0.00125 -0.00125 1.25721 D98 -2.43701 0.00000 0.00000 -0.00064 -0.00064 -2.43765 D99 0.00909 0.00000 0.00000 0.00001 0.00001 0.00910 D100 -3.12431 0.00000 0.00000 -0.00038 -0.00038 -3.12469 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003926 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-9.657598D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388952 0.814792 0.492962 2 6 0 -1.269235 1.381057 -0.311331 3 6 0 -0.816461 0.706635 -1.443034 4 6 0 -0.849047 -0.690284 -1.436796 5 6 0 -1.332339 -1.332758 -0.299174 6 6 0 -2.423703 -0.707775 0.500738 7 1 0 -1.095059 2.464787 -0.209598 8 1 0 -2.341938 1.202050 1.545389 9 1 0 -3.350376 1.202711 0.053335 10 1 0 -0.357518 -1.261304 -2.239149 11 1 0 -1.208524 -2.422446 -0.187562 12 1 0 -3.402713 -1.055870 0.066581 13 1 0 -2.392307 -1.085993 1.557069 14 1 0 -0.298886 1.246925 -2.250257 15 6 0 1.489580 1.102695 0.256731 16 6 0 0.282964 0.697940 1.030027 17 6 0 0.250926 -0.710170 1.035978 18 6 0 1.437498 -1.175942 0.266043 19 8 0 2.155554 -0.054292 -0.193804 20 1 0 -0.128937 1.355416 1.799786 21 1 0 -0.190385 -1.341847 1.811024 22 8 0 1.897802 -2.267899 -0.026404 23 8 0 1.999567 2.170076 -0.043935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490406 0.000000 3 C 2.496499 1.393055 0.000000 4 C 2.891457 2.394511 1.397313 0.000000 5 C 2.521087 2.714576 2.394508 1.393028 0.000000 6 C 1.522983 2.521006 2.891717 2.496774 1.490482 7 H 2.211387 1.102342 2.165659 3.394261 3.806005 8 H 1.122400 2.151777 3.391635 3.834459 3.293471 9 H 1.126095 2.120362 2.984281 3.472832 3.259653 10 H 3.987647 3.395553 2.171914 1.100652 2.172300 11 H 3.512298 3.806001 3.394270 2.165685 1.102365 12 H 2.169998 3.260853 3.474775 2.985800 2.120587 13 H 2.178375 3.292194 3.833721 3.391380 2.151758 14 H 3.475682 2.172327 1.100639 2.171906 3.395514 15 C 3.896371 2.830414 2.892039 3.398821 3.768779 16 C 2.727861 2.162223 2.706444 3.048578 2.915426 17 C 3.096664 2.915366 3.048302 2.706463 2.162631 18 C 4.319286 3.768024 3.397847 2.892025 2.831264 19 O 4.677551 3.715268 3.312469 3.313177 3.716312 20 H 2.666032 2.399531 3.377793 3.896012 3.616640 21 H 3.349937 3.616976 3.895785 3.377381 2.399391 22 O 5.305562 4.840061 4.268714 3.467457 3.373827 23 O 4.624300 3.373295 3.468307 4.270401 4.841135 6 7 8 9 10 6 C 0.000000 7 H 3.512125 0.000000 8 H 2.178397 2.495836 0.000000 9 H 2.169988 2.597773 1.800881 0.000000 10 H 3.475988 4.306599 4.932420 4.503782 0.000000 11 H 2.211451 4.888600 4.174292 4.217502 2.506286 12 H 1.126110 4.218598 2.900055 2.259226 3.825155 13 H 1.122440 4.172769 2.288626 2.901254 4.310727 14 H 3.987940 2.506266 4.310801 3.823622 2.508938 15 C 4.318695 2.958567 4.043643 4.845261 3.902522 16 C 3.095517 2.560736 2.722101 3.796034 3.864759 17 C 2.727660 3.666536 3.261752 4.194529 3.376449 18 C 3.896554 4.460380 4.644966 5.350417 3.083075 19 O 4.677501 4.112480 4.983033 5.652999 3.457722 20 H 3.348169 2.490326 2.232848 3.667571 4.817932 21 H 2.665822 4.403614 3.342327 4.421514 4.054420 22 O 4.624638 5.602598 5.699691 6.292445 3.316013 23 O 5.305093 3.113039 4.723526 5.437568 4.706292 11 12 13 14 15 11 H 0.000000 12 H 2.597419 0.000000 13 H 2.496234 1.800939 0.000000 14 H 4.306557 4.506034 4.931597 0.000000 15 C 4.461366 5.350710 4.642228 3.082921 0.000000 16 C 3.666588 4.193840 3.258414 3.376418 1.489207 17 C 2.561042 3.795829 2.720194 3.864175 2.329800 18 C 2.959893 4.845807 4.042554 3.900907 2.279251 19 O 4.114026 5.653785 4.981265 3.456362 1.408943 20 H 4.403102 4.419944 3.337998 4.055059 2.250441 21 H 2.489709 3.666594 2.231236 4.817418 3.348716 22 O 3.114341 5.438118 4.723275 4.703716 3.407010 23 O 5.603904 6.293137 5.696820 3.317070 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408486 0.000000 18 C 2.329818 1.489193 0.000000 19 O 2.360129 2.360116 1.408958 0.000000 20 H 1.092916 2.234803 3.348710 3.343737 0.000000 21 H 2.234893 1.092918 2.250443 3.343735 2.697986 22 O 3.538354 2.503473 1.220564 2.234841 4.535533 23 O 2.503459 3.538329 3.407028 2.234861 2.931469 21 22 23 21 H 0.000000 22 O 2.931593 0.000000 23 O 4.535457 4.439176 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 -2.401632 -0.762250 -0.514904 2 6 0 -1.302864 -1.357171 0.297554 3 6 0 -0.845669 -0.697813 1.436335 4 6 0 -0.846325 0.699499 1.435695 5 6 0 -1.303937 1.357404 0.296274 6 6 0 -2.401571 0.760732 -0.516570 7 1 0 -1.152486 -2.444181 0.192895 8 1 0 -2.353400 -1.146257 -1.568466 9 1 0 -3.375813 -1.129862 -0.086044 10 1 0 -0.349595 1.255917 2.245074 11 1 0 -1.154239 2.444418 0.190448 12 1 0 -3.376495 1.129360 -0.090236 13 1 0 -2.351457 1.142368 -1.570949 14 1 0 -0.348294 -1.253020 2.246132 15 6 0 1.466889 -1.139636 -0.243177 16 6 0 0.277268 -0.704321 -1.026145 17 6 0 0.277412 0.704166 -1.026446 18 6 0 1.466882 1.139615 -0.243348 19 8 0 2.154738 0.000018 0.218532 20 1 0 -0.142141 -1.349122 -1.802543 21 1 0 -0.141945 1.348864 -1.802959 22 8 0 1.949154 2.219589 0.058059 23 8 0 1.949500 -2.219587 0.057789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577708 0.8581870 0.6510005 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 468.6281512734 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000019 -0.000077 Ang= 0.02 deg. 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) = -0.515047169382E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055852 -0.000045378 0.000052049 2 6 0.000042828 0.000013114 -0.000068090 3 6 0.000011543 -0.000062197 -0.000016305 4 6 0.000003611 0.000055223 -0.000010807 5 6 0.000026417 0.000004445 -0.000014982 6 6 -0.000027542 0.000013840 0.000026853 7 1 0.000013301 0.000018893 0.000006117 8 1 0.000005270 0.000002548 0.000021430 9 1 -0.000025955 -0.000000714 -0.000003967 10 1 -0.000001928 0.000014991 0.000010677 11 1 -0.000000652 -0.000000354 -0.000003952 12 1 -0.000001566 0.000004462 -0.000003107 13 1 -0.000010660 -0.000004497 0.000000974 14 1 0.000000632 -0.000011507 0.000004732 15 6 0.000023242 0.000003883 0.000012561 16 6 0.000005039 -0.000020198 0.000020798 17 6 -0.000012920 0.000005552 0.000011793 18 6 -0.000009194 0.000006805 -0.000024325 19 8 0.000034867 0.000001177 -0.000022717 20 1 -0.000025423 0.000004520 -0.000000111 21 1 -0.000008075 0.000005155 0.000006177 22 8 0.000013967 -0.000006893 0.000007638 23 8 -0.000000949 -0.000002869 -0.000013435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068090 RMS 0.000021764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085736 RMS 0.000011624 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 17 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07085 0.00007 0.00271 0.00777 0.00992 Eigenvalues --- 0.01329 0.01961 0.02013 0.02188 0.02285 Eigenvalues --- 0.02671 0.02913 0.02992 0.03401 0.03519 Eigenvalues --- 0.03549 0.03742 0.03937 0.04108 0.04809 Eigenvalues --- 0.04980 0.05063 0.05456 0.06525 0.06663 Eigenvalues --- 0.06880 0.07253 0.07539 0.07829 0.08840 Eigenvalues --- 0.09376 0.10957 0.11311 0.14049 0.15655 Eigenvalues --- 0.15670 0.16939 0.20476 0.24972 0.25094 Eigenvalues --- 0.26324 0.26946 0.29333 0.29530 0.30874 Eigenvalues --- 0.30943 0.31339 0.32376 0.33211 0.33363 Eigenvalues --- 0.33435 0.33476 0.33583 0.33678 0.34805 Eigenvalues --- 0.38501 0.42863 0.44434 0.45219 0.53365 Eigenvalues --- 0.63253 0.95580 1.04934 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D41 1 0.55926 0.53986 -0.13311 0.13132 -0.12051 D84 R5 R22 D80 D95 1 -0.11999 -0.11994 -0.11894 0.11802 -0.11767 RFO step: Lambda0=3.418605329D-10 Lambda=-1.75652105D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171163 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81646 0.00009 0.00000 -0.00004 -0.00004 2.81642 R2 2.87802 -0.00002 0.00000 -0.00008 -0.00008 2.87795 R3 2.12103 0.00002 0.00000 0.00001 0.00001 2.12103 R4 2.12801 0.00002 0.00000 -0.00005 -0.00005 2.12796 R5 2.63249 0.00001 0.00000 -0.00005 -0.00005 2.63245 R6 2.08312 0.00002 0.00000 0.00000 0.00000 2.08313 R7 4.08601 0.00000 0.00000 0.00027 0.00027 4.08628 R8 2.64054 -0.00006 0.00000 0.00006 0.00006 2.64060 R9 2.07991 -0.00001 0.00000 0.00003 0.00003 2.07993 R10 2.63244 0.00001 0.00000 0.00003 0.00003 2.63247 R11 2.07993 -0.00002 0.00000 0.00001 0.00001 2.07994 R12 2.81660 0.00004 0.00000 -0.00009 -0.00009 2.81652 R13 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R14 4.08678 0.00000 0.00000 -0.00024 -0.00024 4.08654 R15 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R16 2.12110 0.00000 0.00000 -0.00008 -0.00008 2.12103 R17 4.21947 0.00001 0.00000 -0.00336 -0.00336 4.21611 R18 4.21642 0.00001 0.00000 0.00410 0.00410 4.22053 R19 2.81419 0.00004 0.00000 -0.00002 -0.00002 2.81417 R20 2.66252 0.00001 0.00000 0.00001 0.00001 2.66253 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66165 -0.00001 0.00000 -0.00003 -0.00003 2.66163 R23 2.06531 0.00002 0.00000 -0.00003 -0.00003 2.06528 R24 2.81417 0.00003 0.00000 0.00000 0.00000 2.81416 R25 2.06532 0.00001 0.00000 -0.00002 -0.00002 2.06530 R26 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R27 2.30653 0.00001 0.00000 0.00002 0.00002 2.30655 A1 1.98202 -0.00001 0.00000 0.00008 0.00007 1.98210 A2 1.92138 0.00000 0.00000 -0.00015 -0.00015 1.92123 A3 1.87534 0.00001 0.00000 0.00021 0.00021 1.87555 A4 1.91888 0.00001 0.00000 -0.00005 -0.00005 1.91883 A5 1.90382 0.00000 0.00000 0.00002 0.00002 1.90383 A6 1.85768 0.00000 0.00000 -0.00010 -0.00010 1.85758 A7 2.09283 0.00000 0.00000 0.00040 0.00040 2.09323 A8 2.02910 0.00000 0.00000 -0.00015 -0.00015 2.02895 A9 1.65541 -0.00001 0.00000 -0.00046 -0.00046 1.65495 A10 2.09391 0.00000 0.00000 -0.00005 -0.00005 2.09385 A11 1.68877 0.00000 0.00000 -0.00026 -0.00026 1.68851 A12 1.71118 0.00000 0.00000 0.00022 0.00022 1.71140 A13 2.06325 0.00000 0.00000 0.00008 0.00008 2.06333 A14 2.10715 0.00001 0.00000 -0.00004 -0.00004 2.10711 A15 2.10017 -0.00001 0.00000 -0.00003 -0.00003 2.10013 A16 2.06328 0.00001 0.00000 -0.00009 -0.00009 2.06318 A17 2.10016 -0.00001 0.00000 0.00001 0.00001 2.10017 A18 2.10713 0.00000 0.00000 0.00009 0.00009 2.10722 A19 2.09315 0.00001 0.00000 -0.00046 -0.00046 2.09270 A20 2.09396 0.00000 0.00000 0.00012 0.00012 2.09407 A21 1.68848 0.00000 0.00000 0.00026 0.00026 1.68874 A22 2.02907 -0.00001 0.00000 0.00013 0.00013 2.02920 A23 1.65491 0.00000 0.00000 0.00049 0.00048 1.65539 A24 1.71109 0.00000 0.00000 -0.00022 -0.00022 1.71087 A25 1.98204 -0.00001 0.00000 -0.00002 -0.00002 1.98203 A26 1.90382 0.00000 0.00000 -0.00008 -0.00008 1.90374 A27 1.91881 0.00001 0.00000 0.00013 0.00013 1.91895 A28 1.87554 0.00001 0.00000 -0.00028 -0.00028 1.87526 A29 1.92122 0.00000 0.00000 0.00024 0.00023 1.92146 A30 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A31 1.74370 0.00000 0.00000 0.00177 0.00177 1.74547 A32 1.74503 0.00000 0.00000 -0.00194 -0.00194 1.74309 A33 1.90269 0.00001 0.00000 -0.00002 -0.00002 1.90267 A34 2.35200 0.00000 0.00000 0.00002 0.00002 2.35201 A35 2.02845 -0.00001 0.00000 0.00001 0.00001 2.02846 A36 1.74533 0.00000 0.00000 0.00096 0.00096 1.74629 A37 1.87773 0.00000 0.00000 -0.00040 -0.00040 1.87733 A38 1.54711 0.00000 0.00000 -0.00031 -0.00031 1.54680 A39 1.86747 0.00000 0.00000 0.00001 0.00001 1.86749 A40 2.10318 0.00001 0.00000 -0.00010 -0.00010 2.10308 A41 2.20169 0.00000 0.00000 0.00001 0.00001 2.20171 A42 1.87743 0.00000 0.00000 0.00041 0.00041 1.87784 A43 1.74579 0.00000 0.00000 -0.00095 -0.00095 1.74484 A44 1.54660 0.00000 0.00000 0.00047 0.00047 1.54707 A45 1.86751 -0.00001 0.00000 0.00002 0.00002 1.86752 A46 2.20185 0.00000 0.00000 -0.00009 -0.00009 2.20176 A47 2.10320 0.00000 0.00000 0.00005 0.00005 2.10326 A48 1.90268 0.00002 0.00000 -0.00003 -0.00003 1.90265 A49 2.35206 0.00000 0.00000 -0.00001 -0.00001 2.35205 A50 2.02841 -0.00001 0.00000 0.00004 0.00004 2.02845 A51 1.88438 -0.00002 0.00000 0.00002 0.00002 1.88440 A52 1.82551 0.00001 0.00000 -0.00115 -0.00115 1.82436 A53 1.82502 0.00001 0.00000 0.00101 0.00101 1.82603 D1 0.56335 -0.00001 0.00000 -0.00313 -0.00313 0.56022 D2 -2.96413 0.00000 0.00000 -0.00261 -0.00261 -2.96674 D3 -1.19358 -0.00001 0.00000 -0.00262 -0.00262 -1.19621 D4 2.72335 -0.00001 0.00000 -0.00326 -0.00326 2.72009 D5 -0.80413 0.00000 0.00000 -0.00274 -0.00274 -0.80687 D6 0.96642 0.00000 0.00000 -0.00275 -0.00275 0.96366 D7 -1.54369 0.00000 0.00000 -0.00334 -0.00334 -1.54703 D8 1.21202 0.00001 0.00000 -0.00282 -0.00282 1.20920 D9 2.98257 0.00000 0.00000 -0.00284 -0.00284 2.97973 D10 -0.00151 0.00000 0.00000 0.00416 0.00416 0.00265 D11 -2.09270 0.00000 0.00000 0.00458 0.00458 -2.08812 D12 2.15960 0.00000 0.00000 0.00455 0.00455 2.16416 D13 -2.16287 0.00001 0.00000 0.00434 0.00434 -2.15853 D14 2.02912 0.00001 0.00000 0.00477 0.00477 2.03389 D15 -0.00176 0.00001 0.00000 0.00474 0.00474 0.00298 D16 2.08942 0.00000 0.00000 0.00448 0.00448 2.09391 D17 -0.00177 0.00000 0.00000 0.00491 0.00491 0.00314 D18 -2.03265 0.00000 0.00000 0.00488 0.00488 -2.02777 D19 -0.59088 0.00001 0.00000 0.00274 0.00274 -0.58814 D20 1.60538 0.00000 0.00000 0.00269 0.00269 1.60807 D21 -2.61814 0.00000 0.00000 0.00262 0.00262 -2.61552 D22 -0.58803 0.00001 0.00000 0.00055 0.00055 -0.58747 D23 2.72305 0.00001 0.00000 0.00053 0.00053 2.72358 D24 2.95381 0.00000 0.00000 0.00003 0.00003 2.95384 D25 -0.01830 0.00000 0.00000 0.00001 0.00001 -0.01829 D26 1.14991 0.00000 0.00000 -0.00006 -0.00006 1.14985 D27 -1.82220 0.00000 0.00000 -0.00008 -0.00008 -1.82228 D28 3.05410 0.00001 0.00000 -0.00130 -0.00130 3.05280 D29 1.10720 0.00001 0.00000 -0.00158 -0.00158 1.10562 D30 -1.12149 0.00001 0.00000 -0.00139 -0.00139 -1.12288 D31 0.94347 0.00000 0.00000 -0.00158 -0.00158 0.94189 D32 -1.00343 0.00001 0.00000 -0.00186 -0.00186 -1.00528 D33 3.05106 0.00001 0.00000 -0.00167 -0.00166 3.04940 D34 -1.17983 0.00000 0.00000 -0.00151 -0.00151 -1.18134 D35 -3.12673 0.00001 0.00000 -0.00179 -0.00179 -3.12852 D36 0.92776 0.00001 0.00000 -0.00160 -0.00160 0.92617 D37 -0.00016 0.00000 0.00000 0.00069 0.00069 0.00053 D38 -2.97298 0.00000 0.00000 0.00062 0.00062 -2.97236 D39 2.97265 0.00000 0.00000 0.00071 0.00071 2.97336 D40 -0.00016 0.00000 0.00000 0.00064 0.00064 0.00047 D41 0.58747 0.00000 0.00000 0.00057 0.00057 0.58804 D42 -2.95342 0.00000 0.00000 0.00002 0.00002 -2.95340 D43 -1.14977 0.00000 0.00000 -0.00006 -0.00006 -1.14983 D44 -2.72360 0.00000 0.00000 0.00064 0.00064 -2.72296 D45 0.01870 0.00000 0.00000 0.00008 0.00008 0.01878 D46 1.82234 0.00000 0.00000 0.00001 0.00001 1.82235 D47 -0.56103 0.00000 0.00000 -0.00317 -0.00317 -0.56420 D48 1.54615 0.00000 0.00000 -0.00347 -0.00347 1.54268 D49 -2.72083 0.00000 0.00000 -0.00351 -0.00351 -2.72434 D50 2.96552 0.00000 0.00000 -0.00264 -0.00264 2.96288 D51 -1.21048 0.00000 0.00000 -0.00294 -0.00294 -1.21343 D52 0.80571 0.00000 0.00000 -0.00298 -0.00298 0.80274 D53 1.19533 0.00001 0.00000 -0.00266 -0.00266 1.19267 D54 -2.98067 0.00000 0.00000 -0.00296 -0.00297 -2.98364 D55 -0.96447 0.00000 0.00000 -0.00300 -0.00300 -0.96747 D56 1.00460 0.00000 0.00000 -0.00184 -0.00184 1.00276 D57 -0.94242 0.00000 0.00000 -0.00160 -0.00160 -0.94403 D58 -3.04998 0.00000 0.00000 -0.00167 -0.00167 -3.05165 D59 -1.10621 -0.00001 0.00000 -0.00151 -0.00151 -1.10772 D60 -3.05324 -0.00001 0.00000 -0.00127 -0.00127 -3.05451 D61 1.12239 -0.00001 0.00000 -0.00134 -0.00134 1.12105 D62 3.12786 -0.00001 0.00000 -0.00171 -0.00171 3.12616 D63 1.18084 0.00000 0.00000 -0.00147 -0.00147 1.17937 D64 -0.92671 0.00000 0.00000 -0.00154 -0.00154 -0.92825 D65 -1.60708 0.00000 0.00000 0.00272 0.00272 -1.60435 D66 0.58905 0.00000 0.00000 0.00296 0.00296 0.59201 D67 2.61647 0.00000 0.00000 0.00275 0.00274 2.61922 D68 -0.34993 0.00000 0.00000 -0.00413 -0.00413 -0.35406 D69 0.35295 -0.00001 0.00000 -0.00439 -0.00439 0.34856 D70 -1.94901 0.00000 0.00000 -0.00035 -0.00035 -1.94936 D71 0.00588 0.00000 0.00000 -0.00040 -0.00040 0.00548 D72 2.68734 0.00000 0.00000 -0.00054 -0.00054 2.68680 D73 1.20302 0.00000 0.00000 -0.00032 -0.00032 1.20270 D74 -3.12528 -0.00001 0.00000 -0.00037 -0.00037 -3.12565 D75 -0.44382 0.00000 0.00000 -0.00050 -0.00050 -0.44432 D76 -0.00927 0.00000 0.00000 0.00027 0.00027 -0.00900 D77 3.12406 0.00001 0.00000 0.00025 0.00025 3.12431 D78 -0.00068 0.00000 0.00000 0.00217 0.00217 0.00149 D79 1.86200 0.00000 0.00000 0.00128 0.00128 1.86328 D80 -1.77277 0.00000 0.00000 0.00126 0.00126 -1.77151 D81 -1.86296 0.00000 0.00000 0.00125 0.00125 -1.86171 D82 -0.00028 0.00000 0.00000 0.00036 0.00036 0.00008 D83 2.64813 0.00000 0.00000 0.00034 0.00034 2.64847 D84 1.77225 -0.00001 0.00000 0.00143 0.00143 1.77369 D85 -2.64824 -0.00001 0.00000 0.00054 