Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_p roduct_opt_min.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt am1 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------- Exo Product AM1 Opt to Min -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.41562 0.46804 -0.29495 C -3.02338 0.00219 0.01996 C -3.01103 2.55268 0.02314 C -4.44631 1.95819 0.12353 H -4.54668 0.32886 -1.34773 H -5.19633 -0.04733 0.22446 H -5.16363 2.45566 -0.49524 H -4.72234 2.06624 1.15165 C -2.06761 0.60593 -1.0584 H -1.08365 0.41262 -0.68509 C -2.38477 2.07131 -1.2507 H -1.51186 2.62575 -1.52554 H -3.06173 3.61971 0.08456 H -2.94564 -1.06498 0.01814 C -2.23534 1.9342 1.20703 H -1.54659 2.46814 1.82786 C -2.5631 0.61463 1.36266 H -2.49709 0.07596 2.28482 O -3.09441 0.98285 -3.31133 C -3.38452 2.07472 -2.39925 O -4.32637 2.89823 -2.53462 C -2.29933 0.07363 -2.48421 O -1.85076 -1.02755 -2.89625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5015 estimate D2E/DX2 ! ! R2 R(1,4) 1.5481 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.5623 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(2,17) 1.5459 estimate D2E/DX2 ! ! R8 R(3,4) 1.5568 estimate D2E/DX2 ! ! R9 R(3,11) 1.4989 estimate D2E/DX2 ! ! R10 R(3,13) 1.07 estimate D2E/DX2 ! ! R11 R(3,15) 1.5446 estimate D2E/DX2 ! ! R12 R(4,7) 1.07 estimate D2E/DX2 ! ! R13 R(4,8) 1.07 estimate D2E/DX2 ! ! R14 R(9,10) 1.07 estimate D2E/DX2 ! ! R15 R(9,11) 1.5116 estimate D2E/DX2 ! ! R16 R(9,22) 1.5395 estimate D2E/DX2 ! ! R17 R(11,12) 1.07 estimate D2E/DX2 ! ! R18 R(11,20) 1.5227 estimate D2E/DX2 ! ! R19 R(15,16) 1.07 estimate D2E/DX2 ! ! R20 R(15,17) 1.3685 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,20) 1.452 estimate D2E/DX2 ! ! R23 R(19,22) 1.4639 estimate D2E/DX2 ! ! R24 R(20,21) 1.2584 estimate D2E/DX2 ! ! R25 R(22,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 105.0898 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.2349 estimate D2E/DX2 ! ! A3 A(2,1,6) 115.1691 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.8763 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.5382 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.0019 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.6129 estimate D2E/DX2 ! ! A8 A(1,2,14) 112.1139 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.5923 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.8642 estimate D2E/DX2 ! ! A11 A(9,2,17) 105.3229 estimate D2E/DX2 ! ! A12 A(14,2,17) 112.0226 estimate D2E/DX2 ! ! A13 A(4,3,11) 108.5051 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.4766 estimate D2E/DX2 ! ! A15 A(4,3,15) 105.1101 estimate D2E/DX2 ! ! A16 A(11,3,13) 112.8827 estimate D2E/DX2 ! ! A17 A(11,3,15) 108.2383 estimate D2E/DX2 ! ! A18 A(13,3,15) 112.2781 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.382 estimate D2E/DX2 ! ! A20 A(1,4,7) 107.7274 estimate D2E/DX2 ! ! A21 A(1,4,8) 111.2262 estimate D2E/DX2 ! ! A22 A(3,4,7) 113.7811 estimate D2E/DX2 ! ! A23 A(3,4,8) 105.144 estimate D2E/DX2 ! ! A24 A(7,4,8) 109.6192 estimate D2E/DX2 ! ! A25 A(2,9,10) 104.5927 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.5163 estimate D2E/DX2 ! ! A27 A(2,9,22) 114.4293 estimate D2E/DX2 ! ! A28 A(10,9,11) 114.3595 estimate D2E/DX2 ! ! A29 A(10,9,22) 113.5203 estimate D2E/DX2 ! ! A30 A(11,9,22) 100.7075 estimate D2E/DX2 ! ! A31 A(3,11,9) 106.9111 estimate D2E/DX2 ! ! A32 A(3,11,12) 113.1259 estimate D2E/DX2 ! ! A33 A(3,11,20) 111.4685 estimate D2E/DX2 ! ! A34 A(9,11,12) 111.336 estimate D2E/DX2 ! ! A35 A(9,11,20) 103.6437 estimate D2E/DX2 ! ! A36 A(12,11,20) 109.9199 estimate D2E/DX2 ! ! A37 A(3,15,16) 124.6225 estimate D2E/DX2 ! ! A38 A(3,15,17) 110.6692 estimate D2E/DX2 ! ! A39 A(16,15,17) 124.7035 estimate D2E/DX2 ! ! A40 A(2,17,15) 110.7647 estimate D2E/DX2 ! ! A41 A(2,17,18) 124.5738 estimate D2E/DX2 ! ! A42 A(15,17,18) 124.6564 estimate D2E/DX2 ! ! A43 A(20,19,22) 102.7477 estimate D2E/DX2 ! ! A44 A(11,20,19) 109.9343 estimate D2E/DX2 ! ! A45 A(11,20,21) 125.0301 estimate D2E/DX2 ! ! A46 A(19,20,21) 125.0348 estimate D2E/DX2 ! ! A47 A(9,22,19) 112.9726 estimate D2E/DX2 ! ! A48 A(9,22,23) 123.5163 estimate D2E/DX2 ! ! A49 A(19,22,23) 123.511 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -74.1052 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 164.9768 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 39.9296 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 45.7533 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -75.1647 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 159.7881 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 166.5191 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 45.6011 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -79.4461 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 27.3124 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 151.4539 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -88.3925 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -88.0311 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 36.1104 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 156.264 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 151.0232 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -84.8353 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 35.3183 estimate D2E/DX2 ! ! D19 D(1,2,9,10) 169.074 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 46.0858 estimate D2E/DX2 ! ! D21 D(1,2,9,22) -66.0932 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -68.606 estimate D2E/DX2 ! ! D23 D(14,2,9,11) 168.4058 estimate D2E/DX2 ! ! D24 D(14,2,9,22) 56.2268 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 52.2166 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -70.7715 estimate D2E/DX2 ! ! D27 D(17,2,9,22) 177.0495 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -75.5498 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 105.2364 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 39.9522 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -139.2616 estimate D2E/DX2 ! ! D32 D(14,2,17,15) 159.3503 estimate D2E/DX2 ! ! D33 D(14,2,17,18) -19.8635 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 43.1642 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -77.3502 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 162.6906 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 166.7581 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 46.2437 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -73.7156 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -72.4445 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 167.0411 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 47.0818 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -72.2048 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 164.8831 estimate D2E/DX2 ! ! D45 D(4,3,11,20) 40.4076 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 166.2685 estimate D2E/DX2 ! ! D47 D(13,3,11,12) 43.3564 estimate D2E/DX2 ! ! D48 D(13,3,11,20) -81.1191 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 41.3557 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -81.5564 estimate D2E/DX2 ! ! D51 D(15,3,11,20) 153.9681 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -138.8799 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 40.354 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 105.3273 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -75.4389 estimate D2E/DX2 ! ! D56 D(13,3,15,16) -19.9433 estimate D2E/DX2 ! ! D57 D(13,3,15,17) 159.2905 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 25.3006 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 149.3196 estimate D2E/DX2 ! ! D60 D(2,9,11,20) -92.5675 estimate D2E/DX2 ! ! D61 D(10,9,11,3) -91.6938 estimate D2E/DX2 ! ! D62 D(10,9,11,12) 32.3252 estimate D2E/DX2 ! ! D63 D(10,9,11,20) 150.4381 estimate D2E/DX2 ! ! D64 D(22,9,11,3) 146.2028 estimate D2E/DX2 ! ! D65 D(22,9,11,12) -89.7782 estimate D2E/DX2 ! ! D66 D(22,9,11,20) 28.3347 estimate D2E/DX2 ! ! D67 D(2,9,22,19) 99.3598 estimate D2E/DX2 ! ! D68 D(2,9,22,23) -80.717 estimate D2E/DX2 ! ! D69 D(10,9,22,19) -140.6738 estimate D2E/DX2 ! ! D70 D(10,9,22,23) 39.2494 estimate D2E/DX2 ! ! D71 D(11,9,22,19) -17.9832 estimate D2E/DX2 ! ! D72 D(11,9,22,23) 161.94 estimate D2E/DX2 ! ! D73 D(3,11,20,19) -147.0417 estimate D2E/DX2 ! ! D74 D(3,11,20,21) 32.6607 estimate D2E/DX2 ! ! D75 D(9,11,20,19) -32.3894 estimate D2E/DX2 ! ! D76 D(9,11,20,21) 147.3131 estimate D2E/DX2 ! ! D77 D(12,11,20,19) 86.7011 estimate D2E/DX2 ! ! D78 D(12,11,20,21) -93.5964 estimate D2E/DX2 ! ! D79 D(3,15,17,2) 26.6739 estimate D2E/DX2 ! ! D80 D(3,15,17,18) -154.1131 estimate D2E/DX2 ! ! D81 D(16,15,17,2) -154.093 estimate D2E/DX2 ! ! D82 D(16,15,17,18) 25.12 estimate D2E/DX2 ! ! D83 D(22,19,20,11) 20.4021 estimate D2E/DX2 ! ! D84 D(22,19,20,21) -159.3004 estimate D2E/DX2 ! ! D85 D(20,19,22,9) -1.0429 estimate D2E/DX2 ! ! D86 D(20,19,22,23) 179.0339 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.415618 0.468039 -0.294950 2 6 0 -3.023380 0.002187 0.019964 3 6 0 -3.011032 2.552676 0.023140 4 6 0 -4.446312 1.958194 0.123532 5 1 0 -4.546680 0.328864 -1.347733 6 1 0 -5.196327 -0.047330 0.224461 7 1 0 -5.163631 2.455663 -0.495239 8 1 0 -4.722343 2.066240 1.151653 9 6 0 -2.067611 0.605927 -1.058396 10 1 0 -1.083652 0.412625 -0.685089 11 6 0 -2.384767 2.071310 -1.250695 12 1 0 -1.511865 2.625748 -1.525541 13 1 0 -3.061735 3.619708 0.084558 14 1 0 -2.945638 -1.064984 0.018143 15 6 0 -2.235337 1.934200 1.207026 16 1 0 -1.546586 2.468139 1.827857 17 6 0 -2.563100 0.614630 1.362660 18 1 0 -2.497092 0.075955 2.284817 19 8 0 -3.094407 0.982854 -3.311328 20 6 0 -3.384518 2.074722 -2.399248 21 8 0 -4.326369 2.898227 -2.534622 22 6 0 -2.299326 0.073625 -2.484207 23 8 0 -1.850764 -1.027549 -2.896248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501505 0.000000 3 C 2.533724 2.550521 0.000000 4 C 1.548106 2.421038 1.556764 0.000000 5 H 1.070000 2.073103 3.030322 2.197593 0.000000 6 H 1.070000 2.183110 3.402364 2.143558 1.742228 7 H 2.133140 3.296309 2.216260 1.070000 2.372899 8 H 2.177381 2.903018 2.106833 1.070000 3.048978 9 C 2.472853 1.562325 2.418594 2.980570 2.511228 10 H 3.355187 2.104307 2.965840 3.788157 3.526851 11 C 2.758312 2.510712 1.498859 2.480174 2.778382 12 H 3.821236 3.399462 2.156677 3.431625 3.810170 13 H 3.451093 3.618301 1.070000 2.163146 3.884093 14 H 2.146865 1.070000 3.618254 3.376793 2.524236 15 C 3.026414 2.400583 1.544604 2.462304 3.800816 16 H 4.091216 3.395631 2.325672 3.401937 4.864302 17 C 2.490178 1.545890 2.398120 2.624326 3.370829 18 H 3.238776 2.326365 3.393149 3.466040 4.178540 19 O 3.333043 3.473365 3.686459 3.818010 2.528341 20 C 2.841244 3.205996 2.497178 2.739600 2.346130 21 O 3.306042 4.075628 2.896837 2.822027 2.838815 22 C 3.070358 2.607725 3.597083 3.868003 2.531268 23 O 3.947406 3.307519 4.763094 4.977008 3.392008 6 7 8 9 10 6 H 0.000000 7 H 2.604614 0.000000 8 H 2.356168 1.748897 0.000000 9 C 3.444029 3.650206 3.750258 0.000000 10 H 4.237091 4.566867 4.398652 1.070000 0.000000 11 C 3.817014 2.905258 3.351950 1.511593 2.182670 12 H 4.876794 3.798137 4.217534 2.146336 2.405752 13 H 4.245378 2.471666 2.511887 3.373056 3.845849 14 H 2.478667 4.192613 3.774399 2.172973 2.478882 15 C 3.695857 3.427030 2.491124 2.631459 2.687316 16 H 4.713711 4.298830 3.271729 3.474155 3.279381 17 C 2.944074 3.688353 2.610369 2.471255 2.534334 18 H 3.397960 4.527930 3.193280 3.412095 3.306282 19 O 4.240420 3.792257 4.872587 2.504414 3.356402 20 C 3.830093 2.633554 3.794569 2.385264 3.315855 21 O 4.128641 2.248545 3.799688 3.540603 4.484886 22 C 3.967887 4.223072 4.802187 1.539471 2.197637 23 O 4.678937 5.373332 5.848334 2.468393 2.748051 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.153769 2.445909 0.000000 14 H 3.429412 4.249726 4.686601 0.000000 15 C 2.466074 2.910081 2.187191 3.303493 0.000000 16 H 3.215198 3.357279 2.580868 4.208962 1.070000 17 C 2.997223 3.673064 3.303434 2.185215 1.368545 18 H 4.061268 4.689450 4.209293 2.576964 2.164075 19 O 2.436090 2.896994 4.299548 3.911669 4.696657 20 C 1.522724 2.138650 2.942867 3.986747 3.787555 21 O 2.470238 3.002319 2.996655 4.912237 4.393369 22 C 2.349382 2.837687 4.444606 2.824164 4.134130 23 O 3.549075 3.916665 5.652314 3.113492 5.075107 16 17 18 19 20 16 H 0.000000 17 C 2.164533 0.000000 18 H 2.614348 1.070000 0.000000 19 O 5.568935 4.718479 5.700534 0.000000 20 C 4.626141 4.118076 5.169435 1.451975 0.000000 21 O 5.190702 4.848994 5.876944 2.406171 1.258400 22 C 4.989409 3.893668 4.773122 1.463892 2.277992 23 O 5.884685 4.619792 5.336562 2.400137 3.496211 21 22 23 21 O 0.000000 22 C 3.477042 0.000000 23 O 4.655224 1.258400 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666830 -0.074029 1.576382 2 6 0 0.697230 -1.250958 0.644486 3 6 0 1.373508 0.815843 -0.688235 4 6 0 1.465325 1.035775 0.850178 5 1 0 -0.365113 0.175429 1.709664 6 1 0 1.111505 -0.241141 2.535151 7 1 0 1.080180 1.979792 1.174824 8 1 0 2.508741 0.975427 1.079398 9 6 0 -0.278463 -0.944149 -0.536510 10 1 0 -0.076539 -1.707757 -1.258334 11 6 0 -0.041450 0.463149 -1.034760 12 1 0 -0.251193 0.546317 -2.080700 13 1 0 1.719981 1.692107 -1.195202 14 1 0 0.404963 -2.157864 1.131313 15 6 0 2.262092 -0.415125 -0.972730 16 1 0 2.925038 -0.506448 -1.807634 17 6 0 2.097168 -1.364835 -0.001254 18 1 0 2.831556 -2.095639 0.266143 19 8 0 -2.228874 0.518782 0.036042 20 6 0 -1.034984 1.298235 -0.238388 21 8 0 -0.846658 2.485985 0.132223 22 6 0 -1.761207 -0.858247 -0.131463 23 8 0 -2.495144 -1.866539 0.036628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3029178 0.9266241 0.6930906 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.260126283281 -0.139894325851 2.978930806003 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.317572904117 -2.363967318436 1.217901240442 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.595553730912 1.541718994733 -1.300575405713 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.769063038850 1.957330701786 1.606602878644 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.689963450694 0.331513563690 3.230797406660 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.100439392814 -0.455690320882 4.790741761499 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.041244409188 3.741264083511 2.220096066525 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.740832891172 1.843290763422 2.039766399187 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -0.526218865647 -1.784183284281 -1.013857198792 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -0.144638652555 -3.227193615185 -2.377906287538 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 26 - 29 -0.078329124338 0.875223866224 -1.955413092945 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.474686684106 1.032389754299 -3.931953431178 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.250293871744 3.197619577177 -2.258605028003 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.765269871586 -4.077771889378 2.137872670284 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.274735112958 -0.784472082138 -1.838193835042 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 5.527520203453 -0.957047692959 -3.415932526430 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 3.963073975572 -2.579163768746 -0.002369975463 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 5.350864481440 -3.960182968262 0.502937514396 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -4.211961315646 0.980356494982 0.068109579389 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -1.955836830764 2.453307748346 -0.450487919670 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 -1.599952098109 4.697830786962 0.249865964330 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C22 Shell 22 SP 6 bf 55 - 58 -3.328199265794 -1.621852204643 -0.248429776487 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -4.715139347360 -3.527247434117 0.069216847373 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 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 477.9156535585 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) = -0.805727528746E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9983 ********************************************************************** 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 -- -1.60109 -1.44983 -1.42196 -1.36180 -1.22701 Alpha occ. eigenvalues -- -1.20257 -1.17882 -0.96449 -0.90849 -0.86648 Alpha occ. eigenvalues -- -0.83130 -0.80256 -0.70187 -0.68141 -0.67150 Alpha occ. eigenvalues -- -0.65817 -0.62632 -0.60609 -0.58321 -0.56171 Alpha occ. eigenvalues -- -0.55306 -0.54250 -0.53360 -0.52340 -0.50875 Alpha occ. eigenvalues -- -0.50210 -0.48444 -0.46478 -0.45645 -0.45152 Alpha occ. eigenvalues -- -0.43077 -0.42434 -0.42209 -0.37285 Alpha virt. eigenvalues -- -0.00153 0.00937 0.01486 0.03717 0.06536 Alpha virt. eigenvalues -- 0.08803 0.09679 0.09902 0.11566 0.11950 Alpha virt. eigenvalues -- 0.12388 0.12444 0.13080 0.13719 0.13880 Alpha virt. eigenvalues -- 0.14924 0.15214 0.15636 0.16069 0.16321 Alpha virt. eigenvalues -- 0.16626 0.16988 0.17343 0.17894 0.18051 Alpha virt. eigenvalues -- 0.19196 0.20549 0.21048 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.60109 -1.44983 -1.42196 -1.36180 -1.22701 1 1 C 1S 0.24393 -0.16865 -0.04554 -0.01251 -0.35048 2 1PX 0.00831 -0.03592 -0.00380 -0.00681 -0.04269 3 1PY -0.00921 0.00759 0.02522 -0.00728 0.02307 4 1PZ -0.08224 0.04648 0.01281 0.00090 0.01882 5 2 C 1S 0.29965 -0.18858 -0.11248 0.00127 -0.23866 6 1PX -0.00501 -0.05175 0.00784 -0.00474 -0.08445 7 1PY 0.07317 -0.04048 -0.00413 0.00314 -0.03388 8 1PZ -0.04440 0.01015 0.01604 -0.00568 -0.09545 9 3 C 1S 0.30325 -0.20467 0.01503 -0.02618 0.17169 10 1PX -0.05392 -0.01910 -0.02688 -0.00171 -0.12306 11 1PY -0.05951 0.04717 0.02628 -0.01016 -0.00259 12 1PZ 0.03785 -0.03366 -0.00163 -0.00927 -0.09267 13 4 C 1S 0.23582 -0.18733 0.00358 -0.03867 -0.18870 14 1PX -0.03750 0.00516 -0.01098 0.00558 0.00619 15 1PY -0.05691 0.04722 0.02083 -0.00447 0.06328 16 1PZ -0.04558 0.02753 -0.00754 0.00465 -0.08261 17 5 H 1S 0.10138 -0.03278 -0.00785 0.00040 -0.11339 18 6 H 1S 0.06779 -0.05518 -0.01530 -0.00540 -0.14021 19 7 H 1S 0.07540 -0.04925 0.02036 -0.02498 -0.06252 20 8 H 1S 0.07774 -0.07285 -0.00483 -0.01273 -0.08503 21 9 C 1S 0.34228 0.00544 -0.12441 0.03793 0.27621 22 1PX 0.02275 -0.11825 0.02632 0.00256 -0.04194 23 1PY 0.07547 0.00960 0.03459 0.04241 0.11399 24 1PZ 0.03443 -0.01004 -0.02561 -0.00595 -0.09902 25 10 H 1S 0.10613 -0.00807 -0.05118 0.00178 0.09482 26 11 C 1S 0.35901 -0.01421 0.06318 0.04070 0.48536 27 1PX 0.01261 -0.10699 -0.02512 -0.03180 -0.00875 28 1PY -0.03286 0.01542 0.07466 -0.03750 -0.03185 29 1PZ 0.08006 0.00411 0.01963 0.00345 0.00154 30 12 H 1S 0.10599 0.00306 0.02141 0.01419 0.18711 31 13 H 1S 0.08489 -0.05872 0.01287 -0.01319 0.06752 32 14 H 1S 0.08486 -0.04943 -0.04225 -0.00318 -0.09027 33 15 C 1S 0.21114 -0.21015 -0.04972 -0.00974 -0.06124 34 1PX -0.06550 0.04108 0.00807 -0.00029 -0.03449 35 1PY 0.00981 0.00036 0.01408 -0.00321 0.06552 36 1PZ 0.05544 -0.05521 -0.01604 -0.00321 -0.06443 37 16 H 1S 0.05027 -0.05485 -0.01276 -0.00287 -0.01422 38 17 C 1S 0.20854 -0.20947 -0.07617 -0.00634 -0.22376 39 1PX -0.06032 0.03583 0.02048 -0.00143 0.02397 40 1PY 0.06000 -0.05584 -0.01070 -0.00272 -0.02169 41 1PZ -0.01092 0.01406 0.00137 -0.00009 -0.03450 42 18 H 1S 0.04912 -0.05543 -0.02122 -0.00215 -0.07910 43 19 O 1S 0.23764 0.53462 0.07398 0.52202 -0.31524 44 1PX 0.08551 0.10719 0.04308 0.09483 0.01025 45 1PY -0.02421 -0.05070 0.08003 -0.02748 -0.00363 46 1PZ -0.02090 -0.03126 -0.00400 -0.03248 -0.02221 47 20 C 1S 0.27927 0.24929 0.35824 -0.05260 0.07438 48 1PX 0.02992 -0.09988 0.02139 -0.12654 0.13303 49 1PY -0.05101 -0.02530 0.18783 -0.25820 -0.09120 50 1PZ -0.00122 0.03082 0.05612 -0.03530 -0.11341 51 21 O 1S 0.14446 0.17773 0.58605 -0.48949 -0.14471 52 1PX 0.00188 -0.02732 -0.02590 0.00197 0.03005 53 1PY -0.06984 -0.06487 -0.17447 0.10870 0.00879 54 1PZ -0.01809 -0.01655 -0.05539 0.04062 -0.01881 55 22 C 1S 0.23161 0.36031 -0.28315 -0.06918 0.04145 56 1PX 0.04977 -0.09563 0.08082 0.08813 0.11553 57 1PY 0.04080 0.02241 0.16156 0.27688 -0.02777 58 1PZ -0.00559 0.01896 -0.01931 -0.01805 -0.05998 59 23 O 1S 0.09513 0.35885 -0.49172 -0.51065 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1PX 0.91758 7 1PY 1.00515 8 1PZ 0.93471 9 3 C 1S 1.20563 10 1PX 0.90357 11 1PY 0.97610 12 1PZ 0.98115 13 4 C 1S 1.22255 14 1PX 1.01976 15 1PY 1.00359 16 1PZ 0.92217 17 5 H 1S 0.91332 18 6 H 1S 0.89451 19 7 H 1S 0.88673 20 8 H 1S 0.90502 21 9 C 1S 1.22657 22 1PX 0.90236 23 1PY 0.98390 24 1PZ 1.02198 25 10 H 1S 0.85215 26 11 C 1S 1.20955 27 1PX 0.96493 28 1PY 0.94110 29 1PZ 1.01635 30 12 H 1S 0.86102 31 13 H 1S 0.87946 32 14 H 1S 0.88117 33 15 C 1S 1.25214 34 1PX 1.00849 35 1PY 0.93821 36 1PZ 0.98199 37 16 H 1S 0.85066 38 17 C 1S 1.25114 39 1PX 0.95104 40 1PY 0.99437 41 1PZ 0.96784 42 18 H 1S 0.84821 43 19 O 1S 1.90253 44 1PX 1.31264 45 1PY 1.19020 46 1PZ 1.81373 47 20 C 1S 1.27316 48 1PX 0.79513 49 1PY 0.86944 50 1PZ 0.76049 51 21 O 1S 1.92030 52 1PX 1.75197 53 1PY 1.12085 54 1PZ 1.47011 55 22 C 1S 1.28179 56 1PX 0.88677 57 1PY 0.81612 58 1PZ 0.72499 59 23 O 1S 1.92036 60 1PX 1.61423 61 1PY 1.31833 62 1PZ 1.40609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.065880 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168075 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913317 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894506 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.861015 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.879458 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881168 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.180832 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850662 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.164395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848208 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.219101 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.698229 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263230 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.709667 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.259003 Mulliken charges: 1 1 C -0.166141 2 C -0.065880 3 C -0.066460 4 C -0.168075 5 H 0.086683 6 H 0.105494 7 H 0.113265 8 H 0.094984 9 C -0.134824 10 H 0.147850 11 C -0.131929 12 H 0.138985 13 H 0.120542 14 H 0.118832 15 C -0.180832 16 H 0.149338 17 C -0.164395 18 H 0.151792 19 O -0.219101 20 C 0.301771 21 O -0.263230 22 C 0.290333 23 O -0.259003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026037 2 C 0.052951 3 C 0.054082 4 C 0.040175 9 C 0.013026 11 C 0.007055 15 C -0.031494 17 C -0.012603 19 O -0.219101 20 C 0.301771 21 O -0.263230 22 C 0.290333 23 O -0.259003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0604 Y= -1.1782 Z= -1.3885 Tot= 4.4501 N-N= 4.779156535585D+02 E-N=-8.574952992948D+02 KE=-4.734245251707D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.601092 -1.478060 2 O -1.449832 -1.262378 3 O -1.421964 -1.204189 4 O -1.361801 -1.134448 5 O -1.227007 -1.127446 6 O -1.202574 -1.116054 7 O -1.178824 -1.106360 8 O -0.964485 -0.881751 9 O -0.908488 -0.841890 10 O -0.866477 -0.826705 11 O -0.831302 -0.763546 12 O -0.802557 -0.747651 13 O -0.701870 -0.660441 14 O -0.681413 -0.662887 15 O -0.671503 -0.612248 16 O -0.658167 -0.628677 17 O -0.626319 -0.581062 18 O -0.606085 -0.546514 19 O -0.583210 -0.538324 20 O -0.561714 -0.523295 21 O -0.553065 -0.521126 22 O -0.542498 -0.504316 23 O -0.533601 -0.505353 24 O -0.523403 -0.510705 25 O -0.508754 -0.486568 26 O -0.502103 -0.491518 27 O -0.484443 -0.476044 28 O -0.464777 -0.429423 29 O -0.456452 -0.437918 30 O -0.451518 -0.444523 31 O -0.430766 -0.442285 32 O -0.424345 -0.396218 33 O -0.422090 -0.403480 34 O -0.372854 -0.377823 35 V -0.001534 -0.271199 36 V 0.009367 -0.277831 37 V 0.014857 -0.259400 38 V 0.037173 -0.256561 39 V 0.065356 -0.246531 40 V 0.088026 -0.205727 41 V 0.096788 -0.228584 42 V 0.099024 -0.237991 43 V 0.115659 -0.229603 44 V 0.119504 -0.241614 45 V 0.123882 -0.240295 46 V 0.124438 -0.240249 47 V 0.130805 -0.231704 48 V 0.137191 -0.266206 49 V 0.138805 -0.271599 50 V 0.149241 -0.258320 51 V 0.152143 -0.275312 52 V 0.156360 -0.238217 53 V 0.160685 -0.223956 54 V 0.163207 -0.257443 55 V 0.166261 -0.147332 56 V 0.169877 -0.265117 57 V 0.173431 -0.250160 58 V 0.178935 -0.255800 59 V 0.180514 -0.237548 60 V 0.191961 -0.185768 61 V 0.205488 -0.102538 62 V 0.210483 -0.094902 Total kinetic energy from orbitals=-4.734245251707D+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 0.016549194 0.038059668 0.025947582 2 6 0.016008887 0.019519379 0.024134687 3 6 0.000345042 -0.023527546 0.030749862 4 6 0.027553724 -0.019189092 -0.015505681 5 1 -0.014452177 -0.001785156 -0.036462336 6 1 -0.021560073 -0.019909671 0.018207172 7 1 -0.019656645 0.021537142 -0.019217081 8 1 -0.015184045 0.000480778 0.033686709 9 6 -0.031214617 -0.019818640 -0.025636329 10 1 0.035854177 -0.005904745 0.001498548 11 6 -0.025937922 -0.007272154 -0.001148386 12 1 0.027983301 0.021271312 -0.009569836 13 1 0.000844221 0.033023497 0.002497531 14 1 0.004049859 -0.033418430 0.001854370 15 6 -0.034405761 -0.027176534 -0.016274139 16 1 0.000483554 0.014518920 0.009794443 17 6 0.011580678 0.026659358 -0.040907752 18 1 0.006471956 -0.014666558 0.006328252 19 8 0.014988281 -0.002582226 0.065998907 20 6 -0.032810351 0.037563058 -0.025607656 21 8 0.058296506 -0.062869583 -0.017060253 22 6 0.013806104 -0.053155056 -0.019977753 23 8 -0.039593892 0.078642280 0.006669140 ------------------------------------------------------------------- Cartesian Forces: Max 0.078642280 RMS 0.027275058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085113730 RMS 0.015771813 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00390 0.00542 0.00594 0.00718 0.00789 Eigenvalues --- 0.00964 0.01316 0.01679 0.02243 0.02835 Eigenvalues --- 0.03269 0.03805 0.04370 0.04553 0.04704 Eigenvalues --- 0.05089 0.05144 0.05180 0.05263 0.05345 Eigenvalues --- 0.05848 0.06616 0.07059 0.07177 0.07407 Eigenvalues --- 0.07621 0.08442 0.08867 0.09324 0.10630 Eigenvalues --- 0.11816 0.15399 0.15998 0.15999 0.18662 Eigenvalues --- 0.20948 0.23550 0.24457 0.24999 0.25000 Eigenvalues --- 0.25102 0.25723 0.26049 0.27828 0.28198 Eigenvalues --- 0.29244 0.30471 0.30607 0.35009 0.36525 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.46149 0.80209 0.80209 RFO step: Lambda=-8.87746954D-02 EMin= 3.89579439D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.05126764 RMS(Int)= 0.00161613 Iteration 2 RMS(Cart)= 0.00190051 RMS(Int)= 0.00035668 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00035667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83743 0.02447 0.00000 0.04859 0.04870 2.88613 R2 2.92550 0.00004 0.00000 -0.00093 -0.00127 2.92422 R3 2.02201 0.03788 0.00000 0.05884 0.05884 2.08084 R4 2.02201 0.03416 0.00000 0.05306 0.05306 2.07507 R5 2.95237 0.00278 0.00000 0.00261 0.00224 2.95461 R6 2.02201 0.03362 0.00000 0.05223 0.05223 2.07423 R7 2.92131 -0.02041 0.00000 -0.04438 -0.04424 2.87707 R8 2.94186 0.00444 0.00000 0.00449 0.00423 2.94609 R9 2.83243 0.02562 0.00000 0.05379 0.05404 2.88648 R10 2.02201 0.03304 0.00000 0.05132 0.05132 2.07332 R11 2.91888 -0.01646 0.00000 -0.03573 -0.03549 2.88339 R12 2.02201 0.03430 0.00000 0.05329 0.05329 2.07529 R13 2.02201 0.03633 0.00000 0.05644 0.05644 2.07845 R14 2.02201 0.03456 0.00000 0.05368 0.05368 2.07569 R15 2.85650 0.01976 0.00000 0.05160 0.05078 2.90728 R16 2.90918 -0.01424 0.00000 -0.02993 -0.03023 2.87895 R17 2.02201 0.03631 0.00000 0.05640 0.05640 2.07841 R18 2.87753 -0.00111 0.00000 0.00374 0.00354 2.88107 R19 2.02201 0.01324 0.00000 0.02057 0.02057 2.04257 R20 2.58617 -0.01266 0.00000 -0.01968 -0.01911 2.56707 R21 2.02201 0.01324 0.00000 0.02056 0.02056 2.04257 R22 2.74383 -0.04623 0.00000 -0.07370 -0.07306 2.67078 R23 2.76636 -0.05129 0.00000 -0.08976 -0.08927 2.67708 R24 2.37803 -0.08294 0.00000 -0.06668 -0.06668 2.31135 R25 2.37803 -0.08511 0.00000 -0.06843 -0.06843 2.30960 A1 1.83416 0.00112 0.00000 0.01638 0.01625 1.85041 A2 1.85415 0.00238 0.00000 0.01329 0.01355 1.86770 A3 2.01008 -0.00081 0.00000 -0.01116 -0.01125 1.99883 A4 1.97006 -0.00235 0.00000 -0.01667 -0.01683 1.95323 A5 1.89435 0.00056 0.00000 0.00312 0.00324 1.89759 A6 1.90244 -0.00096 0.00000 -0.00533 -0.00538 1.89706 A7 1.87820 0.00993 0.00000 0.02385 0.02398 1.90218 A8 1.95676 0.00380 0.00000 0.01556 0.01533 1.97209 A9 1.91275 -0.00785 0.00000 -0.01568 -0.01571 1.89704 A10 1.91749 -0.00579 0.00000 -0.01204 -0.01222 1.90527 A11 1.83823 -0.00494 0.00000 -0.01721 -0.01745 1.82079 A12 1.95516 0.00455 0.00000 0.00429 0.00459 1.95975 A13 1.89377 0.00863 0.00000 0.02387 0.02405 1.91783 A14 1.91073 -0.00357 0.00000 -0.00384 -0.00421 1.90652 A15 1.83452 -0.00436 0.00000 -0.01401 -0.01391 1.82061 A16 1.97017 0.00284 0.00000 0.00905 0.00891 1.97909 A17 1.88911 -0.00820 0.00000 -0.01901 -0.01937 1.86975 A18 1.95962 0.00438 0.00000 0.00318 0.00354 1.96317 A19 1.90908 0.00099 0.00000 -0.00146 -0.00196 1.90711 A20 1.88020 0.00319 0.00000 0.01802 0.01829 1.89849 A21 1.94126 -0.00311 0.00000 -0.01415 -0.01409 1.92718 A22 1.98585 -0.00088 0.00000 -0.00513 -0.00512 1.98073 A23 1.83511 0.00022 0.00000 0.00590 0.00610 1.84121 A24 1.91322 -0.00067 0.00000 -0.00448 -0.00451 1.90871 A25 1.82549 -0.00155 0.00000 0.00420 0.00421 1.82969 A26 1.91142 -0.00232 0.00000 -0.00690 -0.00709 1.90433 A27 1.99717 0.00784 0.00000 0.00696 0.00737 2.00453 A28 1.99595 0.00239 0.00000 0.00135 0.00136 1.99731 A29 1.98130 -0.00254 0.00000 -0.01446 -0.01431 1.96699 A30 1.75768 -0.00345 0.00000 0.00881 0.00847 1.76615 A31 1.86595 -0.00285 0.00000 0.00244 0.00232 1.86827 A32 1.97442 0.00168 0.00000 0.00551 0.00543 1.97985 A33 1.94549 0.01437 0.00000 0.03949 0.04026 1.98576 A34 1.94318 0.00152 0.00000 -0.00145 -0.00154 1.94164 A35 1.80892 -0.01030 0.00000 -0.02277 -0.02355 1.78537 A36 1.91846 -0.00521 0.00000 -0.02453 -0.02484 1.89362 A37 2.17507 -0.01043 0.00000 -0.03165 -0.03150 2.14357 A38 1.93154 0.00718 0.00000 0.02429 0.02387 1.95541 A39 2.17649 0.00326 0.00000 0.00756 0.00771 2.18420 A40 1.93321 0.00885 0.00000 0.02398 0.02346 1.95667 A41 2.17422 -0.01165 0.00000 -0.03256 -0.03247 2.14176 A42 2.17566 0.00286 0.00000 0.00892 0.00902 2.18468 A43 1.79329 0.02731 0.00000 0.05290 0.05362 1.84690 A44 1.91872 -0.00577 0.00000 -0.00085 -0.00100 1.91772 A45 2.18219 0.03492 0.00000 0.06810 0.06811 2.25030 A46 2.18227 -0.02917 0.00000 -0.06733 -0.06729 2.11498 A47 1.97174 -0.00363 0.00000 -0.00783 -0.00841 1.96333 A48 2.15577 0.02975 0.00000 0.06296 0.06309 2.21885 A49 2.15567 -0.02613 0.00000 -0.05517 -0.05500 2.10068 D1 -1.29338 0.00143 0.00000 0.01134 0.01163 -1.28175 D2 2.87939 -0.00030 0.00000 0.00091 0.00075 2.88013 D3 0.69690 -0.00307 0.00000 -0.00417 -0.00439 0.69251 D4 0.79855 0.00043 0.00000 0.00663 0.00704 0.80558 D5 -1.31187 -0.00130 0.00000 -0.00381 -0.00385 -1.31572 D6 2.78883 -0.00408 0.00000 -0.00888 -0.00899 2.77984 D7 2.90631 0.00043 0.00000 0.00254 0.00293 2.90923 D8 0.79589 -0.00130 0.00000 -0.00789 -0.00796 0.78793 D9 -1.38660 -0.00408 0.00000 -0.01297 -0.01310 -1.39969 D10 0.47669 -0.00423 0.00000 -0.01870 -0.01859 0.45810 D11 2.64337 -0.00264 0.00000 -0.01435 -0.01431 2.62906 D12 -1.54274 -0.00330 0.00000 -0.01684 -0.01678 -1.55952 D13 -1.53643 -0.00657 0.00000 -0.03601 -0.03585 -1.57228 D14 0.63025 -0.00498 0.00000 -0.03166 -0.03157 0.59868 D15 2.72732 -0.00563 0.00000 -0.03415 -0.03404 2.69328 D16 2.63585 -0.00423 0.00000 -0.02070 -0.02062 2.61523 D17 -1.48065 -0.00265 0.00000 -0.01636 -0.01634 -1.49700 D18 0.61642 -0.00330 0.00000 -0.01885 -0.01881 0.59761 D19 2.95090 -0.00484 0.00000 -0.01244 -0.01234 2.93856 D20 0.80435 -0.00551 0.00000 -0.01280 -0.01260 0.79175 D21 -1.15354 -0.00423 0.00000 -0.02327 -0.02274 -1.17628 D22 -1.19740 0.00255 0.00000 0.01431 0.01422 -1.18319 D23 2.93924 0.00187 0.00000 0.01394 0.01396 2.95319 D24 0.98134 0.00316 0.00000 0.00347 0.00382 0.98516 D25 0.91135 0.00198 0.00000 0.00293 0.00343 0.91478 D26 -1.23520 0.00130 0.00000 0.00256 0.00317 -1.23203 D27 3.09010 0.00259 0.00000 -0.00791 -0.00697 3.08312 D28 -1.31859 0.00842 0.00000 0.05246 0.05223 -1.26636 D29 1.83672 0.00419 0.00000 0.02614 0.02595 1.86267 D30 0.69730 0.01365 0.00000 0.06372 0.06371 0.76101 D31 -2.43057 0.00943 0.00000 0.03740 0.03743 -2.39314 D32 2.78119 0.00607 0.00000 0.04087 0.04081 2.82200 D33 -0.34668 0.00184 0.00000 0.01454 0.01453 -0.33215 D34 0.75336 -0.00335 0.00000 -0.00567 -0.00580 0.74756 D35 -1.35002 -0.00756 0.00000 -0.02427 -0.02439 -1.37441 D36 2.83949 -0.00637 0.00000 -0.01977 -0.01998 2.81950 D37 2.91048 0.00348 0.00000 0.01852 0.01849 2.92897 D38 0.80710 -0.00073 0.00000 -0.00008 -0.00010 0.80701 D39 -1.28658 0.00045 0.00000 0.00442 0.00431 -1.28227 D40 -1.26440 0.00430 0.00000 0.01224 0.01267 -1.25173 D41 2.91542 0.00009 0.00000 -0.00636 -0.00592 2.90949 D42 0.82173 0.00127 0.00000 -0.00186 -0.00151 0.82022 D43 -1.26021 0.00412 0.00000 0.01872 0.01881 -1.24141 D44 2.87775 0.00314 0.00000 0.01530 0.01561 2.89336 D45 0.70525 -0.00254 0.00000 0.01262 0.01224 0.71749 D46 2.90193 0.00074 0.00000 0.00096 0.00078 2.90272 D47 0.75671 -0.00024 0.00000 -0.00246 -0.00242 0.75429 D48 -1.41580 -0.00592 0.00000 -0.00513 -0.00578 -1.42158 D49 0.72179 -0.00079 0.00000 0.00473 0.00449 0.72629 D50 -1.42343 -0.00177 0.00000 0.00131 0.00129 -1.42214 D51 2.68725 -0.00745 0.00000 -0.00137 -0.00207 2.68518 D52 -2.42391 0.00750 0.00000 0.03331 0.03330 -2.39061 D53 0.70431 0.00869 0.00000 0.04958 0.04957 0.75388 D54 1.83831 0.00351 0.00000 0.02157 0.02127 1.85958 D55 -1.31666 0.00470 0.00000 0.03784 0.03753 -1.27912 D56 -0.34808 0.00285 0.00000 0.02173 0.02159 -0.32648 D57 2.78014 0.00404 0.00000 0.03800 0.03786 2.81800 D58 0.44158 -0.00492 0.00000 -0.02322 -0.02307 0.41851 D59 2.60612 -0.00379 0.00000 -0.01562 -0.01569 2.59043 D60 -1.61561 -0.01508 0.00000 -0.05824 -0.05841 -1.67401 D61 -1.60036 -0.00286 0.00000 -0.02463 -0.02435 -1.62471 D62 0.56418 -0.00174 0.00000 -0.01703 -0.01698 0.54720 D63 2.62564 -0.01303 0.00000 -0.05965 -0.05969 2.56595 D64 2.55172 0.00125 0.00000 -0.01359 -0.01326 2.53846 D65 -1.56692 0.00238 0.00000 -0.00599 -0.00589 -1.57282 D66 0.49453 -0.00892 0.00000 -0.04861 -0.04860 0.44593 D67 1.73416 0.00271 0.00000 0.02964 0.02992 1.76407 D68 -1.40878 -0.00079 0.00000 0.00429 0.00370 -1.40508 D69 -2.45522 0.00466 0.00000 0.02938 0.03001 -2.42521 D70 0.68503 0.00116 0.00000 0.00402 0.00379 0.68883 D71 -0.31387 0.00405 0.00000 0.02934 0.02978 -0.28409 D72 2.82639 0.00055 0.00000 0.00399 0.00356 2.82995 D73 -2.56636 0.01311 0.00000 0.04816 0.04859 -2.51777 D74 0.57004 0.00900 0.00000 0.03291 0.03270 0.60274 D75 -0.56530 0.01062 0.00000 0.05629 0.05598 -0.50932 D76 2.57110 0.00652 0.00000 0.04104 0.04008 2.61118 D77 1.51322 0.00424 0.00000 0.03032 0.03078 1.54400 D78 -1.63357 0.00013 0.00000 0.01508 0.01488 -1.61868 D79 0.46555 -0.00390 0.00000 -0.04678 -0.04778 0.41777 D80 -2.68978 0.00019 0.00000 -0.02082 -0.02112 -2.71090 D81 -2.68943 -0.00284 0.00000 -0.03086 -0.03142 -2.72085 D82 0.43843 0.00125 0.00000 -0.00490 -0.00476 0.43367 D83 0.35608 -0.00028 0.00000 -0.01807 -0.01880 0.33728 D84 -2.78032 0.00359 0.00000 -0.00332 -0.00482 -2.78514 D85 -0.01820 -0.00129 0.00000 -0.00463 -0.00485 -0.02305 D86 3.12473 0.00216 0.00000 0.02062 0.01927 -3.13918 Item Value Threshold Converged? Maximum Force 0.085114 0.000450 NO RMS Force 0.015772 0.000300 NO Maximum Displacement 0.342452 0.001800 NO RMS Displacement 0.051367 0.001200 NO Predicted change in Energy=-4.725307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.442289 0.478324 -0.252266 2 6 0 -3.019241 -0.006052 0.017703 3 6 0 -3.037148 2.565314 0.043306 4 6 0 -4.472340 1.968484 0.163751 5 1 0 -4.627698 0.348724 -1.329915 6 1 0 -5.220317 -0.059218 0.305852 7 1 0 -5.217050 2.492015 -0.450546 8 1 0 -4.742561 2.065086 1.225521 9 6 0 -2.064345 0.590840 -1.066946 10 1 0 -1.051833 0.383575 -0.694977 11 6 0 -2.381657 2.085048 -1.250064 12 1 0 -1.480038 2.653716 -1.520914 13 1 0 -3.092164 3.658106 0.124096 14 1 0 -2.930603 -1.100094 0.013080 15 6 0 -2.267388 1.932855 1.198991 16 1 0 -1.591448 2.493591 1.829060 17 6 0 -2.534831 0.606930 1.324432 18 1 0 -2.435457 0.035257 2.236363 19 8 0 -3.024866 0.971520 -3.283147 20 6 0 -3.323740 2.072348 -2.448696 21 8 0 -4.238051 2.839602 -2.715840 22 6 0 -2.291086 0.065182 -2.478772 23 8 0 -1.891937 -0.991482 -2.945558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527275 0.000000 3 C 2.533241 2.571555 0.000000 4 C 1.547433 2.455935 1.559003 0.000000 5 H 1.101136 2.128162 3.054318 2.208800 0.000000 6 H 1.098078 2.220494 3.423935 2.165926 1.786994 7 H 2.166684 3.360053 2.236344 1.098198 2.390465 8 H 2.189025 2.952671 2.134548 1.099866 3.080478 9 C 2.516144 1.563513 2.465269 3.034956 2.588156 10 H 3.420550 2.128478 3.040809 3.866422 3.631966 11 C 2.797028 2.527141 1.527458 2.526542 2.840052 12 H 3.888024 3.436692 2.208889 3.501644 3.906051 13 H 3.474982 3.666427 1.097155 2.182036 3.927343 14 H 2.201591 1.097636 3.667080 3.437415 2.604388 15 C 2.991989 2.391670 1.525825 2.436145 3.804720 16 H 4.064543 3.401150 2.298719 3.368758 4.878360 17 C 2.478086 1.522478 2.393507 2.637224 3.390032 18 H 3.227531 2.294550 3.401870 3.490269 4.197919 19 O 3.382095 3.442571 3.688580 3.869138 2.602318 20 C 2.935365 3.239690 2.556408 2.855687 2.433693 21 O 3.418559 4.129831 3.021637 3.017579 2.876993 22 C 3.123410 2.601475 3.628794 3.919611 2.619164 23 O 3.989793 3.320061 4.784936 5.008760 3.448310 6 7 8 9 10 6 H 0.000000 7 H 2.661003 0.000000 8 H 2.363622 1.793490 0.000000 9 C 3.502473 3.732822 3.821210 0.000000 10 H 4.309755 4.674858 4.487456 1.098409 0.000000 11 C 3.882878 2.973937 3.420933 1.538465 2.229700 12 H 4.968579 3.890641 4.305049 2.191565 2.453380 13 H 4.287256 2.491008 2.544535 3.447190 3.944158 14 H 2.532179 4.283226 3.843379 2.185433 2.496477 15 C 3.672307 3.425512 2.478844 2.641345 2.732207 16 H 4.691022 4.282708 3.236880 3.497276 3.333783 17 C 2.948405 3.728054 2.647654 2.437275 2.515390 18 H 3.389874 4.581746 3.234925 3.370200 3.260137 19 O 4.331668 3.891170 4.947166 2.445213 3.307139 20 C 3.965869 2.784483 3.938651 2.385408 3.330022 21 O 4.301003 2.492150 4.048300 3.535644 4.501993 22 C 4.043514 4.308652 4.871461 1.523476 2.195234 23 O 4.745409 5.423671 5.904792 2.462245 2.767973 11 12 13 14 15 11 C 0.000000 12 H 1.099846 0.000000 13 H 2.206275 2.512729 0.000000 14 H 3.470158 4.306781 4.762236 0.000000 15 C 2.456438 2.921890 2.193660 3.323404 0.000000 16 H 3.205049 3.355648 2.552478 4.243311 1.080883 17 C 2.972595 3.660317 3.325824 2.188654 1.358433 18 H 4.044713 4.678278 4.244758 2.545030 2.169163 19 O 2.405638 2.884744 4.339538 3.894301 4.646235 20 C 1.524598 2.144296 3.031091 4.034760 3.800125 21 O 2.482751 3.011485 3.169897 4.967658 4.475668 22 C 2.365964 2.876769 4.508409 2.824213 4.124888 23 O 3.546768 3.935319 5.699297 3.137541 5.086255 16 17 18 19 20 16 H 0.000000 17 C 2.168897 0.000000 18 H 2.630904 1.080881 0.000000 19 O 5.523228 4.647886 5.629297 0.000000 20 C 4.634379 4.123872 5.185418 1.413315 0.000000 21 O 5.270707 4.920324 5.969758 2.298562 1.223115 22 C 4.994405 3.849320 4.717440 1.416651 2.257430 23 O 5.918868 4.604460 5.310547 2.291478 3.418184 21 22 23 21 O 0.000000 22 C 3.397687 0.000000 23 O 4.498247 1.222190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755557 -0.075007 1.589827 2 6 0 0.744452 -1.253246 0.618129 3 6 0 1.386432 0.877006 -0.671363 4 6 0 1.516795 1.064347 0.870843 5 1 0 -0.294855 0.191712 1.784753 6 1 0 1.250479 -0.279463 2.548485 7 1 0 1.130878 2.028167 1.228836 8 1 0 2.593827 1.000760 1.084535 9 6 0 -0.263592 -0.949781 -0.537868 10 1 0 -0.065075 -1.721474 -1.293898 11 6 0 -0.047990 0.492313 -1.028536 12 1 0 -0.271835 0.586005 -2.101278 13 1 0 1.731897 1.787588 -1.176579 14 1 0 0.468495 -2.201484 1.097188 15 6 0 2.265856 -0.331020 -0.980281 16 1 0 2.933973 -0.367475 -1.829161 17 6 0 2.098839 -1.328341 -0.073200 18 1 0 2.830969 -2.089354 0.157337 19 8 0 -2.205550 0.422025 0.033108 20 6 0 -1.104383 1.263225 -0.244873 21 8 0 -1.078506 2.422172 0.145232 22 6 0 -1.726661 -0.902896 -0.115717 23 8 0 -2.473516 -1.853522 0.063912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3200583 0.9085472 0.6895207 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 477.1620820119 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.005832 -0.005745 -0.014397 Ang= -1.90 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) = -0.123960561408 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 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 0.015842434 0.023108436 0.012400618 2 6 0.001910882 0.009329111 0.008185965 3 6 0.000056645 -0.014923392 0.005993917 4 6 0.016035155 -0.012178468 -0.013692435 5 1 -0.007928353 0.000544824 -0.012268173 6 1 -0.004528591 -0.009419429 0.007265064 7 1 -0.004315612 0.009625650 -0.007978009 8 1 -0.008695849 -0.000156519 0.011814632 9 6 -0.020118773 -0.005362067 -0.007973808 10 1 0.015710160 -0.000407472 -0.004008389 11 6 -0.017061204 -0.006218683 0.008837305 12 1 0.009399788 0.008921653 -0.000300889 13 1 0.002488379 0.012160294 -0.000992960 14 1 -0.000649761 -0.012498744 0.000947703 15 6 -0.016953918 -0.013043768 -0.006544652 16 1 -0.003602251 0.008831319 0.007372932 17 6 0.007134348 0.014088212 -0.018863627 18 1 0.007538942 -0.008889566 0.001612888 19 8 0.001483064 -0.004335851 0.022354360 20 6 0.003153011 0.013146465 0.001592231 21 8 0.008959872 -0.013221507 -0.012424544 22 6 0.003812426 -0.010034514 0.006460202 23 8 -0.009670797 0.010934016 -0.009790332 ------------------------------------------------------------------- Cartesian Forces: Max 0.023108436 RMS 0.010309171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020695007 RMS 0.005502250 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.34D-02 DEPred=-4.73D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D-01 1.1415D+00 Trust test= 9.18D-01 RLast= 3.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00536 0.00578 0.00718 0.00812 Eigenvalues --- 0.00945 0.01334 0.01694 0.02203 0.02835 Eigenvalues --- 0.03226 0.03758 0.04304 0.04468 0.04669 Eigenvalues --- 0.05154 0.05185 0.05237 0.05317 0.05404 Eigenvalues --- 0.05944 0.06575 0.07165 0.07291 0.07398 Eigenvalues --- 0.07644 0.08404 0.08953 0.09301 0.10639 Eigenvalues --- 0.11758 0.15658 0.15939 0.16000 0.18706 Eigenvalues --- 0.21142 0.22468 0.23981 0.24583 0.24991 Eigenvalues --- 0.25540 0.25838 0.26404 0.27889 0.28188 Eigenvalues --- 0.29292 0.30367 0.31401 0.35466 0.36550 Eigenvalues --- 0.37136 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40033 Eigenvalues --- 0.46079 0.80178 0.90607 RFO step: Lambda=-2.22107263D-02 EMin= 3.73103466D-03 Quartic linear search produced a step of 0.55266. Iteration 1 RMS(Cart)= 0.07570231 RMS(Int)= 0.00405506 Iteration 2 RMS(Cart)= 0.00469111 RMS(Int)= 0.00157120 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00157118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88613 0.00113 0.02691 -0.02044 0.00622 2.89235 R2 2.92422 -0.00812 -0.00070 -0.04130 -0.04237 2.88185 R3 2.08084 0.01328 0.03252 0.00589 0.03841 2.11925 R4 2.07507 0.01151 0.02932 0.00358 0.03290 2.10797 R5 2.95461 -0.00583 0.00124 -0.03909 -0.03832 2.91629 R6 2.07423 0.01240 0.02886 0.00754 0.03641 2.11064 R7 2.87707 -0.00796 -0.02445 -0.00896 -0.03297 2.84410 R8 2.94609 -0.00639 0.00234 -0.04632 -0.04423 2.90186 R9 2.88648 -0.00348 0.02987 -0.04146 -0.01163 2.87484 R10 2.07332 0.01191 0.02836 0.00639 0.03475 2.10807 R11 2.88339 -0.00688 -0.01961 -0.01291 -0.03224 2.85115 R12 2.07529 0.01198 0.02945 0.00516 0.03461 2.10990 R13 2.07845 0.01353 0.03119 0.00863 0.03982 2.11826 R14 2.07569 0.01320 0.02967 0.00946 0.03913 2.11482 R15 2.90728 0.00605 0.02806 0.00406 0.03000 2.93728 R16 2.87895 -0.00463 -0.01670 -0.00484 -0.02202 2.85693 R17 2.07841 0.01239 0.03117 0.00439 0.03556 2.11397 R18 2.88107 -0.00292 0.00196 -0.00819 -0.00738 2.87370 R19 2.04257 0.00663 0.01137 0.00952 0.02089 2.06346 R20 2.56707 -0.00567 -0.01056 -0.00624 -0.01568 2.55139 R21 2.04257 0.00676 0.01136 0.01001 0.02137 2.06394 R22 2.67078 -0.01220 -0.04038 0.00910 -0.02946 2.64132 R23 2.67708 -0.01680 -0.04934 -0.00627 -0.05366 2.62342 R24 2.31135 -0.01228 -0.03685 0.02339 -0.01346 2.29789 R25 2.30960 -0.00887 -0.03782 0.03071 -0.00711 2.30249 A1 1.85041 0.00320 0.00898 0.04328 0.04984 1.90025 A2 1.86770 0.00060 0.00749 -0.00065 0.00773 1.87542 A3 1.99883 -0.00238 -0.00622 -0.02873 -0.03477 1.96406 A4 1.95323 -0.00235 -0.00930 -0.02915 -0.03758 1.91566 A5 1.89759 0.00075 0.00179 0.01877 0.02129 1.91888 A6 1.89706 0.00008 -0.00297 -0.00477 -0.00824 1.88882 A7 1.90218 -0.00062 0.01326 -0.03548 -0.02162 1.88056 A8 1.97209 0.00234 0.00847 -0.00680 0.00137 1.97346 A9 1.89704 -0.00162 -0.00868 0.02705 0.01693 1.91396 A10 1.90527 -0.00159 -0.00675 0.00541 -0.00128 1.90399 A11 1.82079 -0.00019 -0.00964 0.00677 -0.00398 1.81681 A12 1.95975 0.00141 0.00254 0.00259 0.00677 1.96652 A13 1.91783 -0.00101 0.01329 -0.03658 -0.02261 1.89521 A14 1.90652 0.00014 -0.00232 0.01402 0.01102 1.91754 A15 1.82061 -0.00021 -0.00769 0.01557 0.00723 1.82784 A16 1.97909 0.00082 0.00493 -0.01892 -0.01368 1.96541 A17 1.86975 -0.00078 -0.01070 0.02947 0.01683 1.88657 A18 1.96317 0.00090 0.00196 -0.00192 0.00191 1.96508 A19 1.90711 0.00077 -0.00109 -0.00341 -0.00635 1.90076 A20 1.89849 0.00319 0.01011 0.02474 0.03565 1.93414 A21 1.92718 -0.00282 -0.00779 -0.01400 -0.02133 1.90584 A22 1.98073 -0.00202 -0.00283 -0.02219 -0.02413 1.95660 A23 1.84121 0.00105 0.00337 0.01803 0.02158 1.86279 A24 1.90871 -0.00040 -0.00249 -0.00431 -0.00684 1.90187 A25 1.82969 0.00237 0.00233 0.03326 0.03480 1.86450 A26 1.90433 -0.00278 -0.00392 -0.01543 -0.02046 1.88387 A27 2.00453 0.00075 0.00407 -0.01825 -0.01237 1.99217 A28 1.99731 -0.00095 0.00075 -0.02192 -0.02013 1.97718 A29 1.96699 -0.00226 -0.00791 -0.01530 -0.02214 1.94486 A30 1.76615 0.00264 0.00468 0.03366 0.03699 1.80314 A31 1.86827 0.00211 0.00128 0.03776 0.03662 1.90488 A32 1.97985 0.00017 0.00300 -0.01285 -0.00992 1.96993 A33 1.98576 0.00255 0.02225 -0.02064 0.00435 1.99011 A34 1.94164 -0.00085 -0.00085 -0.00560 -0.00496 1.93668 A35 1.78537 -0.00341 -0.01301 0.00996 -0.00552 1.77985 A36 1.89362 -0.00092 -0.01373 -0.00576 -0.02004 1.87359 A37 2.14357 -0.00556 -0.01741 -0.02760 -0.04224 2.10133 A38 1.95541 0.00262 0.01319 0.02127 0.02767 1.98309 A39 2.18420 0.00293 0.00426 0.00623 0.01331 2.19750 A40 1.95667 0.00275 0.01297 0.02036 0.02654 1.98322 A41 2.14176 -0.00561 -0.01794 -0.02618 -0.04173 2.10003 A42 2.18468 0.00282 0.00498 0.00527 0.01265 2.19733 A43 1.84690 0.01345 0.02963 0.03653 0.06619 1.91309 A44 1.91772 -0.00350 -0.00055 0.00296 -0.00127 1.91645 A45 2.25030 0.01964 0.03764 0.04122 0.07994 2.33024 A46 2.11498 -0.01619 -0.03719 -0.04490 -0.08043 2.03456 A47 1.96333 -0.00634 -0.00465 -0.02750 -0.03435 1.92898 A48 2.21885 0.02070 0.03487 0.06179 0.09760 2.31645 A49 2.10068 -0.01438 -0.03039 -0.03426 -0.06364 2.03704 D1 -1.28175 0.00002 0.00643 0.01069 0.01705 -1.26470 D2 2.88013 0.00092 0.00041 0.03347 0.03285 2.91299 D3 0.69251 -0.00136 -0.00243 0.01441 0.00977 0.70229 D4 0.80558 -0.00076 0.00389 -0.00119 0.00348 0.80906 D5 -1.31572 0.00014 -0.00213 0.02159 0.01928 -1.29644 D6 2.77984 -0.00214 -0.00497 0.00253 -0.00380 2.77604 D7 2.90923 -0.00172 0.00162 -0.02562 -0.02265 2.88658 D8 0.78793 -0.00082 -0.00440 -0.00284 -0.00685 0.78108 D9 -1.39969 -0.00310 -0.00724 -0.02190 -0.02993 -1.42962 D10 0.45810 -0.00243 -0.01028 -0.06532 -0.07681 0.38129 D11 2.62906 -0.00235 -0.00791 -0.07890 -0.08769 2.54137 D12 -1.55952 -0.00255 -0.00927 -0.07720 -0.08719 -1.64671 D13 -1.57228 -0.00382 -0.01981 -0.07498 -0.09481 -1.66709 D14 0.59868 -0.00373 -0.01745 -0.08855 -0.10569 0.49299 D15 2.69328 -0.00393 -0.01881 -0.08686 -0.10519 2.58809 D16 2.61523 -0.00295 -0.01140 -0.06324 -0.07492 2.54031 D17 -1.49700 -0.00286 -0.00903 -0.07681 -0.08580 -1.58280 D18 0.59761 -0.00306 -0.01040 -0.07512 -0.08530 0.51231 D19 2.93856 -0.00111 -0.00682 0.03230 0.02477 2.96332 D20 0.79175 0.00014 -0.00696 0.04724 0.03983 0.83158 D21 -1.17628 -0.00176 -0.01257 0.02587 0.01426 -1.16202 D22 -1.18319 0.00037 0.00786 0.00433 0.01191 -1.17128 D23 2.95319 0.00162 0.00771 0.01927 0.02698 2.98017 D24 0.98516 -0.00028 0.00211 -0.00210 0.00140 0.98656 D25 0.91478 0.00113 0.00189 0.01378 0.01700 0.93178 D26 -1.23203 0.00238 0.00175 0.02872 0.03206 -1.19997 D27 3.08312 0.00047 -0.00385 0.00735 0.00649 3.08961 D28 -1.26636 0.00808 0.02887 0.14142 0.17020 -1.09616 D29 1.86267 0.00522 0.01434 0.09515 0.10967 1.97234 D30 0.76101 0.00654 0.03521 0.11628 0.15091 0.91192 D31 -2.39314 0.00369 0.02069 0.07001 0.09038 -2.30276 D32 2.82200 0.00525 0.02256 0.12813 0.15041 2.97241 D33 -0.33215 0.00240 0.00803 0.08186 0.08988 -0.24227 D34 0.74756 0.00162 -0.00321 0.06135 0.05733 0.80489 D35 -1.37441 -0.00167 -0.01348 0.04709 0.03262 -1.34179 D36 2.81950 -0.00073 -0.01104 0.05310 0.04080 2.86030 D37 2.92897 0.00206 0.01022 0.02225 0.03243 2.96140 D38 0.80701 -0.00123 -0.00005 0.00799 0.00772 0.81473 D39 -1.28227 -0.00029 0.00238 0.01400 0.01590 -1.26637 D40 -1.25173 0.00307 0.00700 0.03567 0.04445 -1.20728 D41 2.90949 -0.00022 -0.00327 0.02141 0.01974 2.92923 D42 0.82022 0.00072 -0.00084 0.02742 0.02792 0.84814 D43 -1.24141 0.00073 0.01039 0.00335 0.01451 -1.22690 D44 2.89336 0.00018 0.00862 -0.00830 0.00087 2.89423 D45 0.71749 -0.00082 0.00676 0.02751 0.03274 0.75023 D46 2.90272 0.00072 0.00043 0.02572 0.02601 2.92873 D47 0.75429 0.00018 -0.00134 0.01408 0.01237 0.76666 D48 -1.42158 -0.00083 -0.00320 0.04989 0.04424 -1.37734 D49 0.72629 -0.00041 0.00248 0.01915 0.02046 0.74675 D50 -1.42214 -0.00096 0.00071 0.00750 0.00682 -1.41531 D51 2.68518 -0.00196 -0.00115 0.04331 0.03869 2.72387 D52 -2.39061 0.00275 0.01841 0.06775 0.08583 -2.30478 D53 0.75388 0.00398 0.02739 0.10711 0.13387 0.88775 D54 1.85958 0.00433 0.01175 0.08898 0.10065 1.96023 D55 -1.27912 0.00556 0.02074 0.12835 0.14869 -1.13043 D56 -0.32648 0.00325 0.01193 0.09300 0.10454 -0.22195 D57 2.81800 0.00448 0.02092 0.13237 0.15258 2.97058 D58 0.41851 -0.00296 -0.01275 -0.06131 -0.07469 0.34382 D59 2.59043 -0.00185 -0.00867 -0.05519 -0.06502 2.52540 D60 -1.67401 -0.00510 -0.03228 -0.05891 -0.09303 -1.76704 D61 -1.62471 -0.00344 -0.01346 -0.07906 -0.09221 -1.71692 D62 0.54720 -0.00233 -0.00939 -0.07294 -0.08254 0.46465 D63 2.56595 -0.00559 -0.03299 -0.07666 -0.11055 2.45540 D64 2.53846 -0.00194 -0.00733 -0.07136 -0.07888 2.45957 D65 -1.57282 -0.00083 -0.00326 -0.06524 -0.06922 -1.64203 D66 0.44593 -0.00409 -0.02686 -0.06895 -0.09722 0.34871 D67 1.76407 0.00113 0.01653 0.02422 0.04115 1.80522 D68 -1.40508 -0.00055 0.00204 0.02497 0.02567 -1.37941 D69 -2.42521 0.00309 0.01659 0.04300 0.06110 -2.36410 D70 0.68883 0.00141 0.00210 0.04375 0.04563 0.73445 D71 -0.28409 0.00246 0.01646 0.03010 0.04851 -0.23557 D72 2.82995 0.00078 0.00197 0.03085 0.03304 2.86298 D73 -2.51777 0.00547 0.02686 0.06686 0.09456 -2.42320 D74 0.60274 0.00257 0.01807 0.02639 0.04423 0.64697 D75 -0.50932 0.00709 0.03094 0.10807 0.13667 -0.37265 D76 2.61118 0.00419 0.02215 0.06760 0.08634 2.69752 D77 1.54400 0.00406 0.01701 0.10419 0.12029 1.66429 D78 -1.61868 0.00115 0.00823 0.06372 0.06996 -1.54873 D79 0.41777 -0.00542 -0.02641 -0.16097 -0.19055 0.22721 D80 -2.71090 -0.00241 -0.01167 -0.11307 -0.12559 -2.83648 D81 -2.72085 -0.00414 -0.01737 -0.12044 -0.13929 -2.86014 D82 0.43367 -0.00113 -0.00263 -0.07255 -0.07432 0.35935 D83 0.33728 -0.00228 -0.01039 -0.08231 -0.09491 0.24237 D84 -2.78514 -0.00013 -0.00266 -0.04667 -0.05619 -2.84133 D85 -0.02305 0.00002 -0.00268 0.03056 0.02731 0.00426 D86 -3.13918 0.00096 0.01065 0.02817 0.03724 -3.10195 Item Value Threshold Converged? Maximum Force 0.020695 0.000450 NO RMS Force 0.005502 0.000300 NO Maximum Displacement 0.359222 0.001800 NO RMS Displacement 0.075098 0.001200 NO Predicted change in Energy=-2.281692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403233 0.486335 -0.223070 2 6 0 -2.979282 -0.012442 0.034266 3 6 0 -3.060316 2.563112 0.068170 4 6 0 -4.475894 1.970297 0.120778 5 1 0 -4.619381 0.338819 -1.313571 6 1 0 -5.166285 -0.077887 0.363208 7 1 0 -5.179827 2.502160 -0.563472 8 1 0 -4.835565 2.086949 1.176017 9 6 0 -2.071886 0.562939 -1.073498 10 1 0 -1.015844 0.350120 -0.770348 11 6 0 -2.379621 2.080911 -1.204032 12 1 0 -1.452381 2.657857 -1.446447 13 1 0 -3.112626 3.675637 0.131353 14 1 0 -2.898403 -1.126407 0.030807 15 6 0 -2.343247 1.948836 1.244967 16 1 0 -1.765793 2.574904 1.928275 17 6 0 -2.447875 0.603897 1.300305 18 1 0 -2.251695 -0.018196 2.176315 19 8 0 -3.067425 0.966625 -3.201960 20 6 0 -3.271307 2.117421 -2.435323 21 8 0 -4.129809 2.885459 -2.824847 22 6 0 -2.368365 0.027505 -2.455892 23 8 0 -2.082029 -1.015179 -3.017486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530567 0.000000 3 C 2.490230 2.577051 0.000000 4 C 1.525009 2.485676 1.535597 0.000000 5 H 1.121460 2.151737 3.047518 2.177077 0.000000 6 H 1.115490 2.212570 3.390727 2.174965 1.812273 7 H 2.186897 3.394541 2.212468 1.116511 2.357284 8 H 2.169406 3.026025 2.146058 1.120937 3.049711 9 C 2.482796 1.543234 2.506210 3.030876 2.568579 10 H 3.434016 2.152660 3.127348 3.923139 3.644269 11 C 2.756803 2.505016 1.521302 2.482281 2.839614 12 H 3.862601 3.413859 2.210994 3.474272 3.927529 13 H 3.458746 3.691766 1.115545 2.183299 3.936047 14 H 2.220339 1.116902 3.693258 3.476514 2.629830 15 C 2.921915 2.391015 1.508766 2.410901 3.784053 16 H 3.993306 3.428438 2.266257 3.313192 4.863394 17 C 2.481515 1.505033 2.394110 2.714994 3.408526 18 H 3.262011 2.262254 3.429474 3.623037 4.232340 19 O 3.299825 3.382233 3.639035 3.745895 2.523633 20 C 2.972500 3.274212 2.551595 2.829546 2.497810 21 O 3.549619 4.230374 3.101172 3.103869 3.001501 22 C 3.055602 2.564313 3.644035 3.854264 2.543401 23 O 3.930813 3.335226 4.825193 4.948976 3.342873 6 7 8 9 10 6 H 0.000000 7 H 2.741453 0.000000 8 H 2.335926 1.821191 0.000000 9 C 3.471323 3.698649 3.875674 0.000000 10 H 4.323690 4.691782 4.625492 1.119114 0.000000 11 C 3.857738 2.903260 3.419989 1.554343 2.245798 12 H 4.955020 3.833763 4.318470 2.216204 2.444038 13 H 4.284882 2.476519 2.565886 3.496240 4.033438 14 H 2.520550 4.327188 3.922978 2.180942 2.523095 15 C 3.585338 3.409223 2.497094 2.714706 2.894717 16 H 4.588037 4.227260 3.198045 3.626615 3.576961 17 C 2.955119 3.813217 2.813530 2.403744 2.530360 18 H 3.433038 4.736304 3.479744 3.306257 3.216490 19 O 4.266924 3.712375 4.852641 2.384201 3.240648 20 C 4.030148 2.700796 3.935684 2.389475 3.314001 21 O 4.474304 2.522553 4.140365 3.563196 4.510619 22 C 3.973259 4.196366 4.849655 1.511821 2.185053 23 O 4.671214 5.290578 5.898358 2.503927 2.837327 11 12 13 14 15 11 C 0.000000 12 H 1.118662 0.000000 13 H 2.205379 2.506340 0.000000 14 H 3.475752 4.312066 4.807871 0.000000 15 C 2.452828 2.922339 2.194065 3.352537 0.000000 16 H 3.229886 3.390259 2.500901 4.310787 1.091936 17 C 2.908253 3.571332 3.353197 2.192841 1.350137 18 H 3.981126 4.574338 4.308999 2.499914 2.178303 19 O 2.388813 2.924117 4.295552 3.854884 4.611327 20 C 1.520695 2.139728 3.006833 4.091854 3.799244 21 O 2.517438 3.020001 3.224618 5.076040 4.542296 22 C 2.404945 2.962560 4.533942 2.792154 4.169953 23 O 3.600410 4.044232 5.742915 3.157678 5.198282 16 17 18 19 20 16 H 0.000000 17 C 2.178176 0.000000 18 H 2.649866 1.092190 0.000000 19 O 5.531738 4.559146 5.528213 0.000000 20 C 4.638626 4.113844 5.183404 1.397724 0.000000 21 O 5.317630 5.005128 6.080308 2.225488 1.215992 22 C 5.106198 3.800996 4.633902 1.388254 2.276725 23 O 6.119580 4.625860 5.291346 2.220942 3.400953 21 22 23 21 O 0.000000 22 C 3.377382 0.000000 23 O 4.409704 1.218428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743477 -0.170891 1.559173 2 6 0 0.771727 -1.300379 0.526654 3 6 0 1.405712 0.945916 -0.565782 4 6 0 1.425309 1.057312 0.965644 5 1 0 -0.332370 0.060191 1.775570 6 1 0 1.238741 -0.455212 2.517397 7 1 0 0.936885 1.994812 1.324993 8 1 0 2.502743 1.066209 1.274766 9 6 0 -0.237604 -0.946227 -0.585730 10 1 0 -0.071416 -1.675503 -1.418168 11 6 0 0.009419 0.530279 -1.003927 12 1 0 -0.161569 0.669585 -2.100632 13 1 0 1.727941 1.912346 -1.020338 14 1 0 0.504973 -2.295162 0.958764 15 6 0 2.351929 -0.186441 -0.880135 16 1 0 3.116394 -0.069800 -1.651051 17 6 0 2.102677 -1.311072 -0.175900 18 1 0 2.794128 -2.144616 -0.034551 19 8 0 -2.134911 0.357568 0.034556 20 6 0 -1.110131 1.256384 -0.274616 21 8 0 -1.246557 2.395964 0.127107 22 6 0 -1.680248 -0.943291 -0.133653 23 8 0 -2.487288 -1.835080 0.061197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3348475 0.9099937 0.6867197 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 477.8050641894 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.019072 0.008758 -0.011163 Ang= -2.72 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) = -0.144887727390 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9969 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 -0.000549911 0.001059810 0.000929421 2 6 0.000713706 -0.003850475 0.001471526 3 6 0.000445399 0.002156309 0.003045784 4 6 -0.003639582 -0.002265891 0.002788527 5 1 -0.004565483 -0.001482520 -0.000133797 6 1 0.001892101 -0.002262706 0.001222847 7 1 0.001271979 0.001113603 -0.000959122 8 1 -0.004730444 0.001399906 -0.000804608 9 6 0.002007980 -0.000602439 -0.000396240 10 1 0.002276318 0.002091538 -0.005463285 11 6 0.001564606 -0.003326309 -0.007317390 12 1 0.000944941 0.001576251 0.003404233 13 1 0.002690291 0.001363613 -0.001437545 14 1 -0.003131118 -0.000544111 0.001540179 15 6 0.004474868 -0.005183314 -0.001259431 16 1 -0.006144088 0.001558531 0.004056399 17 6 -0.004048800 0.006046086 0.002712340 18 1 0.006917580 -0.001529473 -0.002414705 19 8 -0.007289754 0.001402806 -0.010729209 20 6 0.004432556 0.001029330 0.009396748 21 8 -0.001164940 0.005838494 -0.007003340 22 6 0.006826763 -0.002814800 0.009342143 23 8 -0.001194968 -0.002774238 -0.001991475 ------------------------------------------------------------------- Cartesian Forces: Max 0.010729209 RMS 0.003829249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009866913 RMS 0.002029498 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.09D-02 DEPred=-2.28D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-01 DXNew= 8.4853D-01 2.3158D+00 Trust test= 9.17D-01 RLast= 7.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00496 0.00567 0.00709 0.00846 Eigenvalues --- 0.00888 0.01321 0.01820 0.02165 0.02850 Eigenvalues --- 0.03268 0.03662 0.04256 0.04502 0.04707 Eigenvalues --- 0.05042 0.05114 0.05157 0.05274 0.05384 Eigenvalues --- 0.05921 0.06647 0.07322 0.07391 0.07665 Eigenvalues --- 0.07756 0.08538 0.09033 0.09361 0.10676 Eigenvalues --- 0.12037 0.15583 0.15961 0.16015 0.18900 Eigenvalues --- 0.20816 0.22172 0.24180 0.24659 0.24969 Eigenvalues --- 0.25813 0.26101 0.26801 0.27925 0.28299 Eigenvalues --- 0.29408 0.30685 0.33428 0.36166 0.36613 Eigenvalues --- 0.37193 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.39431 Eigenvalues --- 0.46219 0.80300 0.91205 RFO step: Lambda=-1.19058577D-02 EMin= 3.50394720D-03 Quartic linear search produced a step of 0.31683. Iteration 1 RMS(Cart)= 0.09073639 RMS(Int)= 0.00431129 Iteration 2 RMS(Cart)= 0.00520672 RMS(Int)= 0.00109869 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00109866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89235 0.00298 0.00197 0.00877 0.01085 2.90320 R2 2.88185 0.00284 -0.01343 0.01929 0.00588 2.88773 R3 2.11925 0.00121 0.01217 -0.00752 0.00465 2.12390 R4 2.10797 0.00049 0.01042 -0.00826 0.00216 2.11013 R5 2.91629 0.00764 -0.01214 0.03266 0.02012 2.93641 R6 2.11064 0.00031 0.01153 -0.00937 0.00217 2.11281 R7 2.84410 0.00221 -0.01045 0.01772 0.00744 2.85154 R8 2.90186 0.00755 -0.01401 0.03665 0.02266 2.92452 R9 2.87484 0.00595 -0.00369 0.02342 0.01985 2.89469 R10 2.10807 0.00115 0.01101 -0.00648 0.00454 2.11261 R11 2.85115 0.00165 -0.01021 0.01350 0.00344 2.85459 R12 2.10990 0.00032 0.01096 -0.00911 0.00185 2.11175 R13 2.11826 0.00091 0.01262 -0.00849 0.00412 2.12239 R14 2.11482 0.00027 0.01240 -0.01008 0.00232 2.11714 R15 2.93728 0.00123 0.00951 -0.00629 0.00094 2.93822 R16 2.85693 -0.00034 -0.00698 0.00443 -0.00296 2.85397 R17 2.11397 0.00086 0.01127 -0.00788 0.00339 2.11735 R18 2.87370 0.00066 -0.00234 0.00258 -0.00037 2.87332 R19 2.06346 0.00018 0.00662 -0.00466 0.00196 2.06542 R20 2.55139 -0.00303 -0.00497 -0.00262 -0.00722 2.54417 R21 2.06394 0.00018 0.00677 -0.00476 0.00201 2.06595 R22 2.64132 0.00492 -0.00933 0.02628 0.01845 2.65977 R23 2.62342 0.00987 -0.01700 0.04756 0.03214 2.65555 R24 2.29789 0.00675 -0.00426 0.01693 0.01267 2.31056 R25 2.30249 0.00301 -0.00225 0.01064 0.00838 2.31088 A1 1.90025 -0.00023 0.01579 0.00317 0.01670 1.91695 A2 1.87542 0.00080 0.00245 0.01040 0.01367 1.88909 A3 1.96406 -0.00104 -0.01102 -0.01378 -0.02465 1.93941 A4 1.91566 -0.00001 -0.01191 0.00311 -0.00869 1.90696 A5 1.91888 0.00143 0.00675 0.01216 0.02018 1.93906 A6 1.88882 -0.00096 -0.00261 -0.01496 -0.01790 1.87092 A7 1.88056 0.00209 -0.00685 0.02169 0.01452 1.89508 A8 1.97346 -0.00149 0.00043 -0.02670 -0.02635 1.94711 A9 1.91396 -0.00038 0.00536 -0.00339 0.00111 1.91507 A10 1.90399 0.00049 -0.00041 0.02036 0.02084 1.92482 A11 1.81681 -0.00103 -0.00126 0.00096 -0.00123 1.81557 A12 1.96652 0.00048 0.00214 -0.00857 -0.00567 1.96085 A13 1.89521 0.00198 -0.00716 0.02152 0.01417 1.90938 A14 1.91754 0.00095 0.00349 0.01681 0.02056 1.93809 A15 1.82784 -0.00165 0.00229 -0.00443 -0.00262 1.82522 A16 1.96541 -0.00162 -0.00433 -0.02407 -0.02790 1.93751 A17 1.88657 0.00025 0.00533 0.00222 0.00614 1.89271 A18 1.96508 0.00017 0.00061 -0.00954 -0.00803 1.95705 A19 1.90076 -0.00083 -0.00201 0.00080 -0.00369 1.89707 A20 1.93414 0.00090 0.01129 -0.00099 0.01116 1.94530 A21 1.90584 0.00014 -0.00676 0.00761 0.00140 1.90725 A22 1.95660 0.00014 -0.00765 -0.00342 -0.01034 1.94626 A23 1.86279 0.00079 0.00684 0.01275 0.02037 1.88316 A24 1.90187 -0.00115 -0.00217 -0.01594 -0.01838 1.88349 A25 1.86450 0.00120 0.01103 0.01245 0.02353 1.88803 A26 1.88387 -0.00005 -0.00648 0.00796 -0.00011 1.88376 A27 1.99217 0.00053 -0.00392 0.01000 0.00784 2.00001 A28 1.97718 -0.00099 -0.00638 -0.01995 -0.02566 1.95152 A29 1.94486 -0.00125 -0.00701 -0.01375 -0.02042 1.92444 A30 1.80314 0.00050 0.01172 0.00271 0.01311 1.81626 A31 1.90488 -0.00083 0.01160 0.00237 0.01189 1.91677 A32 1.96993 0.00012 -0.00314 -0.01213 -0.01525 1.95468 A33 1.99011 0.00008 0.00138 0.00445 0.00812 1.99823 A34 1.93668 -0.00025 -0.00157 -0.00837 -0.00868 1.92799 A35 1.77985 0.00196 -0.00175 0.02551 0.02160 1.80145 A36 1.87359 -0.00093 -0.00635 -0.00869 -0.01537 1.85822 A37 2.10133 -0.00130 -0.01338 0.00015 -0.01109 2.09024 A38 1.98309 0.00101 0.00877 0.00219 0.00617 1.98926 A39 2.19750 0.00032 0.00422 -0.00076 0.00560 2.20311 A40 1.98322 0.00098 0.00841 0.00448 0.00806 1.99128 A41 2.10003 -0.00117 -0.01322 0.00004 -0.01113 2.08890 A42 2.19733 0.00026 0.00401 -0.00190 0.00414 2.20148 A43 1.91309 -0.00315 0.02097 -0.02008 0.00020 1.91329 A44 1.91645 0.00069 -0.00040 0.00919 0.00519 1.92164 A45 2.33024 0.00251 0.02533 -0.00856 0.01689 2.34713 A46 2.03456 -0.00312 -0.02548 0.00510 -0.02026 2.01430 A47 1.92898 0.00069 -0.01088 0.01423 0.00103 1.93001 A48 2.31645 0.00123 0.03092 -0.01909 0.01292 2.32937 A49 2.03704 -0.00193 -0.02016 0.00451 -0.01451 2.02253 D1 -1.26470 0.00082 0.00540 0.04101 0.04732 -1.21737 D2 2.91299 -0.00029 0.01041 0.01732 0.02803 2.94102 D3 0.70229 0.00051 0.00310 0.05176 0.05409 0.75637 D4 0.80906 0.00113 0.00110 0.05231 0.05422 0.86328 D5 -1.29644 0.00002 0.00611 0.02862 0.03493 -1.26151 D6 2.77604 0.00082 -0.00120 0.06305 0.06099 2.83703 D7 2.88658 -0.00014 -0.00718 0.03249 0.02658 2.91316 D8 0.78108 -0.00125 -0.00217 0.00880 0.00729 0.78837 D9 -1.42962 -0.00045 -0.00948 0.04324 0.03334 -1.39628 D10 0.38129 -0.00130 -0.02434 -0.06738 -0.09188 0.28940 D11 2.54137 -0.00109 -0.02778 -0.07180 -0.10005 2.44132 D12 -1.64671 -0.00186 -0.02762 -0.08727 -0.11498 -1.76169 D13 -1.66709 -0.00213 -0.03004 -0.08355 -0.11318 -1.78027 D14 0.49299 -0.00192 -0.03349 -0.08796 -0.12134 0.37165 D15 2.58809 -0.00268 -0.03333 -0.10344 -0.13627 2.45183 D16 2.54031 -0.00182 -0.02374 -0.07453 -0.09806 2.44225 D17 -1.58280 -0.00161 -0.02718 -0.07895 -0.10622 -1.68902 D18 0.51231 -0.00238 -0.02703 -0.09442 -0.12115 0.39116 D19 2.96332 0.00016 0.00785 0.02821 0.03529 2.99861 D20 0.83158 0.00068 0.01262 0.04039 0.05252 0.88410 D21 -1.16202 -0.00020 0.00452 0.02642 0.03196 -1.13007 D22 -1.17128 -0.00006 0.00377 0.02148 0.02506 -1.14621 D23 2.98017 0.00046 0.00855 0.03366 0.04229 3.02246 D24 0.98656 -0.00043 0.00044 0.01969 0.02173 1.00829 D25 0.93178 0.00017 0.00539 0.02208 0.02817 0.95995 D26 -1.19997 0.00069 0.01016 0.03426 0.04540 -1.15456 D27 3.08961 -0.00019 0.00206 0.02029 0.02484 3.11446 D28 -1.09616 -0.00016 0.05393 0.01527 0.06984 -1.02632 D29 1.97234 0.00077 0.03475 0.05176 0.08707 2.05942 D30 0.91192 0.00155 0.04781 0.03921 0.08644 0.99836 D31 -2.30276 0.00248 0.02863 0.07570 0.10367 -2.19909 D32 2.97241 0.00175 0.04765 0.05981 0.10774 3.08015 D33 -0.24227 0.00268 0.02848 0.09630 0.12497 -0.11730 D34 0.80489 0.00075 0.01816 0.03837 0.05565 0.86054 D35 -1.34179 0.00009 0.01034 0.04136 0.05099 -1.29080 D36 2.86030 0.00091 0.01293 0.05471 0.06659 2.92689 D37 2.96140 0.00065 0.01028 0.03340 0.04368 3.00509 D38 0.81473 0.00000 0.00245 0.03639 0.03902 0.85375 D39 -1.26637 0.00082 0.00504 0.04974 0.05462 -1.21175 D40 -1.20728 0.00039 0.01408 0.02835 0.04346 -1.16381 D41 2.92923 -0.00027 0.00625 0.03134 0.03880 2.96803 D42 0.84814 0.00056 0.00885 0.04469 0.05440 0.90254 D43 -1.22690 0.00085 0.00460 0.03954 0.04498 -1.18192 D44 2.89423 0.00170 0.00027 0.05710 0.05812 2.95235 D45 0.75023 0.00279 0.01037 0.07506 0.08452 0.83475 D46 2.92873 -0.00068 0.00824 0.01897 0.02765 2.95637 D47 0.76666 0.00017 0.00392 0.03654 0.04079 0.80745 D48 -1.37734 0.00126 0.01402 0.05450 0.06719 -1.31015 D49 0.74675 0.00004 0.00648 0.04621 0.05227 0.79902 D50 -1.41531 0.00089 0.00216 0.06377 0.06541 -1.34991 D51 2.72387 0.00198 0.01226 0.08174 0.09181 2.81568 D52 -2.30478 0.00260 0.02719 0.08054 0.10718 -2.19759 D53 0.88775 0.00209 0.04241 0.04898 0.09082 0.97857 D54 1.96023 0.00103 0.03189 0.05710 0.08946 2.04969 D55 -1.13043 0.00052 0.04711 0.02554 0.07310 -1.05734 D56 -0.22195 0.00280 0.03312 0.09297 0.12605 -0.09590 D57 2.97058 0.00229 0.04834 0.06141 0.10969 3.08027 D58 0.34382 -0.00111 -0.02366 -0.06499 -0.08864 0.25518 D59 2.52540 -0.00172 -0.02060 -0.08456 -0.10568 2.41972 D60 -1.76704 -0.00187 -0.02947 -0.08477 -0.11579 -1.88283 D61 -1.71692 -0.00198 -0.02922 -0.07380 -0.10239 -1.81932 D62 0.46465 -0.00258 -0.02615 -0.09337 -0.11943 0.34523 D63 2.45540 -0.00274 -0.03502 -0.09357 -0.12954 2.32586 D64 2.45957 -0.00026 -0.02499 -0.04829 -0.07266 2.38692 D65 -1.64203 -0.00087 -0.02193 -0.06786 -0.08969 -1.73173 D66 0.34871 -0.00102 -0.03080 -0.06807 -0.09981 0.24890 D67 1.80522 0.00145 0.01304 0.07323 0.08493 1.89015 D68 -1.37941 0.00088 0.00813 0.06311 0.06993 -1.30948 D69 -2.36410 0.00246 0.01936 0.08644 0.10594 -2.25816 D70 0.73445 0.00189 0.01446 0.07633 0.09094 0.82539 D71 -0.23557 0.00093 0.01537 0.05705 0.07276 -0.16282 D72 2.86298 0.00036 0.01047 0.04693 0.05775 2.92074 D73 -2.42320 0.00103 0.02996 0.04143 0.07264 -2.35056 D74 0.64697 0.00227 0.01401 0.14685 0.16204 0.80900 D75 -0.37265 0.00128 0.04330 0.06199 0.10468 -0.26797 D76 2.69752 0.00252 0.02736 0.16740 0.19408 2.89160 D77 1.66429 0.00153 0.03811 0.06083 0.09854 1.76283 D78 -1.54873 0.00277 0.02216 0.16625 0.18794 -1.36079 D79 0.22721 -0.00229 -0.06037 -0.06529 -0.12637 0.10084 D80 -2.83648 -0.00322 -0.03979 -0.10429 -0.14417 -2.98065 D81 -2.86014 -0.00279 -0.04413 -0.09894 -0.14340 -3.00354 D82 0.35935 -0.00371 -0.02355 -0.13794 -0.16120 0.19814 D83 0.24237 -0.00136 -0.03007 -0.03471 -0.06518 0.17719 D84 -2.84133 -0.00259 -0.01780 -0.11949 -0.13728 -2.97860 D85 0.00426 0.00027 0.00865 -0.01585 -0.00740 -0.00314 D86 -3.10195 0.00067 0.01180 -0.00683 0.00402 -3.09792 Item Value Threshold Converged? Maximum Force 0.009867 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.488024 0.001800 NO RMS Displacement 0.090479 0.001200 NO Predicted change in Energy=-9.698235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408322 0.438461 -0.149260 2 6 0 -2.957738 -0.025007 0.053834 3 6 0 -3.091280 2.551355 0.068117 4 6 0 -4.513063 1.941370 0.106577 5 1 0 -4.701089 0.222101 -1.212590 6 1 0 -5.108453 -0.130999 0.508311 7 1 0 -5.191055 2.435439 -0.631669 8 