0.00054 -2.64770 D86 0.00017 0.00000 0.00000 0.00052 0.00052 0.00069 D87 0.67633 0.00001 0.00000 0.00205 0.00205 0.67838 D88 2.43589 0.00001 0.00000 0.00297 0.00297 2.43885 D89 -1.25949 0.00001 0.00000 0.00280 0.00280 -1.25669 D90 1.94934 0.00000 0.00000 -0.00013 -0.00013 1.94921 D91 -1.20211 -0.00001 0.00000 0.00007 0.00007 -1.20205 D92 -0.00541 0.00000 0.00000 -0.00021 -0.00021 -0.00562 D93 3.12632 -0.00001 0.00000 -0.00001 -0.00001 3.12631 D94 -2.68733 0.00000 0.00000 -0.00014 -0.00014 -2.68747 D95 0.44440 -0.00001 0.00000 0.00006 0.00006 0.44446 D96 -0.67787 0.00000 0.00000 0.00220 0.00220 -0.67567 D97 1.25721 0.00000 0.00000 0.00306 0.00306 1.26027 D98 -2.43765 0.00000 0.00000 0.00302 0.00302 -2.43463 D99 0.00910 0.00000 0.00000 -0.00005 -0.00005 0.00905 D100 -3.12469 0.00000 0.00000 -0.00020 -0.00020 -3.12489 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008423 0.001800 NO RMS Displacement 0.001712 0.001200 NO Predicted change in Energy=-8.748525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388476 0.814018 0.494289 2 6 0 -1.270087 1.381138 -0.311208 3 6 0 -0.817122 0.707068 -1.443015 4 6 0 -0.848395 -0.689915 -1.436779 5 6 0 -1.331479 -1.332727 -0.299241 6 6 0 -2.424150 -0.708499 0.499389 7 1 0 -1.096855 2.465039 -0.209671 8 1 0 -2.338900 1.199291 1.547329 9 1 0 -3.350658 1.203329 0.057637 10 1 0 -0.356128 -1.260488 -2.239004 11 1 0 -1.206762 -2.422279 -0.187365 12 1 0 -3.402283 -1.055192 0.062124 13 1 0 -2.395657 -1.088655 1.555063 14 1 0 -0.300348 1.247827 -2.250458 15 6 0 1.490195 1.102277 0.255403 16 6 0 0.283480 0.699068 1.029331 17 6 0 0.250512 -0.708999 1.036682 18 6 0 1.436891 -1.176345 0.267408 19 8 0 2.155599 -0.055612 -0.193667 20 1 0 -0.127681 1.357577 1.798581 21 1 0 -0.191347 -1.339526 1.812339 22 8 0 1.896505 -2.268919 -0.023855 23 8 0 2.000654 2.169030 -0.046691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490383 0.000000 3 C 2.496745 1.393030 0.000000 4 C 2.891830 2.394575 1.397347 0.000000 5 C 2.521000 2.714585 2.394483 1.393043 0.000000 6 C 1.522944 2.521014 2.891246 2.496416 1.490436 7 H 2.211270 1.102343 2.165606 3.394298 3.806060 8 H 1.122403 2.151649 3.391202 3.833485 3.291782 9 H 1.126066 2.120481 2.986142 3.475482 3.261293 10 H 3.988094 3.395571 2.171956 1.100657 2.172374 11 H 3.512082 3.805959 3.394303 2.165767 1.102359 12 H 2.169911 3.259039 3.471896 2.983703 2.120340 13 H 2.178407 3.293896 3.834693 3.391774 2.151857 14 H 3.475932 2.172293 1.100654 2.171928 3.395547 15 C 3.896697 2.831602 2.892149 3.397710 3.768118 16 C 2.727422 2.162369 2.706268 3.048297 2.915714 17 C 3.094839 2.915082 3.048604 2.706652 2.162503 18 C 4.318153 3.768719 3.399024 2.891953 2.830091 19 O 4.677408 3.716637 3.313551 3.312347 3.715088 20 H 2.666051 2.399346 3.377341 3.896050 3.617695 21 H 3.346996 3.615957 3.895827 3.377939 2.399732 22 O 5.304152 4.840743 4.270162 3.467576 3.372265 23 O 4.625275 3.374684 3.467983 4.268839 4.840371 6 7 8 9 10 6 C 0.000000 7 H 3.512239 0.000000 8 H 2.178327 2.496366 0.000000 9 H 2.169943 2.596728 1.800793 0.000000 10 H 3.475658 4.306555 4.931350 4.506902 0.000000 11 H 2.211494 4.888604 4.172130 4.219165 2.506503 12 H 1.126118 4.216740 2.901605 2.259115 3.823140 13 H 1.122398 4.174915 2.288663 2.899570 4.310933 14 H 3.987406 2.506160 4.310596 3.825399 2.508962 15 C 4.319784 2.960784 4.042332 4.845945 3.900466 16 C 3.097313 2.561075 2.719453 3.795449 3.864062 17 C 2.728094 3.666512 3.256898 4.193323 3.376724 18 C 3.896194 4.461742 4.640952 5.350465 3.082871 19 O 4.677679 4.114899 4.980599 5.653933 3.455995 20 H 3.351169 2.489748 2.231069 3.666369 4.817524 21 H 2.665978 4.402633 3.335836 4.418862 4.055462 22 O 4.623500 5.604024 5.695240 6.292526 3.316349 23 O 5.306342 3.115885 4.723666 5.438750 4.703430 11 12 13 14 15 11 H 0.000000 12 H 2.598363 0.000000 13 H 2.495612 1.800912 0.000000 14 H 4.306694 4.502658 4.932693 0.000000 15 C 4.460058 5.350549 4.646412 3.083272 0.000000 16 C 3.666604 4.194970 3.263453 3.376242 1.489195 17 C 2.560716 3.796383 2.723062 3.864958 2.329792 18 C 2.957713 4.845041 4.044029 3.903108 2.279277 19 O 4.111766 5.652844 4.983890 3.458471 1.408948 20 H 4.404056 4.422641 3.344707 4.054205 2.250355 21 H 2.490430 3.667999 2.233408 4.817945 3.348736 22 O 3.111354 5.436698 4.723205 4.706530 3.407057 23 O 5.602448 6.292787 5.701375 3.316596 1.220570 16 17 18 19 20 16 C 0.000000 17 C 1.408472 0.000000 18 C 2.329819 1.489191 0.000000 19 O 2.360104 2.360090 1.408961 0.000000 20 H 1.092901 2.234783 3.348602 3.343579 0.000000 21 H 2.234822 1.092908 2.250466 3.343747 2.697889 22 O 3.538361 2.503474 1.220573 2.234881 4.535425 23 O 2.503456 3.538325 3.407054 2.234870 2.931432 21 22 23 21 H 0.000000 22 O 2.931639 0.000000 23 O 4.535507 4.439230 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 -2.401119 -0.761183 -0.516992 2 6 0 -1.303709 -1.357741 0.296061 3 6 0 -0.846339 -0.699879 1.435606 4 6 0 -0.845689 0.697468 1.436379 5 6 0 -1.303086 1.356844 0.297704 6 6 0 -2.402017 0.761758 -0.514468 7 1 0 -1.154274 -2.444795 0.190498 8 1 0 -2.350270 -1.142205 -1.571517 9 1 0 -3.376062 -1.130590 -0.091493 10 1 0 -0.348236 1.252616 2.246192 11 1 0 -1.152493 2.443809 0.192711 12 1 0 -3.376129 1.128515 -0.084657 13 1 0 -2.354766 1.146450 -1.567823 14 1 0 -0.349777 -1.256345 2.245057 15 6 0 1.467508 -1.139191 -0.242978 16 6 0 0.277759 -0.704639 -1.026155 17 6 0 0.276978 0.703833 -1.026453 18 6 0 1.466291 1.140086 -0.243571 19 8 0 2.154814 0.000926 0.218407 20 1 0 -0.140933 -1.349717 -1.802688 21 1 0 -0.142948 1.348171 -1.802944 22 8 0 1.947892 2.220399 0.057731 23 8 0 1.950596 -2.218830 0.058344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577633 0.8581993 0.6510028 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 468.6285426797 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 0.000004 -0.000087 Ang= -0.03 deg. 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) = -0.515045997560E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070064 -0.000029581 0.000062985 2 6 0.000067079 0.000017518 -0.000073159 3 6 0.000010210 -0.000092770 -0.000032111 4 6 0.000015697 0.000086018 -0.000014837 5 6 0.000041835 -0.000004071 -0.000031968 6 6 -0.000051562 -0.000000062 0.000032378 7 1 0.000019067 0.000019561 0.000007634 8 1 -0.000005563 0.000012702 0.000033598 9 1 -0.000033637 0.000000886 -0.000020589 10 1 -0.000004501 0.000018455 0.000017040 11 1 -0.000000413 -0.000003135 -0.000009668 12 1 -0.000017700 -0.000004091 0.000004476 13 1 0.000012653 0.000000401 0.000016390 14 1 -0.000000792 -0.000016190 0.000012981 15 6 0.000030284 0.000005557 0.000005040 16 6 -0.000014601 -0.000016681 0.000028286 17 6 0.000009690 -0.000013001 0.000011506 18 6 -0.000008506 0.000005723 -0.000034808 19 8 0.000041093 -0.000003509 -0.000031528 20 1 -0.000025702 0.000015914 0.000011300 21 1 -0.000027306 0.000000695 0.000000334 22 8 0.000013971 0.000012037 0.000014894 23 8 -0.000001229 -0.000012377 -0.000010176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092770 RMS 0.000029227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108065 RMS 0.000016070 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 17 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07094 0.00092 0.00264 0.00766 0.01004 Eigenvalues --- 0.01345 0.01947 0.01995 0.02160 0.02275 Eigenvalues --- 0.02669 0.02886 0.02918 0.03392 0.03526 Eigenvalues --- 0.03544 0.03718 0.03919 0.04104 0.04785 Eigenvalues --- 0.04971 0.05043 0.05437 0.06504 0.06664 Eigenvalues --- 0.06853 0.07231 0.07537 0.07816 0.08842 Eigenvalues --- 0.09367 0.10956 0.11310 0.14044 0.15654 Eigenvalues --- 0.15667 0.16928 0.20481 0.24970 0.25094 Eigenvalues --- 0.26345 0.27010 0.29336 0.29528 0.30876 Eigenvalues --- 0.30949 0.31341 0.32439 0.33210 0.33368 Eigenvalues --- 0.33440 0.33479 0.33584 0.33682 0.34824 Eigenvalues --- 0.38622 0.42863 0.44533 0.45279 0.53453 Eigenvalues --- 0.63377 0.95582 1.04955 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D84 1 0.56232 0.54071 -0.13251 0.12937 -0.12064 D41 R5 R22 D95 D80 1 -0.11998 -0.11983 -0.11951 -0.11748 0.11589 RFO step: Lambda0=7.449815070D-11 Lambda=-4.36653236D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111774 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81642 0.00011 0.00000 0.00037 0.00037 2.81678 R2 2.87795 0.00000 0.00000 0.00005 0.00005 2.87799 R3 2.12103 0.00003 0.00000 0.00008 0.00008 2.12111 R4 2.12796 0.00004 0.00000 0.00014 0.00014 2.12810 R5 2.63245 0.00002 0.00000 0.00004 0.00004 2.63249 R6 2.08313 0.00002 0.00000 0.00007 0.00007 2.08319 R7 4.08628 0.00000 0.00000 0.00005 0.00005 4.08634 R8 2.64060 -0.00009 0.00000 -0.00025 -0.00025 2.64035 R9 2.07993 -0.00002 0.00000 -0.00006 -0.00006 2.07988 R10 2.63247 0.00002 0.00000 0.00000 0.00000 2.63247 R11 2.07994 -0.00002 0.00000 -0.00007 -0.00007 2.07987 R12 2.81652 0.00007 0.00000 0.00024 0.00024 2.81676 R13 2.08316 0.00000 0.00000 0.00002 0.00002 2.08317 R14 4.08654 0.00000 0.00000 -0.00027 -0.00027 4.08627 R15 2.12806 0.00001 0.00000 0.00002 0.00002 2.12807 R16 2.12103 0.00001 0.00000 0.00006 0.00006 2.12108 R17 4.21611 0.00002 0.00000 0.00196 0.00196 4.21807 R18 4.22053 0.00001 0.00000 -0.00215 -0.00215 4.21838 R19 2.81417 0.00005 0.00000 0.00013 0.00013 2.81430 R20 2.66253 0.00001 0.00000 0.00003 0.00003 2.66255 R21 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R22 2.66163 0.00000 0.00000 0.00002 0.00001 2.66164 R23 2.06528 0.00004 0.00000 0.00007 0.00007 2.06536 R24 2.81416 0.00004 0.00000 0.00012 0.00012 2.81429 R25 2.06530 0.00002 0.00000 0.00005 0.00005 2.06535 R26 2.66255 0.00001 0.00000 0.00001 0.00001 2.66256 R27 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 A1 1.98210 -0.00002 0.00000 -0.00013 -0.00013 1.98197 A2 1.92123 0.00000 0.00000 0.00014 0.00014 1.92137 A3 1.87555 0.00001 0.00000 -0.00007 -0.00007 1.87549 A4 1.91883 0.00002 0.00000 0.00008 0.00008 1.91892 A5 1.90383 0.00000 0.00000 -0.00008 -0.00008 1.90375 A6 1.85758 0.00000 0.00000 0.00006 0.00006 1.85764 A7 2.09323 0.00001 0.00000 -0.00018 -0.00018 2.09305 A8 2.02895 -0.00001 0.00000 0.00012 0.00012 2.02908 A9 1.65495 0.00000 0.00000 0.00024 0.00024 1.65519 A10 2.09385 0.00000 0.00000 0.00005 0.00005 2.09390 A11 1.68851 0.00000 0.00000 0.00007 0.00007 1.68858 A12 1.71140 0.00000 0.00000 -0.00028 -0.00028 1.71112 A13 2.06333 0.00000 0.00000 -0.00005 -0.00005 2.06327 A14 2.10711 0.00001 0.00000 0.00009 0.00009 2.10720 A15 2.10013 -0.00001 0.00000 -0.00006 -0.00006 2.10007 A16 2.06318 0.00002 0.00000 0.00009 0.00009 2.06327 A17 2.10017 -0.00002 0.00000 -0.00010 -0.00010 2.10007 A18 2.10722 0.00000 0.00000 -0.00002 -0.00002 2.10720 A19 2.09270 0.00001 0.00000 0.00034 0.00034 2.09303 A20 2.09407 0.00000 0.00000 -0.00015 -0.00015 2.09392 A21 1.68874 -0.00001 0.00000 -0.00018 -0.00018 1.68856 A22 2.02920 -0.00001 0.00000 -0.00016 -0.00016 2.02904 A23 1.65539 0.00000 0.00000 -0.00012 -0.00012 1.65527 A24 1.71087 0.00000 0.00000 0.00026 0.00026 1.71113 A25 1.98203 -0.00001 0.00000 -0.00004 -0.00004 1.98199 A26 1.90374 0.00000 0.00000 0.00001 0.00001 1.90375 A27 1.91895 0.00001 0.00000 -0.00004 -0.00004 1.91891 A28 1.87526 0.00001 0.00000 0.00019 0.00019 1.87544 A29 1.92146 0.00000 0.00000 -0.00011 -0.00011 1.92135 A30 1.85770 0.00000 0.00000 -0.00001 -0.00001 1.85770 A31 1.74547 0.00000 0.00000 -0.00124 -0.00124 1.74423 A32 1.74309 0.00000 0.00000 0.00105 0.00105 1.74414 A33 1.90267 0.00002 0.00000 0.00007 0.00007 1.90274 A34 2.35201 0.00000 0.00000 0.00001 0.00001 2.35203 A35 2.02846 -0.00002 0.00000 -0.00008 -0.00008 2.02838 A36 1.74629 0.00000 0.00000 -0.00061 -0.00061 1.74567 A37 1.87733 0.00000 0.00000 0.00025 0.00025 1.87758 A38 1.54680 0.00000 0.00000 0.00001 0.00001 1.54681 A39 1.86749 -0.00001 0.00000 -0.00002 -0.00002 1.86747 A40 2.10308 0.00001 0.00000 0.00016 0.00016 2.10324 A41 2.20171 0.00001 0.00000 0.00003 0.00002 2.20173 A42 1.87784 0.00000 0.00000 -0.00028 -0.00028 1.87757 A43 1.74484 0.00001 0.00000 0.00090 0.00090 1.74574 A44 1.54707 0.00000 0.00000 -0.00032 -0.00032 1.54675 A45 1.86752 -0.00001 0.00000 -0.00006 -0.00006 1.86747 A46 2.20176 0.00000 0.00000 -0.00001 -0.00001 2.20176 A47 2.10326 0.00001 0.00000 -0.00004 -0.00004 2.10322 A48 1.90265 0.00003 0.00000 0.00010 0.00010 1.90275 A49 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A50 2.02845 -0.00002 0.00000 -0.00008 -0.00008 2.02837 A51 1.88440 -0.00003 0.00000 -0.00010 -0.00010 1.88431 A52 1.82436 0.00002 0.00000 0.00109 0.00108 1.82544 A53 1.82603 0.00002 0.00000 -0.00060 -0.00060 1.82543 D1 0.56022 -0.00001 0.00000 0.00190 0.00190 0.56212 D2 -2.96674 0.00000 0.00000 0.00188 0.00188 -2.96486 D3 -1.19621 -0.00001 0.00000 0.00171 0.00171 -1.19450 D4 2.72009 -0.00001 0.00000 0.00203 0.00203 2.72212 D5 -0.80687 0.00000 0.00000 0.00200 0.00200 -0.80486 D6 0.96366 0.00000 0.00000 0.00184 0.00184 0.96550 D7 -1.54703 0.00000 0.00000 0.00213 0.00213 -1.54490 D8 1.20920 0.00001 0.00000 0.00211 0.00211 1.21131 D9 2.97973 0.00000 0.00000 0.00194 0.00194 2.98167 D10 0.00265 0.00000 0.00000 -0.00255 -0.00255 0.00009 D11 -2.08812 -0.00001 0.00000 -0.00277 -0.00277 -2.09089 D12 2.16416 -0.00001 0.00000 -0.00275 -0.00275 2.16141 D13 -2.15853 0.00001 0.00000 -0.00271 -0.00271 -2.16124 D14 2.03389 0.00000 0.00000 -0.00293 -0.00293 2.03096 D15 0.00298 0.00000 0.00000 -0.00291 -0.00291 0.00008 D16 2.09391 0.00000 0.00000 -0.00278 -0.00278 2.09113 D17 0.00314 0.00000 0.00000 -0.00300 -0.00300 0.00014 D18 -2.02777 -0.00001 0.00000 -0.00298 -0.00298 -2.03075 D19 -0.58814 0.00001 0.00000 -0.00184 -0.00184 -0.58998 D20 1.60807 -0.00001 0.00000 -0.00184 -0.00184 1.60623 D21 -2.61552 0.00000 0.00000 -0.00186 -0.00186 -2.61738 D22 -0.58747 0.00000 0.00000 -0.00030 -0.00030 -0.58777 D23 2.72358 0.00001 0.00000 -0.00017 -0.00017 2.72341 D24 2.95384 -0.00001 0.00000 -0.00029 -0.00029 2.95356 D25 -0.01829 0.00000 0.00000 -0.00016 -0.00016 -0.01845 D26 1.14985 0.00000 0.00000 -0.00001 -0.00001 1.14984 D27 -1.82228 0.00000 0.00000 0.00012 0.00012 -1.82217 D28 3.05280 0.00001 0.00000 0.00098 0.00098 3.05377 D29 1.10562 0.00002 0.00000 0.00117 0.00117 1.10679 D30 -1.12288 0.00001 0.00000 0.00109 0.00109 -1.12179 D31 0.94189 0.00000 0.00000 0.00111 0.00111 0.94300 D32 -1.00528 0.00002 0.00000 0.00131 0.00131 -1.00398 D33 3.04940 0.00001 0.00000 0.00122 0.00122 3.05062 D34 -1.18134 0.00000 0.00000 0.00111 0.00111 -1.18023 D35 -3.12852 0.00001 0.00000 0.00130 0.00130 -3.12721 D36 0.92617 0.00001 0.00000 0.00122 0.00122 0.92739 D37 0.00053 0.00000 0.00000 -0.00049 -0.00049 0.00003 D38 -2.97236 0.00000 0.00000 -0.00032 -0.00032 -2.97268 D39 2.97336 0.00000 0.00000 -0.00060 -0.00060 2.97276 D40 0.00047 0.00000 0.00000 -0.00043 -0.00043 0.00005 D41 0.58804 0.00000 0.00000 -0.00027 -0.00027 0.58777 D42 -2.95340 0.00000 0.00000 -0.00025 -0.00025 -2.95365 D43 -1.14983 0.00000 0.00000 -0.00010 -0.00010 -1.14993 D44 -2.72296 0.00000 0.00000 -0.00045 -0.00046 -2.72342 D45 0.01878 0.00000 0.00000 -0.00043 -0.00043 0.01835 D46 1.82235 0.00000 0.00000 -0.00028 -0.00028 1.82207 D47 -0.56420 0.00001 0.00000 0.00194 0.00194 -0.56226 D48 1.54268 0.00001 0.00000 0.00206 0.00206 1.54474 D49 -2.72434 0.00001 0.00000 0.00210 0.00210 -2.72224 D50 2.96288 0.00001 0.00000 0.00192 0.00192 2.96480 D51 -1.21343 0.00000 0.00000 0.00204 0.00204 -1.21139 D52 0.80274 0.00001 0.00000 0.00208 0.00208 0.80481 D53 1.19267 0.00001 0.00000 0.00172 0.00172 1.19439 D54 -2.98364 0.00000 0.00000 0.00184 0.00184 -2.98179 D55 -0.96747 0.00001 0.00000 0.00188 0.00188 -0.96559 D56 1.00276 -0.00001 0.00000 0.00132 0.00132 1.00408 D57 -0.94403 0.00000 0.00000 0.00110 0.00110 -0.94292 D58 -3.05165 0.00000 0.00000 0.00113 0.00113 -3.05052 D59 -1.10772 -0.00002 0.00000 0.00103 0.00103 -1.10669 D60 -3.05451 -0.00001 0.00000 0.00081 0.00081 -3.05370 D61 1.12105 -0.00002 0.00000 0.00084 0.00084 1.12190 D62 3.12616 -0.00001 0.00000 0.00118 0.00118 3.12733 D63 1.17937 0.00000 0.00000 0.00096 0.00096 1.18033 D64 -0.92825 -0.00001 0.00000 0.00099 0.00099 -0.92726 D65 -1.60435 0.00000 0.00000 -0.00189 -0.00189 -1.60624 D66 0.59201 -0.00001 0.00000 -0.00204 -0.00204 0.58997 D67 2.61922 0.00000 0.00000 -0.00188 -0.00188 2.61734 D68 -0.35406 0.00001 0.00000 0.00272 0.00272 -0.35135 D69 0.34856 -0.00001 0.00000 0.00283 0.00283 0.35139 D70 -1.94936 0.00000 0.00000 0.00016 0.00016 -1.94920 D71 0.00548 0.00000 0.00000 0.00018 0.00018 0.00566 D72 2.68680 0.00001 0.00000 0.00048 0.00048 2.68729 D73 1.20270 0.00000 0.00000 -0.00026 -0.00026 1.20244 D74 -3.12565 -0.00001 0.00000 -0.00024 -0.00024 -3.12588 D75 -0.44432 0.00000 0.00000 0.00007 0.00007 -0.44426 D76 -0.00900 0.00000 0.00000 -0.00022 -0.00022 -0.00922 D77 3.12431 0.00001 0.00000 0.00011 0.00011 3.12442 D78 0.00149 -0.00001 0.00000 -0.00154 -0.00154 -0.00005 D79 1.86328 -0.00001 0.00000 -0.00066 -0.00066 1.86262 D80 -1.77151 0.00000 0.00000 -0.00088 -0.00088 -1.77239 D81 -1.86171 0.00000 0.00000 -0.00094 -0.00094 -1.86265 D82 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00002 D83 2.64847 0.00000 0.00000 -0.00029 -0.00029 2.64819 D84 1.77369 -0.00001 0.00000 -0.00131 -0.00131 1.77238 D85 -2.64770 -0.00001 0.00000 -0.00043 -0.00043 -2.64814 D86 0.00069 0.00000 0.00000 -0.00066 -0.00066 0.00003 D87 0.67838 0.00001 0.00000 -0.00130 -0.00130 0.67708 D88 2.43885 0.00001 0.00000 -0.00199 -0.00199 2.43686 D89 -1.25669 0.00001 0.00000 -0.00163 -0.00163 -1.25832 D90 1.94921 0.00000 0.00000 -0.00003 -0.00003 1.94918 D91 -1.20205 -0.00001 0.00000 -0.00058 -0.00058 -1.20263 D92 -0.00562 0.00000 0.00000 -0.00007 -0.00007 -0.00569 D93 3.12631 -0.00001 0.00000 -0.00062 -0.00062 3.12568 D94 -2.68747 0.00000 0.00000 0.00012 0.00012 -2.68735 D95 0.44446 -0.00001 0.00000 -0.00043 -0.00043 0.44403 D96 -0.67567 0.00000 0.00000 -0.00143 -0.00143 -0.67709 D97 1.26027 -0.00001 0.00000 -0.00203 -0.00203 1.25824 D98 -2.43463 -0.00001 0.00000 -0.00228 -0.00228 -2.43691 D99 0.00905 0.00000 0.00000 0.00018 0.00018 0.00923 D100 -3.12489 0.00001 0.00000 0.00062 0.00062 -3.12427 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005363 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-2.183698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388938 0.814576 0.493552 2 6 0 -1.269583 1.381128 -0.311362 3 6 0 -0.816699 0.706773 -1.443058 4 6 0 -0.848820 -0.690057 -1.436752 5 6 0 -1.332024 -1.332634 -0.299130 6 6 0 -2.424001 -0.707974 0.500347 7 1 0 -1.095522 2.464911 -0.209613 8 1 0 -2.340980 1.201178 1.546225 9 1 0 -3.350735 1.202932 0.055012 10 1 0 -0.356925 -1.260856 -2.238995 11 1 0 -1.208038 -2.422312 -0.187581 12 1 0 -3.402674 -1.055541 0.064962 13 1 0 -2.393754 -1.086951 1.556428 14 1 0 -0.299288 1.247100 -2.250342 15 6 0 1.489881 1.102490 0.256244 16 6 0 0.283166 0.698211 1.029740 17 6 0 0.250791 -0.709883 1.036039 18 6 0 1.437500 -1.176099 0.266462 19 8 0 2.155763 -0.054753 -0.193828 20 1 0 -0.128675 1.356025 1.799276 21 1 0 -0.190705 -1.341187 1.811310 22 8 0 1.897920 -2.268236 -0.025142 23 8 0 1.999849 2.169666 -0.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490578 0.000000 3 C 2.496801 1.393052 0.000000 4 C 2.891705 2.394441 1.397213 0.000000 5 C 2.521096 2.714508 2.394434 1.393046 0.000000 6 C 1.522969 2.521091 2.891670 2.496772 1.490563 7 H 2.211555 1.102378 2.165682 3.394194 3.805956 8 H 1.122444 2.151953 3.391708 3.834249 3.292952 9 H 1.126140 2.120655 2.985251 3.473952 3.260322 10 H 3.987895 3.395408 2.171744 1.100621 2.172336 11 H 3.512252 3.805951 3.394192 2.165681 1.102367 12 H 2.169951 3.260222 3.473779 2.985112 2.120598 13 H 2.178424 3.292994 3.834248 3.391677 2.151912 14 H 3.476013 2.172344 1.100624 2.171748 3.395408 15 C 3.896723 2.830982 2.892150 3.398379 3.768477 16 C 2.727852 2.162397 2.706382 3.048321 2.915316 17 C 3.096197 2.915365 3.048339 2.706332 2.162360 18 C 4.319258 3.768499 3.398393 2.892133 2.831018 19 O 4.677877 3.715988 3.313009 3.313003 3.716010 20 H 2.665871 2.399394 3.377519 3.895758 3.616662 21 H 3.349034 3.616727 3.895757 3.377424 2.399300 22 O 5.305650 4.840749 4.269698 3.468122 3.373864 23 O 4.624711 3.373698 3.468008 4.269592 4.840659 6 7 8 9 10 6 C 0.000000 7 H 3.512279 0.000000 8 H 2.178443 2.496228 0.000000 9 H 2.169959 2.597808 1.800924 0.000000 10 H 3.475986 4.306421 4.932137 4.505065 0.000000 11 H 2.211508 4.888568 4.173646 4.218103 2.506326 12 H 1.126128 4.218048 2.900709 2.259091 3.824521 13 H 1.122427 4.173731 2.288760 2.900625 4.310933 14 H 3.987858 2.506318 4.310978 3.824648 2.508644 15 C 4.319241 2.959312 4.043426 4.845838 3.901579 16 C 3.096186 2.560860 2.721374 3.796060 3.864231 17 C 2.727908 3.666542 3.260325 4.194313 3.376201 18 C 3.896798 4.460919 4.643937 5.350859 3.082930 19 O 4.677908 4.113370 4.982554 5.653779 3.457021 20 H 3.349004 2.489991 2.232108 3.667092 4.817447 21 H 2.665932 4.403318 3.340295 4.420737 4.054510 22 O 4.624884 5.603339 5.698623 6.293155 3.316667 23 O 5.305550 3.113765 4.723697 5.438139 4.704861 11 12 13 14 15 11 H 0.000000 12 H 2.597744 0.000000 13 H 2.496133 1.800938 0.000000 14 H 4.306436 4.504863 4.932146 0.000000 15 C 4.460939 5.350775 4.644001 3.083020 0.000000 16 C 3.666500 4.194265 3.260383 3.376310 1.489261 17 C 2.560828 3.796087 2.721507 3.864281 2.329833 18 C 2.959405 4.845867 4.043571 3.901618 2.279213 19 O 4.113457 5.653740 4.982663 3.457072 1.408963 20 H 4.403232 4.420697 3.340312 4.054673 2.250545 21 H 2.489852 3.667161 2.232269 4.817472 3.348755 22 O 3.114016 5.438294 4.723903 4.704978 3.406973 23 O 5.603310 6.292960 5.698633 3.316613 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.408480 0.000000 18 C 2.329832 1.489257 0.000000 19 O 2.360232 2.360231 1.408965 0.000000 20 H 1.092940 2.234838 3.348742 3.343863 0.000000 21 H 2.234849 1.092936 2.250526 3.343861 2.697952 22 O 3.538363 2.503518 1.220567 2.234825 4.535510 23 O 2.503522 3.538365 3.406977 2.234826 2.931659 21 22 23 21 H 0.000000 22 O 2.931609 0.000000 23 O 4.535543 4.439117 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 -2.401806 -0.761430 -0.515794 2 6 0 -1.303488 -1.357227 0.296947 3 6 0 -0.846031 -0.698585 1.436034 4 6 0 -0.845981 0.698628 1.436025 5 6 0 -1.303428 1.357281 0.296949 6 6 0 -2.401804 0.761539 -0.515725 7 1 0 -1.153417 -2.444261 0.191723 8 1 0 -2.352716 -1.144286 -1.569783 9 1 0 -3.376409 -1.129511 -0.088176 10 1 0 -0.348766 1.254329 2.245555 11 1 0 -1.153375 2.444307 0.191723 12 1 0 -3.376336 1.129581 -0.087944 13 1 0 -2.352792 1.144474 -1.569671 14 1 0 -0.348890 -1.254315 2.245596 15 6 0 1.466935 -1.139644 -0.243308 16 6 0 0.277255 -0.704205 -1.026222 17 6 0 0.277309 0.704275 -1.026173 18 6 0 1.467032 1.139570 -0.243253 19 8 0 2.154916 -0.000079 0.218482 20 1 0 -0.142243 -1.348887 -1.802704 21 1 0 -0.142155 1.349064 -1.802579 22 8 0 1.949628 2.219492 0.057833 23 8 0 1.949348 -2.219626 0.057857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578167 0.8580884 0.6509490 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 468.6214462750 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000016 0.000154 Ang= 0.02 deg. 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) = -0.515047906165E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011348 0.000012936 -0.000019463 2 6 -0.000021892 -0.000000049 0.000032962 3 6 -0.000004365 0.000022251 0.000002108 4 6 -0.000002730 -0.000016546 -0.000003850 5 6 -0.000017712 -0.000002721 0.000027128 6 6 0.000010443 -0.000001720 -0.000016904 7 1 -0.000003564 -0.000009613 0.000001962 8 1 0.000009498 -0.000003663 -0.000012815 9 1 0.000015884 -0.000002754 0.000000965 10 1 0.000000936 -0.000010334 -0.000004631 11 1 0.000001260 0.000001465 0.000000989 12 1 0.000006412 0.000000097 0.000002268 13 1 0.000006431 -0.000000447 -0.000002458 14 1 0.000001535 0.000009073 -0.000001591 15 6 -0.000017046 -0.000004310 -0.000000772 16 6 0.000019253 0.000020661 -0.000007678 17 6 0.000011351 -0.000019297 -0.000010532 18 6 -0.000004618 0.000005816 0.000007204 19 8 -0.000016521 -0.000000841 0.000013085 20 1 -0.000002245 -0.000006056 -0.000008315 21 1 -0.000002364 0.000006253 -0.000002628 22 8 -0.000002672 -0.000003526 -0.000001238 23 8 0.000001378 0.000003325 0.000004204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032962 RMS 0.000010773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035906 RMS 0.000005910 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 11 12 13 14 15 16 17 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07074 0.00044 0.00289 0.00765 0.01017 Eigenvalues --- 0.01328 0.01907 0.01980 0.02138 0.02246 Eigenvalues --- 0.02664 0.02831 0.02859 0.03389 0.03496 Eigenvalues --- 0.03522 0.03675 0.03911 0.04091 0.04775 Eigenvalues --- 0.04940 0.05017 0.05420 0.06493 0.06663 Eigenvalues --- 0.06797 0.07198 0.07536 0.07799 0.08843 Eigenvalues --- 0.09355 0.10964 0.11310 0.14038 0.15644 Eigenvalues --- 0.15662 0.16921 0.20485 0.24969 0.25094 Eigenvalues --- 0.26366 0.27165 0.29336 0.29531 0.30884 Eigenvalues --- 0.30983 0.31342 0.32534 0.33225 0.33367 Eigenvalues --- 0.33450 0.33494 0.33585 0.33690 0.34861 Eigenvalues --- 0.38746 0.42863 0.44615 0.45362 0.53529 Eigenvalues --- 0.63499 0.95584 1.04972 Eigenvectors required to have negative eigenvalues: R7 R14 D85 D83 D84 1 0.56365 0.54272 -0.13250 0.12840 -0.12137 D41 R5 R22 D80 D95 1 -0.12001 -0.11936 -0.11892 0.11541 -0.11526 RFO step: Lambda0=2.662265478D-10 Lambda=-3.14640404D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029820 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81678 -0.00004 0.00000 -0.00016 -0.00016 2.81662 R2 2.87799 0.00000 0.00000 -0.00003 -0.00003 2.87796 R3 2.12111 -0.00001 0.00000 -0.00006 -0.00006 2.12105 R4 2.12810 -0.00001 0.00000 -0.00006 -0.00006 2.12804 R5 2.63249 0.00000 0.00000 0.00000 0.00000 2.63248 R6 2.08319 -0.00001 0.00000 -0.00004 -0.00004 2.08316 R7 4.08634 0.00000 0.00000 0.00005 0.00005 4.08639 R8 2.64035 0.00003 0.00000 0.00011 0.00011 2.64046 R9 2.07988 0.00001 0.00000 0.00002 0.00002 2.07990 R10 2.63247 0.00000 0.00000 0.00001 0.00001 2.63249 R11 2.07987 0.00001 0.00000 0.00004 0.00004 2.07991 R12 2.81676 -0.00002 0.00000 -0.00010 -0.00010 2.81665 R13 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R14 4.08627 0.00000 0.00000 0.00002 0.00002 4.08628 R15 2.12807 -0.00001 0.00000 -0.00004 -0.00004 2.12804 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 4.21807 -0.00001 0.00000 0.00013 0.00013 4.21820 R18 4.21838 -0.00001 0.00000 -0.00050 -0.00050 4.21787 R19 2.81430 -0.00002 0.00000 -0.00009 -0.00009 2.81420 R20 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66164 0.00001 0.00000 0.00001 0.00001 2.66165 R23 2.06536 -0.00001 0.00000 -0.00004 -0.00004 2.06532 R24 2.81429 -0.00002 0.00000 -0.00006 -0.00006 2.81423 R25 2.06535 -0.00001 0.00000 -0.00002 -0.00002 2.06533 R26 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 1.98197 0.00001 0.00000 0.00004 0.00004 1.98200 A2 1.92137 0.00000 0.00000 -0.00004 -0.00004 1.92133 A3 1.87549 -0.00001 0.00000 -0.00006 -0.00006 1.87543 A4 1.91892 -0.00001 0.00000 -0.00001 -0.00001 1.91891 A5 1.90375 0.00000 0.00000 0.00003 0.00003 1.90378 A6 1.85764 0.00000 0.00000 0.00005 0.00005 1.85768 A7 2.09305 0.00000 0.00000 -0.00008 -0.00008 2.09296 A8 2.02908 0.00000 0.00000 0.00002 0.00002 2.02910 A9 1.65519 0.00000 0.00000 0.00004 0.00004 1.65523 A10 2.09390 0.00000 0.00000 0.00004 0.00004 2.09393 A11 1.68858 0.00000 0.00000 0.00006 0.00006 1.68864 A12 1.71112 0.00000 0.00000 -0.00004 -0.00004 1.71108 A13 2.06327 0.00000 0.00000 -0.00002 -0.00002 2.06325 A14 2.10720 -0.00001 0.00000 -0.00004 -0.00004 2.10717 A15 2.10007 0.00001 0.00000 0.00006 0.00006 2.10014 A16 2.06327 -0.00001 0.00000 -0.00001 -0.00001 2.06326 A17 2.10007 0.00001 0.00000 0.00006 0.00006 2.10013 A18 2.10720 0.00000 0.00000 -0.00005 -0.00005 2.10715 A19 2.09303 -0.00001 0.00000 0.00002 0.00002 2.09306 A20 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A21 1.68856 0.00000 0.00000 -0.00002 -0.00002 1.68854 A22 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 A23 1.65527 0.00000 0.00000 -0.00006 -0.00006 1.65521 A24 1.71113 0.00000 0.00000 0.00000 0.00000 1.71113 A25 1.98199 0.00000 0.00000 0.00004 0.00004 1.98202 A26 1.90375 0.00000 0.00000 0.00003 0.00003 1.90378 A27 1.91891 0.00000 0.00000 -0.00003 -0.00003 1.91888 A28 1.87544 0.00000 0.00000 0.00001 0.00001 1.87545 A29 1.92135 0.00000 0.00000 -0.00004 -0.00004 1.92131 A30 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A31 1.74423 0.00000 0.00000 -0.00014 -0.00014 1.74408 A32 1.74414 0.00000 0.00000 0.00029 0.00029 1.74443 A33 1.90274 -0.00001 0.00000 -0.00004 -0.00004 1.90270 A34 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A35 2.02838 0.00001 0.00000 0.00004 0.00004 2.02842 A36 1.74567 0.00000 0.00000 -0.00019 -0.00019 1.74549 A37 1.87758 0.00000 0.00000 0.00005 0.00005 1.87763 A38 1.54681 0.00000 0.00000 0.00004 0.00004 1.54685 A39 1.86747 0.00000 0.00000 0.00003 0.00003 1.86750 A40 2.10324 0.00000 0.00000 0.00003 0.00003 2.10327 A41 2.20173 0.00000 0.00000 -0.00002 -0.00002 2.20171 A42 1.87757 0.00000 0.00000 -0.00004 -0.00004 1.87752 A43 1.74574 0.00000 0.00000 0.00013 0.00013 1.74587 A44 1.54675 0.00000 0.00000 -0.00006 -0.00006 1.54668 A45 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A46 2.20176 0.00000 0.00000 0.00000 0.00000 2.20176 A47 2.10322 0.00000 0.00000 -0.00001 -0.00001 2.10321 A48 1.90275 -0.00001 0.00000 -0.00004 -0.00004 1.90271 A49 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A50 2.02837 0.00001 0.00000 0.00004 0.00004 2.02841 A51 1.88431 0.00001 0.00000 0.00005 0.00005 1.88435 A52 1.82544 0.00000 0.00000 0.00020 0.00020 1.82564 A53 1.82543 0.00000 0.00000 -0.00024 -0.00024 1.82519 D1 0.56212 0.00000 0.00000 0.00047 0.00047 0.56259 D2 -2.96486 0.00000 0.00000 0.00042 0.00042 -2.96444 D3 -1.19450 0.00000 0.00000 0.00040 0.00040 -1.19410 D4 2.72212 0.00000 0.00000 0.00045 0.00045 2.72257 D5 -0.80486 0.00000 0.00000 0.00040 0.00040 -0.80446 D6 0.96550 0.00000 0.00000 0.00038 0.00038 0.96588 D7 -1.54490 0.00000 0.00000 0.00046 0.00046 -1.54444 D8 1.21131 0.00000 0.00000 0.00040 0.00040 1.21171 D9 2.98167 0.00000 0.00000 0.00038 0.00038 2.98205 D10 0.00009 0.00000 0.00000 -0.00061 -0.00061 -0.00052 D11 -2.09089 0.00000 0.00000 -0.00066 -0.00066 -2.09156 D12 2.16141 0.00000 0.00000 -0.00067 -0.00067 2.16074 D13 -2.16124 0.00000 0.00000 -0.00058 -0.00058 -2.16181 D14 2.03096 0.00000 0.00000 -0.00063 -0.00063 2.03033 D15 0.00008 0.00000 0.00000 -0.00063 -0.00063 -0.00056 D16 2.09113 0.00000 0.00000 -0.00064 -0.00064 2.09049 D17 0.00014 0.00000 0.00000 -0.00069 -0.00069 -0.00056 D18 -2.03075 0.00000 0.00000 -0.00070 -0.00070 -2.03144 D19 -0.58998 0.00000 0.00000 -0.00048 -0.00048 -0.59046 D20 1.60623 0.00000 0.00000 -0.00047 -0.00047 1.60576 D21 -2.61738 0.00000 0.00000 -0.00042 -0.00042 -2.61780 D22 -0.58777 0.00000 0.00000 -0.00006 -0.00006 -0.58783 D23 2.72341 0.00000 0.00000 -0.00010 -0.00010 2.72330 D24 2.95356 0.00000 0.00000 0.00000 0.00000 2.95356 D25 -0.01845 0.00000 0.00000 -0.00004 -0.00004 -0.01850 D26 1.14984 0.00000 0.00000 0.00000 0.00000 1.14984 D27 -1.82217 0.00000 0.00000 -0.00004 -0.00004 -1.82221 D28 3.05377 0.00000 0.00000 0.00025 0.00025 3.05402 D29 1.10679 -0.00001 0.00000 0.00027 0.00027 1.10707 D30 -1.12179 0.00000 0.00000 0.00027 0.00027 -1.12152 D31 0.94300 0.00000 0.00000 0.00031 0.00031 0.94331 D32 -1.00398 -0.00001 0.00000 0.00034 0.00034 -1.00364 D33 3.05062 0.00000 0.00000 0.00034 0.00034 3.05096 D34 -1.18023 0.00000 0.00000 0.00027 0.00027 -1.17996 D35 -3.12721 -0.00001 0.00000 0.00030 0.00030 -3.12691 D36 0.92739 0.00000 0.00000 0.00030 0.00030 0.92768 D37 0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00011 D38 -2.97268 0.00000 0.00000 -0.00014 -0.00014 -2.97283 D39 2.97276 0.00000 0.00000 -0.00011 -0.00011 2.97266 D40 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D41 0.58777 0.00000 0.00000 -0.00006 -0.00006 0.58771 D42 -2.95365 0.00000 0.00000 0.00003 0.00003 -2.95362 D43 -1.14993 0.00000 0.00000 0.00002 0.00002 -1.14991 D44 -2.72342 0.00000 0.00000 -0.00004 -0.00004 -2.72346 D45 0.01835 0.00000 0.00000 0.00005 0.00005 0.01839 D46 1.82207 0.00000 0.00000 0.00003 0.00003 1.82211 D47 -0.56226 0.00000 0.00000 0.00044 0.00044 -0.56182 D48 1.54474 0.00000 0.00000 0.00051 0.00051 1.54525 D49 -2.72224 0.00000 0.00000 0.00049 0.00049 -2.72175 D50 2.96480 0.00000 0.00000 0.00035 0.00035 2.96515 D51 -1.21139 0.00000 0.00000 0.00042 0.00042 -1.21097 D52 0.80481 0.00000 0.00000 0.00040 0.00040 0.80522 D53 1.19439 0.00000 0.00000 0.00038 0.00038 1.19478 D54 -2.98179 0.00000 0.00000 0.00045 0.00045 -2.98135 D55 -0.96559 0.00000 0.00000 0.00043 0.00043 -0.96516 D56 1.00408 0.00000 0.00000 0.00035 0.00035 1.00443 D57 -0.94292 0.00000 0.00000 0.00031 0.00031 -0.94262 D58 -3.05052 0.00000 0.00000 0.00032 0.00032 -3.05020 D59 -1.10669 0.00001 0.00000 0.00034 0.00034 -1.10635 D60 -3.05370 0.00000 0.00000 0.00030 0.00030 -3.05340 D61 1.12190 0.00000 0.00000 0.00031 0.00031 1.12221 D62 3.12733 0.00000 0.00000 0.00036 0.00036 