1 0 -4.935157 2.114248 1.132904 9 6 0 -2.088602 0.548671 -1.099442 10 1 0 -1.013717 0.335590 -0.866245 11 6 0 -2.367407 2.075313 -1.195141 12 1 0 -1.414017 2.637499 -1.369529 13 1 0 -3.132149 3.667766 0.110040 14 1 0 -2.882307 -1.140243 0.078168 15 6 0 -2.392045 1.961956 1.270424 16 1 0 -1.921002 2.623119 2.002248 17 6 0 -2.387372 0.615873 1.295179 18 1 0 -2.067075 -0.012451 2.130536 19 8 0 -3.071258 1.021854 -3.234450 20 6 0 -3.181582 2.200539 -2.473166 21 8 0 -3.871558 3.081148 -2.966569 22 6 0 -2.439910 0.024720 -2.471642 23 8 0 -2.241930 -1.038650 -3.042120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536309 0.000000 3 C 2.499235 2.579860 0.000000 4 C 1.528123 2.507679 1.547588 0.000000 5 H 1.123919 2.168909 3.107591 2.175188 0.000000 6 H 1.116632 2.200764 3.384935 2.193306 1.803366 7 H 2.198480 3.392848 2.216346 1.117491 2.340172 8 H 2.174802 3.106604 2.173641 1.123120 3.022640 9 C 2.509202 1.553881 2.525728 3.045013 2.635249 10 H 3.471023 2.180778 3.177879 3.971188 3.705340 11 C 2.817532 2.513916 1.531806 2.513215 2.980062 12 H 3.910331 3.390866 2.210759 3.502509 4.082110 13 H 3.481992 3.697316 1.117945 2.210742 4.010428 14 H 2.207431 1.118049 3.697521 3.486618 2.613428 15 C 2.898606 2.397524 1.510584 2.419438 3.811055 16 H 3.948226 3.447276 2.261762 3.282854 4.881492 17 C 2.490406 1.508968 2.397344 2.772774 3.434713 18 H 3.298822 2.259675 3.446109 3.727825 4.262574 19 O 3.412695 3.452769 3.639604 3.753235 2.717328 20 C 3.163913 3.374742 2.566972 2.914633 2.795026 21 O 3.899890 4.427877 3.177866 3.339888 3.455245 22 C 3.072342 2.578497 3.641228 3.823444 2.595593 23 O 3.904325 3.335383 4.825257 4.894166 3.314232 6 7 8 9 10 6 H 0.000000 7 H 2.809446 0.000000 8 H 2.336938 1.811731 0.000000 9 C 3.488026 3.661137 3.941735 0.000000 10 H 4.344419 4.681298 4.747411 1.120341 0.000000 11 C 3.909335 2.901755 3.466216 1.554840 2.228741 12 H 4.983947 3.853736 4.351366 2.211609 2.390046 13 H 4.300583 2.511545 2.590465 3.504367 4.067466 14 H 2.481799 4.315054 3.989783 2.206618 2.561568 15 C 3.512855 3.417104 2.551376 2.775917 3.018312 16 H 4.469548 4.203093 3.178025 3.735225 3.779445 17 C 2.929379 3.858005 2.960180 2.414123 2.576285 18 H 3.449007 4.835410 3.707291 3.278426 3.195527 19 O 4.414464 3.642284 4.872497 2.397451 3.211359 20 C 4.247129 2.735739 4.010762 2.410475 3.280224 21 O 4.891073 2.758581 4.344171 3.616426 4.485165 22 C 4.003186 4.094615 4.856453 1.510257 2.169785 23 O 4.652564 5.155280 5.884307 2.513383 2.851574 11 12 13 14 15 11 C 0.000000 12 H 1.120454 0.000000 13 H 2.196414 2.490492 0.000000 14 H 3.496604 4.303840 4.814601 0.000000 15 C 2.468292 2.895211 2.191810 3.359385 0.000000 16 H 3.274548 3.409710 2.477623 4.334638 1.092971 17 C 2.886531 3.483542 3.357573 2.193176 1.346319 18 H 3.938157 4.438375 4.331371 2.479663 2.177999 19 O 2.400826 2.972320 4.264994 3.960278 4.651775 20 C 1.520497 2.129140 2.971221 4.214225 3.833374 21 O 2.532219 2.964265 3.218132 5.298036 4.625328 22 C 2.416536 3.015581 4.518414 2.838025 4.214052 23 O 3.622684 4.122751 5.734017 3.186943 5.255874 16 17 18 19 20 16 H 0.000000 17 C 2.178643 0.000000 18 H 2.642730 1.093252 0.000000 19 O 5.595547 4.598920 5.555289 0.000000 20 C 4.668722 4.164416 5.228147 1.407488 0.000000 21 O 5.357575 5.142265 6.229526 2.225518 1.222696 22 C 5.199677 3.813288 4.617405 1.405259 2.298754 23 O 6.241570 4.644434 5.276365 2.229451 3.420380 21 22 23 21 O 0.000000 22 C 3.411206 0.000000 23 O 4.431042 1.222864 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851687 -0.352198 1.560553 2 6 0 0.887548 -1.332561 0.378247 3 6 0 1.344258 1.073827 -0.431933 4 6 0 1.363211 1.016938 1.114492 5 1 0 -0.213711 -0.255657 1.905228 6 1 0 1.443953 -0.740937 2.423670 7 1 0 0.760315 1.844382 1.562421 8 1 0 2.427123 1.143086 1.451500 9 6 0 -0.201712 -0.911880 -0.646979 10 1 0 -0.071772 -1.533649 -1.569845 11 6 0 -0.021765 0.604141 -0.941643 12 1 0 -0.154832 0.809203 -2.035105 13 1 0 1.576317 2.104112 -0.798626 14 1 0 0.718834 -2.385982 0.712719 15 6 0 2.386393 0.068487 -0.862177 16 1 0 3.190150 0.375004 -1.536422 17 6 0 2.183321 -1.171240 -0.378014 18 1 0 2.880251 -2.011017 -0.443313 19 8 0 -2.164374 0.255091 0.083713 20 6 0 -1.209933 1.238765 -0.236363 21 8 0 -1.505994 2.380995 0.084022 22 6 0 -1.619448 -1.021081 -0.138085 23 8 0 -2.371881 -1.964552 0.059663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3052133 0.8897881 0.6693872 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 474.6299876917 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998914 -0.034914 -0.004294 -0.030550 Ang= -5.34 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) = -0.153102824869 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9968 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 0.003249931 0.002681956 -0.003159692 2 6 0.004752963 0.001988894 -0.002929717 3 6 -0.004559520 -0.002297836 0.001930536 4 6 0.005308717 -0.001673985 0.002022338 5 1 -0.000524032 -0.000758663 0.000790702 6 1 0.001659530 0.000328650 0.001936144 7 1 0.002329008 -0.000319400 -0.001373736 8 1 -0.000846366 0.001201682 -0.002191414 9 6 -0.006128022 -0.000439462 0.004284400 10 1 0.000184372 0.000159632 -0.002690412 11 6 -0.004736280 -0.003198131 -0.004027088 12 1 0.000421337 0.001440259 0.003699493 13 1 -0.000150735 -0.000690966 -0.001034687 14 1 -0.000810981 0.000815047 -0.000272689 15 6 0.004966726 -0.002051135 -0.006224393 16 1 -0.003721622 -0.000012454 0.001935276 17 6 -0.007657365 0.001692528 0.000189285 18 1 0.003644890 -0.000006527 -0.001866303 19 8 -0.000341303 -0.000457403 0.007139001 20 6 0.000078207 -0.002257039 -0.002510941 21 8 0.006472003 -0.005560398 0.003538990 22 6 -0.000414855 0.002152749 -0.003556722 23 8 -0.003176606 0.007262002 0.004371629 ------------------------------------------------------------------- Cartesian Forces: Max 0.007657365 RMS 0.003167597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009085014 RMS 0.002009801 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.22D-03 DEPred=-9.70D-03 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 1.4270D+00 2.5099D+00 Trust test= 8.47D-01 RLast= 8.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.00505 0.00625 0.00680 0.00764 Eigenvalues --- 0.00856 0.01150 0.01923 0.02134 0.02859 Eigenvalues --- 0.03247 0.03585 0.04276 0.04563 0.04686 Eigenvalues --- 0.05000 0.05071 0.05170 0.05217 0.05464 Eigenvalues --- 0.05841 0.06531 0.07385 0.07564 0.07719 Eigenvalues --- 0.07927 0.08695 0.08929 0.09408 0.10590 Eigenvalues --- 0.12150 0.15648 0.15976 0.16081 0.18976 Eigenvalues --- 0.20913 0.22463 0.24337 0.24809 0.24993 Eigenvalues --- 0.25935 0.26395 0.26907 0.28014 0.28590 Eigenvalues --- 0.29531 0.30674 0.34111 0.36494 0.37103 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39254 0.45072 Eigenvalues --- 0.46291 0.80345 0.95171 RFO step: Lambda=-7.38870264D-03 EMin= 3.35593026D-03 Quartic linear search produced a step of 0.50391. Iteration 1 RMS(Cart)= 0.08945692 RMS(Int)= 0.00402230 Iteration 2 RMS(Cart)= 0.00477563 RMS(Int)= 0.00106337 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00106335 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90320 -0.00452 0.00547 -0.01774 -0.01233 2.89088 R2 2.88773 -0.00305 0.00296 -0.01013 -0.00720 2.88053 R3 2.12390 -0.00047 0.00234 -0.00159 0.00075 2.12465 R4 2.11013 -0.00007 0.00109 -0.00022 0.00087 2.11100 R5 2.93641 -0.00826 0.01014 -0.03663 -0.02678 2.90963 R6 2.11281 -0.00087 0.00109 -0.00290 -0.00181 2.11099 R7 2.85154 -0.00298 0.00375 -0.01515 -0.01100 2.84054 R8 2.92452 -0.00699 0.01142 -0.02935 -0.01793 2.90659 R9 2.89469 -0.00477 0.01000 -0.01852 -0.00883 2.88586 R10 2.11261 -0.00072 0.00229 -0.00245 -0.00017 2.11244 R11 2.85459 -0.00283 0.00173 -0.01465 -0.01259 2.84200 R12 2.11175 -0.00065 0.00093 -0.00214 -0.00120 2.11055 R13 2.12239 -0.00150 0.00208 -0.00502 -0.00294 2.11945 R14 2.11714 -0.00041 0.00117 -0.00139 -0.00022 2.11692 R15 2.93822 -0.00516 0.00047 -0.01424 -0.01649 2.92173 R16 2.85397 -0.00459 -0.00149 -0.01875 -0.01978 2.83420 R17 2.11735 0.00051 0.00171 0.00165 0.00336 2.12071 R18 2.87332 -0.00635 -0.00019 -0.02469 -0.02622 2.84711 R19 2.06542 -0.00032 0.00099 -0.00109 -0.00011 2.06531 R20 2.54417 -0.00182 -0.00364 -0.00691 -0.00964 2.53453 R21 2.06595 -0.00035 0.00101 -0.00123 -0.00021 2.06573 R22 2.65977 -0.00698 0.00930 -0.02557 -0.01530 2.64446 R23 2.65555 -0.00711 0.01619 -0.02762 -0.00938 2.64617 R24 2.31056 -0.00909 0.00638 -0.01489 -0.00851 2.30206 R25 2.31088 -0.00887 0.00422 -0.01447 -0.01024 2.30063 A1 1.91695 0.00045 0.00842 0.00443 0.01082 1.92778 A2 1.88909 -0.00049 0.00689 -0.00303 0.00426 1.89336 A3 1.93941 -0.00053 -0.01242 -0.01167 -0.02351 1.91590 A4 1.90696 0.00028 -0.00438 0.00727 0.00280 1.90976 A5 1.93906 -0.00013 0.01017 -0.00458 0.00682 1.94588 A6 1.87092 0.00043 -0.00902 0.00798 -0.00137 1.86955 A7 1.89508 -0.00174 0.00732 -0.01838 -0.01174 1.88334 A8 1.94711 0.00006 -0.01328 -0.00511 -0.01822 1.92889 A9 1.91507 0.00014 0.00056 -0.00747 -0.00706 1.90801 A10 1.92482 0.00060 0.01050 0.00505 0.01631 1.94113 A11 1.81557 0.00059 -0.00062 0.02052 0.01906 1.83463 A12 1.96085 0.00030 -0.00286 0.00612 0.00316 1.96401 A13 1.90938 -0.00157 0.00714 -0.01631 -0.00990 1.89948 A14 1.93809 0.00001 0.01036 0.00088 0.01124 1.94934 A15 1.82522 0.00108 -0.00132 0.02000 0.01869 1.84392 A16 1.93751 0.00054 -0.01406 -0.00436 -0.01745 1.92005 A17 1.89271 -0.00064 0.00309 -0.01033 -0.00830 1.88441 A18 1.95705 0.00053 -0.00405 0.01051 0.00649 1.96353 A19 1.89707 0.00034 -0.00186 0.00912 0.00464 1.90171 A20 1.94530 -0.00014 0.00563 -0.01050 -0.00469 1.94061 A21 1.90725 0.00064 0.00071 0.01636 0.01800 1.92524 A22 1.94626 -0.00073 -0.00521 -0.01888 -0.02322 1.92304 A23 1.88316 -0.00020 0.01026 0.00366 0.01432 1.89749 A24 1.88349 0.00012 -0.00926 0.00130 -0.00821 1.87528 A25 1.88803 0.00026 0.01186 0.01015 0.02210 1.91012 A26 1.88376 0.00108 -0.00006 0.01132 0.00907 1.89283 A27 2.00001 -0.00101 0.00395 -0.02032 -0.01363 1.98638 A28 1.95152 -0.00025 -0.01293 0.00345 -0.00865 1.94287 A29 1.92444 0.00081 -0.01029 0.00072 -0.00975 1.91469 A30 1.81626 -0.00093 0.00661 -0.00556 -0.00055 1.81571 A31 1.91677 0.00065 0.00599 0.00426 0.00884 1.92562 A32 1.95468 -0.00076 -0.00768 -0.01492 -0.02246 1.93223 A33 1.99823 -0.00056 0.00409 -0.01651 -0.01001 1.98822 A34 1.92799 0.00028 -0.00437 0.00733 0.00383 1.93183 A35 1.80145 -0.00076 0.01088 0.00500 0.01322 1.81467 A36 1.85822 0.00118 -0.00774 0.01722 0.00933 1.86755 A37 2.09024 0.00000 -0.00559 -0.00006 -0.00588 2.08436 A38 1.98926 -0.00016 0.00311 0.00149 0.00231 1.99156 A39 2.20311 0.00020 0.00282 0.00082 0.00338 2.20649 A40 1.99128 -0.00019 0.00406 0.00169 0.00357 1.99485 A41 2.08890 0.00002 -0.00561 0.00029 -0.00554 2.08336 A42 2.20148 0.00023 0.00209 0.00152 0.00337 2.20485 A43 1.91329 -0.00089 0.00010 -0.00413 -0.00579 1.90750 A44 1.92164 0.00181 0.00261 0.01482 0.01271 1.93435 A45 2.34713 -0.00176 0.00851 -0.01232 -0.00222 2.34491 A46 2.01430 -0.00005 -0.01021 -0.00194 -0.01052 2.00378 A47 1.93001 0.00109 0.00052 0.01207 0.00969 1.93971 A48 2.32937 0.00003 0.00651 -0.00203 0.00425 2.33362 A49 2.02253 -0.00109 -0.00731 -0.00559 -0.01316 2.00938 D1 -1.21737 0.00012 0.02385 0.01762 0.04285 -1.17453 D2 2.94102 0.00049 0.01412 0.02694 0.04173 2.98274 D3 0.75637 -0.00004 0.02725 0.02820 0.05547 0.81184 D4 0.86328 0.00042 0.02732 0.02717 0.05523 0.91852 D5 -1.26151 0.00079 0.01760 0.03649 0.05411 -1.20740 D6 2.83703 0.00026 0.03073 0.03775 0.06786 2.90489 D7 2.91316 0.00033 0.01339 0.02835 0.04284 2.95601 D8 0.78837 0.00071 0.00367 0.03767 0.04172 0.83009 D9 -1.39628 0.00017 0.01680 0.03893 0.05547 -1.34081 D10 0.28940 -0.00036 -0.04630 -0.04237 -0.08881 0.20059 D11 2.44132 -0.00114 -0.05041 -0.06686 -0.11788 2.32344 D12 -1.76169 -0.00067 -0.05794 -0.06119 -0.11940 -1.88109 D13 -1.78027 -0.00019 -0.05703 -0.04568 -0.10229 -1.88255 D14 0.37165 -0.00097 -0.06114 -0.07017 -0.13136 0.24029 D15 2.45183 -0.00050 -0.06867 -0.06450 -0.13288 2.31895 D16 2.44225 -0.00081 -0.04941 -0.05726 -0.10650 2.33575 D17 -1.68902 -0.00159 -0.05353 -0.08175 -0.13557 -1.82459 D18 0.39116 -0.00112 -0.06105 -0.07608 -0.13709 0.25407 D19 2.99861 0.00086 0.01778 0.05298 0.07016 3.06877 D20 0.88410 0.00039 0.02646 0.03643 0.06211 0.94621 D21 -1.13007 0.00141 0.01610 0.04755 0.06472 -1.06535 D22 -1.14621 0.00018 0.01263 0.03784 0.05012 -1.09609 D23 3.02246 -0.00029 0.02131 0.02129 0.04207 3.06453 D24 1.00829 0.00073 0.01095 0.03241 0.04468 1.05297 D25 0.95995 0.00118 0.01420 0.05950 0.07411 1.03406 D26 -1.15456 0.00071 0.02288 0.04295 0.06605 -1.08851 D27 3.11446 0.00174 0.01252 0.05407 0.06866 -3.10007 D28 -1.02632 0.00079 0.03519 -0.01091 0.02499 -1.00133 D29 2.05942 0.00202 0.04388 0.05281 0.09708 2.15649 D30 0.99836 -0.00084 0.04356 -0.02484 0.01807 1.01643 D31 -2.19909 0.00038 0.05224 0.03889 0.09015 -2.10894 D32 3.08015 0.00039 0.05429 -0.00308 0.05150 3.13165 D33 -0.11730 0.00162 0.06297 0.06064 0.12359 0.00629 D34 0.86054 -0.00015 0.02804 0.03159 0.05803 0.91857 D35 -1.29080 0.00028 0.02569 0.05106 0.07589 -1.21491 D36 2.92689 0.00069 0.03355 0.05813 0.09056 3.01745 D37 3.00509 -0.00054 0.02201 0.01549 0.03670 3.04179 D38 0.85375 -0.00010 0.01966 0.03496 0.05456 0.90830 D39 -1.21175 0.00030 0.02752 0.04203 0.06923 -1.14252 D40 -1.16381 0.00075 0.02190 0.04069 0.06263 -1.10118 D41 2.96803 0.00119 0.01955 0.06015 0.08048 3.04852 D42 0.90254 0.00159 0.02741 0.06723 0.09516 0.99770 D43 -1.18192 0.00023 0.02266 0.02203 0.04565 -1.13627 D44 2.95235 -0.00007 0.02929 0.01993 0.05002 3.00237 D45 0.83475 -0.00063 0.04259 0.02103 0.06207 0.89682 D46 2.95637 0.00093 0.01393 0.03501 0.04959 3.00596 D47 0.80745 0.00063 0.02055 0.03291 0.05396 0.86142 D48 -1.31015 0.00007 0.03386 0.03401 0.06601 -1.24414 D49 0.79902 0.00035 0.02634 0.03172 0.05820 0.85722 D50 -1.34991 0.00005 0.03296 0.02962 0.06258 -1.28733 D51 2.81568 -0.00051 0.04626 0.03072 0.07462 2.89031 D52 -2.19759 0.00055 0.05401 0.04206 0.09515 -2.10244 D53 0.97857 -0.00071 0.04577 -0.02413 0.02102 0.99958 D54 2.04969 0.00210 0.04508 0.05548 0.10102 2.15071 D55 -1.05734 0.00084 0.03683 -0.01072 0.02689 -1.03045 D56 -0.09590 0.00151 0.06352 0.06129 0.12457 0.02868 D57 3.08027 0.00025 0.05527 -0.00491 0.05044 3.13071 D58 0.25518 -0.00061 -0.04467 -0.04663 -0.09156 0.16362 D59 2.41972 -0.00093 -0.05325 -0.05757 -0.11132 2.30840 D60 -1.88283 0.00016 -0.05835 -0.03223 -0.09206 -1.97490 D61 -1.81932 -0.00147 -0.05160 -0.06833 -0.11941 -1.93873 D62 0.34523 -0.00178 -0.06018 -0.07928 -0.13917 0.20605 D63 2.32586 -0.00070 -0.06528 -0.05393 -0.11991 2.20594 D64 2.38692 -0.00174 -0.03661 -0.06762 -0.10321 2.28371 D65 -1.73173 -0.00206 -0.04520 -0.07857 -0.12297 -1.85470 D66 0.24890 -0.00098 -0.05029 -0.05322 -0.10371 0.14519 D67 1.89015 0.00020 0.04280 0.00715 0.04799 1.93814 D68 -1.30948 0.00101 0.03524 0.10838 0.14209 -1.16739 D69 -2.25816 0.00044 0.05338 0.00633 0.05968 -2.19848 D70 0.82539 0.00125 0.04582 0.10756 0.15379 0.97918 D71 -0.16282 0.00002 0.03666 0.00758 0.04441 -0.11841 D72 2.92074 0.00083 0.02910 0.10881 0.13851 3.05925 D73 -2.35056 0.00105 0.03660 0.08132 0.12026 -2.23030 D74 0.80900 0.00048 0.08165 0.03924 0.12266 0.93167 D75 -0.26797 0.00105 0.05275 0.08112 0.13436 -0.13360 D76 2.89160 0.00048 0.09780 0.03903 0.13676 3.02837 D77 1.76283 0.00152 0.04965 0.09859 0.14869 1.91151 D78 -1.36079 0.00095 0.09470 0.05650 0.15108 -1.20970 D79 0.10084 0.00046 -0.06368 0.01581 -0.04787 0.05298 D80 -2.98065 -0.00085 -0.07265 -0.05270 -0.12551 -3.10617 D81 -3.00354 -0.00089 -0.07226 -0.05541 -0.12790 -3.13144 D82 0.19814 -0.00220 -0.08123 -0.12392 -0.20555 -0.00740 D83 0.17719 -0.00112 -0.03284 -0.08092 -0.11319 0.06400 D84 -2.97860 -0.00070 -0.06917 -0.04784 -0.11504 -3.09364 D85 -0.00314 0.00082 -0.00373 0.04589 0.04122 0.03808 D86 -3.09792 0.00014 0.00203 -0.03576 -0.03439 -3.13231 Item Value Threshold Converged? Maximum Force 0.009085 0.000450 NO RMS Force 0.002010 0.000300 NO Maximum Displacement 0.519130 0.001800 NO RMS Displacement 0.089173 0.001200 NO Predicted change in Energy=-4.932850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.372665 0.393607 -0.118922 2 6 0 -2.914096 -0.029707 0.064446 3 6 0 -3.114692 2.537479 0.065843 4 6 0 -4.515134 1.901616 0.051772 5 1 0 -4.701032 0.101851 -1.153881 6 1 0 -5.020984 -0.162782 0.600804 7 1 0 -5.131077 2.344259 -0.768009 8 1 0 -5.027030 2.136952 1.021558 9 6 0 -2.102261 0.548200 -1.109291 10 1 0 -1.016115 0.317802 -0.960609 11 6 0 -2.349976 2.073059 -1.171756 12 1 0 -1.379878 2.628550 -1.270455 13 1 0 -3.168061 3.653879 0.085947 14 1 0 -2.831514 -1.143046 0.103764 15 6 0 -2.424712 1.972325 1.276758 16 1 0 -2.070659 2.649657 2.057993 17 6 0 -2.354470 0.633037 1.292062 18 1 0 -1.926138 0.016051 2.086299 19 8 0 -3.146495 1.075972 -3.196358 20 6 0 -3.101959 2.266872 -2.462830 21 8 0 -3.647610 3.216458 -2.996263 22 6 0 -2.544888 0.052491 -2.453809 23 8 0 -2.516642 -1.034910 -3.000552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529786 0.000000 3 C 2.492554 2.575012 0.000000 4 C 1.524312 2.508684 1.538101 0.000000 5 H 1.124315 2.166741 3.152219 2.174238 0.000000 6 H 1.117091 2.178156 3.348364 2.195236 1.803141 7 H 2.191244 3.353164 2.190537 1.116853 2.315649 8 H 2.183608 3.174109 2.175052 1.121564 2.996739 9 C 2.481827 1.539711 2.522537 3.000293 2.637200 10 H 3.461302 2.184910 3.222514 3.971966 3.696295 11 C 2.832012 2.503608 1.527131 2.492854 3.068134 12 H 3.908679 3.346956 2.191704 3.479446 4.174669 13 H 3.481726 3.692393 1.117855 2.210474 4.062521 14 H 2.187702 1.117090 3.691598 3.479547 2.574206 15 C 2.869634 2.391095 1.503924 2.423934 3.819465 16 H 3.889467 3.444504 2.251944 3.249607 4.870966 17 C 2.474129 1.503147 2.389236 2.795725 3.430910 18 H 3.315274 2.250787 3.442746 3.794411 4.266868 19 O 3.382267 3.450997 3.574769 3.620112 2.745398 20 C 3.258484 3.420043 2.543143 2.907524 2.992942 21 O 4.095520 4.521457 3.181432 3.431024 3.768932 22 C 2.984766 2.546504 3.584479 3.684979 2.518175 23 O 3.713391 3.250018 4.745778 4.683358 3.077983 6 7 8 9 10 6 H 0.000000 7 H 2.858501 0.000000 8 H 2.337916 1.804537 0.000000 9 C 3.456712 3.537800 3.952079 0.000000 10 H 4.325268 4.590919 4.829672 1.120224 0.000000 11 C 3.908355 2.823311 3.461406 1.546112 2.214654 12 H 4.954876 3.795361 4.335517 2.208091 2.359636 13 H 4.273792 2.509537 2.575306 3.494248 4.105552 14 H 2.449845 4.267233 4.052287 2.205363 2.561765 15 C 3.428736 3.412304 2.619979 2.797381 3.118879 16 H 4.328699 4.176807 3.174460 3.801159 3.957470 17 C 2.867309 3.857683 3.078557 2.416051 2.639146 18 H 3.437549 4.882547 3.904796 3.244379 3.194189 19 O 4.412104 3.382897 4.738450 2.392660 3.179924 20 C 4.355655 2.644943 3.982931 2.405265 3.225878 21 O 5.122920 2.815408 4.383038 3.615020 4.412580 22 C 3.938026 3.844801 4.752282 1.499792 2.153412 23 O 4.472370 4.820613 5.704396 2.500963 2.871024 11 12 13 14 15 11 C 0.000000 12 H 1.122230 0.000000 13 H 2.179466 2.467534 0.000000 14 H 3.493160 4.268567 4.808750 0.000000 15 C 2.451725 2.830301 2.190484 3.353647 0.000000 16 H 3.292683 3.399440 2.470166 4.333879 1.092913 17 C 2.853784 3.390928 3.352928 2.189542 1.341216 18 H 3.876318 4.288514 4.333310 2.468533 2.175073 19 O 2.393249 3.039825 4.173679 3.989244 4.618787 20 C 1.506623 2.125589 2.902485 4.276458 3.811816 21 O 2.513970 2.909752 3.149814 5.411235 4.615416 22 C 2.400905 3.064907 4.450697 2.837719 4.197302 23 O 3.609951 4.207898 5.651156 3.122117 5.229465 16 17 18 19 20 16 H 0.000000 17 C 2.175766 0.000000 18 H 2.637720 1.093139 0.000000 19 O 5.589465 4.579237 5.524416 0.000000 20 C 4.652735 4.162615 5.209925 1.399389 0.000000 21 O 5.324805 5.170687 6.248081 2.207449 1.218195 22 C 5.227478 3.795371 4.582223 1.400294 2.283395 23 O 6.274059 4.608132 5.227740 2.211534 3.396102 21 22 23 21 O 0.000000 22 C 3.394251 0.000000 23 O 4.399232 1.217443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870142 -0.534318 1.504669 2 6 0 0.972296 -1.337532 0.206726 3 6 0 1.263981 1.177221 -0.264044 4 6 0 1.210813 0.929989 1.253126 5 1 0 -0.183188 -0.612221 1.890041 6 1 0 1.537901 -0.982505 2.279987 7 1 0 0.459506 1.606521 1.727682 8 1 0 2.212069 1.177908 1.693500 9 6 0 -0.147830 -0.859415 -0.735311 10 1 0 -0.050261 -1.377523 -1.723717 11 6 0 -0.034560 0.674641 -0.891208 12 1 0 -0.092670 0.968557 -1.972705 13 1 0 1.409434 2.259873 -0.501341 14 1 0 0.885563 -2.431519 0.415434 15 6 0 2.388583 0.319705 -0.775634 16 1 0 3.232173 0.789696 -1.287418 17 6 0 2.253117 -0.985170 -0.496687 18 1 0 2.963870 -1.777687 -0.745082 19 8 0 -2.139083 0.152943 0.121931 20 6 0 -1.278739 1.200945 -0.224173 21 8 0 -1.690705 2.313285 0.053288 22 6 0 -1.528843 -1.068438 -0.188970 23 8 0 -2.193731 -2.057086 0.061363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3089044 0.9048175 0.6772682 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 476.1691183516 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998863 -0.036684 0.005040 -0.030027 Ang= -5.47 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) = -0.157410546829 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9967 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 -0.004200021 -0.000368812 -0.002142889 2 6 0.002745503 -0.001966553 -0.000940239 3 6 -0.003334529 0.002170099 0.002231298 4 6 0.000350830 0.000562837 0.002202574 5 1 -0.000692614 -0.000491151 0.000963634 6 1 -0.000241089 0.001279865 0.001744817 7 1 -0.000052149 -0.000106523 -0.001947304 8 1 0.000136182 -0.000114135 -0.001044622 9 6 0.004882122 0.000037552 0.004348555 10 1 0.000649098 -0.000556333 -0.000441553 11 6 0.004923803 0.003637541 -0.001290116 12 1 0.000727727 0.000627825 0.002539986 13 1 -0.001299871 0.000103584 0.000357702 14 1 0.001154622 -0.000596615 -0.000672675 15 6 0.000690019 0.003720893 0.001287578 16 1 0.000319987 -0.000178522 0.000346137 17 6 0.000684846 -0.003997748 0.001702300 18 1 0.000032136 0.000184625 0.000407359 19 8 0.002301236 -0.000717859 0.000624296 20 6 -0.002126083 -0.002409755 -0.004340243 21 8 -0.001100633 0.005497587 -0.000362493 22 6 -0.008835513 -0.000282744 -0.003140849 23 8 0.002284390 -0.006035656 -0.002433256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008835513 RMS 0.002421302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007317163 RMS 0.001418883 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.31D-03 DEPred=-4.93D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-01 DXNew= 2.4000D+00 2.6001D+00 Trust test= 8.73D-01 RLast= 8.67D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00438 0.00589 0.00707 0.00754 Eigenvalues --- 0.00858 0.01259 0.01918 0.02139 0.02878 Eigenvalues --- 0.03262 0.03579 0.04293 0.04558 0.04741 Eigenvalues --- 0.04995 0.05035 0.05116 0.05189 0.05531 Eigenvalues --- 0.05769 0.06480 0.07516 0.07661 0.07802 Eigenvalues --- 0.08076 0.08683 0.08786 0.09388 0.10625 Eigenvalues --- 0.12204 0.15693 0.15938 0.16007 0.19044 Eigenvalues --- 0.20964 0.22625 0.24391 0.24927 0.25152 Eigenvalues --- 0.25961 0.26355 0.27009 0.28310 0.28799 Eigenvalues --- 0.30263 0.30752 0.34279 0.36591 0.37110 Eigenvalues --- 0.37215 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37291 0.39394 0.45459 Eigenvalues --- 0.51274 0.80332 0.99771 RFO step: Lambda=-3.13704128D-03 EMin= 3.06138070D-03 Quartic linear search produced a step of 0.13415. Iteration 1 RMS(Cart)= 0.06203468 RMS(Int)= 0.00198586 Iteration 2 RMS(Cart)= 0.00233344 RMS(Int)= 0.00087826 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00087826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89088 0.00482 -0.00165 0.00592 0.00415 2.89503 R2 2.88053 0.00109 -0.00097 -0.00031 -0.00141 2.87912 R3 2.12465 -0.00056 0.00010 -0.00546 -0.00536 2.11928 R4 2.11100 0.00063 0.00012 -0.00149 -0.00137 2.10962 R5 2.90963 0.00135 -0.00359 -0.00615 -0.00974 2.89989 R6 2.11099 0.00066 -0.00024 -0.00233 -0.00257 2.10842 R7 2.84054 0.00212 -0.00148 0.00427 0.00313 2.84366 R8 2.90659 0.00040 -0.00240 -0.00817 -0.01059 2.89600 R9 2.88586 0.00460 -0.00119 0.00587 0.00434 2.89020 R10 2.11244 0.00017 -0.00002 -0.00338 -0.00340 2.10904 R11 2.84200 0.00209 -0.00169 0.00551 0.00402 2.84603 R12 2.11055 0.00142 -0.00016 -0.00006 -0.00022 2.11032 R13 2.11945 -0.00099 -0.00039 -0.00769 -0.00808 2.11137 R14 2.11692 0.00069 -0.00003 -0.00185 -0.00188 2.11504 R15 2.92173 0.00447 -0.00221 0.00816 0.00417 2.92590 R16 2.83420 0.00732 -0.00265 0.02100 0.01877 2.85296 R17 2.12071 0.00072 0.00045 -0.00081 -0.00036 2.12035 R18 2.84711 0.00493 -0.00352 0.00786 0.00332 2.85042 R19 2.06531 0.00024 -0.00001 -0.00104 -0.00105 2.06426 R20 2.53453 0.00418 -0.00129 0.00711 0.00646 2.54099 R21 2.06573 0.00020 -0.00003 -0.00118 -0.00121 2.06452 R22 2.64446 0.00290 -0.00205 0.00293 0.00146 2.64593 R23 2.64617 0.00130 -0.00126 -0.00047 -0.00024 2.64593 R24 2.30206 0.00494 -0.00114 0.00493 0.00378 2.30584 R25 2.30063 0.00654 -0.00137 0.00700 0.00563 2.30626 A1 1.92778 -0.00026 0.00145 0.00061 0.00064 1.92842 A2 1.89336 0.00003 0.00057 0.00121 0.00203 1.89539 A3 1.91590 0.00077 -0.00315 0.00141 -0.00120 1.91470 A4 1.90976 0.00013 0.00037 0.00446 0.00508 1.91483 A5 1.94588 -0.00076 0.00091 -0.01238 -0.01092 1.93497 A6 1.86955 0.00012 -0.00018 0.00518 0.00479 1.87435 A7 1.88334 0.00017 -0.00157 -0.00376 -0.00567 1.87768 A8 1.92889 0.00076 -0.00244 0.00228 -0.00004 1.92885 A9 1.90801 -0.00079 -0.00095 -0.00769 -0.00866 1.89935 A10 1.94113 -0.00059 0.00219 -0.00447 -0.00192 1.93921 A11 1.83463 0.00054 0.00256 0.01494 0.01705 1.85169 A12 1.96401 -0.00011 0.00042 -0.00109 -0.00054 1.96347 A13 1.89948 -0.00012 -0.00133 -0.00272 -0.00439 1.89509 A14 1.94934 -0.00035 0.00151 -0.00707 -0.00557 1.94376 A15 1.84392 0.00016 0.00251 0.01335 0.01583 1.85975 A16 1.92005 0.00048 -0.00234 0.00247 0.00068 1.92074 A17 1.88441 -0.00030 -0.00111 -0.00800 -0.00967 1.87474 A18 1.96353 0.00010 0.00087 0.00201 0.00309 1.96662 A19 1.90171 0.00127 0.00062 0.01143 0.01058 1.91229 A20 1.94061 -0.00077 -0.00063 -0.00938 -0.00987 1.93074 A21 1.92524 -0.00030 0.00241 0.00255 0.00561 1.93085 A22 1.92304 -0.00010 -0.00311 -0.00505 -0.00755 1.91549 A23 1.89749 -0.00059 0.00192 -0.00337 -0.00126 1.89622 A24 1.87528 0.00047 -0.00110 0.00369 0.00238 1.87766 A25 1.91012 -0.00017 0.00296 -0.00071 0.00226 1.91239 A26 1.89283 -0.00001 0.00122 0.00866 0.00838 1.90121 A27 1.98638 -0.00056 -0.00183 -0.01975 -0.01999 1.96639 A28 1.94287 0.00014 -0.00116 0.00260 0.00215 1.94502 A29 1.91469 0.00034 -0.00131 0.00636 0.00477 1.91946 A30 1.81571 0.00028 -0.00007 0.00319 0.00248 1.81819 A31 1.92562 -0.00031 0.00119 -0.00137 -0.00105 1.92457 A32 1.93223 -0.00030 -0.00301 -0.01334 -0.01620 1.91603 A33 1.98822 0.00010 -0.00134 -0.00525 -0.00524 1.98299 A34 1.93183 0.00045 0.00051 0.00705 0.00801 1.93983 A35 1.81467 -0.00042 0.00177 0.00213 0.00255 1.81722 A36 1.86755 0.00053 0.00125 0.01250 0.01380 1.88135 A37 2.08436 0.00053 -0.00079 0.00343 0.00284 2.08720 A38 1.99156 -0.00020 0.00031 0.00059 0.00012 1.99169 A39 2.20649 -0.00034 0.00045 -0.00389 -0.00324 2.20325 A40 1.99485 0.00002 0.00048 -0.00035 -0.00052 1.99433 A41 2.08336 0.00037 -0.00074 0.00354 0.00295 2.08630 A42 2.20485 -0.00039 0.00045 -0.00310 -0.00250 2.20235 A43 1.90750 0.00226 -0.00078 0.00414 0.00381 1.91131 A44 1.93435 -0.00045 0.00171 0.00375 0.00342 1.93777 A45 2.34491 -0.00281 -0.00030 -0.01983 -0.01912 2.32579 A46 2.00378 0.00327 -0.00141 0.01614 0.01575 2.01953 A47 1.93971 -0.00154 0.00130 0.00079 -0.00266 1.93705 A48 2.33362 -0.00083 0.00057 -0.00732 -0.01156 2.32206 A49 2.00938 0.00241 -0.00176 0.01210 0.00531 2.01469 D1 -1.17453 0.00021 0.00575 0.03962 0.04600 -1.12853 D2 2.98274 0.00037 0.00560 0.04613 0.05198 3.03473 D3 0.81184 0.00054 0.00744 0.05130 0.05865 0.87049 D4 0.91852 0.00023 0.00741 0.04620 0.05389 0.97241 D5 -1.20740 0.00039 0.00726 0.05271 0.05988 -1.14752 D6 2.90489 0.00056 0.00910 0.05787 0.06654 2.97143 D7 2.95601 0.00083 0.00575 0.05389 0.06013 3.01614 D8 0.83009 0.00098 0.00560 0.06040 0.06612 0.89622 D9 -1.34081 0.00115 0.00744 0.06556 0.07279 -1.26802 D10 0.20059 -0.00067 -0.01191 -0.07170 -0.08385 0.11674 D11 2.32344 -0.00044 -0.01581 -0.07642 -0.09263 2.23080 D12 -1.88109 -0.00054 -0.01602 -0.07616 -0.09236 -1.97345 D13 -1.88255 -0.00063 -0.01372 -0.07636 -0.08996 -1.97252 D14 0.24029 -0.00040 -0.01762 -0.08108 -0.09874 0.14154 D15 2.31895 -0.00051 -0.01783 -0.08082 -0.09847 2.22048 D16 2.33575 -0.00040 -0.01429 -0.07803 -0.09240 2.24335 D17 -1.82459 -0.00017 -0.01819 -0.08274 -0.10118 -1.92577 D18 0.25407 -0.00027 -0.01839 -0.08248 -0.10091 0.15316 D19 3.06877 -0.00028 0.00941 0.05489 0.06394 3.13271 D20 0.94621 -0.00034 0.00833 0.04678 0.05464 1.00084 D21 -1.06535 -0.00036 0.00868 0.04864 0.05778 -1.00757 D22 -1.09609 0.00041 0.00672 0.05251 0.05905 -1.03704 D23 3.06453 0.00034 0.00564 0.04440 0.04975 3.11428 D24 1.05297 0.00032 0.00599 0.04626 0.05289 1.10587 D25 1.03406 0.00028 0.00994 0.05805 0.06811 1.10217 D26 -1.08851 0.00022 0.00886 0.04994 0.05881 -1.02970 D27 -3.10007 0.00019 0.00921 0.05180 0.06195 -3.03812 D28 -1.00133 0.00042 0.00335 0.00777 0.01143 -0.98989 D29 2.15649 0.00019 0.01302 0.00223 0.01558 2.17207 D30 1.01643 0.00053 0.00242 0.00756 0.00956 1.02599 D31 -2.10894 0.00030 0.01209 0.00202 0.01371 -2.09523 D32 3.13165 0.00009 0.00691 0.01117 0.01809 -3.13345 D33 0.00629 -0.00014 0.01658 0.00563 0.02223 0.02852 D34 0.91857 -0.00007 0.00779 0.04660 0.05348 0.97206 D35 -1.21491 0.00013 0.01018 0.05403 0.06372 -1.15119 D36 3.01745 -0.00003 0.01215 0.05446 0.06589 3.08334 D37 3.04179 0.00024 0.00492 0.04329 0.04784 3.08962 D38 0.90830 0.00043 0.00732 0.05072 0.05807 0.96637 D39 -1.14252 0.00027 0.00929 0.05115 0.06024 -1.08228 D40 -1.10118 0.00026 0.00840 0.05030 0.05870 -1.04249 D41 3.04852 0.00045 0.01080 0.05773 0.06893 3.11745 D42 0.99770 0.00029 0.01277 0.05816 0.07110 1.06880 D43 -1.13627 0.00062 0.00612 0.04142 0.04810 -1.08817 D44 3.00237 0.00047 0.00671 0.04256 0.04968 3.05204 D45 0.89682 -0.00006 0.00833 0.03985 0.04730 0.94411 D46 3.00596 0.00082 0.00665 0.05039 0.05741 3.06337 D47 0.86142 0.00067 0.00724 0.05153 0.05899 0.92040 D48 -1.24414 0.00014 0.00886 0.04882 0.05661 -1.18753 D49 0.85722 0.00059 0.00781 0.05154 0.05940 0.91662 D50 -1.28733 0.00044 0.00839 0.05268 0.06098 -1.22635 D51 2.89031 -0.00009 0.01001 0.04997 0.05859 2.94890 D52 -2.10244 0.00002 0.01276 0.00317 0.01556 -2.08689 D53 0.99958 -0.00012 0.00282 0.00644 0.00891 1.00849 D54 2.15071 0.00022 0.01355 0.00341 0.01738 2.16809 D55 -1.03045 0.00008 0.00361 0.00667 0.01073 -1.01972 D56 0.02868 -0.00024 0.01671 0.00451 0.02118 0.04986 D57 3.13071 -0.00038 0.00677 0.00778 0.01454 -3.13794 D58 0.16362 -0.00062 -0.01228 -0.07309 -0.08555 0.07807 D59 2.30840 -0.00091 -0.01493 -0.08614 -0.10137 2.20703 D60 -1.97490 -0.00032 -0.01235 -0.06738 -0.08028 -2.05517 D61 -1.93873 -0.00049 -0.01602 -0.07943 -0.09521 -2.03394 D62 0.20605 -0.00078 -0.01867 -0.09248 -0.11103 0.09502 D63 2.20594 -0.00019 -0.01609 -0.07372 -0.08994 2.11600 D64 2.28371 -0.00113 -0.01385 -0.09006 -0.10336 2.18035 D65 -1.85470 -0.00142 -0.01650 -0.10311 -0.11918 -1.97388 D66 0.14519 -0.00083 -0.01391 -0.08435 -0.09809 0.04710 D67 1.93814 0.00106 0.00644 0.10844 0.11371 2.05185 D68 -1.16739 -0.00076 0.01906 -0.09873 -0.08005 -1.24743 D69 -2.19848 0.00070 0.00801 0.09825 0.10608 -2.09240 D70 0.97918 -0.00112 0.02063 -0.10892 -0.08768 0.89150 D71 -0.11841 0.00119 0.00596 0.10614 0.11232 -0.00609 D72 3.05925 -0.00063 0.01858 -0.10104 -0.08144 2.97781 D73 -2.23030 0.00087 0.01613 0.04288 0.06029 -2.17001 D74 0.93167 0.00066 0.01646 0.03831 0.05577 0.98744 D75 -0.13360 0.00027 0.01803 0.03974 0.05783 -0.07577 D76 3.02837 0.00006 0.01835 0.03517 0.05331 3.08167 D77 1.91151 0.00081 0.01995 0.05420 0.07435 1.98586 D78 -1.20970 0.00060 0.02027 0.04962 0.06982 -1.13988 D79 0.05298 0.00009 -0.00642 -0.02707 -0.03346 0.01952 D80 -3.10617 0.00035 -0.01684 -0.02101 -0.03787 3.13914 D81 -3.13144 -0.00004 -0.01716 -0.02333 -0.04046 3.11128 D82 -0.00740 0.00022 -0.02757 -0.01726 -0.04487 -0.05227 D83 0.06400 0.00048 -0.01518 0.02575 0.01114 0.07514 D84 -3.09364 0.00058 -0.01543 0.02892 0.01438 -3.07926 D85 0.03808 -0.00110 0.00553 -0.08506 -0.08005 -0.04197 D86 -3.13231 0.00030 -0.00461 0.07996 0.07617 -3.05614 Item Value Threshold Converged? Maximum Force 0.007317 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.282133 0.001800 NO RMS Displacement 0.061660 0.001200 NO Predicted change in Energy=-2.138264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.359603 0.358151 -0.079245 2 6 0 -2.887545 -0.036633 0.076213 3 6 0 -3.135953 2.529889 0.061884 4 6 0 -4.518505 1.870723 0.010904 5 1 0 -4.722878 -0.001533 -1.077427 6 1 0 -4.971001 -0.153175 0.702426 7 1 0 -5.089654 2.259218 -0.866569 8 1 0 -5.083024 2.152980 0.932848 9 6 0 -2.123300 0.542352 -1.121940 10 1 0 -1.038467 0.280536 -1.036688 11 6 0 -2.334251 2.075790 -1.158859 12 1 0 -1.352843 2.618670 -1.192016 13 1 0 -3.216333 3.642975 0.074428 14 1 0 -2.783032 -1.146547 0.121170 15 6 0 -2.444945 1.983784 1.283551 16 1 0 -2.131350 2.666692 2.076356 17 6 0 -2.328443 0.644265 1.296136 18 1 0 -1.861597 0.044771 2.081128 19 8 0 -3.157741 1.132423 -3.204123 20 6 0 -3.039879 2.318672 -2.469698 21 8 0 -3.498312 3.317390 -3.000063 22 6 0 -2.667230 0.062359 -2.445952 23 8 0 -2.632200 -1.014082 -3.019953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531984 0.000000 3 C 2.496734 2.578555 0.000000 4 C 1.523565 2.510438 1.532497 0.000000 5 H 1.121477 2.168078 3.197571 2.175219 0.000000 6 H 1.116365 2.178649 3.313085 2.186120 1.803452 7 H 2.183325 3.317989 2.179962 1.116735 2.299996 8 H 2.183822 3.216885 2.166039 1.117287 2.968642 9 C 2.474307 1.534557 2.525314 2.963935 2.656238 10 H 3.457263 2.181338 3.265869 3.966965 3.695417 11 C 2.866689 2.508759 1.529427 2.486235 3.166614 12 H 3.922858 3.318787 2.181657 3.468120 4.270331 13 H 3.481487 3.694268 1.116055 2.200128 4.108392 14 H 2.188574 1.115730 3.693812 3.482519 2.551606 15 C 2.857588 2.394920 1.506052 2.435582 3.834668 16 H 3.865370 3.446790 2.255224 3.255482 4.876657 17 C 2.469645 1.504802 2.393957 2.819999 3.432809 18 H 3.317447 2.253637 3.446323 3.831330 4.262106 19 O 3.436399 3.492894 3.552491 3.568357 2.873734 20 C 3.361485 3.471647 2.542195 2.922393 3.186574 21 O 4.246186 4.591947 3.182292 3.492787 4.026331 22 C 2.924538 2.533704 3.549316 3.568409 2.470350 23 O 3.676236 3.256817 4.723475 4.589808 3.028134 6 7 8 9 10 6 H 0.000000 7 H 2.880184 0.000000 8 H 2.320343 1.802562 0.000000 9 C 3.452749 3.436873 3.946675 0.000000 10 H 4.321741 4.511789 4.872736 1.119231 0.000000 11 C 3.922388 2.776927 3.454989 1.548320 2.217413 12 H 4.935900 3.768139 4.318120 2.215764 2.364283 13 H 4.228948 2.511890 2.538012 3.498554 4.157364 14 H 2.472216 4.230291 4.103128 2.198397 2.533912 15 C 3.359354 3.419556 2.666660 2.822688 3.203552 16 H 4.231188 4.192660 3.206850 3.839528 4.071753 17 C 2.823387 3.861302 3.161632 2.428901 2.690428 18 H 3.407110 4.900311 4.017547 3.252033 3.233250 19 O 4.494642 3.235137 4.675765 2.398696 3.148780 20 C 4.461125 2.602909 3.972306 2.410785 3.195805 21 O 5.284133 2.864245 4.397153 3.621994 4.373575 22 C 3.907186 3.631636 4.650058 1.509722 2.164831 23 O 4.479650 4.625001 5.626851 2.506775 2.854709 11 12 13 14 15 11 C 0.000000 12 H 1.122042 0.000000 13 H 2.180627 2.475010 0.000000 14 H 3.496189 4.236361 4.809309 0.000000 15 C 2.446648 2.779245 2.193156 3.356248 0.000000 16 H 3.294988 3.360154 2.477505 4.334539 1.092357 17 C 2.841883 3.322796 3.357556 2.189567 1.344635 18 H 3.853046 4.194909 4.336961 2.471784 2.176280 19 O 2.398163 3.084665 4.129794 4.048665 4.622999 20 C 1.508378 2.137419 2.873586 4.334318 3.814837 21 O 2.507317 2.891414 3.104515 5.493674 4.608409 22 C 2.412755 3.136031 4.413008 2.839891 4.201247 23 O 3.619358 4.263214 5.621795 3.147531 5.248087 16 17 18 19 20 16 H 0.000000 17 C 2.176648 0.000000 18 H 2.635765 1.092497 0.000000 19 O 5.593828 4.601997 5.549492 0.000000 20 C 4.648995 4.182259 5.221973 1.400163 0.000000 21 O 5.297360 5.193411 6.261579 2.220744 1.220198 22 C 5.246044 3.802185 4.598240 1.400165 2.287002 23 O 6.306450 4.633682 5.266501 2.217565 3.402386 21 22 23 21 O 0.000000 22 C 3.404843 0.000000 23 O 4.417260 1.220422 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930422 -0.648922 1.463756 2 6 0 1.039823 -1.331726 0.096721 3 6 0 1.208650 1.228626 -0.158306 4 6 0 1.128415 0.855419 1.325886 5 1 0 -0.086033 -0.859327 1.888327 6 1 0 1.681688 -1.086310 2.164157 7 1 0 0.287399 1.408770 1.809200 8 1 0 2.074710 1.175417 1.826343 9 6 0 -0.123985 -0.828126 -0.767457 10 1 0 -0.070556 -1.300740 -1.780600 11 6 0 -0.050638 0.715772 -0.858535 12 1 0 -0.057592 1.058984 -1.926775 13 1 0 1.300246 2.332396 -0.295710 14 1 0 1.005510 -2.441167 0.209932 15 6 0 2.380465 0.473313 -0.727995 16 1 0 3.215348 1.024228 -1.166979 17 6 0 2.297605 -0.860800 -0.581987 18 1 0 3.032842 -1.593788 -0.922142 19 8 0 -2.146856 0.098075 0.129141 20 6 0 -1.332497 1.183587 -0.215737 21 8 0 -1.785843 2.287425 0.039021 22 6 0 -1.471679 -1.098012 -0.142842 23 8 0 -2.120182 -2.117156 0.030991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3018922 0.9033630 0.6740208 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 475.6953606919 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999581 -0.022984 0.000434 -0.017602 Ang= -3.32 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) = -0.158399699631 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9967 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 -0.002784341 -0.000624724 0.000206492 2 6 0.001111798 0.000657973 0.002486686 3 6 0.000247682 -0.000070154 0.002704490 4 6 -0.000546195 -0.000072866 0.000945648 5 1 -0.001284281 -0.000861796 -0.000098457 6 1 -0.000458115 0.000070788 0.001696897 7 1 -0.000980104 0.000607623 -0.002092303 8 1 -0.001393373 -0.000097746 0.001221753 9 6 -0.003347779 -0.000775684 0.001886750 10 1 0.000639678 -0.000635519 -0.001751791 11 6 0.005116733 0.001126302 -0.002210683 12 1 0.000699109 -0.000329799 0.000989824 13 1 -0.000696198 0.001429175 0.000554590 14 1 0.001085301 -0.001523707 -0.000355034 15 6 -0.001388631 -0.001030299 -0.000177522 16 1 0.001183235 0.000255628 -0.000126799 17 6 0.000125625 0.000895222 -0.001056851 18 1 -0.000699573 -0.000169955 0.000871279 19 8 -0.002996224 0.000052031 0.002930524 20 6 -0.002598175 -0.000418218 -0.002634030 21 8 0.000826783 -0.000491531 -0.000323983 22 6 0.012946630 0.002629366 -0.008318618 23 8 -0.004809586 -0.000622109 0.002651136 ------------------------------------------------------------------- Cartesian Forces: Max 0.012946630 RMS 0.002447540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004737381 RMS 0.001057886 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.89D-04 DEPred=-2.14D-03 R= 4.63D-01 Trust test= 4.63D-01 RLast= 6.33D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 127 IAlg= 4 N= 63 NDim= 63 NE2= 4234002 trying DSYEV. Eigenvalues --- 0.00238 0.00563 0.00601 0.00721 0.00855 Eigenvalues --- 0.01225 0.01687 0.01945 0.02120 0.02953 Eigenvalues --- 0.03338 0.03684 0.04323 0.04576 0.04782 Eigenvalues --- 0.04972 0.05031 0.05149 0.05263 0.05610 Eigenvalues --- 0.05686 0.06443 0.07678 0.07755 0.07894 Eigenvalues --- 0.08104 0.08666 0.08847 0.09354 0.10663 Eigenvalues --- 0.12254 0.15585 0.15845 0.15995 0.19060 Eigenvalues --- 0.20802 0.22842 0.24188 0.24802 0.25021 Eigenvalues --- 0.25968 0.26476 0.26645 0.28006 0.28868 Eigenvalues --- 0.29691 0.30602 0.34234 0.36437 0.37072 Eigenvalues --- 0.37144 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37303 0.39681 0.45708 Eigenvalues --- 0.47120 0.80338 0.98229 RFO step: Lambda=-2.52808324D-03 EMin= 2.37802049D-03 Quartic linear search produced a step of -0.27015. Iteration 1 RMS(Cart)= 0.04068823 RMS(Int)= 0.00205530 Iteration 2 RMS(Cart)= 0.00182427 RMS(Int)= 0.00067104 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00067103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89503 0.00402 -0.00112 0.01622 0.01511 2.91014 R2 2.87912 0.00129 0.00038 0.00266 0.00315 2.88227 R3 2.11928 0.00078 0.00145 -0.00359 -0.00214 2.11714 R4 2.10962 0.00141 0.00037 0.00180 0.00217 2.11180 R5 2.89989 0.00447 0.00263 0.00678 0.00945 2.90934 R6 2.10842 0.00160 0.00069 0.00161 0.00230 2.11073 R7 2.84366 -0.00030 -0.00084 0.00516 0.00435 2.84802 R8 2.89600 0.00317 0.00286 0.00091 0.00383 2.89983 R9 2.89020 0.00474 -0.00117 0.01702 0.01580 2.90600 R10 2.10904 0.00148 0.00092 -0.00003 0.00089 2.10992 R11 2.84603 -0.00047 -0.00109 0.00680 0.00560 2.85162 R12 2.11032 0.00236 0.00006 0.00536 0.00542 2.11574 R13 2.11137 0.00169 0.00218 -0.00417 -0.00199 2.10938 R14 2.11504 0.00064 0.00051 0.00044 0.00095 2.11599 R15 2.92590 0.00119 -0.00113 0.01366 0.01281 2.93871 R16 2.85296 0.00104 -0.00507 0.02703 0.02298 2.87594 R17 2.12035 0.00042 0.00010 0.00076 0.00086 2.12121 R18 2.85042 0.00253 -0.00090 0.01907 0.01729 2.86771 R19 2.06426 0.00041 0.00028 0.00024 0.00052 2.06477 R20 2.54099 -0.00082 -0.00175 0.00860 0.00675 2.54775 R21 2.06452 0.00042 0.00033 0.00011 0.00044 2.06496 R22 2.64593 -0.00125 -0.00040 0.00408 0.00289 2.64882 R23 2.64593 -0.00063 0.00007 -0.00121 -0.00081 2.64512 R24 2.30584 -0.00057 -0.00102 0.00583 0.00481 2.31065 R25 2.30626 -0.00084 -0.00152 0.00831 0.00678 2.31305 A1 1.92842 -0.00063 -0.00017 -0.00460 -0.00510 1.92332 A2 1.89539 0.00033 -0.00055 0.00649 0.00601 1.90140 A3 1.91470 0.00040 0.00033 0.00339 0.00374 1.91844 A4 1.91483 0.00016 -0.00137 0.00676 0.00562 1.92046 A5 1.93497 -0.00005 0.00295 -0.01637 -0.01346 1.92150 A6 1.87435 -0.00019 -0.00129 0.00510 0.00374 1.87809 A7 1.87768 0.00200 0.00153 0.00981 0.01130 1.88898 A8 1.92885 -0.00021 0.00001 0.00779 0.00797 1.93681 A9 1.89935 -0.00092 0.00234 -0.01411 -0.01194 1.88741 A10 1.93921 -0.00069 0.00052 -0.00955 -0.00921 1.93001 A11 1.85169 -0.00048 -0.00461 0.00925 0.00493 1.85662 A12 1.96347 0.00036 0.00015 -0.00282 -0.00273 1.96074 A13 1.89509 0.00180 0.00119 0.00130 0.00243 1.89752 A14 1.94376 -0.00053 0.00151 -0.01218 -0.01054 1.93323 A15 1.85975 -0.00060 -0.00428 0.01152 0.00716 1.86691 A16 1.92074 -0.00011 -0.00018 0.00669 0.00642 1.92716 A17 1.87474 -0.00081 0.00261 -0.00899 -0.00623 1.86851 A18 1.96662 0.00030 -0.00083 0.00179 0.00095 1.96757 A19 1.91229 -0.00015 -0.00286 0.01131 0.00825 1.92054 A20 1.93074 -0.00009 0.00267 -0.00866 -0.00585 1.92489 A21 1.93085 -0.00032 -0.00152 -0.00356 -0.00511 1.92574 A22 1.91549 0.00037 0.00204 -0.00120 0.00092 1.91641 A23 1.89622 0.00017 0.00034 -0.00306 -0.00262 1.89360 A24 1.87766 0.00002 -0.00064 0.00505 0.00436 1.88202 A25 1.91239 0.00009 -0.00061 -0.00290 -0.00328 1.90910 A26 1.90121 -0.00070 -0.00226 0.00682 0.00439 1.90560 A27 1.96639 0.00185 0.00540 -0.00278 0.00204 1.96842 A28 1.94502 0.00049 -0.00058 0.00626 0.00539 1.95041 A29 1.91946 -0.00130 -0.00129 -0.00614 -0.00770 1.91176 A30 1.81819 -0.00043 -0.00067 -0.00078 -0.00037 1.81782 A31 1.92457 -0.00028 0.00028 -0.00754 -0.00709 1.91748 A32 1.91603 -0.00017 0.00438 -0.00961 -0.00514 1.91089 A33 1.98299 0.00022 0.00141 -0.01041 -0.00931 1.97368 A34 1.93983 0.00013 -0.00216 0.00710 0.00483 1.94467 A35 1.81722 -0.00044 -0.00069 -0.00184 -0.00256 1.81465 A36 1.88135 0.00056 -0.00373 0.02373 0.02002 1.90137 A37 2.08720 -0.00008 -0.00077 0.00448 0.00364 2.09084 A38 1.99169 0.00046 -0.00003 0.00061 0.00051 1.99220 A39 2.20325 -0.00037 0.00088 -0.00422 -0.00342 2.19983 A40 1.99433 0.00058 0.00014 -0.00076 -0.00055 1.99378 A41 2.08630 -0.00011 -0.00080 0.00473 0.00380 2.09010 A42 2.20235 -0.00047 0.00068 -0.00359 -0.00305 2.19930 A43 1.91131 0.00084 -0.00103 0.00764 0.00761 1.91891 A44 1.93777 -0.00022 -0.00093 0.00286 0.00112 1.93889 A45 2.32579 0.00045 0.00516 -0.01882 -0.01375 2.31204 A46 2.01953 -0.00023 -0.00426 0.01659 0.01223 2.03176 A47 1.93705 0.00027 0.00072 -0.00198 -0.00308 1.93397 A48 2.32206 0.00025 0.00312 0.00067 -0.00151 2.32055 A49 2.01469 0.00002 -0.00143 0.01983 0.01302 2.02770 D1 -1.12853 0.00042 -0.01243 0.05298 0.04030 -1.08823 D2 3.03473 0.00013 -0.01404 0.05380 0.03951 3.07424 D3 0.87049 0.00044 -0.01584 0.06179 0.04583 0.91632 D4 0.97241 0.00045 -0.01456 0.06258 0.04789 1.02029 D5 -1.14752 0.00015 -0.01618 0.06340 0.04710 -1.10042 D6 2.97143 0.00046 -0.01798 0.07138 0.05341 3.02484 D7 3.01614 0.00063 -0.01625 0.07433 0.05803 3.07417 D8 0.89622 0.00034 -0.01786 0.07515 0.05724 0.95346 D9 -1.26802 0.00065 -0.01966 0.08314 0.06356 -1.20446 D10 0.11674 -0.00051 0.02265 -0.08110 -0.05849 0.05826 D11 2.23080 -0.00021 0.02502 -0.08076 -0.05573 2.17507 D12 -1.97345 -0.00044 0.02495 -0.08229 -0.05727 -2.03072 D13 -1.97252 -0.00064 0.02430 -0.09054 -0.06630 -2.03881 D14 0.14154 -0.00033 0.02667 -0.09020 -0.06354 0.07801 D15 2.22048 -0.00056 0.02660 -0.09173 -0.06508 2.15540 D16 2.24335 -0.00047 0.02496 -0.09102 -0.06614 2.17722 D17 -1.92577 -0.00016 0.02733 -0.09068 -0.06338 -1.98915 D18 0.15316 -0.00039 0.02726 -0.09221 -0.06492 0.08824 D19 3.13271 0.00008 -0.01727 0.04378 0.02640 -3.12407 D20 1.00084 -0.00014 -0.01476 0.03355 0.01902 1.01986 D21 -1.00757 -0.00024 -0.01561 0.03185 0.01555 -0.99202 D22 -1.03704 0.00070 -0.01595 0.05390 0.03787 -0.99917 D23 3.11428 0.00048 -0.01344 0.04366 0.03049 -3.13842 D24 1.10587 0.00038 -0.01429 0.04197 0.02702 1.13289 D25 1.10217 0.00043 -0.01840 0.05076 0.03227 1.13444 D26 -1.02970 0.00021 -0.01589 0.04053 0.02489 -1.00481 D27 -3.03812 0.00011 -0.01674 0.03884 0.02142 -3.01669 D28 -0.98989 -0.00083 -0.00309 -0.00264 -0.00568 -0.99558 D29 2.17207 -0.00106 -0.00421 -0.02134 -0.02556 2.14652 D30 1.02599 0.00080 -0.00258 0.00671 0.00417 1.03015 D31 -2.09523 0.00057 -0.00370 -0.01199 -0.01570 -2.11094 D32 -3.13345 -0.00015 -0.00489 -0.00061 -0.00555 -3.13900 D33 0.02852 -0.00039 -0.00601 -0.01931 -0.02542 0.00310 D34 0.97206 -0.00023 -0.01445 0.05201 0.03780 1.00986 D35 -1.15119 -0.00026 -0.01721 0.05626 0.03917 -1.11202 D36 3.08334 -0.00060 -0.01780 