3.12769 D63 1.18033 0.00000 0.00000 0.00031 0.00031 1.18064 D64 -0.92726 0.00000 0.00000 0.00033 0.00033 -0.92694 D65 -1.60624 0.00000 0.00000 -0.00045 -0.00045 -1.60669 D66 0.58997 0.00000 0.00000 -0.00046 -0.00046 0.58951 D67 2.61734 0.00000 0.00000 -0.00047 -0.00047 2.61687 D68 -0.35135 0.00000 0.00000 0.00070 0.00070 -0.35065 D69 0.35139 0.00000 0.00000 0.00073 0.00073 0.35212 D70 -1.94920 0.00000 0.00000 0.00007 0.00007 -1.94913 D71 0.00566 0.00000 0.00000 0.00006 0.00006 0.00572 D72 2.68729 0.00000 0.00000 0.00013 0.00013 2.68741 D73 1.20244 0.00000 0.00000 0.00021 0.00021 1.20265 D74 -3.12588 0.00000 0.00000 0.00020 0.00020 -3.12569 D75 -0.44426 0.00000 0.00000 0.00027 0.00027 -0.44399 D76 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00922 D77 3.12442 0.00000 0.00000 -0.00010 -0.00010 3.12431 D78 -0.00005 0.00000 0.00000 -0.00041 -0.00041 -0.00045 D79 1.86262 0.00000 0.00000 -0.00027 -0.00027 1.86235 D80 -1.77239 0.00000 0.00000 -0.00029 -0.00029 -1.77268 D81 -1.86265 0.00000 0.00000 -0.00023 -0.00023 -1.86288 D82 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D83 2.64819 0.00000 0.00000 -0.00011 -0.00011 2.64808 D84 1.77238 0.00000 0.00000 -0.00032 -0.00032 1.77206 D85 -2.64814 0.00000 0.00000 -0.00019 -0.00019 -2.64833 D86 0.00003 0.00000 0.00000 -0.00020 -0.00020 -0.00017 D87 0.67708 -0.00001 0.00000 -0.00038 -0.00038 0.67670 D88 2.43686 0.00000 0.00000 -0.00057 -0.00057 2.43629 D89 -1.25832 0.00000 0.00000 -0.00047 -0.00047 -1.25879 D90 1.94918 0.00000 0.00000 0.00011 0.00011 1.94929 D91 -1.20263 0.00000 0.00000 0.00019 0.00019 -1.20244 D92 -0.00569 0.00000 0.00000 0.00010 0.00010 -0.00559 D93 3.12568 0.00000 0.00000 0.00019 0.00019 3.12587 D94 -2.68735 0.00000 0.00000 0.00011 0.00011 -2.68723 D95 0.44403 0.00000 0.00000 0.00020 0.00020 0.44423 D96 -0.67709 0.00000 0.00000 -0.00036 -0.00036 -0.67745 D97 1.25824 0.00000 0.00000 -0.00046 -0.00046 1.25778 D98 -2.43691 0.00000 0.00000 -0.00048 -0.00048 -2.43739 D99 0.00923 0.00000 0.00000 -0.00007 -0.00007 0.00917 D100 -3.12427 0.00000 0.00000 -0.00013 -0.00013 -3.12440 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.559753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.523 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1624 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1006 -DE/DX = 0.0 ! ! R10 R(4,5) 1.393 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4906 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R14 R(5,17) 2.1624 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1261 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(8,20) 2.2321 -DE/DX = 0.0 ! ! R18 R(13,21) 2.2323 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4893 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4893 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5583 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.0863 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.4576 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.9459 -DE/DX = 0.0 ! ! A5 A(6,1,9) 109.0768 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4349 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9227 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.2576 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.8354 -DE/DX = 0.0 ! ! A10 A(3,2,7) 119.9715 -DE/DX = 0.0 ! ! A11 A(3,2,16) 96.7483 -DE/DX = 0.0 ! ! A12 A(7,2,16) 98.04 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2169 -DE/DX = 0.0 ! ! A14 A(2,3,14) 120.7338 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.3254 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.2168 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.3254 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7339 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.9219 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.9728 -DE/DX = 0.0 ! ! A21 A(4,5,17) 96.7476 -DE/DX = 0.0 ! ! A22 A(6,5,11) 116.2555 -DE/DX = 0.0 ! ! A23 A(6,5,17) 94.8401 -DE/DX = 0.0 ! ! A24 A(11,5,17) 98.0404 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5595 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.0769 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.9454 -DE/DX = 0.0 ! ! A28 A(5,6,12) 107.455 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.0851 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.4381 -DE/DX = 0.0 ! ! A31 A(1,8,20) 99.9369 -DE/DX = 0.0 ! ! A32 A(6,13,21) 99.9321 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0192 -DE/DX = 0.0 ! ! A34 A(16,15,23) 134.7611 -DE/DX = 0.0 ! ! A35 A(19,15,23) 116.2175 -DE/DX = 0.0 ! ! A36 A(2,16,15) 100.0197 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.5776 -DE/DX = 0.0 ! ! A38 A(2,16,20) 88.6255 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9979 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.5066 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.1499 -DE/DX = 0.0 ! ! A42 A(5,17,16) 107.5766 -DE/DX = 0.0 ! ! A43 A(5,17,18) 100.0233 -DE/DX = 0.0 ! ! A44 A(5,17,21) 88.622 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.998 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.1514 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.5055 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0193 -DE/DX = 0.0 ! ! A49 A(17,18,22) 134.7612 -DE/DX = 0.0 ! ! A50 A(19,18,22) 116.2173 -DE/DX = 0.0 ! ! A51 A(15,19,18) 107.9628 -DE/DX = 0.0 ! ! A52 A(8,20,16) 104.59 -DE/DX = 0.0 ! ! A53 A(13,21,17) 104.5892 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.2072 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -169.874 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -68.4396 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 155.9659 -DE/DX = 0.0 ! ! D5 D(8,1,2,7) -46.1153 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 55.319 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -88.5161 -DE/DX = 0.0 ! ! D8 D(9,1,2,7) 69.4027 -DE/DX = 0.0 ! ! D9 D(9,1,2,16) 170.8371 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0054 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -119.7994 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) 123.8394 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -123.8297 -DE/DX = 0.0 ! ! D14 D(8,1,6,12) 116.3655 -DE/DX = 0.0 ! ! D15 D(8,1,6,13) 0.0043 -DE/DX = 0.0 ! ! D16 D(9,1,6,5) 119.8128 -DE/DX = 0.0 ! ! D17 D(9,1,6,12) 0.0079 -DE/DX = 0.0 ! ! D18 D(9,1,6,13) -116.3533 -DE/DX = 0.0 ! ! D19 D(2,1,8,20) -33.8032 -DE/DX = 0.0 ! ! D20 D(6,1,8,20) 92.03 -DE/DX = 0.0 ! ! D21 D(9,1,8,20) -149.9648 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -33.6768 -DE/DX = 0.0 ! ! D23 D(1,2,3,14) 156.0397 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 169.2263 -DE/DX = 0.0 ! ! D25 D(7,2,3,14) -1.0572 -DE/DX = 0.0 ! ! D26 D(16,2,3,4) 65.8809 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -104.4026 -DE/DX = 0.0 ! ! D28 D(1,2,16,15) 174.9684 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 63.4146 -DE/DX = 0.0 ! ! D30 D(1,2,16,20) -64.274 -DE/DX = 0.0 ! ! D31 D(3,2,16,15) 54.03 -DE/DX = 0.0 ! ! D32 D(3,2,16,17) -57.5238 -DE/DX = 0.0 ! ! D33 D(3,2,16,20) 174.7877 -DE/DX = 0.0 ! ! D34 D(7,2,16,15) -67.6223 -DE/DX = 0.0 ! ! D35 D(7,2,16,17) -179.176 -DE/DX = 0.0 ! ! D36 D(7,2,16,20) 53.1354 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0019 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -170.3221 -DE/DX = 0.0 ! ! D39 D(14,3,4,5) 170.3266 -DE/DX = 0.0 ! ! D40 D(14,3,4,10) 0.0026 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 33.6767 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -169.2316 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -65.8859 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -156.0404 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 1.0513 -DE/DX = 0.0 ! ! D46 D(10,4,5,17) 104.397 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.2151 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 88.5072 -DE/DX = 0.0 ! ! D49 D(4,5,6,13) -155.973 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 169.8704 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -69.4073 -DE/DX = 0.0 ! ! D52 D(11,5,6,13) 46.1125 -DE/DX = 0.0 ! ! D53 D(17,5,6,1) 68.4336 -DE/DX = 0.0 ! ! D54 D(17,5,6,12) -170.8442 -DE/DX = 0.0 ! ! D55 D(17,5,6,13) -55.3244 -DE/DX = 0.0 ! ! D56 D(4,5,17,16) 57.5295 -DE/DX = 0.0 ! ! D57 D(4,5,17,18) -54.0256 -DE/DX = 0.0 ! ! D58 D(4,5,17,21) -174.7818 -DE/DX = 0.0 ! ! D59 D(6,5,17,16) -63.4088 -DE/DX = 0.0 ! ! D60 D(6,5,17,18) -174.9639 -DE/DX = 0.0 ! ! D61 D(6,5,17,21) 64.2799 -DE/DX = 0.0 ! ! D62 D(11,5,17,16) 179.183 -DE/DX = 0.0 ! ! D63 D(11,5,17,18) 67.6279 -DE/DX = 0.0 ! ! D64 D(11,5,17,21) -53.1283 -DE/DX = 0.0 ! ! D65 D(1,6,13,21) -92.0307 -DE/DX = 0.0 ! ! D66 D(5,6,13,21) 33.8029 -DE/DX = 0.0 ! ! D67 D(12,6,13,21) 149.9625 -DE/DX = 0.0 ! ! D68 D(1,8,20,16) -20.1307 -DE/DX = 0.0 ! ! D69 D(6,13,21,17) 20.133 -DE/DX = 0.0 ! ! D70 D(19,15,16,2) -111.681 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) 0.3243 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) 153.9702 -DE/DX = 0.0 ! ! D73 D(23,15,16,2) 68.8947 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -179.1 -DE/DX = 0.0 ! ! D75 D(23,15,16,20) -25.454 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) -0.5284 -DE/DX = 0.0 ! ! D77 D(23,15,19,18) 179.0159 -DE/DX = 0.0 ! ! D78 D(2,16,17,5) -0.0028 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) 106.7203 -DE/DX = 0.0 ! ! D80 D(2,16,17,21) -101.5507 -DE/DX = 0.0 ! ! D81 D(15,16,17,5) -106.7221 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 151.73 -DE/DX = 0.0 ! ! D84 D(20,16,17,5) 101.5498 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) -151.7271 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) 0.0019 -DE/DX = 0.0 ! ! D87 D(2,16,20,8) 38.7936 -DE/DX = 0.0 ! ! D88 D(15,16,20,8) 139.6216 -DE/DX = 0.0 ! ! D89 D(17,16,20,8) -72.0966 -DE/DX = 0.0 ! ! D90 D(5,17,18,19) 111.6798 -DE/DX = 0.0 ! ! D91 D(5,17,18,22) -68.9057 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) -0.326 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 179.0885 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) -153.9736 -DE/DX = 0.0 ! ! D95 D(21,17,18,22) 25.4409 -DE/DX = 0.0 ! ! D96 D(5,17,21,13) -38.7947 -DE/DX = 0.0 ! ! D97 D(16,17,21,13) 72.0921 -DE/DX = 0.0 ! ! D98 D(18,17,21,13) -139.6247 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) 0.5291 -DE/DX = 0.0 ! ! D100 D(22,18,19,15) -179.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388938 0.814576 0.493552 2 6 0 -1.269583 1.381128 -0.311362 3 6 0 -0.816699 0.706773 -1.443058 4 6 0 -0.848820 -0.690057 -1.436752 5 6 0 -1.332024 -1.332634 -0.299130 6 6 0 -2.424001 -0.707974 0.500347 7 1 0 -1.095522 2.464911 -0.209613 8 1 0 -2.340980 1.201178 1.546225 9 1 0 -3.350735 1.202932 0.055012 10 1 0 -0.356925 -1.260856 -2.238995 11 1 0 -1.208038 -2.422312 -0.187581 12 1 0 -3.402674 -1.055541 0.064962 13 1 0 -2.393754 -1.086951 1.556428 14 1 0 -0.299288 1.247100 -2.250342 15 6 0 1.489881 1.102490 0.256244 16 6 0 0.283166 0.698211 1.029740 17 6 0 0.250791 -0.709883 1.036039 18 6 0 1.437500 -1.176099 0.266462 19 8 0 2.155763 -0.054753 -0.193828 20 1 0 -0.128675 1.356025 1.799276 21 1 0 -0.190705 -1.341187 1.811310 22 8 0 1.897920 -2.268236 -0.025142 23 8 0 1.999849 2.169666 -0.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490578 0.000000 3 C 2.496801 1.393052 0.000000 4 C 2.891705 2.394441 1.397213 0.000000 5 C 2.521096 2.714508 2.394434 1.393046 0.000000 6 C 1.522969 2.521091 2.891670 2.496772 1.490563 7 H 2.211555 1.102378 2.165682 3.394194 3.805956 8 H 1.122444 2.151953 3.391708 3.834249 3.292952 9 H 1.126140 2.120655 2.985251 3.473952 3.260322 10 H 3.987895 3.395408 2.171744 1.100621 2.172336 11 H 3.512252 3.805951 3.394192 2.165681 1.102367 12 H 2.169951 3.260222 3.473779 2.985112 2.120598 13 H 2.178424 3.292994 3.834248 3.391677 2.151912 14 H 3.476013 2.172344 1.100624 2.171748 3.395408 15 C 3.896723 2.830982 2.892150 3.398379 3.768477 16 C 2.727852 2.162397 2.706382 3.048321 2.915316 17 C 3.096197 2.915365 3.048339 2.706332 2.162360 18 C 4.319258 3.768499 3.398393 2.892133 2.831018 19 O 4.677877 3.715988 3.313009 3.313003 3.716010 20 H 2.665871 2.399394 3.377519 3.895758 3.616662 21 H 3.349034 3.616727 3.895757 3.377424 2.399300 22 O 5.305650 4.840749 4.269698 3.468122 3.373864 23 O 4.624711 3.373698 3.468008 4.269592 4.840659 6 7 8 9 10 6 C 0.000000 7 H 3.512279 0.000000 8 H 2.178443 2.496228 0.000000 9 H 2.169959 2.597808 1.800924 0.000000 10 H 3.475986 4.306421 4.932137 4.505065 0.000000 11 H 2.211508 4.888568 4.173646 4.218103 2.506326 12 H 1.126128 4.218048 2.900709 2.259091 3.824521 13 H 1.122427 4.173731 2.288760 2.900625 4.310933 14 H 3.987858 2.506318 4.310978 3.824648 2.508644 15 C 4.319241 2.959312 4.043426 4.845838 3.901579 16 C 3.096186 2.560860 2.721374 3.796060 3.864231 17 C 2.727908 3.666542 3.260325 4.194313 3.376201 18 C 3.896798 4.460919 4.643937 5.350859 3.082930 19 O 4.677908 4.113370 4.982554 5.653779 3.457021 20 H 3.349004 2.489991 2.232108 3.667092 4.817447 21 H 2.665932 4.403318 3.340295 4.420737 4.054510 22 O 4.624884 5.603339 5.698623 6.293155 3.316667 23 O 5.305550 3.113765 4.723697 5.438139 4.704861 11 12 13 14 15 11 H 0.000000 12 H 2.597744 0.000000 13 H 2.496133 1.800938 0.000000 14 H 4.306436 4.504863 4.932146 0.000000 15 C 4.460939 5.350775 4.644001 3.083020 0.000000 16 C 3.666500 4.194265 3.260383 3.376310 1.489261 17 C 2.560828 3.796087 2.721507 3.864281 2.329833 18 C 2.959405 4.845867 4.043571 3.901618 2.279213 19 O 4.113457 5.653740 4.982663 3.457072 1.408963 20 H 4.403232 4.420697 3.340312 4.054673 2.250545 21 H 2.489852 3.667161 2.232269 4.817472 3.348755 22 O 3.114016 5.438294 4.723903 4.704978 3.406973 23 O 5.603310 6.292960 5.698633 3.316613 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.408480 0.000000 18 C 2.329832 1.489257 0.000000 19 O 2.360232 2.360231 1.408965 0.000000 20 H 1.092940 2.234838 3.348742 3.343863 0.000000 21 H 2.234849 1.092936 2.250526 3.343861 2.697952 22 O 3.538363 2.503518 1.220567 2.234825 4.535510 23 O 2.503522 3.538365 3.406977 2.234826 2.931659 21 22 23 21 H 0.000000 22 O 2.931609 0.000000 23 O 4.535543 4.439117 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 -2.401806 -0.761430 -0.515794 2 6 0 -1.303488 -1.357227 0.296947 3 6 0 -0.846031 -0.698585 1.436034 4 6 0 -0.845981 0.698628 1.436025 5 6 0 -1.303428 1.357281 0.296949 6 6 0 -2.401804 0.761539 -0.515725 7 1 0 -1.153417 -2.444261 0.191723 8 1 0 -2.352716 -1.144286 -1.569783 9 1 0 -3.376409 -1.129511 -0.088176 10 1 0 -0.348766 1.254329 2.245555 11 1 0 -1.153375 2.444307 0.191723 12 1 0 -3.376336 1.129581 -0.087944 13 1 0 -2.352792 1.144474 -1.569671 14 1 0 -0.348890 -1.254315 2.245596 15 6 0 1.466935 -1.139644 -0.243308 16 6 0 0.277255 -0.704205 -1.026222 17 6 0 0.277309 0.704275 -1.026173 18 6 0 1.467032 1.139570 -0.243253 19 8 0 2.154916 -0.000079 0.218482 20 1 0 -0.142243 -1.348887 -1.802704 21 1 0 -0.142155 1.349064 -1.802579 22 8 0 1.949628 2.219492 0.057833 23 8 0 1.949348 -2.219626 0.057857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578167 0.8580884 0.6509490 ********************************************************************** 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 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18301 -0.96998 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 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 -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150363 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150358 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 7 H 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 H 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 H 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 C 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 C 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 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909894 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900628 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861281 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900625 13 H 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 C 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 C 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 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.909892 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678897 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206893 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206881 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678899 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258657 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826731 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826731 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 6.265269 Mulliken charges: 1 1 C -0.140038 2 C -0.083401 3 C -0.150363 4 C -0.150358 5 C -0.083407 6 C -0.140042 7 H 0.138725 8 H 0.090106 9 H 0.099372 10 H 0.152713 11 H 0.138719 12 H 0.099375 13 H 0.090108 14 H 0.152714 15 C 0.321103 16 C -0.206893 17 C -0.206881 18 C 0.321101 19 O -0.258657 20 H 0.173269 21 H 0.173269 22 O -0.265265 23 O -0.265269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049440 2 C 0.055324 3 C 0.002351 4 C 0.002355 5 C 0.055312 6 C 0.049441 15 C 0.321103 16 C -0.033625 17 C -0.033612 18 C 0.321101 19 O -0.258657 22 O -0.265265 23 O -0.265269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0003 Z= -1.9279 Tot= 6.1663 N-N= 4.686214462750D+02 E-N=-8.394465353070D+02 KE=-4.711699297075D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C10H10O3|SHP13|19-Oct-2015 |0||# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,-2.3889383072,0.814575774 6,0.4935522805|C,-1.2695831562,1.381127606,-0.3113618604|C,-0.81669883 73,0.7067729816,-1.4430577749|C,-0.848819624,-0.6900566526,-1.43675196 19|C,-1.3320243742,-1.3326340926,-0.2991301266|C,-2.4240011667,-0.7079 744555,0.5003474024|H,-1.0955218165,2.4649114125,-0.2096128157|H,-2.34 09801008,1.2011779646,1.5462250868|H,-3.3507348516,1.2029318043,0.0550 115496|H,-0.3569250043,-1.2608564595,-2.238994557|H,-1.2080378603,-2.4 22312056,-0.1875810673|H,-3.4026744179,-1.0555405422,0.0649616738|H,-2 .3937536487,-1.0869506462,1.5564275923|H,-0.2992881304,1.2470996372,-2 .2503417027|C,1.4898814467,1.1024900244,0.2562442016|C,0.2831659964,0. 6982106578,1.0297397375|C,0.2507906689,-0.7098834588,1.0360390851|C,1. 4375003941,-1.1760985165,0.2664618936|O,2.1557631357,-0.0547533741,-0. 1938283536|H,-0.1286751635,1.3560246125,1.7992758972|H,-0.1907054591,- 1.341187052,1.8113103429|O,1.8979195787,-2.2682361337,-0.0251419227|O, 1.9998490183,2.1696657341,-0.0451739103||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0515048|RMSD=8.354e-009|RMSF=1.077e-005|Dipole=-2.3108298, 0.0564158,0.736474|PG=C01 [X(C10H10O3)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 13:25:01 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3889383072,0.8145757746,0.4935522805 C,0,-1.2695831562,1.381127606,-0.3113618604 C,0,-0.8166988373,0.7067729816,-1.4430577749 C,0,-0.848819624,-0.6900566526,-1.4367519619 C,0,-1.3320243742,-1.3326340926,-0.2991301266 C,0,-2.4240011667,-0.7079744555,0.5003474024 H,0,-1.0955218165,2.4649114125,-0.2096128157 H,0,-2.3409801008,1.2011779646,1.5462250868 H,0,-3.3507348516,1.2029318043,0.0550115496 H,0,-0.3569250043,-1.2608564595,-2.238994557 H,0,-1.2080378603,-2.422312056,-0.1875810673 H,0,-3.4026744179,-1.0555405422,0.0649616738 H,0,-2.3937536487,-1.0869506462,1.5564275923 H,0,-0.2992881304,1.2470996372,-2.2503417027 C,0,1.4898814467,1.1024900244,0.2562442016 C,0,0.2831659964,0.6982106578,1.0297397375 C,0,0.2507906689,-0.7098834588,1.0360390851 C,0,1.4375003941,-1.1760985165,0.2664618936 O,0,2.1557631357,-0.0547533741,-0.1938283536 H,0,-0.1286751635,1.3560246125,1.7992758972 H,0,-0.1907054591,-1.341187052,1.8113103429 O,0,1.8979195787,-2.2682361337,-0.0251419227 O,0,1.9998490183,2.1696657341,-0.0451739103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1624 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.393 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4906 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(5,17) 2.1624 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(8,20) 2.2321 calculate D2E/DX2 analytically ! ! R18 R(13,21) 2.2323 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4893 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4893 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5583 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.0863 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 107.4576 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 109.9459 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 109.0768 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4349 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9227 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.2576 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 94.8354 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 119.9715 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 96.7483 calculate D2E/DX2 analytically ! ! A12 A(7,2,16) 98.04 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.2169 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 120.7338 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 120.3254 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.2168 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.3254 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.7339 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.9219 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 119.9728 calculate D2E/DX2 analytically ! ! A21 A(4,5,17) 96.7476 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 116.2555 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 94.8401 calculate D2E/DX2 analytically ! ! A24 A(11,5,17) 98.0404 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5595 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.0769 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.9454 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 107.455 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.0851 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 106.4381 calculate D2E/DX2 analytically ! ! A31 A(1,8,20) 99.9369 calculate D2E/DX2 analytically ! ! A32 A(6,13,21) 99.9321 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0192 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 134.7611 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 116.2175 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 100.0197 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.5776 calculate D2E/DX2 analytically ! ! A38 A(2,16,20) 88.6255 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.9979 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.5066 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.1499 calculate D2E/DX2 analytically ! ! A42 A(5,17,16) 107.5766 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 100.0233 calculate D2E/DX2 analytically ! ! A44 A(5,17,21) 88.622 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.998 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.1514 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.5055 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0193 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 134.7612 calculate D2E/DX2 analytically ! ! A50 A(19,18,22) 116.2173 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.9628 calculate D2E/DX2 analytically ! ! A52 A(8,20,16) 104.59 calculate D2E/DX2 analytically ! ! A53 A(13,21,17) 104.5892 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.2072 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -169.874 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -68.4396 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 155.9659 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,7) -46.1153 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) 55.319 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -88.5161 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,7) 69.4027 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,16) 170.8371 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0054 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -119.7994 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,13) 123.8394 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -123.8297 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,12) 116.3655 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,13) 0.0043 calculate D2E/DX2 analytically ! ! D16 D(9,1,6,5) 119.8128 calculate D2E/DX2 analytically ! ! D17 D(9,1,6,12) 0.0079 calculate D2E/DX2 analytically ! ! D18 D(9,1,6,13) -116.3533 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,20) -33.8032 calculate D2E/DX2 analytically ! ! D20 D(6,1,8,20) 92.03 calculate D2E/DX2 analytically ! ! D21 D(9,1,8,20) -149.9648 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -33.6768 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,14) 156.0397 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) 169.2263 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,14) -1.0572 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,4) 65.8809 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -104.4026 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,15) 174.9684 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 63.4146 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,20) -64.274 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,15) 54.03 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,17) -57.5238 calculate D2E/DX2 analytically ! ! D33 D(3,2,16,20) 174.7877 calculate D2E/DX2 analytically ! ! D34 D(7,2,16,15) -67.6223 calculate D2E/DX2 analytically ! ! D35 D(7,2,16,17) -179.176 calculate D2E/DX2 analytically ! ! D36 D(7,2,16,20) 53.1354 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 0.0019 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -170.3221 calculate D2E/DX2 analytically ! ! D39 D(14,3,4,5) 170.3266 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,10) 0.0026 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 33.6767 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -169.2316 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -65.8859 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -156.0404 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 1.0513 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,17) 104.397 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.2151 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 88.5072 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,13) -155.973 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 169.8704 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -69.4073 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,13) 46.1125 calculate D2E/DX2 analytically ! ! D53 D(17,5,6,1) 68.4336 calculate D2E/DX2 analytically ! ! D54 D(17,5,6,12) -170.8442 calculate D2E/DX2 analytically ! ! D55 D(17,5,6,13) -55.3244 calculate D2E/DX2 analytically ! ! D56 D(4,5,17,16) 57.5295 calculate D2E/DX2 analytically ! ! D57 D(4,5,17,18) -54.0256 calculate D2E/DX2 analytically ! ! D58 D(4,5,17,21) -174.7818 calculate D2E/DX2 analytically ! ! D59 D(6,5,17,16) -63.4088 calculate D2E/DX2 analytically ! ! D60 D(6,5,17,18) -174.9639 calculate D2E/DX2 analytically ! ! D61 D(6,5,17,21) 64.2799 calculate D2E/DX2 analytically ! ! D62 D(11,5,17,16) 179.183 calculate D2E/DX2 analytically ! ! D63 D(11,5,17,18) 67.6279 calculate D2E/DX2 analytically ! ! D64 D(11,5,17,21) -53.1283 calculate D2E/DX2 analytically ! ! D65 D(1,6,13,21) -92.0307 calculate D2E/DX2 analytically ! ! D66 D(5,6,13,21) 33.8029 calculate D2E/DX2 analytically ! ! D67 D(12,6,13,21) 149.9625 calculate D2E/DX2 analytically ! ! D68 D(1,8,20,16) -20.1307 calculate D2E/DX2 analytically ! ! D69 D(6,13,21,17) 20.133 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,2) -111.681 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) 0.3243 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) 153.9702 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,2) 68.8947 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -179.1 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,20) -25.454 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) -0.5284 calculate D2E/DX2 analytically ! ! D77 D(23,15,19,18) 179.0159 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,5) -0.0028 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,18) 106.7203 calculate D2E/DX2 analytically ! ! D80 D(2,16,17,21) -101.5507 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,5) -106.7221 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 151.73 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,5) 101.5498 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) -151.7271 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) 0.0019 calculate D2E/DX2 analytically ! ! D87 D(2,16,20,8) 38.7936 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,8) 139.6216 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,8) -72.0966 calculate D2E/DX2 analytically ! ! D90 D(5,17,18,19) 111.6798 calculate D2E/DX2 analytically ! ! D91 D(5,17,18,22) -68.9057 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) -0.326 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) 179.0885 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) -153.9736 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,22) 25.4409 calculate D2E/DX2 analytically ! ! D96 D(5,17,21,13) -38.7947 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,13) 72.0921 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,13) -139.6247 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) 0.5291 calculate D2E/DX2 analytically ! ! D100 D(22,18,19,15) -179.0075 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388938 0.814576 0.493552 2 6 0 -1.269583 1.381128 -0.311362 3 6 0 -0.816699 0.706773 -1.443058 4 6 0 -0.848820 -0.690057 -1.436752 5 6 0 -1.332024 -1.332634 -0.299130 6 6 0 -2.424001 -0.707974 0.500347 7 1 0 -1.095522 2.464911 -0.209613 8 1 0 -2.340980 1.201178 1.546225 9 1 0 -3.350735 1.202932 0.055012 10 1 0 -0.356925 -1.260856 -2.238995 11 1 0 -1.208038 -2.422312 -0.187581 12 1 0 -3.402674 -1.055541 0.064962 13 1 0 -2.393754 -1.086951 1.556428 14 1 0 -0.299288 1.247100 -2.250342 15 6 0 1.489881 1.102490 0.256244 16 6 0 0.283166 0.698211 1.029740 17 6 0 0.250791 -0.709883 1.036039 18 6 0 1.437500 -1.176099 0.266462 19 8 0 2.155763 -0.054753 -0.193828 20 1 0 -0.128675 1.356025 1.799276 21 1 0 -0.190705 -1.341187 1.811310 22 8 0 1.897920 -2.268236 -0.025142 23 8 0 1.999849 2.169666 -0.045174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490578 0.000000 3 C 2.496801 1.393052 0.000000 4 C 2.891705 2.394441 1.397213 0.000000 5 C 2.521096 2.714508 2.394434 1.393046 0.000000 6 C 1.522969 2.521091 2.891670 2.496772 1.490563 7 H 2.211555 1.102378 2.165682 3.394194 3.805956 8 H 1.122444 2.151953 3.391708 3.834249 3.292952 9 H 1.126140 2.120655 2.985251 3.473952 3.260322 10 H 3.987895 3.395408 2.171744 1.100621 2.172336 11 H 3.512252 3.805951 3.394192 2.165681 1.102367 12 H 2.169951 3.260222 3.473779 2.985112 2.120598 13 H 2.178424 3.292994 3.834248 3.391677 2.151912 14 H 3.476013 2.172344 1.100624 2.171748 3.395408 15 C 3.896723 2.830982 2.892150 3.398379 3.768477 16 C 2.727852 2.162397 2.706382 3.048321 2.915316 17 C 3.096197 2.915365 3.048339 2.706332 2.162360 18 C 4.319258 3.768499 3.398393 2.892133 2.831018 19 O 4.677877 3.715988 3.313009 3.313003 3.716010 20 H 2.665871 2.399394 3.377519 3.895758 3.616662 21 H 3.349034 3.616727 3.895757 3.377424 2.399300 22 O 5.305650 4.840749 4.269698 3.468122 3.373864 23 O 4.624711 3.373698 3.468008 4.269592 4.840659 6 7 8 9 10 6 C 0.000000 7 H 3.512279 0.000000 8 H 2.178443 2.496228 0.000000 9 H 2.169959 2.597808 1.800924 0.000000 10 H 3.475986 4.306421 4.932137 4.505065 0.000000 11 H 2.211508 4.888568 4.173646 4.218103 2.506326 12 H 1.126128 4.218048 2.900709 2.259091 3.824521 13 H 1.122427 4.173731 2.288760 2.900625 4.310933 14 H 3.987858 2.506318 4.310978 3.824648 2.508644 15 C 4.319241 2.959312 4.043426 4.845838 3.901579 16 C 3.096186 2.560860 2.721374 3.796060 3.864231 17 C 2.727908 3.666542 3.260325 4.194313 3.376201 18 C 3.896798 4.460919 4.643937 5.350859 3.082930 19 O 4.677908 4.113370 4.982554 5.653779 3.457021 20 H 3.349004 2.489991 2.232108 3.667092 4.817447 21 H 2.665932 4.403318 3.340295 4.420737 4.054510 22 O 4.624884 5.603339 5.698623 6.293155 3.316667 23 O 5.305550 3.113765 4.723697 5.438139 4.704861 11 12 13 14 15 11 H 0.000000 12 H 2.597744 0.000000 13 H 2.496133 1.800938 0.000000 14 H 4.306436 4.504863 4.932146 0.000000 15 C 4.460939 5.350775 4.644001 