0.05263 0.03492 3.11827 D37 3.08962 0.00048 -0.01292 0.05351 0.04074 3.13036 D38 0.96637 0.00045 -0.01569 0.05777 0.04211 1.00848 D39 -1.08228 0.00011 -0.01627 0.05413 0.03786 -1.04442 D40 -1.04249 0.00014 -0.01586 0.05591 0.04017 -1.00232 D41 3.11745 0.00011 -0.01862 0.06016 0.04153 -3.12421 D42 1.06880 -0.00023 -0.01921 0.05653 0.03728 1.10608 D43 -1.08817 0.00057 -0.01299 0.03611 0.02325 -1.06492 D44 3.05204 0.00070 -0.01342 0.03865 0.02528 3.07733 D45 0.94411 -0.00004 -0.01278 0.02216 0.00962 0.95373 D46 3.06337 0.00014 -0.01551 0.04612 0.03068 3.09406 D47 0.92040 0.00027 -0.01593 0.04866 0.03272 0.95312 D48 -1.18753 -0.00047 -0.01529 0.03218 0.01706 -1.17048 D49 0.91662 0.00035 -0.01605 0.04558 0.02960 0.94622 D50 -1.22635 0.00049 -0.01647 0.04812 0.03164 -1.19472 D51 2.94890 -0.00026 -0.01583 0.03164 0.01597 2.96487 D52 -2.08689 0.00041 -0.00420 -0.01638 -0.02067 -2.10755 D53 1.00849 0.00066 -0.00241 0.00271 0.00027 1.00876 D54 2.16809 -0.00098 -0.00469 -0.01924 -0.02397 2.14412 D55 -1.01972 -0.00072 -0.00290 -0.00015 -0.00303 -1.02275 D56 0.04986 -0.00047 -0.00572 -0.02260 -0.02834 0.02152 D57 -3.13794 -0.00022 -0.00393 -0.00351 -0.00740 3.13784 D58 0.07807 -0.00041 0.02311 -0.06171 -0.03869 0.03938 D59 2.20703 -0.00073 0.02738 -0.07426 -0.04681 2.16023 D60 -2.05517 -0.00026 0.02169 -0.04422 -0.02247 -2.07764 D61 -2.03394 -0.00038 0.02572 -0.06660 -0.04098 -2.07492 D62 0.09502 -0.00070 0.02999 -0.07915 -0.04910 0.04593 D63 2.11600 -0.00022 0.02430 -0.04912 -0.02476 2.09124 D64 2.18035 0.00116 0.02792 -0.06200 -0.03433 2.14602 D65 -1.97388 0.00084 0.03220 -0.07455 -0.04245 -2.01632 D66 0.04710 0.00132 0.02650 -0.04451 -0.01811 0.02899 D67 2.05185 -0.00217 -0.03072 0.01394 -0.01651 2.03534 D68 -1.24743 0.00236 0.02162 0.17007 0.19143 -1.05600 D69 -2.09240 -0.00170 -0.02866 0.00379 -0.02489 -2.11728 D70 0.89150 0.00283 0.02369 0.15992 0.18305 1.07456 D71 -0.00609 -0.00200 -0.03034 0.00766 -0.02258 -0.02867 D72 2.97781 0.00252 0.02200 0.16379 0.18536 -3.12001 D73 -2.17001 0.00018 -0.01629 0.08548 0.06913 -2.10087 D74 0.98744 0.00042 -0.01507 0.03249 0.01738 1.00481 D75 -0.07577 -0.00032 -0.01562 0.06944 0.05395 -0.02182 D76 3.08167 -0.00008 -0.01440 0.01645 0.00219 3.08386 D77 1.98586 -0.00014 -0.02009 0.08749 0.06751 2.05337 D78 -1.13988 0.00010 -0.01886 0.03451 0.01575 -1.12413 D79 0.01952 0.00005 0.00904 -0.02109 -0.01204 0.00747 D80 3.13914 0.00031 0.01023 -0.00082 0.00938 -3.13466 D81 3.11128 0.00034 0.01093 -0.00023 0.01066 3.12194 D82 -0.05227 0.00060 0.01212 0.02005 0.03208 -0.02019 D83 0.07514 -0.00090 -0.00301 -0.06718 -0.07073 0.00442 D84 -3.07926 -0.00109 -0.00389 -0.02468 -0.02834 -3.10760 D85 -0.04197 0.00183 0.02163 0.03607 0.05795 0.01598 D86 -3.05614 -0.00185 -0.02058 -0.08860 -0.11045 3.11660 Item Value Threshold Converged? Maximum Force 0.004737 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.302901 0.001800 NO RMS Displacement 0.040804 0.001200 NO Predicted change in Energy=-1.865288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353966 0.334749 -0.063976 2 6 0 -2.866712 -0.041013 0.071724 3 6 0 -3.145740 2.527967 0.058692 4 6 0 -4.520161 1.850318 -0.022018 5 1 0 -4.743596 -0.067365 -1.034371 6 1 0 -4.942979 -0.139012 0.759100 7 1 0 -5.065726 2.206391 -0.932556 8 1 0 -5.116101 2.150601 0.872781 9 6 0 -2.109144 0.548927 -1.131729 10 1 0 -1.026659 0.271175 -1.061883 11 6 0 -2.308059 2.091080 -1.154658 12 1 0 -1.324279 2.631522 -1.144620 13 1 0 -3.252793 3.639173 0.078350 14 1 0 -2.736596 -1.149607 0.112499 15 6 0 -2.459323 1.986400 1.288596 16 1 0 -2.148308 2.670006 2.082193 17 6 0 -2.319142 0.645522 1.296551 18 1 0 -1.858357 0.052436 2.090268 19 8 0 -3.180099 1.161053 -3.197463 20 6 0 -2.999691 2.351643 -2.480039 21 8 0 -3.438860 3.369462 -2.996055 22 6 0 -2.669306 0.081557 -2.467362 23 8 0 -2.792489 -1.023313 -2.979509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539980 0.000000 3 C 2.507002 2.584122 0.000000 4 C 1.525231 2.513924 1.534522 0.000000 5 H 1.120345 2.178723 3.237851 2.179974 0.000000 6 H 1.117516 2.189286 3.291415 2.178613 1.805942 7 H 2.182676 3.300767 2.184566 1.119602 2.298717 8 H 2.180752 3.241083 2.165057 1.116234 2.948789 9 C 2.495034 1.539557 2.531449 2.956025 2.707329 10 H 3.474311 2.183649 3.292310 3.972351 3.732424 11 C 2.908612 2.522286 1.537790 2.496846 3.256562 12 H 3.952462 3.316781 2.185498 3.476231 4.357508 13 H 3.485980 3.700388 1.116524 2.194607 4.147175 14 H 2.202350 1.116948 3.700655 3.492671 2.552374 15 C 2.854308 2.399406 1.509015 2.446075 3.851237 16 H 3.863210 3.450756 2.260443 3.274947 4.893025 17 C 2.467413 1.507105 2.399824 2.834545 3.437933 18 H 3.308857 2.258325 3.451508 3.844389 4.254682 19 O 3.446662 3.497250 3.531597 3.514869 2.938112 20 C 3.426263 3.500569 2.549035 2.933433 3.314025 21 O 4.317868 4.622765 3.182061 3.510258 4.166811 22 C 2.945921 2.549696 3.548642 3.540324 2.525534 23 O 3.575315 3.206313 4.686901 4.470947 2.916200 6 7 8 9 10 6 H 0.000000 7 H 2.894423 0.000000 8 H 2.298960 1.806901 0.000000 9 C 3.475502 3.395325 3.952874 0.000000 10 H 4.338410 4.480608 4.898848 1.119732 0.000000 11 C 3.946972 2.768998 3.463980 1.555098 2.227700 12 H 4.939129 3.771489 4.321933 2.225619 2.380475 13 H 4.194619 2.522205 2.513740 3.510249 4.195142 14 H 2.511478 4.216600 4.139015 2.197002 2.514295 15 C 3.311539 3.431508 2.694130 2.836711 3.243343 16 H 4.177480 4.220779 3.246576 3.850949 4.110682 17 C 2.790854 3.866388 3.204345 2.439257 2.715301 18 H 3.365048 4.905527 4.061707 3.269657 3.267357 19 O 4.522423 3.126999 4.614563 2.406013 3.160678 20 C 4.524572 2.585402 3.970015 2.420909 3.198808 21 O 5.354713 2.873578 4.389379 3.633081 4.377113 22 C 3.953265 3.551532 4.628640 1.521884 2.170165 23 O 4.402704 4.448440 5.505728 2.520553 2.910523 11 12 13 14 15 11 C 0.000000 12 H 1.122497 0.000000 13 H 2.193039 2.496033 0.000000 14 H 3.505907 4.227520 4.816642 0.000000 15 C 2.450169 2.761348 2.196804 3.360748 0.000000 16 H 3.292094 3.330590 2.484866 4.337652 1.092632 17 C 2.845731 3.300495 3.364174 2.190602 1.348209 18 H 3.858477 4.171501 4.342459 2.475435 2.178085 19 O 2.407999 3.133769 4.108201 4.060997 4.617947 20 C 1.517525 2.160713 2.875265 4.364542 3.824658 21 O 2.510720 2.905825 3.091816 5.529762 4.607666 22 C 2.427319 3.171918 4.413359 2.859367 4.216603 23 O 3.642005 4.345144 5.594744 3.095091 5.233172 16 17 18 19 20 16 H 0.000000 17 C 2.178291 0.000000 18 H 2.633593 1.092730 0.000000 19 O 5.587155 4.604691 5.562025 0.000000 20 C 4.651900 4.199599 5.241822 1.401695 0.000000 21 O 5.286149 5.205774 6.274658 2.232620 1.222742 22 C 5.260225 3.822005 4.629306 1.399738 2.294036 23 O 6.298921 4.614516 5.266163 2.229170 3.418001 21 22 23 21 O 0.000000 22 C 3.417901 0.000000 23 O 4.440106 1.224012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951594 -0.718618 1.435917 2 6 0 1.075264 -1.316002 0.021924 3 6 0 1.165829 1.264404 -0.082895 4 6 0 1.054625 0.801952 1.376052 5 1 0 -0.035181 -1.019538 1.872830 6 1 0 1.753457 -1.132101 2.095378 7 1 0 0.158063 1.270975 1.855324 8 1 0 1.959533 1.151498 1.928263 9 6 0 -0.101571 -0.797597 -0.824570 10 1 0 -0.040630 -1.235454 -1.853339 11 6 0 -0.062369 0.756678 -0.856550 12 1 0 -0.028218 1.144328 -1.909432 13 1 0 1.230306 2.377522 -0.141515 14 1 0 1.071328 -2.432366 0.057847 15 6 0 2.374283 0.578483 -0.671348 16 1 0 3.195651 1.176252 -1.073680 17 6 0 2.328154 -0.767595 -0.611231 18 1 0 3.098187 -1.453591 -0.972504 19 8 0 -2.143163 0.048357 0.126831 20 6 0 -1.377633 1.169503 -0.222089 21 8 0 -1.852917 2.260934 0.057160 22 6 0 -1.456312 -1.123164 -0.212348 23 8 0 -2.013130 -2.176265 0.068967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2883273 0.9059398 0.6743601 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 475.0706545716 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.016118 0.002507 -0.014330 Ang= -2.49 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) = -0.159051912946 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9966 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 0.003337408 0.000232438 0.000487223 2 6 -0.001418953 0.003419673 0.000352981 3 6 0.001949316 -0.003663826 0.000690085 4 6 0.001550759 -0.000866943 -0.000647890 5 1 -0.000294128 -0.000779408 -0.000226675 6 1 0.000858669 -0.000867499 0.000811014 7 1 0.000145047 0.000554958 -0.000451405 8 1 -0.001873105 0.000441523 0.001368928 9 6 -0.003225447 0.001376931 -0.004487195 10 1 -0.000121330 0.000636372 -0.001018454 11 6 0.000630821 -0.003136190 -0.003245498 12 1 -0.000982009 -0.001190540 -0.000238938 13 1 0.000410740 0.000835070 0.000052785 14 1 -0.000186880 -0.000417721 -0.000447447 15 6 -0.001090467 -0.005216762 -0.003542954 16 1 0.000294445 0.000185958 -0.000337267 17 6 -0.002179872 0.005559251 -0.003254508 18 1 -0.000397054 -0.000145033 0.000113950 19 8 0.003523953 0.002096791 0.000459123 20 6 -0.003728113 0.000252074 0.004215917 21 8 0.003866968 -0.007574330 0.000502381 22 6 -0.003766643 -0.002324908 0.006131748 23 8 0.002695874 0.010592120 0.002712096 ------------------------------------------------------------------- Cartesian Forces: Max 0.010592120 RMS 0.002710404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010967203 RMS 0.001877612 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.52D-04 DEPred=-1.87D-03 R= 3.50D-01 Trust test= 3.50D-01 RLast= 4.96D-01 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00558 0.00622 0.00724 0.00850 Eigenvalues --- 0.01202 0.01895 0.02097 0.02406 0.03073 Eigenvalues --- 0.03336 0.03757 0.04335 0.04578 0.04759 Eigenvalues --- 0.04967 0.05074 0.05106 0.05220 0.05539 Eigenvalues --- 0.05695 0.06430 0.07610 0.07800 0.07943 Eigenvalues --- 0.08052 0.08692 0.08770 0.09355 0.10628 Eigenvalues --- 0.12230 0.15701 0.15903 0.16006 0.19050 Eigenvalues --- 0.20945 0.22746 0.24381 0.24965 0.25280 Eigenvalues --- 0.25993 0.26389 0.26770 0.28341 0.28943 Eigenvalues --- 0.30396 0.30952 0.34057 0.36480 0.36868 Eigenvalues --- 0.37148 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37315 0.38160 0.45402 Eigenvalues --- 0.51952 0.80360 1.03383 RFO step: Lambda=-1.11783615D-03 EMin= 2.93040204D-03 Quartic linear search produced a step of -0.36008. Iteration 1 RMS(Cart)= 0.01741808 RMS(Int)= 0.00074003 Iteration 2 RMS(Cart)= 0.00050028 RMS(Int)= 0.00048696 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00048696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91014 -0.00421 -0.00544 -0.00173 -0.00713 2.90301 R2 2.88227 -0.00062 -0.00113 0.00003 -0.00108 2.88119 R3 2.11714 0.00058 0.00077 0.00178 0.00255 2.11970 R4 2.11180 0.00051 -0.00078 0.00349 0.00271 2.11451 R5 2.90934 -0.00248 -0.00340 0.00122 -0.00224 2.90710 R6 2.11073 0.00038 -0.00083 0.00372 0.00290 2.11362 R7 2.84802 -0.00350 -0.00157 -0.00773 -0.00938 2.83864 R8 2.89983 -0.00032 -0.00138 0.00402 0.00263 2.90246 R9 2.90600 -0.00250 -0.00569 0.00069 -0.00494 2.90107 R10 2.10992 0.00079 -0.00032 0.00377 0.00345 2.11337 R11 2.85162 -0.00422 -0.00202 -0.00953 -0.01149 2.84013 R12 2.11574 0.00047 -0.00195 0.00545 0.00350 2.11925 R13 2.10938 0.00222 0.00072 0.00542 0.00614 2.11551 R14 2.11599 -0.00034 -0.00034 0.00143 0.00109 2.11708 R15 2.93871 -0.00636 -0.00461 -0.00691 -0.01152 2.92719 R16 2.87594 -0.00910 -0.00828 -0.01005 -0.01915 2.85679 R17 2.12121 -0.00144 -0.00031 -0.00087 -0.00118 2.12003 R18 2.86771 -0.00557 -0.00622 -0.00447 -0.00987 2.85784 R19 2.06477 -0.00004 -0.00019 0.00134 0.00116 2.06593 R20 2.54775 -0.00607 -0.00243 -0.00675 -0.00922 2.53853 R21 2.06496 -0.00001 -0.00016 0.00143 0.00127 2.06623 R22 2.64882 -0.00610 -0.00104 -0.01056 -0.01112 2.63770 R23 2.64512 -0.00408 0.00029 -0.00866 -0.00886 2.63627 R24 2.31065 -0.00791 -0.00173 -0.00378 -0.00551 2.30514 R25 2.31305 -0.01097 -0.00244 -0.00507 -0.00751 2.30554 A1 1.92332 -0.00019 0.00184 -0.00384 -0.00184 1.92148 A2 1.90140 -0.00016 -0.00216 0.00496 0.00278 1.90418 A3 1.91844 -0.00069 -0.00135 -0.00829 -0.00967 1.90877 A4 1.92046 0.00028 -0.00202 0.00565 0.00354 1.92399 A5 1.92150 0.00078 0.00485 -0.00011 0.00470 1.92620 A6 1.87809 -0.00003 -0.00135 0.00181 0.00048 1.87857 A7 1.88898 0.00106 -0.00407 0.01167 0.00760 1.89658 A8 1.93681 -0.00093 -0.00287 0.00208 -0.00083 1.93599 A9 1.88741 0.00016 0.00430 -0.01088 -0.00654 1.88087 A10 1.93001 0.00017 0.00332 -0.00489 -0.00153 1.92847 A11 1.85662 -0.00113 -0.00178 0.00116 -0.00065 1.85596 A12 1.96074 0.00069 0.00098 0.00114 0.00212 1.96285 A13 1.89752 0.00090 -0.00087 0.00106 0.00019 1.89771 A14 1.93323 -0.00007 0.00379 -0.00199 0.00181 1.93503 A15 1.86691 -0.00015 -0.00258 0.00606 0.00349 1.87039 A16 1.92716 -0.00014 -0.00231 0.00063 -0.00171 1.92545 A17 1.86851 -0.00074 0.00224 -0.00553 -0.00324 1.86527 A18 1.96757 0.00021 -0.00034 -0.00014 -0.00054 1.96703 A19 1.92054 -0.00140 -0.00297 0.00198 -0.00089 1.91965 A20 1.92489 0.00062 0.00211 0.00025 0.00234 1.92723 A21 1.92574 0.00029 0.00184 -0.00381 -0.00202 1.92372 A22 1.91641 0.00018 -0.00033 -0.00396 -0.00435 1.91206 A23 1.89360 0.00070 0.00094 0.00567 0.00661 1.90020 A24 1.88202 -0.00036 -0.00157 -0.00011 -0.00165 1.88037 A25 1.90910 0.00031 0.00118 0.00500 0.00615 1.91525 A26 1.90560 0.00063 -0.00158 0.00432 0.00297 1.90857 A27 1.96842 0.00008 -0.00073 0.00908 0.00847 1.97689 A28 1.95041 -0.00060 -0.00194 -0.00434 -0.00630 1.94412 A29 1.91176 0.00004 0.00277 -0.01445 -0.01160 1.90016 A30 1.81782 -0.00051 0.00013 0.00013 -0.00024 1.81759 A31 1.91748 -0.00009 0.00255 -0.00452 -0.00202 1.91546 A32 1.91089 0.00031 0.00185 0.00310 0.00501 1.91590 A33 1.97368 0.00019 0.00335 -0.00845 -0.00524 1.96843 A34 1.94467 -0.00033 -0.00174 -0.00144 -0.00333 1.94134 A35 1.81465 -0.00005 0.00092 -0.00248 -0.00110 1.81356 A36 1.90137 -0.00006 -0.00721 0.01353 0.00621 1.90758 A37 2.09084 -0.00049 -0.00131 -0.00124 -0.00257 2.08827 A38 1.99220 0.00053 -0.00018 0.00126 0.00118 1.99338 A39 2.19983 -0.00004 0.00123 0.00028 0.00149 2.20132 A40 1.99378 0.00051 0.00020 0.00100 0.00118 1.99496 A41 2.09010 -0.00039 -0.00137 -0.00067 -0.00200 2.08811 A42 2.19930 -0.00012 0.00110 -0.00032 0.00082 2.20012 A43 1.91891 -0.00208 -0.00274 -0.00055 -0.00329 1.91562 A44 1.93889 0.00064 -0.00040 0.00113 -0.00062 1.93827 A45 2.31204 0.00257 0.00495 0.00768 0.00934 2.32138 A46 2.03176 -0.00316 -0.00440 -0.00528 -0.01285 2.01892 A47 1.93397 0.00200 0.00111 0.00169 0.00326 1.93723 A48 2.32055 0.00036 0.00054 0.00349 0.00629 2.32684 A49 2.02770 -0.00228 -0.00469 -0.00616 -0.00859 2.01911 D1 -1.08823 0.00053 -0.01451 0.03147 0.01702 -1.07122 D2 3.07424 0.00021 -0.01423 0.02862 0.01446 3.08870 D3 0.91632 -0.00016 -0.01650 0.03323 0.01676 0.93307 D4 1.02029 0.00066 -0.01724 0.03920 0.02200 1.04229 D5 -1.10042 0.00033 -0.01696 0.03635 0.01944 -1.08098 D6 3.02484 -0.00003 -0.01923 0.04096 0.02174 3.04658 D7 3.07417 0.00014 -0.02089 0.03953 0.01863 3.09280 D8 0.95346 -0.00019 -0.02061 0.03668 0.01608 0.96953 D9 -1.20446 -0.00055 -0.02289 0.04128 0.01837 -1.18610 D10 0.05826 -0.00004 0.02106 -0.04091 -0.01980 0.03846 D11 2.17507 -0.00032 0.02007 -0.04441 -0.02430 2.15078 D12 -2.03072 -0.00019 0.02062 -0.04679 -0.02614 -2.05686 D13 -2.03881 0.00010 0.02387 -0.04823 -0.02433 -2.06315 D14 0.07801 -0.00018 0.02288 -0.05173 -0.02883 0.04917 D15 2.15540 -0.00006 0.02343 -0.05410 -0.03068 2.12472 D16 2.17722 -0.00052 0.02382 -0.05386 -0.03002 2.14720 D17 -1.98915 -0.00080 0.02282 -0.05735 -0.03452 -2.02367 D18 0.08824 -0.00067 0.02338 -0.05973 -0.03637 0.05187 D19 -3.12407 0.00032 -0.00951 0.00885 -0.00064 -3.12471 D20 1.01986 0.00045 -0.00685 0.00827 0.00131 1.02117 D21 -0.99202 0.00064 -0.00560 0.00011 -0.00528 -0.99730 D22 -0.99917 -0.00004 -0.01364 0.01593 0.00231 -0.99686 D23 -3.13842 0.00010 -0.01098 0.01535 0.00426 -3.13416 D24 1.13289 0.00028 -0.00973 0.00718 -0.00234 1.13055 D25 1.13444 0.00019 -0.01162 0.01519 0.00358 1.13802 D26 -1.00481 0.00032 -0.00896 0.01461 0.00553 -0.99928 D27 -3.01669 0.00051 -0.00771 0.00645 -0.00106 -3.01776 D28 -0.99558 -0.00099 0.00205 -0.01546 -0.01344 -1.00902 D29 2.14652 -0.00075 0.00920 -0.02381 -0.01460 2.13191 D30 1.03015 -0.00025 -0.00150 -0.00664 -0.00815 1.02201 D31 -2.11094 -0.00002 0.00565 -0.01498 -0.00931 -2.12025 D32 -3.13900 -0.00038 0.00200 -0.01122 -0.00921 3.13498 D33 0.00310 -0.00014 0.00915 -0.01957 -0.01038 -0.00728 D34 1.00986 -0.00034 -0.01361 0.02698 0.01341 1.02327 D35 -1.11202 -0.00033 -0.01410 0.02797 0.01389 -1.09813 D36 3.11827 -0.00040 -0.01257 0.02705 0.01452 3.13279 D37 3.13036 0.00003 -0.01467 0.02720 0.01255 -3.14028 D38 1.00848 0.00005 -0.01516 0.02819 0.01303 1.02151 D39 -1.04442 -0.00003 -0.01363 0.02727 0.01366 -1.03076 D40 -1.00232 0.00016 -0.01446 0.02976 0.01529 -0.98704 D41 -3.12421 0.00017 -0.01495 0.03075 0.01577 -3.10844 D42 1.10608 0.00009 -0.01343 0.02983 0.01640 1.12248 D43 -1.06492 0.00003 -0.00837 0.01075 0.00220 -1.06272 D44 3.07733 0.00030 -0.00910 0.01346 0.00439 3.08172 D45 0.95373 0.00003 -0.00346 -0.00037 -0.00361 0.95013 D46 3.09406 -0.00038 -0.01105 0.01213 0.00091 3.09497 D47 0.95312 -0.00011 -0.01178 0.01485 0.00311 0.95623 D48 -1.17048 -0.00038 -0.00614 0.00102 -0.00489 -1.17537 D49 0.94622 -0.00008 -0.01066 0.01548 0.00468 0.95090 D50 -1.19472 0.00019 -0.01139 0.01819 0.00687 -1.18784 D51 2.96487 -0.00008 -0.00575 0.00436 -0.00112 2.96375 D52 -2.10755 0.00009 0.00744 -0.01993 -0.01245 -2.12000 D53 1.00876 0.00036 -0.00010 -0.00801 -0.00808 1.00068 D54 2.14412 -0.00051 0.00863 -0.02143 -0.01279 2.13133 D55 -1.02275 -0.00024 0.00109 -0.00950 -0.00842 -1.03117 D56 0.02152 0.00004 0.01020 -0.01836 -0.00813 0.01339 D57 3.13784 0.00031 0.00266 -0.00644 -0.00376 3.13408 D58 0.03938 0.00007 0.01393 -0.01840 -0.00437 0.03501 D59 2.16023 0.00017 0.01685 -0.01853 -0.00163 2.15859 D60 -2.07764 -0.00008 0.00809 -0.00471 0.00345 -2.07419 D61 -2.07492 -0.00036 0.01475 -0.02479 -0.01002 -2.08494 D62 0.04593 -0.00026 0.01768 -0.02491 -0.00728 0.03865 D63 2.09124 -0.00052 0.00891 -0.01109 -0.00220 2.08905 D64 2.14602 0.00019 0.01236 -0.00554 0.00693 2.15295 D65 -2.01632 0.00029 0.01528 -0.00567 0.00967 -2.00665 D66 0.02899 0.00004 0.00652 0.00816 0.01475 0.04375 D67 2.03534 0.00106 0.00594 0.02180 0.02762 2.06296 D68 -1.05600 -0.00110 -0.06893 0.04759 -0.02126 -1.07726 D69 -2.11728 0.00153 0.00896 0.02402 0.03289 -2.08440 D70 1.07456 -0.00062 -0.06591 0.04981 -0.01599 1.05856 D71 -0.02867 0.00058 0.00813 0.01190 0.01981 -0.00886 D72 -3.12001 -0.00158 -0.06674 0.03769 -0.02907 3.13410 D73 -2.10087 -0.00063 -0.02489 -0.01477 -0.03973 -2.14060 D74 1.00481 0.00118 -0.00626 0.11279 0.10671 1.11152 D75 -0.02182 -0.00067 -0.01943 -0.02618 -0.04555 -0.06737 D76 3.08386 0.00114 -0.00079 0.10138 0.10088 -3.09844 D77 2.05337 -0.00111 -0.02431 -0.02276 -0.04705 2.00632 D78 -1.12413 0.00070 -0.00567 0.10480 0.09938 -1.02475 D79 0.00747 0.00004 0.00434 0.00351 0.00784 0.01532 D80 -3.13466 -0.00022 -0.00338 0.01247 0.00910 -3.12556 D81 3.12194 0.00031 -0.00384 0.01628 0.01248 3.13442 D82 -0.02019 0.00006 -0.01155 0.02524 0.01373 -0.00646 D83 0.00442 0.00109 0.02547 0.03516 0.06044 0.06486 D84 -3.10760 -0.00051 0.01021 -0.07016 -0.05875 3.11683 D85 0.01598 -0.00104 -0.02087 -0.02926 -0.04993 -0.03395 D86 3.11660 0.00078 0.03977 -0.05003 -0.01006 3.10654 Item Value Threshold Converged? Maximum Force 0.010967 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.109143 0.001800 NO RMS Displacement 0.017436 0.001200 NO Predicted change in Energy=-9.206516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.359030 0.329463 -0.044727 2 6 0 -2.872386 -0.039695 0.071660 3 6 0 -3.150445 2.523259 0.060738 4 6 0 -4.526070 1.844719 -0.018468 5 1 0 -4.767412 -0.089372 -1.001808 6 1 0 -4.924882 -0.139314 0.799136 7 1 0 -5.064983 2.194982 -0.937464 8 1 0 -5.133035 2.151742 0.870671 9 6 0 -2.121995 0.553490 -1.133178 10 1 0 -1.037203 0.279658 -1.075413 11 6 0 -2.316476 2.090105 -1.153199 12 1 0 -1.330115 2.624560 -1.146225 13 1 0 -3.255938 3.636413 0.082208 14 1 0 -2.738114 -1.149462 0.108890 15 6 0 -2.458706 1.982529 1.280540 16 1 0 -2.135239 2.668808 2.067669 17 6 0 -2.323899 0.646015 1.290427 18 1 0 -1.865680 0.051256 2.085300 19 8 0 -3.152298 1.173814 -3.205970 20 6 0 -3.016835 2.350795 -2.467961 21 8 0 -3.381104 3.371059 -3.028626 22 6 0 -2.672009 0.094247 -2.464332 23 8 0 -2.774234 -0.999399 -2.995354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536208 0.000000 3 C 2.506898 2.578016 0.000000 4 C 1.524662 2.508747 1.535914 0.000000 5 H 1.121697 2.178515 3.251065 2.183097 0.000000 6 H 1.118948 2.179882 3.283771 2.182640 1.808505 7 H 2.185294 3.289315 2.183948 1.121456 2.304553 8 H 2.181224 3.248284 2.173633 1.119482 2.943205 9 C 2.497847 1.538373 2.522525 2.947784 2.725575 10 H 3.478409 2.187615 3.284871 3.967209 3.749141 11 C 2.915578 2.519000 1.535178 2.496024 3.283310 12 H 3.956651 3.310603 2.186464 3.477659 4.381928 13 H 3.488387 3.696078 1.118348 2.198531 4.164267 14 H 2.199588 1.118480 3.696108 3.489718 2.544699 15 C 2.846083 2.392051 1.502933 2.445487 3.851234 16 H 3.857460 3.444332 2.253797 3.278287 4.894648 17 C 2.454506 1.502142 2.391518 2.828366 3.430145 18 H 3.291081 2.253104 3.443875 3.836669 4.239111 19 O 3.487490 3.506253 3.534457 3.535185 3.010409 20 C 3.429188 3.490699 2.538093 2.921287 3.341936 21 O 4.371647 4.637220 3.211875 3.563946 4.243161 22 C 2.959029 2.547419 3.536238 3.533262 2.561914 23 O 3.603283 3.215158 4.678712 4.474347 2.962284 6 7 8 9 10 6 H 0.000000 7 H 2.912790 0.000000 8 H 2.301605 1.809932 0.000000 9 C 3.474189 3.375497 3.954262 0.000000 10 H 4.336303 4.462120 4.905893 1.120310 0.000000 11 C 3.947873 2.758955 3.468841 1.549002 2.218177 12 H 4.934144 3.765283 4.330546 2.217334 2.364186 13 H 4.189925 2.527864 2.519805 3.502485 4.186965 14 H 2.505752 4.206481 4.148965 2.195992 2.517550 15 C 3.288767 3.428900 2.710841 2.825165 3.235885 16 H 4.156541 4.223593 3.269089 3.836687 4.097888 17 C 2.761018 3.856986 3.214756 2.433760 2.717905 18 H 3.324041 4.895734 4.069764 3.267498 3.275462 19 O 4.572443 3.138036 4.636666 2.396412 3.132477 20 C 4.529372 2.561564 3.957826 2.410951 3.185552 21 O 5.418277 2.931137 4.445280 3.621708 4.343463 22 C 3.972431 3.531393 4.627330 1.511750 2.153152 23 O 4.445580 4.436948 5.517226 2.510892 2.887808 11 12 13 14 15 11 C 0.000000 12 H 1.121872 0.000000 13 H 2.190864 2.498336 0.000000 14 H 3.502205 4.219125 4.813881 0.000000 15 C 2.440264 2.752292 2.192467 3.355622 0.000000 16 H 3.277458 3.313502 2.476748 4.333527 1.093244 17 C 2.838443 3.292343 3.357226 2.188914 1.343331 18 H 3.853310 4.165511 4.335729 2.471652 2.174657 19 O 2.398344 3.109270 4.109410 4.069085 4.611275 20 C 1.512303 2.160314 2.865893 4.355415 3.807674 21 O 2.508287 2.882230 3.124639 5.540086 4.620362 22 C 2.414316 3.152866 4.401451 2.858785 4.199425 23 O 3.626032 4.317155 5.585174 3.108078 5.222520 16 17 18 19 20 16 H 0.000000 17 C 2.175175 0.000000 18 H 2.631454 1.093401 0.000000 19 O 5.575005 4.602435 5.559952 0.000000 20 C 4.631445 4.184724 5.229266 1.395812 0.000000 21 