3.083020 0.000000 16 C 3.666500 4.194265 3.260383 3.376310 1.489261 17 C 2.560828 3.796087 2.721507 3.864281 2.329833 18 C 2.959405 4.845867 4.043571 3.901618 2.279213 19 O 4.113457 5.653740 4.982663 3.457072 1.408963 20 H 4.403232 4.420697 3.340312 4.054673 2.250545 21 H 2.489852 3.667161 2.232269 4.817472 3.348755 22 O 3.114016 5.438294 4.723903 4.704978 3.406973 23 O 5.603310 6.292960 5.698633 3.316613 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.408480 0.000000 18 C 2.329832 1.489257 0.000000 19 O 2.360232 2.360231 1.408965 0.000000 20 H 1.092940 2.234838 3.348742 3.343863 0.000000 21 H 2.234849 1.092936 2.250526 3.343861 2.697952 22 O 3.538363 2.503518 1.220567 2.234825 4.535510 23 O 2.503522 3.538365 3.406977 2.234826 2.931659 21 22 23 21 H 0.000000 22 O 2.931609 0.000000 23 O 4.535543 4.439117 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 -2.401806 -0.761430 -0.515794 2 6 0 -1.303488 -1.357227 0.296947 3 6 0 -0.846031 -0.698585 1.436034 4 6 0 -0.845981 0.698628 1.436025 5 6 0 -1.303428 1.357281 0.296949 6 6 0 -2.401804 0.761539 -0.515725 7 1 0 -1.153417 -2.444261 0.191723 8 1 0 -2.352716 -1.144286 -1.569783 9 1 0 -3.376409 -1.129511 -0.088176 10 1 0 -0.348766 1.254329 2.245555 11 1 0 -1.153375 2.444307 0.191723 12 1 0 -3.376336 1.129581 -0.087944 13 1 0 -2.352792 1.144474 -1.569671 14 1 0 -0.348890 -1.254315 2.245596 15 6 0 1.466935 -1.139644 -0.243308 16 6 0 0.277255 -0.704205 -1.026222 17 6 0 0.277309 0.704275 -1.026173 18 6 0 1.467032 1.139570 -0.243253 19 8 0 2.154916 -0.000079 0.218482 20 1 0 -0.142243 -1.348887 -1.802704 21 1 0 -0.142155 1.349064 -1.802579 22 8 0 1.949628 2.219492 0.057833 23 8 0 1.949348 -2.219626 0.057857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578167 0.8580884 0.6509490 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 468.6214462750 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -0.515047906129E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 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 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 -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18301 -0.96998 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 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 -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150363 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150358 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 7 H 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 H 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 H 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 C 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 C 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 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909894 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900628 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861281 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900625 13 H 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 C 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 C 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 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.909892 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678897 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206893 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206881 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678899 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258657 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826731 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826731 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 6.265269 Mulliken charges: 1 1 C -0.140038 2 C -0.083401 3 C -0.150363 4 C -0.150358 5 C -0.083407 6 C -0.140042 7 H 0.138725 8 H 0.090106 9 H 0.099372 10 H 0.152713 11 H 0.138719 12 H 0.099375 13 H 0.090108 14 H 0.152714 15 C 0.321103 16 C -0.206893 17 C -0.206881 18 C 0.321101 19 O -0.258657 20 H 0.173269 21 H 0.173269 22 O -0.265265 23 O -0.265269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049440 2 C 0.055324 3 C 0.002351 4 C 0.002355 5 C 0.055312 6 C 0.049441 15 C 0.321103 16 C -0.033625 17 C -0.033612 18 C 0.321101 19 O -0.258657 22 O -0.265265 23 O -0.265269 APT charges: 1 1 C -0.041884 2 C -0.066464 3 C -0.189019 4 C -0.189004 5 C -0.066473 6 C -0.041906 7 H 0.098166 8 H 0.036084 9 H 0.050490 10 H 0.147443 11 H 0.098164 12 H 0.050493 13 H 0.036089 14 H 0.147446 15 C 1.114968 16 C -0.150693 17 C -0.150673 18 C 1.114982 19 O -0.809751 20 H 0.116795 21 H 0.116793 22 O -0.711030 23 O -0.711018 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044691 2 C 0.031702 3 C -0.041573 4 C -0.041561 5 C 0.031691 6 C 0.044675 15 C 1.114968 16 C -0.033898 17 C -0.033880 18 C 1.114982 19 O -0.809751 22 O -0.711030 23 O -0.711018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0003 Z= -1.9279 Tot= 6.1663 N-N= 4.686214462750D+02 E-N=-8.394465353317D+02 KE=-4.711699296994D+01 Exact polarizability: 98.591 0.003 121.593 -0.848 0.000 82.627 Approx polarizability: 66.327 0.003 116.026 -0.813 -0.001 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4000 -1.4123 -0.4030 -0.2368 -0.0104 2.0031 Low frequencies --- 2.4303 62.4951 111.7710 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5127519 23.5534014 8.9839663 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 -- -806.4000 62.4951 111.7710 Red. masses -- 6.7021 4.3347 6.8018 Frc consts -- 2.5678 0.0100 0.0501 IR Inten -- 71.5452 1.5333 3.4395 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 4 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 5 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 6 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 8 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 9 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 10 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 11 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 12 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 14 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 15 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 16 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 17 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 21 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 22 8 -0.01 0.00 0.00 0.03 -0.06 0.19 -0.21 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.6200 166.3869 188.0849 Red. masses -- 7.1815 15.5187 2.2264 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2335 0.9920 0.4161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 2 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 3 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 5 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 6 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 7 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 8 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 9 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 10 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 11 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 12 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 13 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 14 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 15 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 16 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 17 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 18 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 19 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 21 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7836 241.4540 340.3561 Red. masses -- 4.0732 3.2188 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6960 0.6169 0.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 2 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 3 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 4 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 5 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 6 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 7 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 8 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 9 1 0.15 0.01 -0.22 0.09 0.13 0.35 0.03 0.00 0.33 10 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 11 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 12 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 0.03 0.00 0.33 13 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 14 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 15 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 19 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 20 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 21 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2922 447.5176 492.3438 Red. masses -- 10.8472 7.7051 2.1132 Frc consts -- 0.9835 0.9092 0.3018 IR Inten -- 18.4985 0.2209 0.3122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 2 6 0.03 0.01 -0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 3 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 4 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 5 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 6 6 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 7 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 8 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 9 1 0.01 0.00 0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 10 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 11 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 12 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 13 1 -0.17 0.01 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 14 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 15 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 0.01 0.02 16 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 17 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 18 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 19 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 20 1 0.20 -0.01 0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 21 1 0.20 0.01 0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6567 583.1937 600.5806 Red. masses -- 6.4142 5.5390 5.4335 Frc consts -- 1.1418 1.1099 1.1547 IR Inten -- 11.8665 0.8280 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 2 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 3 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 4 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 5 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 6 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 7 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 8 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 9 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 10 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 11 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 12 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 13 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 14 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 15 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 16 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 17 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 18 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 20 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 21 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 23 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8633 698.3368 732.3059 Red. masses -- 7.2713 12.1325 5.9000 Frc consts -- 1.9685 3.4860 1.8642 IR Inten -- 6.6275 1.3976 5.9374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 2 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 3 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 4 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 6 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 7 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 8 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 9 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 10 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 11 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 12 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 14 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 15 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 16 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 17 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 18 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 19 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 20 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 21 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 23 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3415 800.3558 801.8058 Red. masses -- 6.3592 1.2577 1.1395 Frc consts -- 2.2408 0.4747 0.4316 IR Inten -- 2.2957 1.1243 62.3688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 4 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 5 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 6 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 7 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 8 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.13 0.08 -0.01 9 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.08 -0.12 10 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 11 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 12 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.08 -0.12 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.13 -0.08 -0.01 14 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 15 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 17 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 18 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 21 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6879 895.8024 973.9951 Red. masses -- 1.5252 1.1396 1.5962 Frc consts -- 0.6954 0.5388 0.8922 IR Inten -- 1.6603 15.7352 0.1937 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 2 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 3 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 4 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 5 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 6 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 8 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 9 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 10 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 11 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 12 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 13 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 14 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 15 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 17 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 20 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 21 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7630 982.8787 995.1591 Red. masses -- 1.3121 1.4259 1.8998 Frc consts -- 0.7436 0.8116 1.1085 IR Inten -- 1.7842 6.1676 0.0637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 2 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 3 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 4 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 5 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 6 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.08 7 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 8 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 9 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 10 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 11 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 12 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 13 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 14 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 15 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 18 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 21 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7138 1060.3868 1071.3518 Red. masses -- 2.1787 1.6518 1.9846 Frc consts -- 1.4388 1.0943 1.3421 IR Inten -- 1.7655 2.3149 7.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 2 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 3 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 4 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 5 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 6 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 7 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 8 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 9 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 10 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 11 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 12 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 13 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 14 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 16 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 17 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 18 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 19 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 21 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0524 1099.5100 1099.6581 Red. masses -- 1.6117 2.3055 1.7805 Frc consts -- 1.1366 1.6421 1.2686 IR Inten -- 5.1917 7.7821 13.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 5 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 6 6 -0.03 0.03 -0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 7 1 -0.03 -0.03 0.16 0.03 0.00 0.05 0.05 0.11 -0.16 8 1 -0.06 0.05 -0.05 0.01 -0.03 0.01 0.08 -0.25 0.10 9 1 0.05 -0.19 0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 10 1 0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 -0.34 0.19 11 1 -0.03 0.03 0.16 0.03 0.00 0.05 -0.05 0.11 0.16 12 1 0.05 0.19 0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 13 1 -0.06 -0.05 -0.05 0.01 0.03 0.01 -0.08 -0.25 -0.10 14 1 0.02 0.03 0.01 0.00 0.01 0.01 -0.14 -0.34 -0.19 15 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 16 6 0.11 0.03 0.07 0.12 -0.01 0.10 -0.04 -0.02 0.01 17 6 0.11 -0.03 0.07 0.12 0.01 0.10 0.04 -0.02 -0.01 18 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 19 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 20 1 -0.27 0.55 -0.16 0.43 -0.43 0.28 0.01 0.12 -0.14 21 1 -0.27 -0.55 -0.16 0.43 0.43 0.28 -0.01 0.12 0.14 22 8 -0.02 -0.06 -0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 8 -0.02 0.06 -0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4677 1170.7564 1181.9995 Red. masses -- 1.2128 1.1503 1.2221 Frc consts -- 0.9706 0.9290 1.0060 IR Inten -- 1.6750 1.5645 0.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 2 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 3 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 4 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 5 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 6 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 7 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 0.28 0.05 0.34 8 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 9 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 10 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 11 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 12 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 13 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 14 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 21 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5438 1204.1011 1208.9210 Red. masses -- 1.4136 1.1495 3.0679 Frc consts -- 1.2024 0.9820 2.6417 IR Inten -- 1.1213 33.1241 234.0154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 2 6 0.03 -0.08 -0.02 0.01 0.01 0.02 0.02 0.00 0.00 3 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 6 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 7 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.19 0.00 0.31 8 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 9 1 -0.13 0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 10 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 11 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 12 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 13 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 14 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 15 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 16 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 17 6 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 18 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 21 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4292 1306.4985 1335.6718 Red. masses -- 1.1164 2.8456 1.3216 Frc consts -- 1.0121 2.8618 1.3891 IR Inten -- 2.6919 10.9508 0.0575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 4 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 5 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 6 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 7 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 8 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 9 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 10 1 0.02 -0.04 0.03 -0.01 0.08 -0.04 -0.07 0.39 -0.22 11 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 12 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 13 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 14 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 15 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 16 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 17 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 21 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4507 1391.4565 1403.8419 Red. masses -- 1.2340 4.7133 1.4402 Frc consts -- 1.4076 5.3767 1.6723 IR Inten -- 25.9220 184.3933 10.4791 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.02 0.04 0.03 0.02 -0.08 0.08 -0.06 2 6 0.01 -0.02 0.00 0.01 0.00 0.01 0.02 -0.04 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.00 0.01 -0.02 0.02 4 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.02 0.02 5 6 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.02 0.04 0.00 6 6 -0.03 0.05 -0.02 -0.01 0.04 -0.01 -0.08 -0.08 -0.06 7 1 0.02 -0.02 0.01 -0.01 0.00 -0.01 0.10 -0.04 0.10 8 1 -0.41 -0.23 0.08 -0.41 -0.21 0.07 0.48 0.11 -0.03 9 1 -0.06 -0.24 -0.39 -0.06 -0.23 -0.38 0.11 0.17 0.42 10 1 0.01 -0.04 0.03 0.01 -0.04 0.01 0.01 0.04 0.00 11 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 0.10 0.04 0.10 12 1 0.07 -0.26 0.43 0.03 -0.12 0.19 0.11 -0.17 0.41 13 1 0.45 -0.24 -0.09 0.19 -0.12 -0.05 0.48 -0.11 -0.03 14 1 -0.01 -0.04 -0.02 0.00 -0.02 -0.03 0.01 -0.04 0.00 15 6 -0.05 -0.03 -0.03 0.25 0.16 0.17 0.02 0.01 0.01 16 6 0.01 0.00 0.01 -0.09 0.02 -0.06 0.00 0.00 -0.01 17 6 0.02 0.01 0.01 -0.08 -0.02 -0.06 0.00 0.00 -0.01 18 6 -0.04 0.03 -0.03 0.25 -0.16 0.17 0.02 -0.01 0.01 19 8 0.04 0.00 0.02 -0.20 0.00 -0.13 -0.01 0.00 -0.01 20 1 0.06 -0.05 0.02 -0.14 0.16 -0.13 -0.04 0.02 0.00 21 1 0.00 0.02 0.03 -0.19 -0.19 -0.13 -0.04 -0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2331 1441.3475 1480.0608 Red. masses -- 2.0868 2.3158 5.6577 Frc consts -- 2.4382 2.8346 7.3022 IR Inten -- 1.5611 3.1174 98.1670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 2 6 0.02 -0.05 0.01 0.07 -0.08 0.04 0.15 0.06 0.07 3 6 0.00 -0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 4 6 0.00 0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 5 6 0.02 0.05 0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 6 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 7 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 8 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 9 1 0.05 -0.34 -0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 10 1 0.00 0.07 -0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 11 1 0.18 0.04 0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 12 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 13 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 14 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 21 1 0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9590 1672.5608 1695.3716 Red. masses -- 4.5387 9.5413 8.4336 Frc consts -- 6.3828 15.7261 14.2821 IR Inten -- 2.7924 13.5577 18.2367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 3 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 4 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 5 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.14 -0.34 6 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 7 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 8 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 9 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 10 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 11 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 12 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 13 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 14 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 21 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3440 2175.7756 2985.4564 Red. masses -- 13.1578 12.8777 1.0862 Frc consts -- 34.1666 35.9183 5.7039 IR Inten -- 616.7677 199.7781 0.5082 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 -0.04 0.00 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 7 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 18 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9727 3078.3235 3079.2152 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8244 5.8567 5.8768 IR Inten -- 11.2900 6.3229 2.0404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.14 -0.36 -0.04 0.20 0.58 -0.04 0.17 0.50 9 1 0.51 0.20 -0.21 0.36 0.12 -0.18 0.34 0.12 -0.17 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.51 -0.20 -0.21 0.32 -0.11 -0.16 -0.38 0.13 0.18 13 1 0.00 0.14 -0.36 -0.04 -0.18 0.52 0.04 0.19 -0.56 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4147 3165.3876 3179.5729 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3634 6.3608 6.4203 IR Inten -- 49.7863 10.4951 45.8602 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 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 3 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 4 6 0.00 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 5 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.70 0.07 0.09 -0.64 -0.07 -0.02 0.15 0.02 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.14 0.31 0.35 0.51 11 1 0.09 0.65 -0.07 0.10 0.69 -0.07 0.02 0.15 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.07 -0.08 0.12 -0.08 0.09 -0.13 -0.31 0.35 -0.51 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9437 3220.1131 3226.9240 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5158 6.6015 6.6716 IR Inten -- 73.9547 52.8157 86.2345 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 11 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.41 0.50 21 1 0.01 -0.02 0.02 0.27 -0.41 0.50 0.27 -0.42 0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.820562103.211282772.47731 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485711.5 (Joules/Mol) 116.08783 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.92 160.81 163.47 239.39 270.61 (Kelvin) 319.10 347.40 489.70 564.42 643.88 708.37 790.83 839.08 864.10 975.29 1004.75 1053.62 1112.66 1151.53 1153.62 1265.67 1288.86 1401.36 1411.10 1414.14 1431.81 1523.25 1525.66 1541.43 1574.10 1581.95 1582.16 1676.85 1684.46 1700.63 1728.75 1732.43 1739.37 1784.70 1879.76 1921.73 2001.98 2001.99 2019.81 2026.13 2073.77 2129.47 2222.85 2406.44 2439.26 3020.48 3130.45 4295.40 4327.80 4429.02 4430.30 4552.88 4554.28 4574.69 4589.61 4633.02 4642.82 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.446 99.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.558 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 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 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 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 0.340037D-68 -68.468473 -157.654486 Total V=0 0.421110D+17 16.624395 38.279085 Vib (Bot) 0.351634D-82 -82.453910 -189.857143 Vib (Bot) 1 0.330332D+01 0.518951 1.194929 Vib (Bot) 2 0.183173D+01 0.262861 0.605260 Vib (Bot) 3 0.180119D+01 0.255561 0.588450 Vib (Bot) 4 0.121260D+01 0.083719 0.192769 Vib (Bot) 5 0.106483D+01 0.027282 0.062818 Vib (Bot) 6 0.891208D+00 -0.050021 -0.115177 Vib (Bot) 7 0.811544D+00 -0.090688 -0.208816 Vib (Bot) 8 0.545438D+00 -0.263254 -0.606165 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.383968D+00 -0.415705 -0.957197 Vib (Bot) 11 0.336079D+00 -0.473558 -1.090408 Vib (Bot) 12 0.285604D+00 -0.544235 -1.253149 Vib (Bot) 13 0.260453D+00 -0.584271 -1.345333 Vib (Bot) 14 0.248477D+00 -0.604713 -1.392404 Vib (V=0) 0.435471D+03 2.638959 6.076427 Vib (V=0) 1 0.384095D+01 0.584439 1.345720 Vib (V=0) 2 0.239874D+01 0.379984 0.874945 Vib (V=0) 3 0.236930D+01 0.374621 0.862597 Vib (V=0) 4 0.181164D+01 0.258073 0.594234 Vib (V=0) 5 0.167638D+01 0.224372 0.516637 Vib (V=0) 6 0.152189D+01 0.182382 0.419951 Vib (V=0) 7 0.145321D+01 0.162328 0.373773 Vib (V=0) 8 0.123993D+01 0.093399 0.215059 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113042D+01 0.053240 0.122591 Vib (V=0) 11 0.110245D+01 0.042360 0.097537 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015121 13.850327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011347 0.000012936 -0.000019463 2 6 -0.000021889 -0.000000048 0.000032970 3 6 -0.000004361 0.000022244 0.000002106 4 6 -0.000002729 -0.000016538 -0.000003856 5 6 -0.000017710 -0.000002721 0.000027135 6 6 0.000010443 -0.000001720 -0.000016905 7 1 -0.000003565 -0.000009613 0.000001962 8 1 0.000009498 -0.000003663 -0.000012815 9 1 0.000015884 -0.000002755 0.000000965 10 1 0.000000936 -0.000010334 -0.000004631 11 1 0.000001260 0.000001465 0.000000989 12 1 0.000006412 0.000000097 0.000002268 13 1 0.000006431 -0.000000447 -0.000002458 14 1 0.000001535 0.000009073 -0.000001591 15 6 -0.000017043 -0.000004313 -0.000000773 16 6 0.000019249 0.000020667 -0.000007682 17 6 0.000011348 -0.000019304 -0.000010535 18 6 -0.000004621 0.000005814 0.000007208 19 8 -0.000016521 -0.000000837 0.000013084 20 1 -0.000002245 -0.000006056 -0.000008314 21 1 -0.000002363 0.000006253 -0.000002628 22 8 -0.000002672 -0.000003525 -0.000001239 23 8 0.000001377 0.000003326 0.000004204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032970 RMS 0.000010773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035905 RMS 0.000005910 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06201 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01489 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 0.04419 Eigenvalues --- 0.04545 0.04911 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08529 0.10444 0.11022 0.11159 Eigenvalues --- 0.11939 0.13638 0.15131 0.16518 0.23258 Eigenvalues --- 0.28655 0.29063 0.29119 0.29638 0.32779 Eigenvalues --- 0.32839 0.34143 0.34416 0.35232 0.35551 Eigenvalues --- 0.35646 0.36191 0.36854 0.37175 0.38926 Eigenvalues --- 0.39809 0.41076 0.49397 0.53194 0.59887 Eigenvalues --- 0.66828 1.17462 1.18319 Eigenvectors required to have negative eigenvalues: R14 R7 R22 R8 R5 1 0.54645 0.54643 -0.13872 0.12427 -0.12308 R10 D83 D85 D41 D22 1 -0.12308 0.12207 -0.12206 -0.11806 0.11806 Angle between quadratic step and forces= 73.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81678 -0.00004 0.00000 -0.00009 -0.00009 2.81670 R2 2.87799 0.00000 0.00000 -0.00001 -0.00001 2.87799 R3 2.12111 -0.00001 0.00000 -0.00003 -0.00003 2.12108 R4 2.12810 -0.00001 0.00000 -0.00004 -0.00004 2.12805 R5 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R7 4.08634 0.00000 0.00000 -0.00002 -0.00002 4.08632 R8 2.64035 0.00003 0.00000 0.00005 0.00005 2.64040 R9 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R10 2.63247 0.00000 0.00000 0.00001 0.00001 2.63249 R11 2.07987 0.00001 0.00000 0.00002 0.00002 2.07989 R12 2.81676 -0.00002 0.00000 -0.00006 -0.00006 2.81670 R13 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R14 4.08627 0.00000 0.00000 0.00005 0.00005 4.08632 R15 2.12807 -0.00001 0.00000 -0.00002 -0.00002 2.12805 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 4.21807 -0.00001 0.00000 -0.00032 -0.00032 4.21775 R18 4.21838 -0.00001 0.00000 -0.00063 -0.00063 4.21775 R19 2.81430 -0.00002 0.00000 -0.00006 -0.00006 2.81424 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66164 0.00001 0.00000 0.00002 0.00002 2.66166 R23 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R24 2.81429 -0.00002 0.00000 -0.00005 -0.00005 2.81424 R25 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R26 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 1.98197 0.00001 0.00000 0.00003 0.00003 1.98199 A2 1.92137 0.00000 0.00000 -0.00007 -0.00007 1.92130 A3 1.87549 -0.00001 0.00000 -0.00003 -0.00003 1.87546 A4 1.91892 -0.00001 0.00000 -0.00002 -0.00002 1.91890 A5 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A6 1.85764 0.00000 0.00000 0.00007 0.00007 1.85771 A7 2.09305 0.00000 0.00000 -0.00002 -0.00002 2.09302 A8 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A9 1.65519 0.00000 0.00000 0.00001 0.00001 1.65520 A10 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A11 1.68858 0.00000 0.00000 0.00003 0.00003 1.68861 A12 1.71112 0.00000 0.00000 -0.00002 -0.00002 1.71110 A13 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A14 2.10720 -0.00001 0.00000 -0.00004 -0.00004 2.10716 A15 2.10007 0.00001 0.00000 0.00005 0.00005 2.10013 A16 2.06327 -0.00001 0.00000 -0.00001 -0.00001 2.06326 A17 2.10007 0.00001 0.00000 0.00005 0.00005 2.10013 A18 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A19 2.09303 -0.00001 0.00000 -0.00001 -0.00001 2.09302 A20 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A21 1.68856 0.00000 0.00000 0.00005 0.00005 1.68861 A22 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A23 1.65527 0.00000 0.00000 -0.00007 -0.00007 1.65520 A24 1.71113 0.00000 0.00000 -0.00003 -0.00003 1.71110 A25 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A27 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A28 1.87544 0.00000 0.00000 0.00002 0.00002 1.87546 A29 1.92135 0.00000 0.00000 -0.00004 -0.00004 1.92130 A30 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A31 1.74423 0.00000 0.00000 0.00006 0.00006 1.74428 A32 1.74414 0.00000 0.00000 0.00014 0.00014 1.74428 A33 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A34 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A35 2.02838 0.00001 0.00000 0.00001 0.00001 2.02839 A36 1.74567 0.00000 0.00000 0.00004 0.00004 1.74572 A37 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A38 1.54681 0.00000 0.00000 -0.00009 -0.00009 1.54671 A39 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A40 2.10324 0.00000 0.00000 0.00005 0.00005 2.10329 A41 2.20173 0.00000 0.00000 -0.00003 -0.00003 2.20170 A42 1.87757 0.00000 0.00000 0.00001 0.00001 1.87757 A43 1.74574 0.00000 0.00000 -0.00002 -0.00002 1.74572 A44 1.54675 0.00000 0.00000 -0.00003 -0.00003 1.54671 A45 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A46 2.20176 0.00000 0.00000 -0.00005 -0.00005 2.20170 A47 2.10322 0.00000 0.00000 0.00007 0.00007 2.10329 A48 1.90275 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A49 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A50 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A51 1.88431 0.00001 0.00000 0.00003 0.00003 1.88433 A52 1.82544 0.00000 0.00000 0.00008 0.00008 1.82552 A53 1.82543 0.00000 0.00000 0.00010 0.00010 1.82552 D1 0.56212 0.00000 0.00000 0.00008 0.00008 0.56220 D2 -2.96486 0.00000 0.00000 0.00007 0.00007 -2.96480 D3 -1.19450 0.00000 0.00000 0.00004 0.00004 -1.19446 D4 2.72212 0.00000 0.00000 0.00002 0.00002 2.72214 D5 -0.80486 0.00000 0.00000 0.00001 0.00001 -0.80486 D6 0.96550 0.00000 0.00000 -0.00002 -0.00002 0.96548 D7 -1.54490 0.00000 0.00000 0.00005 0.00005 -1.54484 D8 1.21131 0.00000 0.00000 0.00004 0.00004 1.21134 D9 2.98167 0.00000 0.00000 0.00001 0.00001 2.98168 D10 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D11 -2.09089 0.00000 0.00000 -0.00014 -0.00014 -2.09103 D12 2.16141 0.00000 0.00000 -0.00016 -0.00016 2.16125 D13 -2.16124 0.00000 0.00000 -0.00001 -0.00001 -2.16125 D14 2.03096 0.00000 0.00000 -0.00006 -0.00006 2.03091 D15 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D16 2.09113 0.00000 0.00000 -0.00009 -0.00009 2.09103 D17 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D18 -2.03075 0.00000 0.00000 -0.00016 -0.00016 -2.03091 D19 -0.58998 0.00000 0.00000 0.00000 0.00000 -0.58997 D20 1.60623 0.00000 0.00000 -0.00002 -0.00002 1.60620 D21 -2.61738 0.00000 0.00000 0.00003 0.00003 -2.61735 D22 -0.58777 0.00000 0.00000 -0.00001 -0.00001 -0.58778 D23 2.72341 0.00000 0.00000 -0.00002 -0.00002 2.72339 D24 2.95356 0.00000 0.00000 0.00002 0.00002 2.95357 D25 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D26 1.14984 0.00000 0.00000 0.00002 0.00002 1.14986 D27 -1.82217 0.00000 0.00000 0.00001 0.00001 -1.82216 D28 3.05377 0.00000 0.00000 -0.00003 -0.00003 3.05374 D29 1.10679 -0.00001 0.00000 -0.00006 -0.00006 1.10674 D30 -1.12179 0.00000 0.00000 0.00001 0.00001 -1.12178 D31 0.94300 0.00000 0.00000 -0.00002 -0.00002 0.94299 D32 -1.00398 -0.00001 0.00000 -0.00004 -0.00004 -1.00402 D33 3.05062 0.00000 0.00000 0.00002 0.00002 3.05064 D34 -1.18023 0.00000 0.00000 -0.00004 -0.00004 -1.18027 D35 -3.12721 -0.00001 0.00000 -0.00007 -0.00007 -3.12728 D36 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 -2.97268 0.00000 0.00000 -0.00005 -0.00005 -2.97273 D39 2.97276 0.00000 0.00000 -0.00003 -0.00003 2.97273 D40 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D41 0.58777 0.00000 0.00000 0.00001 0.00001 0.58778 D42 -2.95365 0.00000 0.00000 0.00007 0.00007 -2.95357 D43 -1.14993 0.00000 0.00000 0.00006 0.00006 -1.14986 D44 -2.72342 0.00000 0.00000 0.00003 0.00003 -2.72339 D45 0.01835 0.00000 0.00000 0.00010 0.00010 0.01845 D46 1.82207 0.00000 0.00000 0.00009 0.00009 1.82216 D47 -0.56226 0.00000 0.00000 0.00006 0.00006 -0.56220 D48 1.54474 0.00000 0.00000 0.00010 0.00010 1.54484 D49 -2.72224 0.00000 0.00000 0.00010 0.00010 -2.72214 D50 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D51 -1.21139 0.00000 0.00000 0.00004 0.00004 -1.21134 D52 0.80481 0.00000 0.00000 0.00004 0.00004 0.80486 D53 1.19439 0.00000 0.00000 0.00006 0.00006 1.19446 D54 -2.98179 0.00000 0.00000 0.00011 0.00011 -2.98168 D55 -0.96559 0.00000 0.00000 0.00011 0.00011 -0.96548 D56 1.00408 0.00000 0.00000 -0.00006 -0.00006 1.00402 D57 -0.94292 0.00000 0.00000 -0.00006 -0.00006 -0.94299 D58 -3.05052 0.00000 0.00000 -0.00013 -0.00013 -3.05064 D59 -1.10669 0.00001 0.00000 -0.00004 -0.00004 -1.10674 D60 -3.05370 0.00000 0.00000 -0.00005 -0.00005 -3.05374 D61 1.12190 0.00000 0.00000 -0.00011 -0.00011 1.12178 D62 3.12733 0.00000 0.00000 -0.00006 -0.00006 3.12728 D63 1.18033 0.00000 0.00000 -0.00006 -0.00006 1.18027 D64 -0.92726 0.00000 0.00000 -0.00012 -0.00012 -0.92739 D65 -1.60624 0.00000 0.00000 0.00003 0.00003 -1.60620 D66 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D67 2.61734 0.00000 0.00000 0.00001 0.00001 2.61735 D68 -0.35135 0.00000 0.00000 -0.00003 -0.00003 -0.35138 D69 0.35139 0.00000 0.00000 -0.00001 -0.00001 0.35138 D70 -1.94920 0.00000 0.00000 -0.00001 -0.00001 -1.94921 D71 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D72 2.68729 0.00000 0.00000 0.00006 0.00006 2.68735 D73 1.20244 0.00000 0.00000 0.00010 0.00010 1.20254 D74 -3.12588 0.00000 0.00000 0.00011 0.00011 -3.12578 D75 -0.44426 0.00000 0.00000 0.00017 0.00017 -0.44409 D76 -0.00922 0.00000 0.00000 0.00002 0.00002 -0.00921 D77 3.12442 0.00000 0.00000 -0.00007 -0.00007 3.12435 D78 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D79 1.86262 0.00000 0.00000 0.00003 0.00003 1.86265 D80 -1.77239 0.00000 0.00000 0.00011 0.00011 -1.77228 D81 -1.86265 0.00000 0.00000 0.00000 0.00000 -1.86266 D82 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D83 2.64819 0.00000 0.00000 0.00006 0.00006 2.64825 D84 1.77238 0.00000 0.00000 -0.00010 -0.00010 1.77228 D85 -2.64814 0.00000 0.00000 -0.00011 -0.00011 -2.64825 D86 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D87 0.67708 -0.00001 0.00000 0.00001 0.00001 0.67708 D88 2.43686 0.00000 0.00000 0.00001 0.00001 2.43687 D89 -1.25832 0.00000 0.00000 0.00010 0.00010 -1.25822 D90 1.94918 0.00000 0.00000 0.00003 0.00003 1.94921 D91 -1.20263 0.00000 0.00000 0.00009 0.00009 -1.20254 D92 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D93 3.12568 0.00000 0.00000 0.00009 0.00009 3.12578 D94 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D95 0.44403 0.00000 0.00000 0.00006 0.00006 0.44409 D96 -0.67709 0.00000 0.00000 0.00001 0.00001 -0.67709 D97 1.25824 0.00000 0.00000 -0.00002 -0.00002 1.25822 D98 -2.43691 0.00000 0.00000 0.00004 0.00004 -2.43687 D99 0.00923 0.00000 0.00000 -0.00003 -0.00003 0.00921 D100 -3.12427 0.00000 0.00000 -0.00008 -0.00008 -3.12435 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.187297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.523 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1624 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1006 -DE/DX = 0.0 ! ! R10 R(4,5) 1.393 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4906 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R14 R(5,17) 2.1624 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1261 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(8,20) 2.2321 -DE/DX = 0.0 ! ! R18 R(13,21) 2.2323 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4893 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4893 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5583 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.0863 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.4576 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.9459 -DE/DX = 0.0 ! ! A5 A(6,1,9) 109.0768 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4349 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9227 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.2576 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.8354 -DE/DX = 0.0 ! ! A10 A(3,2,7) 119.9715 -DE/DX = 0.0 ! ! A11 A(3,2,16) 96.7483 -DE/DX = 0.0 ! ! A12 A(7,2,16) 98.04 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2169 -DE/DX = 0.0 ! ! A14 A(2,3,14) 120.7338 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.3254 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.2168 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.3254 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7339 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.9219 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.9728 -DE/DX = 0.0 ! ! A21 A(4,5,17) 96.7476 -DE/DX = 0.0 ! ! A22 A(6,5,11) 116.2555 -DE/DX = 0.0 ! ! A23 A(6,5,17) 94.8401 -DE/DX = 0.0 ! ! A24 A(11,5,17) 98.0404 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5595 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.0769 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.9454 -DE/DX = 0.0 ! ! A28 A(5,6,12) 107.455 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.0851 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.4381 -DE/DX = 0.0 ! ! A31 A(1,8,20) 99.9369 -DE/DX = 0.0 ! ! A32 A(6,13,21) 99.9321 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0192 -DE/DX = 0.0 ! ! A34 A(16,15,23) 134.7611 -DE/DX = 0.0 ! ! A35 A(19,15,23) 116.2175 -DE/DX = 0.0 ! ! A36 A(2,16,15) 100.0197 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.5776 -DE/DX = 0.0 ! ! A38 A(2,16,20) 88.6255 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9979 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.5066 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.1499 -DE/DX = 0.0 ! ! A42 A(5,17,16) 107.5766 -DE/DX = 0.0 ! ! A43 A(5,17,18) 100.0233 -DE/DX = 0.0 ! ! A44 A(5,17,21) 88.622 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.998 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.1514 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.5055 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0193 -DE/DX = 0.0 ! ! A49 A(17,18,22) 134.7612 -DE/DX = 0.0 ! ! A50 A(19,18,22) 116.2173 -DE/DX = 0.0 ! ! A51 A(15,19,18) 107.9628 -DE/DX = 0.0 ! ! A52 A(8,20,16) 104.59 -DE/DX = 0.0 ! ! A53 A(13,21,17) 104.5892 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.2072 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -169.874 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -68.4396 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 155.9659 -DE/DX = 0.0 ! ! D5 D(8,1,2,7) -46.1153 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 55.319 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -88.5161 -DE/DX = 0.0 ! ! D8 D(9,1,2,7) 69.4027 -DE/DX = 0.0 ! ! D9 D(9,1,2,16) 170.8371 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0054 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -119.7994 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) 123.8394 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -123.8297 -DE/DX = 0.0 ! ! D14 D(8,1,6,12) 116.3655 -DE/DX = 0.0 ! ! D15 D(8,1,6,13) 0.0043 -DE/DX = 0.0 ! ! D16 D(9,1,6,5) 119.8128 -DE/DX = 0.0 ! ! D17 D(9,1,6,12) 0.0079 -DE/DX = 0.0 ! ! D18 D(9,1,6,13) -116.3533 -DE/DX = 0.0 ! ! D19 D(2,1,8,20) -33.8032 -DE/DX = 0.0 ! ! D20 D(6,1,8,20) 92.03 -DE/DX = 0.0 ! ! D21 D(9,1,8,20) -149.9648 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -33.6768 -DE/DX = 0.0 ! ! D23 D(1,2,3,14) 156.0397 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 169.2263 -DE/DX = 0.0 ! ! D25 D(7,2,3,14) -1.0572 -DE/DX = 0.0 ! ! D26 D(16,2,3,4) 65.8809 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -104.4026 -DE/DX = 0.0 ! ! D28 D(1,2,16,15) 174.9684 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 63.4146 -DE/DX = 0.0 ! ! D30 D(1,2,16,20) -64.274 -DE/DX = 0.0 ! ! D31 D(3,2,16,15) 54.03 -DE/DX = 0.0 ! ! D32 D(3,2,16,17) -57.5238 -DE/DX = 0.0 ! ! D33 D(3,2,16,20) 174.7877 -DE/DX = 0.0 ! ! D34 D(7,2,16,15) -67.6223 -DE/DX = 0.0 ! ! D35 D(7,2,16,17) -179.176 -DE/DX = 0.0 ! ! D36 D(7,2,16,20) 53.1354 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0019 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -170.3221 -DE/DX = 0.0 ! ! D39 D(14,3,4,5) 170.3266 -DE/DX = 0.0 ! ! D40 D(14,3,4,10) 0.0026 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 33.6767 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -169.2316 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -65.8859 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -156.0404 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 1.0513 -DE/DX = 0.0 ! ! D46 D(10,4,5,17) 104.397 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.2151 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 88.5072 -DE/DX = 0.0 ! ! D49 D(4,5,6,13) -155.973 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 169.8704 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -69.4073 -DE/DX = 0.0 ! ! D52 D(11,5,6,13) 46.1125 -DE/DX = 0.0 ! ! D53 D(17,5,6,1) 68.4336 -DE/DX = 0.0 ! ! D54 D(17,5,6,12) -170.8442 -DE/DX = 0.0 ! ! D55 D(17,5,6,13) -55.3244 -DE/DX = 0.0 ! ! D56 D(4,5,17,16) 57.5295 -DE/DX = 0.0 ! ! D57 D(4,5,17,18) -54.0256 -DE/DX = 0.0 ! ! D58 D(4,5,17,21) -174.7818 -DE/DX = 0.0 ! ! D59 D(6,5,17,16) -63.4088 -DE/DX = 0.0 ! ! D60 D(6,5,17,18) -174.9639 -DE/DX = 0.0 ! ! D61 D(6,5,17,21) 64.2799 -DE/DX = 0.0 ! ! D62 D(11,5,17,16) 179.183 -DE/DX = 0.0 ! ! D63 D(11,5,17,18) 67.6279 -DE/DX = 0.0 ! ! D64 D(11,5,17,21) -53.1283 -DE/DX = 0.0 ! ! D65 D(1,6,13,21) -92.0307 -DE/DX = 0.0 ! ! D66 D(5,6,13,21) 33.8029 -DE/DX = 0.0 ! ! D67 D(12,6,13,21) 149.9625 -DE/DX = 0.0 ! ! D68 D(1,8,20,16) -20.1307 -DE/DX = 0.0 ! ! D69 D(6,13,21,17) 20.133 -DE/DX = 0.0 ! ! D70 D(19,15,16,2) -111.681 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) 0.3243 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) 153.9702 -DE/DX = 0.0 ! ! D73 D(23,15,16,2) 68.8947 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -179.1 -DE/DX = 0.0 ! ! D75 D(23,15,16,20) -25.454 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) -0.5284 -DE/DX = 0.0 ! ! D77 D(23,15,19,18) 179.0159 -DE/DX = 0.0 ! ! D78 D(2,16,17,5) -0.0028 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) 106.7203 -DE/DX = 0.0 ! ! D80 D(2,16,17,21) -101.5507 -DE/DX = 0.0 ! ! D81 D(15,16,17,5) -106.7221 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 151.73 -DE/DX = 0.0 ! ! D84 D(20,16,17,5) 101.5498 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) -151.7271 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) 0.0019 -DE/DX = 0.0 ! ! D87 D(2,16,20,8) 38.7936 -DE/DX = 0.0 ! ! D88 D(15,16,20,8) 139.6216 -DE/DX = 0.0 ! ! D89 D(17,16,20,8) -72.0966 -DE/DX = 0.0 ! ! D90 D(5,17,18,19) 111.6798 -DE/DX = 0.0 ! ! D91 D(5,17,18,22) -68.9057 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) -0.326 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 179.0885 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) -153.9736 -DE/DX = 0.0 ! ! D95 D(21,17,18,22) 25.4409 -DE/DX = 0.0 ! ! D96 D(5,17,21,13) -38.7947 -DE/DX = 0.0 ! ! D97 D(16,17,21,13) 72.0921 -DE/DX = 0.0 ! ! D98 D(18,17,21,13) -139.6247 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) 0.5291 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 13:25:07 2015.