O 5.293162 5.215148 6.282503 2.216233 1.219826 22 C 5.239801 3.811016 4.620732 1.395052 2.282745 23 O 6.284763 4.612820 5.267105 2.215884 3.400117 21 22 23 21 O 0.000000 22 C 3.399815 0.000000 23 O 4.412516 1.220039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998700 -0.726097 1.429026 2 6 0 1.093645 -1.303429 0.008600 3 6 0 1.154652 1.272467 -0.076284 4 6 0 1.067491 0.796265 1.381339 5 1 0 0.033710 -1.056450 1.895785 6 1 0 1.833775 -1.134264 2.051999 7 1 0 0.162514 1.244345 1.869094 8 1 0 1.969267 1.160410 1.935810 9 6 0 -0.100280 -0.787923 -0.813219 10 1 0 -0.058271 -1.212850 -1.848964 11 6 0 -0.076959 0.760728 -0.836566 12 1 0 -0.062956 1.151004 -1.888272 13 1 0 1.207235 2.388363 -0.128374 14 1 0 1.099611 -2.421659 0.031501 15 6 0 2.353962 0.605993 -0.689698 16 1 0 3.156999 1.217721 -1.109342 17 6 0 2.326416 -0.735956 -0.635356 18 1 0 3.101277 -1.411205 -1.008392 19 8 0 -2.147488 0.028772 0.127387 20 6 0 -1.378752 1.153919 -0.174905 21 8 0 -1.908627 2.230533 0.044437 22 6 0 -1.439212 -1.127896 -0.199162 23 8 0 -1.999028 -2.181036 0.057739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981702 0.9022003 0.6743345 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 475.4137809883 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.003070 -0.003592 -0.005528 Ang= -0.83 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) = -0.159469592719 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9966 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 0.000773087 -0.000613081 -0.000889703 2 6 -0.000506781 -0.000819149 -0.001505926 3 6 -0.000643498 0.000373272 -0.000176828 4 6 -0.000087657 0.000513896 -0.000341583 5 1 0.000033698 -0.000109037 0.000550180 6 1 0.000408042 -0.000075984 0.000046020 7 1 0.000449610 -0.000034695 0.000605609 8 1 -0.000190019 0.000198982 -0.000317984 9 6 -0.000262339 -0.000973545 0.000138024 10 1 0.000253241 -0.000044233 0.000207627 11 6 -0.003298955 -0.000486484 0.001058061 12 1 -0.000959385 -0.000063488 -0.000735023 13 1 0.000005326 -0.000109894 0.000039289 14 1 -0.000153118 0.000214490 -0.000467790 15 6 -0.000143782 0.001014429 0.001364257 16 1 0.000110905 -0.000049721 -0.000000165 17 6 0.001355722 -0.000507700 0.001289918 18 1 -0.000147921 0.000037548 0.000066525 19 8 -0.003590341 -0.000022067 -0.002336361 20 6 0.010033262 0.003858529 -0.002611096 21 8 -0.003284995 0.000332222 0.001000103 22 6 -0.001191929 -0.002525817 0.003064712 23 8 0.001037828 -0.000108473 -0.000047865 ------------------------------------------------------------------- Cartesian Forces: Max 0.010033262 RMS 0.001702269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003244677 RMS 0.000620819 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.18D-04 DEPred=-9.21D-04 R= 4.54D-01 Trust test= 4.54D-01 RLast= 2.61D-01 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00571 0.00671 0.00852 0.01141 Eigenvalues --- 0.01517 0.01937 0.02052 0.02499 0.03062 Eigenvalues --- 0.03339 0.03924 0.04392 0.04616 0.04797 Eigenvalues --- 0.04963 0.05083 0.05131 0.05352 0.05577 Eigenvalues --- 0.05839 0.06454 0.07600 0.07804 0.07999 Eigenvalues --- 0.08232 0.08642 0.08747 0.09364 0.10643 Eigenvalues --- 0.12202 0.15704 0.15950 0.16018 0.19053 Eigenvalues --- 0.20666 0.22751 0.24325 0.24910 0.25316 Eigenvalues --- 0.26025 0.26479 0.26723 0.27922 0.29155 Eigenvalues --- 0.29964 0.30580 0.34380 0.36517 0.36559 Eigenvalues --- 0.37144 0.37177 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37283 0.38831 0.45206 Eigenvalues --- 0.52583 0.80264 1.00279 RFO step: Lambda=-6.25500028D-04 EMin= 2.23483873D-03 Quartic linear search produced a step of -0.34407. Iteration 1 RMS(Cart)= 0.02390587 RMS(Int)= 0.00039158 Iteration 2 RMS(Cart)= 0.00044568 RMS(Int)= 0.00014799 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90301 -0.00097 0.00245 -0.00554 -0.00309 2.89992 R2 2.88119 0.00086 0.00037 0.00312 0.00345 2.88464 R3 2.11970 -0.00044 -0.00088 -0.00033 -0.00121 2.11849 R4 2.11451 -0.00014 -0.00093 0.00104 0.00011 2.11461 R5 2.90710 -0.00113 0.00077 -0.00050 0.00023 2.90733 R6 2.11362 -0.00025 -0.00100 0.00082 -0.00017 2.11345 R7 2.83864 0.00164 0.00323 -0.00249 0.00075 2.83939 R8 2.90246 -0.00024 -0.00091 0.00540 0.00448 2.90694 R9 2.90107 0.00081 0.00170 0.00086 0.00256 2.90363 R10 2.11337 -0.00011 -0.00119 0.00156 0.00037 2.11374 R11 2.84013 0.00121 0.00395 -0.00543 -0.00142 2.83871 R12 2.11925 -0.00072 -0.00121 0.00129 0.00008 2.11933 R13 2.11551 -0.00009 -0.00211 0.00314 0.00102 2.11654 R14 2.11708 0.00027 -0.00038 -0.00035 -0.00073 2.11635 R15 2.92719 0.00135 0.00396 -0.00893 -0.00518 2.92201 R16 2.85679 -0.00045 0.00659 -0.01349 -0.00703 2.84976 R17 2.12003 -0.00088 0.00041 -0.00363 -0.00322 2.11681 R18 2.85784 0.00013 0.00340 -0.00694 -0.00349 2.85435 R19 2.06593 0.00000 -0.00040 0.00018 -0.00022 2.06572 R20 2.53853 0.00095 0.00317 -0.00570 -0.00244 2.53609 R21 2.06623 -0.00003 -0.00044 0.00019 -0.00024 2.06599 R22 2.63770 0.00249 0.00382 -0.00347 0.00055 2.63825 R23 2.63627 0.00324 0.00305 0.00197 0.00510 2.64136 R24 2.30514 0.00080 0.00190 -0.00223 -0.00033 2.30481 R25 2.30554 0.00003 0.00258 -0.00482 -0.00224 2.30330 A1 1.92148 0.00027 0.00063 -0.00323 -0.00280 1.91868 A2 1.90418 -0.00011 -0.00096 0.00397 0.00309 1.90727 A3 1.90877 -0.00031 0.00333 -0.01015 -0.00678 1.90198 A4 1.92399 0.00006 -0.00122 0.00600 0.00479 1.92878 A5 1.92620 0.00006 -0.00162 0.00355 0.00202 1.92822 A6 1.87857 0.00001 -0.00016 -0.00016 -0.00035 1.87822 A7 1.89658 -0.00033 -0.00261 0.00717 0.00453 1.90111 A8 1.93599 0.00007 0.00028 -0.00273 -0.00244 1.93355 A9 1.88087 0.00010 0.00225 -0.00826 -0.00603 1.87484 A10 1.92847 -0.00011 0.00053 -0.00185 -0.00125 1.92722 A11 1.85596 0.00029 0.00022 0.00368 0.00382 1.85979 A12 1.96285 -0.00003 -0.00073 0.00235 0.00165 1.96451 A13 1.89771 -0.00045 -0.00007 0.00293 0.00281 1.90051 A14 1.93503 0.00022 -0.00062 0.00199 0.00138 1.93642 A15 1.87039 0.00003 -0.00120 0.00463 0.00344 1.87383 A16 1.92545 0.00000 0.00059 -0.00199 -0.00135 1.92410 A17 1.86527 0.00048 0.00112 -0.00521 -0.00416 1.86111 A18 1.96703 -0.00028 0.00018 -0.00224 -0.00203 1.96500 A19 1.91965 -0.00001 0.00031 0.00021 0.00031 1.91995 A20 1.92723 0.00012 -0.00080 0.00099 0.00022 1.92745 A21 1.92372 0.00011 0.00069 -0.00016 0.00062 1.92434 A22 1.91206 -0.00010 0.00150 -0.00433 -0.00278 1.90928 A23 1.90020 -0.00001 -0.00227 0.00621 0.00401 1.90421 A24 1.88037 -0.00012 0.00057 -0.00293 -0.00239 1.87798 A25 1.91525 -0.00028 -0.00212 0.00486 0.00274 1.91800 A26 1.90857 0.00061 -0.00102 0.00549 0.00435 1.91292 A27 1.97689 -0.00076 -0.00291 0.00223 -0.00048 1.97641 A28 1.94412 -0.00012 0.00217 -0.00552 -0.00327 1.94084 A29 1.90016 0.00040 0.00399 -0.00709 -0.00308 1.89708 A30 1.81759 0.00017 0.00008 -0.00054 -0.00061 1.81697 A31 1.91546 -0.00064 0.00069 -0.00442 -0.00392 1.91154 A32 1.91590 0.00029 -0.00172 0.00147 -0.00025 1.91565 A33 1.96843 0.00058 0.00180 0.00207 0.00407 1.97251 A34 1.94134 0.00020 0.00115 -0.00064 0.00060 1.94194 A35 1.81356 0.00069 0.00038 0.00287 0.00317 1.81673 A36 1.90758 -0.00111 -0.00214 -0.00135 -0.00351 1.90407 A37 2.08827 0.00014 0.00088 -0.00035 0.00054 2.08881 A38 1.99338 -0.00013 -0.00041 0.00035 -0.00013 1.99325 A39 2.20132 -0.00001 -0.00051 0.00025 -0.00025 2.20107 A40 1.99496 -0.00024 -0.00041 0.00020 -0.00031 1.99465 A41 2.08811 0.00016 0.00069 0.00002 0.00074 2.08884 A42 2.20012 0.00008 -0.00028 -0.00023 -0.00048 2.19964 A43 1.91562 -0.00074 0.00113 -0.00570 -0.00455 1.91107 A44 1.93827 -0.00019 0.00021 0.00184 0.00118 1.93944 A45 2.32138 0.00041 -0.00321 0.00735 0.00328 2.32465 A46 2.01892 0.00005 0.00442 -0.00342 0.00015 2.01906 A47 1.93723 0.00019 -0.00112 0.00461 0.00329 1.94052 A48 2.32684 -0.00061 -0.00216 -0.00075 -0.00266 2.32418 A49 2.01911 0.00042 0.00296 -0.00384 -0.00063 2.01849 D1 -1.07122 -0.00019 -0.00585 0.03046 0.02474 -1.04647 D2 3.08870 0.00012 -0.00498 0.02977 0.02487 3.11357 D3 0.93307 0.00004 -0.00577 0.03413 0.02837 0.96145 D4 1.04229 -0.00001 -0.00757 0.03837 0.03087 1.07316 D5 -1.08098 0.00030 -0.00669 0.03768 0.03100 -1.04998 D6 3.04658 0.00022 -0.00748 0.04203 0.03450 3.08108 D7 3.09280 -0.00024 -0.00641 0.03465 0.02833 3.12113 D8 0.96953 0.00007 -0.00553 0.03396 0.02846 0.99799 D9 -1.18610 -0.00001 -0.00632 0.03831 0.03196 -1.15413 D10 0.03846 0.00002 0.00681 -0.04363 -0.03679 0.00167 D11 2.15078 -0.00003 0.00836 -0.04825 -0.03991 2.11087 D12 -2.05686 -0.00003 0.00900 -0.05135 -0.04235 -2.09921 D13 -2.06315 -0.00006 0.00837 -0.05032 -0.04190 -2.10504 D14 0.04917 -0.00010 0.00992 -0.05495 -0.04502 0.00415 D15 2.12472 -0.00011 0.01056 -0.05805 -0.04746 2.07726 D16 2.14720 -0.00015 0.01033 -0.05610 -0.04575 2.10144 D17 -2.02367 -0.00019 0.01188 -0.06072 -0.04888 -2.07255 D18 0.05187 -0.00019 0.01251 -0.06383 -0.05131 0.00056 D19 -3.12471 0.00010 0.00022 0.02106 0.02125 -3.10346 D20 1.02117 0.00003 -0.00045 0.02122 0.02071 1.04188 D21 -0.99730 -0.00011 0.00182 0.01701 0.01895 -0.97835 D22 -0.99686 -0.00010 -0.00079 0.02118 0.02038 -0.97649 D23 -3.13416 -0.00017 -0.00146 0.02134 0.01984 -3.11432 D24 1.13055 -0.00031 0.00080 0.01712 0.01808 1.14862 D25 1.13802 -0.00001 -0.00123 0.02526 0.02406 1.16208 D26 -0.99928 -0.00007 -0.00190 0.02542 0.02352 -0.97576 D27 -3.01776 -0.00022 0.00037 0.02121 0.02176 -2.99600 D28 -1.00902 0.00017 0.00462 -0.00696 -0.00228 -1.01129 D29 2.13191 0.00005 0.00502 -0.01732 -0.01225 2.11966 D30 1.02201 -0.00002 0.00280 -0.00082 0.00194 1.02394 D31 -2.12025 -0.00014 0.00320 -0.01118 -0.00803 -2.12829 D32 3.13498 0.00003 0.00317 0.00071 0.00391 3.13888 D33 -0.00728 -0.00009 0.00357 -0.00965 -0.00606 -0.01335 D34 1.02327 0.00019 -0.00461 0.02696 0.02225 1.04552 D35 -1.09813 0.00010 -0.00478 0.02839 0.02357 -1.07456 D36 3.13279 0.00031 -0.00500 0.03079 0.02573 -3.12467 D37 -3.14028 0.00003 -0.00432 0.02766 0.02329 -3.11698 D38 1.02151 -0.00005 -0.00448 0.02908 0.02461 1.04612 D39 -1.03076 0.00015 -0.00470 0.03149 0.02677 -1.00399 D40 -0.98704 -0.00016 -0.00526 0.02918 0.02391 -0.96312 D41 -3.10844 -0.00024 -0.00543 0.03060 0.02523 -3.08321 D42 1.12248 -0.00004 -0.00564 0.03301 0.02739 1.14987 D43 -1.06272 -0.00012 -0.00076 0.02208 0.02137 -1.04135 D44 3.08172 -0.00014 -0.00151 0.02481 0.02334 3.10506 D45 0.95013 0.00067 0.00124 0.02406 0.02523 0.97535 D46 3.09497 -0.00010 -0.00031 0.01898 0.01869 3.11366 D47 0.95623 -0.00012 -0.00107 0.02171 0.02067 0.97689 D48 -1.17537 0.00069 0.00168 0.02096 0.02255 -1.15282 D49 0.95090 -0.00007 -0.00161 0.02623 0.02461 0.97551 D50 -1.18784 -0.00008 -0.00236 0.02896 0.02658 -1.16126 D51 2.96375 0.00073 0.00039 0.02821 0.02846 2.99221 D52 -2.12000 -0.00015 0.00428 -0.01116 -0.00692 -2.12693 D53 1.00068 -0.00002 0.00278 0.00131 0.00404 1.00472 D54 2.13133 0.00012 0.00440 -0.01424 -0.00979 2.12154 D55 -1.03117 0.00025 0.00290 -0.00177 0.00117 -1.03000 D56 0.01339 -0.00003 0.00280 -0.00689 -0.00410 0.00929 D57 3.13408 0.00010 0.00129 0.00558 0.00686 3.14094 D58 0.03501 0.00014 0.00150 -0.03488 -0.03336 0.00165 D59 2.15859 0.00020 0.00056 -0.03645 -0.03593 2.12267 D60 -2.07419 -0.00062 -0.00119 -0.03671 -0.03796 -2.11216 D61 -2.08494 0.00015 0.00345 -0.04109 -0.03760 -2.12253 D62 0.03865 0.00021 0.00251 -0.04266 -0.04017 -0.00152 D63 2.08905 -0.00060 0.00076 -0.04293 -0.04220 2.04684 D64 2.15295 -0.00036 -0.00238 -0.02976 -0.03206 2.12089 D65 -2.00665 -0.00030 -0.00333 -0.03133 -0.03463 -2.04128 D66 0.04375 -0.00111 -0.00508 -0.03159 -0.03666 0.00708 D67 2.06296 0.00092 -0.00950 0.01988 0.01022 2.07319 D68 -1.07726 0.00012 0.00731 0.00158 0.00877 -1.06849 D69 -2.08440 0.00034 -0.01132 0.02248 0.01118 -2.07322 D70 1.05856 -0.00046 0.00550 0.00418 0.00973 1.06829 D71 -0.00886 0.00048 -0.00682 0.01242 0.00561 -0.00325 D72 3.13410 -0.00032 0.01000 -0.00588 0.00416 3.13826 D73 -2.14060 0.00155 0.01367 0.04506 0.05892 -2.08167 D74 1.11152 -0.00155 -0.03671 -0.02326 -0.05999 1.05153 D75 -0.06737 0.00150 0.01567 0.04258 0.05827 -0.00910 D76 -3.09844 -0.00159 -0.03471 -0.02574 -0.06064 3.12411 D77 2.00632 0.00158 0.01619 0.04274 0.05900 2.06532 D78 -1.02475 -0.00151 -0.03419 -0.02558 -0.05991 -1.08466 D79 0.01532 -0.00015 -0.00270 -0.00960 -0.01230 0.00302 D80 -3.12556 -0.00002 -0.00313 0.00154 -0.00158 -3.12715 D81 3.13442 -0.00001 -0.00429 0.00380 -0.00050 3.13392 D82 -0.00646 0.00012 -0.00472 0.01494 0.01022 0.00376 D83 0.06486 -0.00131 -0.02080 -0.03693 -0.05744 0.00741 D84 3.11683 0.00123 0.02021 0.01915 0.03896 -3.12739 D85 -0.03395 0.00049 0.01718 0.01451 0.03153 -0.00242 D86 3.10654 0.00114 0.00346 0.02929 0.03270 3.13924 Item Value Threshold Converged? Maximum Force 0.003245 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.093131 0.001800 NO RMS Displacement 0.023979 0.001200 NO Predicted change in Energy=-5.004782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.355083 0.314770 -0.028660 2 6 0 -2.865745 -0.040942 0.072583 3 6 0 -3.155272 2.518564 0.054285 4 6 0 -4.528411 1.831354 -0.038187 5 1 0 -4.780359 -0.135075 -0.963298 6 1 0 -4.896692 -0.135723 0.840757 7 1 0 -5.047034 2.160308 -0.976580 8 1 0 -5.159401 2.154995 0.828740 9 6 0 -2.127146 0.554043 -1.138792 10 1 0 -1.044402 0.270234 -1.101999 11 6 0 -2.302506 2.090287 -1.150000 12 1 0 -1.312044 2.612496 -1.117508 13 1 0 -3.265581 3.631479 0.074180 14 1 0 -2.724188 -1.149707 0.109923 15 6 0 -2.468472 1.984882 1.279044 16 1 0 -2.149636 2.674773 2.064744 17 6 0 -2.319663 0.651157 1.289307 18 1 0 -1.860583 0.061435 2.087255 19 8 0 -3.170550 1.198354 -3.199713 20 6 0 -2.967856 2.374797 -2.475835 21 8 0 -3.355193 3.399158 -3.012681 22 6 0 -2.698755 0.109244 -2.461504 23 8 0 -2.823517 -0.981213 -2.991547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534571 0.000000 3 C 2.510605 2.575895 0.000000 4 C 1.526487 2.506437 1.538285 0.000000 5 H 1.121057 2.178911 3.273863 2.187727 0.000000 6 H 1.119004 2.173435 3.270524 2.185765 1.807802 7 H 2.187089 3.271737 2.183986 1.121499 2.310859 8 H 2.183687 3.264164 2.179104 1.120023 2.932489 9 C 2.500670 1.538494 2.517900 2.934099 2.746857 10 H 3.480610 2.189466 3.293593 3.963220 3.760437 11 C 2.936484 2.520731 1.536533 2.501565 3.335693 12 H 3.965504 3.297126 2.186187 3.481399 4.427430 13 H 3.492585 3.694123 1.118545 2.201776 4.190207 14 H 2.196296 1.118388 3.693934 3.487676 2.531624 15 C 2.838778 2.391095 1.502180 2.449901 3.855792 16 H 3.849149 3.443345 2.253364 3.285156 4.897447 17 C 2.448087 1.502540 2.389714 2.834374 3.427450 18 H 3.280824 2.253827 3.441899 3.842841 4.227243 19 O 3.498488 3.512361 3.511651 3.498532 3.061221 20 C 3.486656 3.512926 2.541122 2.944960 3.445633 21 O 4.406542 4.646794 3.197138 3.561188 4.326877 22 C 2.950321 2.544020 3.513179 3.490812 2.576312 23 O 3.578263 3.205431 4.651408 4.420355 2.942614 6 7 8 9 10 6 H 0.000000 7 H 2.932077 0.000000 8 H 2.305765 1.808821 0.000000 9 C 3.473439 3.336487 3.953328 0.000000 10 H 4.333502 4.428224 4.920700 1.119926 0.000000 11 C 3.955760 2.750892 3.475837 1.546261 2.213080 12 H 4.923131 3.764902 4.335821 2.214063 2.357555 13 H 4.176120 2.538113 2.517125 3.498278 4.197023 14 H 2.506403 4.187159 4.167495 2.195111 2.511308 15 C 3.253508 3.430392 2.733644 2.830147 3.261496 16 H 4.116230 4.231931 3.294930 3.841958 4.126937 17 C 2.731567 3.853613 3.246192 2.437655 2.736738 18 H 3.287946 4.893447 4.104760 3.274309 3.298649 19 O 4.591811 3.064126 4.593378 2.398171 3.127670 20 C 4.585074 2.572304 3.971321 2.410316 3.164852 21 O 5.451659 2.922804 4.422626 3.621358 4.333662 22 C 3.974401 3.453443 4.589725 1.508029 2.147337 23 O 4.438408 4.344338 5.466877 2.504924 2.881278 11 12 13 14 15 11 C 0.000000 12 H 1.120167 0.000000 13 H 2.191210 2.504946 0.000000 14 H 3.501826 4.201775 4.811873 0.000000 15 C 2.436987 2.733987 2.190516 3.355277 0.000000 16 H 3.271020 3.291226 2.474462 4.333369 1.093129 17 C 2.832245 3.264186 3.354641 2.190365 1.342041 18 H 3.845953 4.132713 4.332632 2.474373 2.173105 19 O 2.397992 3.128805 4.080135 4.082441 4.601174 20 C 1.510455 2.154824 2.858403 4.378087 3.807956 21 O 2.508161 2.895681 3.096888 5.553467 4.604926 22 C 2.408648 3.161576 4.376885 2.863187 4.190793 23 O 3.618959 4.325659 5.556171 3.107631 5.211691 16 17 18 19 20 16 H 0.000000 17 C 2.173761 0.000000 18 H 2.629371 1.093273 0.000000 19 O 5.562067 4.601602 5.564228 0.000000 20 C 4.623454 4.191346 5.234452 1.396102 0.000000 21 O 5.268618 5.208736 6.275635 2.216441 1.219651 22 C 5.231672 3.808670 4.625584 1.397749 2.281523 23 O 6.275861 4.609145 5.273385 2.216817 3.398470 21 22 23 21 O 0.000000 22 C 3.399741 0.000000 23 O 4.412570 1.218856 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 1.026484 -0.758672 1.411108 2 6 0 1.119163 -1.289561 -0.025720 3 6 0 1.121858 1.286279 -0.042238 4 6 0 1.029402 0.767791 1.403079 5 1 0 0.090045 -1.147175 1.889560 6 1 0 1.894480 -1.148740 1.999835 7 1 0 0.095616 1.163664 1.881713 8 1 0 1.901264 1.156987 1.988600 9 6 0 -0.090424 -0.776631 -0.826199 10 1 0 -0.060051 -1.187314 -1.867666 11 6 0 -0.089026 0.769607 -0.834541 12 1 0 -0.056339 1.170205 -1.880115 13 1 0 1.150819 2.404218 -0.064974 14 1 0 1.147345 -2.407559 -0.034672 15 6 0 2.339754 0.664820 -0.664381 16 1 0 3.129537 1.305521 -1.065225 17 6 0 2.339087 -0.677178 -0.653731 18 1 0 3.130640 -1.323746 -1.041854 19 8 0 -2.142205 0.003852 0.139341 20 6 0 -1.410012 1.141943 -0.203799 21 8 0 -1.937380 2.209407 0.060688 22 6 0 -1.414313 -1.139576 -0.201907 23 8 0 -1.952313 -2.203132 0.053068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971249 0.9047992 0.6762168 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 475.5770842198 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.007946 0.000208 -0.008190 Ang= -1.31 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) = -0.159792232434 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9966 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 0.000322209 0.000964917 -0.000987977 2 6 0.000632677 -0.001114550 -0.001395977 3 6 -0.002259339 0.000873295 -0.000991074 4 6 0.001002346 0.000184349 -0.000357459 5 1 0.000004006 0.000329223 0.000206820 6 1 -0.000180051 0.000215881 0.000028918 7 1 0.000553551 -0.000157704 0.000546688 8 1 0.000573010 -0.000000267 -0.000516032 9 6 0.000320465 -0.001297315 0.001806785 10 1 0.000718861 -0.000465189 0.000728625 11 6 -0.000618029 0.001317597 0.000670454 12 1 0.000300544 0.000449392 0.000034148 13 1 -0.000349958 -0.000281221 -0.000113816 14 1 0.000164393 0.000098832 -0.000353646 15 6 0.000419979 0.002402093 0.001242423 16 1 -0.000084887 0.000085910 0.000181142 17 6 0.001372013 -0.002417809 0.001505986 18 1 0.000041916 -0.000134339 0.000010063 19 8 0.000871798 -0.000663401 -0.001911188 20 6 -0.002200685 0.001783712 0.001505903 21 8 0.000555582 0.001236540 -0.000762433 22 6 -0.002433220 -0.000923766 0.000420524 23 8 0.000272820 -0.002486180 -0.001498880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486180 RMS 0.001043935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011581 RMS 0.000680878 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.23D-04 DEPred=-5.00D-04 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 4.0363D+00 8.6087D-01 Trust test= 6.45D-01 RLast= 2.87D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00226 0.00578 0.00678 0.00851 0.01165 Eigenvalues --- 0.01695 0.01931 0.02074 0.02792 0.02987 Eigenvalues --- 0.03338 0.03880 0.04381 0.04582 0.04773 Eigenvalues --- 0.04960 0.05080 0.05131 0.05335 0.05619 Eigenvalues --- 0.05700 0.06456 0.07596 0.07814 0.07986 Eigenvalues --- 0.08112 0.08726 0.08791 0.09349 0.10621 Eigenvalues --- 0.12232 0.15707 0.15998 0.16084 0.19022 Eigenvalues --- 0.20703 0.22779 0.24062 0.24907 0.25502 Eigenvalues --- 0.26028 0.26557 0.27100 0.28284 0.29286 Eigenvalues --- 0.30475 0.32056 0.34339 0.36482 0.36923 Eigenvalues --- 0.37108 0.37149 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37675 0.38849 0.45668 Eigenvalues --- 0.55990 0.80613 1.05742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.15668841D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.75702 0.24298 Iteration 1 RMS(Cart)= 0.00684632 RMS(Int)= 0.00007149 Iteration 2 RMS(Cart)= 0.00005283 RMS(Int)= 0.00004783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89992 0.00026 0.00075 -0.00137 -0.00062 2.89930 R2 2.88464 -0.00024 -0.00084 -0.00092 -0.00175 2.88289 R3 2.11849 -0.00031 0.00029 -0.00116 -0.00086 2.11763 R4 2.11461 0.00002 -0.00003 -0.00020 -0.00022 2.11439 R5 2.90733 -0.00165 -0.00006 -0.00655 -0.00660 2.90074 R6 2.11345 -0.00009 0.00004 -0.00068 -0.00064 2.11281 R7 2.83939 0.00165 -0.00018 0.00411 0.00393 2.84332 R8 2.90694 -0.00206 -0.00109 -0.00646 -0.00755 2.89939 R9 2.90363 -0.00038 -0.00062 -0.00051 -0.00113 2.90249 R10 2.11374 -0.00025 -0.00009 -0.00072 -0.00081 2.11293 R11 2.83871 0.00183 0.00035 0.00425 0.00459 2.84330 R12 2.11933 -0.00076 -0.00002 -0.00194 -0.00196 2.11737 R13 2.11654 -0.00072 -0.00025 -0.00152 -0.00177 2.11477 R14 2.11635 0.00084 0.00018 0.00104 0.00122 2.11757 R15 2.92201 0.00283 0.00126 0.00325 0.00454 2.92655 R16 2.84976 0.00270 0.00171 0.00263 0.00438 2.85414 R17 2.11681 0.00048 0.00078 -0.00021 0.00057 2.11738 R18 2.85435 0.00105 0.00085 -0.00033 0.00050 2.85485 R19 2.06572 0.00016 0.00005 0.00001 0.00006 2.06577 R20 2.53609 0.00301 0.00059 0.00375 0.00433 2.54042 R21 2.06599 0.00010 0.00006 -0.00013 -0.00007 2.06592 R22 2.63825 0.00262 -0.00013 0.00447 0.00430 2.64255 R23 2.64136 0.00161 -0.00124 0.00433 0.00309 2.64445 R24 2.30481 0.00120 0.00008 0.00004 0.00012 2.30493 R25 2.30330 0.00285 0.00054 0.00079 0.00133 2.30463 A1 1.91868 0.00049 0.00068 0.00200 0.00274 1.92142 A2 1.90727 -0.00004 -0.00075 0.00115 0.00038 1.90765 A3 1.90198 0.00003 0.00165 -0.00164 0.00001 1.90199 A4 1.92878 -0.00023 -0.00116 0.00004 -0.00112 1.92766 A5 1.92822 -0.00036 -0.00049 -0.00155 -0.00206 1.92616 A6 1.87822 0.00011 0.00009 -0.00007 0.00002 1.87824 A7 1.90111 -0.00113 -0.00110 -0.00479 -0.00588 1.89523 A8 1.93355 0.00075 0.00059 0.00085 0.00143 1.93497 A9 1.87484 -0.00002 0.00147 -0.00039 0.00108 1.87592 A10 1.92722 -0.00016 0.00030 -0.00129 -0.00101 1.92622 A11 1.85979 0.00078 -0.00093 0.00275 0.00183 1.86162 A12 1.96451 -0.00025 -0.00040 0.00270 0.00230 1.96680 A13 1.90051 -0.00097 -0.00068 -0.00401 -0.00467 1.89584 A14 1.93642 0.00010 -0.00034 -0.00065 -0.00100 1.93542 A15 1.87383 0.00035 -0.00084 0.00267 0.00183 1.87566 A16 1.92410 0.00032 0.00033 0.00125 0.00156 1.92566 A17 1.86111 0.00031 0.00101 -0.00107 -0.00005 1.86106 A18 1.96500 -0.00015 0.00049 0.00162 0.00211 1.96711 A19 1.91995 0.00073 -0.00007 0.00130 0.00128 1.92124 A20 1.92745 -0.00015 -0.00005 -0.00045 -0.00052 1.92694 A21 1.92434 -0.00006 -0.00015 0.00269 0.00252 1.92686 A22 1.90928 -0.00033 0.00068 -0.00313 -0.00246 1.90682 A23 1.90421 -0.00038 -0.00097 -0.00024 -0.00125 1.90296 A24 1.87798 0.00018 0.00058 -0.00025 0.00034 1.87832 A25 1.91800 -0.00031 -0.00067 -0.00246 -0.00313 1.91487 A26 1.91292 0.00003 -0.00106 0.00132 0.00030 1.91322 A27 1.97641 -0.00023 0.00012 -0.00309 -0.00300 1.97341 A28 1.94084 0.00024 0.00080 0.00154 0.00233 1.94317 A29 1.89708 0.00020 0.00075 0.00315 0.00390 1.90098 A30 1.81697 0.00011 0.00015 -0.00026 -0.00010 1.81688 A31 1.91154 0.00008 0.00095 0.00033 0.00133 1.91286 A32 1.91565 0.00003 0.00006 -0.00193 -0.00188 1.91377 A33 1.97251 -0.00024 -0.00099 0.00292 0.00191 1.97441 A34 1.94194 0.00001 -0.00015 0.00098 0.00083 1.94277 A35 1.81673 0.00021 -0.00077 0.00176 0.00098 1.81771 A36 1.90407 -0.00008 0.00085 -0.00384 -0.00298 1.90109 A37 2.08881 0.00013 -0.00013 0.00012 -0.00002 2.08880 A38 1.99325 -0.00027 0.00003 0.00022 0.00027 1.99352 A39 2.20107 0.00013 0.00006 -0.00033 -0.00027 2.20080 A40 1.99465 -0.00050 0.00008 -0.00091 -0.00082 1.99383 A41 2.08884 0.00015 -0.00018 0.00023 0.00004 2.08888 A42 2.19964 0.00035 0.00012 0.00063 0.00074 2.20038 A43 1.91107 0.00075 0.00111 0.00034 0.00139 1.91246 A44 1.93944 -0.00033 -0.00029 -0.00090 -0.00093 1.93852 A45 2.32465 -0.00009 -0.00080 -0.00029 -0.00074 2.32391 A46 2.01906 0.00043 -0.00004 0.00119 0.00150 2.02057 A47 1.94052 -0.00073 -0.00080 -0.00083 -0.00168 1.93884 A48 2.32418 0.00036 0.00065 -0.00030 0.00025 2.32443 A49 2.01849 0.00037 0.00015 0.00114 0.00119 2.01968 D1 -1.04647 -0.00035 -0.00601 0.00577 -0.00028 -1.04675 D2 3.11357 0.00013 -0.00604 0.00998 0.00392 3.11749 D3 0.96145 -0.00002 -0.00689 0.00637 -0.00054 0.96091 D4 1.07316 -0.00035 -0.00750 0.00783 0.00031 1.07347 D5 -1.04998 0.00012 -0.00753 0.01204 0.00451 -1.04547 D6 3.08108 -0.00002 -0.00838 0.00842 0.00005 3.08113 D7 3.12113 -0.00022 -0.00688 0.00746 0.00056 3.12169 D8 0.99799 0.00025 -0.00692 0.01168 0.00475 1.00275 D9 -1.15413 0.00010 -0.00777 0.00806 0.00030 -1.15384 D10 0.00167 -0.00001 0.00894 -0.01185 -0.00292 -0.00125 D11 2.11087 -0.00005 0.00970 -0.01519 -0.00549 2.10537 D12 -2.09921 0.00004 0.01029 -0.01409 -0.00381 -2.10302 D13 -2.10504 -0.00012 0.01018 -0.01462 -0.00446 -2.10950 D14 0.00415 -0.00016 0.01094 -0.01796 -0.00702 -0.00287 D15 2.07726 -0.00008 0.01153 -0.01686 -0.00534 2.07192 D16 2.10144 0.00011 0.01112 -0.01358 -0.00247 2.09898 D17 -2.07255 0.00008 0.01188 -0.01692 -0.00504 -2.07758 D18 0.00056 0.00016 0.01247 -0.01582 -0.00335 -0.00279 D19 -3.10346 -0.00021 -0.00516 0.00824 0.00308 -3.10039 D20 1.04188 -0.00033 -0.00503 0.00705 0.00202 1.04390 D21 -0.97835 -0.00034 -0.00460 0.00837 0.00375 -0.97460 D22 -0.97649 -0.00012 -0.00495 0.00535 0.00040 -0.97609 D23 -3.11432 -0.00024 -0.00482 0.00416 -0.00066 -3.11498 D24 1.14862 -0.00026 -0.00439 0.00548 0.00107 1.14970 D25 1.16208 -0.00003 -0.00585 0.00962 0.00376 1.16584 D26 -0.97576 -0.00015 -0.00572 0.00843 0.00271 -0.97305 D27 -2.99600 -0.00016 -0.00529 0.00975 0.00444 -2.99156 D28 -1.01129 0.00088 0.00055 0.00780 0.00834 -1.00296 D29 2.11966 0.00071 0.00298 0.00222 0.00518 2.12485 D30 1.02394 -0.00005 -0.00047 0.00344 0.00298 1.02693 D31 -2.12829 -0.00022 0.00195 -0.00213 -0.00017 -2.12846 D32 3.13888 0.00012 -0.00095 0.00530 0.00434 -3.13996 D33 -0.01335 -0.00005 0.00147 -0.00028 0.00119 -0.01216 D34 1.04552 0.00008 -0.00541 0.00721 0.00181 1.04733 D35 -1.07456 0.00002 -0.00573 0.00895 0.00322 -1.07134 D36 -3.12467 0.00021 -0.00625 0.01118 0.00493 -3.11974 D37 -3.11698 -0.00009 -0.00566 0.00571 0.00006 -3.11692 D38 1.04612 -0.00016 -0.00598 0.00745 0.00147 1.04759 D39 -1.00399 0.00004 -0.00650 0.00968 0.00318 -1.00081 D40 -0.96312 0.00003 -0.00581 0.00908 0.00327 -0.95985 D41 -3.08321 -0.00004 -0.00613 0.01082 0.00468 -3.07853 D42 1.14987 0.00016 -0.00666 0.01305 0.00639 1.15626 D43 -1.04135 -0.00006 -0.00519 0.00667 0.00146 -1.03989 D44 3.10506 -0.00015 -0.00567 0.00648 0.00079 3.10585 D45 0.97535 0.00010 -0.00613 0.01081 0.00467 0.98003 D46 3.11366 0.00023 -0.00454 0.00928 0.00474 3.11840 D47 0.97689 0.00015 -0.00502 0.00909 0.00406 0.98095 D48 -1.15282 0.00040 -0.00548 0.01342 0.00794 -1.14487 D49 0.97551 0.00003 -0.00598 0.00724 0.00127 0.97678 D50 -1.16126 -0.00005 -0.00646 0.00705 0.00059 -1.16067 D51 2.99221 0.00020 -0.00692 0.01139 0.00448 2.99669 D52 -2.12693 -0.00026 0.00168 0.00154 0.00324 -2.12369 D53 1.00472 -0.00041 -0.00098 0.00240 0.00142 1.00615 D54 2.12154 0.00054 0.00238 0.00540 0.00777 2.12931 D55 -1.03000 0.00038 -0.00028 0.00626 0.00595 -1.02404 D56 0.00929 0.00002 0.00100 0.00360 0.00459 0.01388 D57 3.14094 -0.00013 -0.00167 0.00445 0.00278 -3.13946 D58 0.00165 -0.00010 0.00811 -0.01264 -0.00455 -0.00290 D59 2.12267 0.00000 0.00873 -0.01421 -0.00547 2.11719 D60 -2.11216 0.00002 0.00922 -0.01725 -0.00802 -2.12018 D61 -2.12253 0.00011 0.00914 -0.01146 -0.00234 -2.12487 D62 -0.00152 0.00021 0.00976 -0.01302 -0.00326 -0.00478 D63 2.04684 0.00024 0.01025 -0.01607 -0.00582 2.04103 D64 2.12089 -0.00029 0.00779 -0.01575 -0.00798 2.11291 D65 -2.04128 -0.00019 0.00841 -0.01731 -0.00891 -2.05019 D66 0.00708 -0.00017 0.00891 -0.02036 -0.01146 -0.00438 D67 2.07319 0.00049 -0.00248 0.02352 0.02107 2.09426 D68 -1.06849 -0.00024 -0.00213 -0.00170 -0.00380 -1.07229 D69 -2.07322 0.00008 -0.00272 0.02058 0.01786 -2.05536 D70 1.06829 -0.00065 -0.00236 -0.00464 -0.00701 1.06128 D71 -0.00325 0.00051 -0.00136 0.02371 0.02234 0.01910 D72 3.13826 -0.00022 -0.00101 -0.00151 -0.00253 3.13573 D73 -2.08167 -0.00031 -0.01432 0.00875 -0.00560 -2.08727 D74 1.05153 0.00043 0.01458 0.01047 0.02503 1.07656 D75 -0.00910 -0.00020 -0.01416 0.01177 -0.00239 -0.01149 D76 3.12411 0.00053 0.01473 0.01349 0.02823 -3.13085 D77 2.06532 -0.00012 -0.01434 0.01202 -0.00233 2.06299 D78 -1.08466 0.00061 0.01456 0.01374 0.02830 -1.05636 D79 0.00302 0.00009 0.00299 -0.00840 -0.00542 -0.00240 D80 -3.12715 0.00027 0.00038 -0.00240 -0.00202 -3.12917 D81 3.13392 -0.00008 0.00012 -0.00748 -0.00736 3.12656 D82 0.00376 0.00011 -0.00248 -0.00148 -0.00397 -0.00021 D83 0.00741 0.00054 0.01396 0.00283 0.01677 0.02418 D84 -3.12739 -0.00006 -0.00947 0.00145 -0.00803 -3.13543 D85 -0.00242 -0.00066 -0.00766 -0.01720 -0.02485 -0.02727 D86 3.13924 -0.00007 -0.00795 0.00321 -0.00472 3.13452 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.042321 0.001800 NO RMS Displacement 0.006843 0.001200 NO Predicted change in Energy=-1.292676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.349916 0.313838 -0.028796 2 6 0 -2.861183 -0.042619 0.073718 3 6 0 -3.159450 2.519301 0.056343 4 6 0 -4.526339 1.829119 -0.040142 5 1 0 -4.775221 -0.136792 -0.962495 6 1 0 -4.892169 -0.134718 0.841068 7 1 0 -5.039484 2.155637 -0.981153 8 1 0 -5.161078 2.154415 0.822205 9 6 0 -2.130962 0.552482 -1.138251 10 1 0 -1.047971 0.266657 -1.104827 11 6 0 -2.307615 2.091010 -1.147830 12 1 0 -1.317677 2.614804 -1.114453 13 1 0 -3.274696 3.631307 0.074847 14 1 0 -2.718541 -1.150998 0.108187 15 6 0 -2.469988 1.986347 1.282903 16 1 0 -2.157643 2.676375 2.071130 17 6 0 -2.313056 0.651232 1.291095 18 1 0 -1.850073 0.062389 2.087383 19 8 0 -3.166871 1.201316 -3.203733 20 6 0 -2.969503 2.378413 -2.475074 21 8 0 -3.332797 3.407032 -3.020663 22 6 0 -2.714496 0.106911 -2.458138 23 8 0 -2.841359 -0.983785 -2.988811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534242 0.000000 3 C 2.507693 2.579283 0.000000 4 C 1.525558 2.507810 1.534290 0.000000 5 H 1.120600 2.178566 3.271632 2.185745 0.000000 6 H 1.118886 2.173065 3.265260 2.183350 1.807352 7 H 2.185110 3.269569 2.177883 1.120462 2.307685 8 H 2.184012 3.267524 2.173983 1.119086 2.929790 9 C 2.492307 1.535003 2.520560 2.928050 2.738265 10 H 3.473169 2.184572 3.298646 3.959025 3.751722 11 C 2.929431 2.520117 1.535932 2.493651 3.329644 12 H 3.958228 3.294854 2.184494 3.473753 4.421423 13 H 3.488902 3.697125 1.118115 2.197206 4.186433 14 H 2.196792 1.118051 3.697051 3.488729 2.530792 15 C 2.837599 2.394132 1.504609 2.450254 3.855338 16 H 3.846730 3.446383 2.255583 3.284209 4.895764 17 C 2.450458 1.504619 2.393884 2.838702 3.429563 18 H 3.284914 2.255708 3.446159 3.848389 4.230593 19 O 3.502489 3.518878 3.516423 3.500085 3.066018 20 C 3.486012 3.517026 2.542440 2.941829 3.445979 21 O 4.421950 4.658080 3.207192 3.577410 4.344575 22 C 2.935834 2.540506 3.512866 3.477856 2.557915 23 O 3.566687 3.203945 4.652500 4.409789 2.926291 6 7 8 9 10 6 H 0.000000 7 H 2.930515 0.000000 8 H 2.304951 1.807453 0.000000 9 C 3.466152 3.324798 3.948567 0.000000 10 H 4.327293 4.417659 4.918814 1.120572 0.000000 11 C 3.948354 2.737711 3.468041 1.548666 2.217389 12 H 4.915377 3.752393 4.328318 2.217019 2.363605 13 H 4.169683 2.531248 2.509619 3.501272 4.203666 14 H 2.508903 4.184169 4.171518 2.191050 2.504387 15 C 3.249783 3.428836 2.735408 2.834236 3.268137 16 H 4.110100 4.229965 3.294371 3.848605 4.138214 17 C 2.733507 3.854835 3.254327 2.438161 2.736563 18 H 3.293402 4.895911 4.115824 3.274722 3.297772 19 O 4.595873 3.058965 4.592758 2.400064 3.125497 20 C 4.583587 2.562470 3.965504 2.413353 3.166919 21 O 5.467047 2.939111 4.436135 3.624409 4.330452 22 C 3.960481 3.432832 4.575881 1.510347 2.152737 23 O 4.426591 4.326478 5.454653 2.507858 2.886042 11 12 13 14 15 11 C 0.000000 12 H 1.120470 0.000000 13 H 2.191507 2.505522 0.000000 14 H 3.501008 4.199826 4.814651 0.000000 15 C 2.438397 2.733147 2.193820 3.359266 0.000000 16 H 3.275187 3.295038 2.478880 4.337803 1.093161 17 C 2.832198 3.260837 3.359294 2.193563 1.344332 18 H 3.845940 4.129168 4.337860 2.478661 2.175569 19 O 2.399294 3.127708 4.082349 4.086955 4.607800 20 C 1.510719 2.153068 2.857444 4.380978 3.811249 21 O 2.508070 2.884783 3.104168 5.562612 4.613401 22 C 2.412283 3.169562 4.376210 2.858038 4.193740 23 O 3.623321 4.334129 5.556335 3.103940 5.216046 16 17 18 19 20 16 H 0.000000 17 C 2.175733 0.000000 18 H 2.632069 1.093236 0.000000 19 O 5.569427 4.608152 5.570190 0.000000 20 C 4.627728 4.195010 5.237663 1.398376 0.000000 21 O 5.276476 5.217812 6.283092 2.219511 1.219715 22 C 5.237032 3.809749 4.627200 1.399385 2.285835 23 O 6.282296 4.611938 5.276824 2.219644 3.403634 21 22 23 21 O 0.000000 22 C 3.404340 0.000000 23 O 4.418348 1.219559 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 1.027544 -0.767115 1.401637 2 6 0 1.125321 -1.287641 -0.038291 3 6 0 1.118894 1.291611 -0.027289 4 6 0 1.022675 0.758422 1.408154 5 1 0 0.092991 -1.163597 1.876143 6 1 0 1.896803 -1.156149 1.988958 7 1 0 0.084124 1.144060 1.883379 8 1 0 1.887727 1.148751 2.001180 9 6 0 -0.085867 -0.772467 -0.828135 10 1 0 -0.055995 -1.177306 -1.872595 11 6 0 -0.088877 0.776190 -0.823982 12 1 0 -0.055595 1.186291 -1.866174 13 1 0 1.142119 2.409445 -0.036689 14 1 0 1.155024 -2.405148 -0.056613 15 6 0 2.341771 0.679970 -0.655236 16 1 0 3.132066 1.327559 -1.043902 17 6 0 2.344254 -0.664340 -0.662451 18 1 0 3.137142 -1.304466 -1.058345 19 8 0 -2.146422 -0.003518 0.132665 20 6 0 -1.413483 1.141166 -0.195903 21 8 0 -1.954130 2.206157 0.051484 22 6 0 -1.406234 -1.144658 -0.196270 23 8 0 -1.940998 -2.212172 0.052258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964619 0.9043176 0.6748205 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 475.4719554341 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002353 0.000554 -0.001991 Ang= -0.36 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) = -0.159899106082 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9966 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 -0.000575692 0.000140442 0.000201652 2 6 0.000352571 0.000013879 0.000714042 3 6 0.000414813 -0.000000285 0.000381821 4 6 -0.000393650 -0.000204659 -0.000011297 5 1 -0.000134323 0.000040676 -0.000046957 6 1 -0.000271495 -0.000004007 0.000138566 7 1 -0.000221399 -0.000009317 -0.000117404 8 1 -0.000099710 -0.000123953 0.000040969 9 6 0.000084678 0.000059592 -0.000228135 10 1 0.000306698 0.000001608 -0.000045899 11 6 0.000009484 0.000308644 0.000156397 12 1 0.000339037 0.000122141 -0.000071167 13 1 0.000052557 0.000023351 0.000113246 14 1 0.000089219 -0.000084503 0.000106407 15 6 0.000070385 -0.000237845 -0.000141724 16 1 0.000015959 -0.000012750 -0.000060178 17 6 -0.000205150 0.000201936 0.000125820 18 1 -0.000021914 0.000012264 -0.000101097 19 8 -0.000008765 -0.000491741 0.000548302 20 6 0.000349438 -0.000237229 -0.000131963 21 8 -0.000265043 0.000250668 -0.000278140 22 6 0.000420585 0.000737992 -0.000941971 23 8 -0.000308283 -0.000506904 -0.000351292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941971 RMS 0.000280531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025061 RMS 0.000196378 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.07D-04 DEPred=-1.29D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4012D-01 Trust test= 8.27D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00578 0.00682 0.00852 0.01167 Eigenvalues --- 0.01678 0.01966 0.02073 0.02910 0.03068 Eigenvalues --- 0.03349 0.03882 0.04365 0.04574 0.04797 Eigenvalues --- 0.04962 0.05069 0.05113 0.05339 0.05612 Eigenvalues --- 0.05710 0.06516 0.07607 0.07868 0.08056 Eigenvalues --- 0.08081 0.08717 0.08849 0.09341 0.10648 Eigenvalues --- 0.12227 0.15697 0.15992 0.16101 0.19018 Eigenvalues --- 0.20615 0.22874 0.24345 0.24965 0.25485 Eigenvalues --- 0.26024 0.26666 0.27685 0.28365 0.29544 Eigenvalues --- 0.30523 0.31901 0.35227 0.36712 0.36946 Eigenvalues --- 0.37100 0.37153 0.37228 0.37230 0.37230 Eigenvalues --- 0.37232 0.37250 0.37492 0.42320 0.46815 Eigenvalues --- 0.55147 0.80549 1.04970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.03199462D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80655 0.14717 0.04628 Iteration 1 RMS(Cart)= 0.00323935 RMS(Int)= 0.00001102 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89930 0.00089 0.00026 0.00151 0.00177 2.90107 R2 2.88289 -0.00015 0.00018 -0.00103 -0.00085 2.88204 R3 2.11763 0.00007 0.00022 0.00012 0.00034 2.11797 R4 2.11439 0.00024 0.00004 0.00058 0.00062 2.11501 R5 2.90074 0.00103 0.00127 0.00135 0.00261 2.90335 R6 2.11281 0.00010 0.00013 0.00021 0.00035 2.11316 R7 2.84332 -0.00012 -0.00079 0.00021 -0.00059 2.84273 R8 2.89939 0.00077 0.00125 0.00029 0.00155 2.90093 R9 2.90249 0.00050 0.00010 0.00039 0.00049 2.90298 R10 2.11293 0.00002 0.00014 0.00003 0.00017 2.11310 R11 2.84330 -0.00012 -0.00082 0.00034 -0.00048 2.84282 R12 2.11737 0.00020 0.00038 0.00007 0.00044 2.11781 R13 2.11477 0.00005 0.00030 -0.00002 0.00028 2.11504 R14 2.11757 0.00029 -0.00020 0.00106 0.00085 2.11843 R15 2.92655 0.00024 -0.00064 0.00178 0.00115 2.92771 R16 2.85414 0.00070 -0.00052 0.00220 0.00169 2.85583 R17 2.11738 0.00035 0.00004 0.00088 0.00092 2.11830 R18 2.85485 0.00029 0.00007 0.00055 0.00061 2.85546 R19 2.06577 -0.00005 0.00000 0.00002 0.00002 2.06579 R20 2.54042 -0.00029 -0.00072 0.00019 -0.00054 2.53987 R21 2.06592 -0.00009 0.00002 -0.00010 -0.00007 2.06584 R22 2.64255 0.00003 -0.00086 0.00075 -0.00012 2.64243 R23 2.64445 -0.00062 -0.00083 -0.00093 -0.00177 2.64268 R24 2.30493 0.00041 -0.00001 0.00024 0.00024 2.30516 R25 2.30463 0.00064 -0.00015 0.00069 0.00054 2.30517 A1 1.92142 -0.00011 -0.00040 0.00013 -0.00026 1.92116 A2 1.90765 0.00011 -0.00022 0.00076 0.00054 1.90819 A3 1.90199 0.00015 0.00031 0.00105 0.00136 1.90335 A4 1.92766 -0.00004 0.00000 -0.00089 -0.00090 1.92676 A5 1.92616 -0.00006 0.00031 -0.00075 -0.00045 1.92571 A6 1.87824 -0.00004 0.00001 -0.00026 -0.00024 1.87800 A7 1.89523 0.00025 0.00093 0.00011 0.00104 1.89627 A8 1.93497 -0.00003 -0.00016 0.00054 0.00038 1.93535 A9 1.87592 -0.00010 0.00007 -0.00044 -0.00037 1.87555 A10 1.92622 -0.00006 0.00025 -0.00041 -0.00016 1.92606 A11 1.86162 -0.00005 -0.00053 0.00048 -0.00005 1.86157 A12 1.96680 0.00000 -0.00052 -0.00027 -0.00079 1.96601 A13 1.89584 0.00029 0.00077 -0.00009 0.00069 1.89653 A14 1.93542 -0.00005 0.00013 -0.00019 -0.00007 1.93535 A15 1.87566 -0.00009 -0.00051 0.00083 0.00031 1.87597 A16 1.92566 -0.00010 -0.00024 0.00024 0.00000 1.92566 A17 1.86106 -0.00005 0.00020 -0.00029 -0.00009 1.86098 A18 1.96711 0.00001 -0.00031 -0.00048 -0.00079 1.96631 A19 1.92124 -0.00003 -0.00026 0.00012 -0.00013 1.92111 A20 1.92694 0.00000 0.00009 -0.00005 0.00003 1.92697 A21 1.92686 -0.00014 -0.00052 -0.00067 -0.00119 1.92567 A22 1.90682 0.00009 0.00060 0.00047 0.00107 1.90788 A23 1.90296 0.00010 0.00006 0.00046 0.00051 1.90347 A24 1.87832 -0.00003 0.00004 -0.00031 -0.00027 1.87805 A25 1.91487 0.00004 0.00048 -0.00033 0.00015 1.91501 A26 1.91322 -0.00023 -0.00026 -0.00056 -0.00082 1.91240 A27 1.97341 0.00031 0.00060 0.00110 0.00169 1.97509 A28 1.94317 0.00002 -0.00030 -0.00058 -0.00089 1.94228 A29 1.90098 -0.00013 -0.00061 0.00023 -0.00038 1.90060 A30 1.81688 -0.00001 0.00005 0.00017 0.00023 1.81710 A31 1.91286 -0.00002 -0.00008 -0.00020 -0.00027 1.91260 A32 1.91377 -0.00003 0.00038 0.00015 0.00052 1.91429 A33 1.97441 0.00021 -0.00056 0.00134 0.00077 1.97519 A34 1.94277 0.00003 -0.00019 0.00000 -0.00019 1.94258 A35 1.81771 -0.00017 -0.00034 -0.00041 -0.00074 1.81697 A36 1.90109 -0.00003 0.00074 -0.00090 -0.00016 1.90093 A37 2.08880 -0.00007 -0.00002 -0.00030 -0.00033 2.08847 A38 1.99352 0.00011 -0.00005 0.00023 0.00019 1.99371 A39 2.20080 -0.00004 0.00006 0.00005 0.00012 2.20092 A40 1.99383 0.00006 0.00017 -0.00028 -0.00011 1.99373 A41 2.08888 -0.00008 -0.00004 -0.00026 -0.00031 2.08858 A42 2.20038 0.00002 -0.00012 0.00058 0.00046 2.20083 A43 1.91246 0.00031 -0.00006 0.00126 0.00120 1.91365 A44 1.93852 -0.00001 0.00012 -0.00015 0.00004 1.93855 A45 2.32391 0.00020 -0.00001 0.00104 0.00110 2.32501 A46 2.02057 -0.00019 -0.00030 -0.00085 -0.00108 2.01948 A47 1.93884 -0.00013 0.00017 -0.00082 -0.00062 1.93823 A48 2.32443 0.00028 0.00007 0.00138 0.00146 2.32589 A49 2.01968 -0.00015 -0.00020 -0.00059 -0.00079 2.01889 D1 -1.04675 0.00002 -0.00109 0.00006 -0.00104 -1.04779 D2 3.11749 -0.00005 -0.00191 0.00016 -0.00176 3.11574 D3 0.96091 0.00004 -0.00121 0.00044 -0.00077 0.96014 D4 1.07347 -0.00002 -0.00149 -0.00048 -0.00197 1.07150 D5 -1.04547 -0.00010 -0.00231 -0.00038 -0.00269 -1.04816 D6 3.08113 -0.00001 -0.00161 -0.00010 -0.00170 3.07943 D7 3.12169 0.00007 -0.00142 0.00024 -0.00118 3.12050 D8 1.00275 0.00000 -0.00224 0.00034 -0.00190 1.00085 D9 -1.15384 0.00008 -0.00154 0.00062 -0.00091 -1.15475 D10 -0.00125 -0.00003 0.00227 -0.00025 0.00202 0.00077 D11 2.10537 0.00007 0.00291 0.00038 0.00329 2.10866 D12 -2.10302 -0.00005 0.00270 -0.00046 0.00223 -2.10079 D13 -2.10950 -0.00007 0.00280 -0.00070 0.00210 -2.10739 D14 -0.00287 0.00003 0.00344 -0.00007 0.00337 0.00050 D15 2.07192 -0.00009 0.00323 -0.00091 0.00232 2.07423 D16 2.09898 0.00004 0.00259 0.00066 0.00325 2.10223 D17 -2.07758 0.00014 0.00324 0.00128 0.00452 -2.07306 D18 -0.00279 0.00003 0.00302 0.00044 0.00346 0.00067 D19 -3.10039 -0.00009 -0.00158 -0.00211 -0.00369 -3.10408 D20 1.04390 0.00001 -0.00135 -0.00080 -0.00215 1.04176 D21 -0.97460 -0.00001 -0.00160 -0.00131 -0.00292 -0.97752 D22 -0.97609 0.00000 -0.00102 -0.00163 -0.00265 -0.97874 D23 -3.11498 0.00010 -0.00079 -0.00032 -0.00111 -3.11609 D24 1.14970 0.00008 -0.00104 -0.00082 -0.00188 1.14782 D25 1.16584 -0.00007 -0.00184 -0.00190 -0.00374 1.16210 D26 -0.97305 0.00003 -0.00161 -0.00059 -0.00220 -0.97525 D27 -2.99156 0.00001 -0.00187 -0.00109 -0.00297 -2.99453 D28 -1.00296 -0.00013 -0.00151 -0.00152 -0.00303 -1.00599 D29 2.12485 -0.00010 -0.00044 0.00133 0.00089 2.12573 D30 1.02693 0.00008 -0.00067 -0.00137 -0.00203 1.02489 D31 -2.12846 0.00011 0.00040 0.00148 0.00188 -2.12657 D32 -3.13996 -0.00002 -0.00102 -0.00172 -0.00274 3.14048 D33 -0.01216 0.00001 0.00005 0.00113 0.00117 -0.01098 D34 1.04733 0.00008 -0.00138 0.00083 -0.00054 1.04679 D35 -1.07134 0.00003 -0.00171 0.00052 -0.00119 -1.07253 D36 -3.11974 -0.00004 -0.00215 0.00037 -0.00177 -3.12150 D37 -3.11692 0.00011 -0.00109 0.00095 -0.00013 -3.11706 D38 1.04759 0.00007 -0.00142 0.00065 -0.00078 1.04681 D39 -1.00081 -0.00001 -0.00185 0.00050 -0.00136 -1.00216 D40 -0.95985 0.00004 -0.00174 0.00079 -0.00095 -0.96080 D41 -3.07853 -0.00001 -0.00207 0.00048 -0.00159 -3.08012 D42 1.15626 -0.00008 -0.00250 0.00033 -0.00217 1.15409 D43 -1.03989 0.00003 -0.00127 -0.00094 -0.00222 -1.04211 D44 3.10585 0.00002 -0.00123 -0.00091 -0.00215 3.10370 D45 0.98003 -0.00007 -0.00207 -0.00078 -0.00285 0.97718 D46 3.11840 -0.00004 -0.00178 -0.00080 -0.00258 3.11582 D47 0.98095 -0.00004 -0.00174 -0.00077 -0.00251 0.97844 D48 -1.14487 -0.00013 -0.00258 -0.00063 -0.00321 -1.14808 D49 0.97678 0.00004 -0.00138 -0.00018 -0.00156 0.97522 D50 -1.16067 0.00004 -0.00134 -0.00014 -0.00149 -1.16216 D51 2.99669 -0.00005 -0.00218 -0.00001 -0.00219 2.99450 D52 -2.12369 0.00009 -0.00031 -0.00051 -0.00081 -2.12451 D53 1.00615 0.00006 -0.00046 -0.00208 -0.00254 1.00360 D54 2.12931 -0.00018 -0.00105 -0.00067 -0.00172 2.12758 D55 -1.02404 -0.00020 -0.00121 -0.00224 -0.00345 -1.02749 D56 0.01388 -0.00002 -0.00070 -0.00049 -0.00118 0.01270 D57 -3.13946 -0.00005 -0.00086 -0.00206 -0.00291 3.14081 D58 -0.00290 -0.00005 0.00242 0.00081 0.00323 0.00033 D59 2.11719 -0.00008 0.00272 0.00086 0.00358 2.12077 D60 -2.12018 -0.00019 0.00331 -0.00044 0.00288 -2.11730 D61 -2.12487 0.00005 0.00219 0.00199 0.00418 -2.12069 D62 -0.00478 0.00002 0.00249 0.00204 0.00453 -0.00025 D63 2.04103 -0.00009 0.00308 0.00074 0.00383 2.04486 D64 2.11291 0.00019 0.00303 0.00191 0.00493 2.11784 D65 -2.05019 0.00016 0.00333 0.00196 0.00528 -2.04491 D66 -0.00438 0.00005 0.00391 0.00066 0.00458 0.00020 D67 2.09426 -0.00023 -0.00455 -0.00144 -0.00598 2.08828 D68 -1.07229 -0.00001 0.00033 -0.00319 -0.00285 -1.07514 D69 -2.05536 -0.00006 -0.00397 -0.00096 -0.00493 -2.06028 D70 1.06128 0.00015 0.00091 -0.00270 -0.00180 1.05948 D71 0.01910 -0.00010 -0.00458 -0.00144 -0.00602 0.01308 D72 3.13573 0.00011 0.00030 -0.00319 -0.00289 3.13284 D73 -2.08727 0.00004 -0.00164 0.00009 -0.00156 -2.08883 D74 1.07656 -0.00002 -0.00207 -0.00283 -0.00490 1.07166 D75 -0.01149 0.00002 -0.00223 0.00029 -0.00194 -0.01343 D76 -3.13085 -0.00005 -0.00266 -0.00263 -0.00528 -3.13613 D77 2.06299 -0.00005 -0.00228 -0.00035 -0.00263 2.06036 D78 -1.05636 -0.00011 -0.00270 -0.00327 -0.00597 -1.06233 D79 -0.00240 0.00003 0.00162 0.00263 0.00425 0.00185 D80 -3.12917 0.00000 0.00046 -0.00042 0.00004 -3.12913 D81 3.12656 0.00000 0.00145 0.00094 0.00238 3.12894 D82 -0.00021 -0.00003 0.00029 -0.00211 -0.00182 -0.00203 D83 0.02418 -0.00008 -0.00059 -0.00120 -0.00179 0.02239 D84 -3.13543 -0.00002 -0.00025 0.00119 0.00094 -3.13449 D85 -0.02727 0.00012 0.00335 0.00168 0.00503 -0.02224 D86 3.13452 -0.00007 -0.00060 0.00306 0.00246 3.13699 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.019378 0.001800 NO RMS Displacement 0.003241 0.001200 NO Predicted change in Energy=-1.078802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352149 0.315497 -0.028736 2 6 0 -2.862821 -0.042427 0.074060 3 6 0 -3.158423 2.519394 0.056937 4 6 0 -4.526985 1.830522 -0.038205 5 1 0 -4.777744 -0.132645 -0.963715 6 1 0 -4.896619 -0.133431 0.839974 7 1 0 -5.042546 2.158530 -0.977654 8 1 0 -5.160066 2.154353 0.826101 9 6 0 -2.129820 0.552328 -1.138152 10 1 0 -1.046010 0.268216 -1.101655 11 6 0 -2.307738 2.091321 -1.148455 12 1 0 -1.317619 2.615934 -1.117114 13 1 0 -3.272432 3.631595 0.076663 14 1 0 -2.720703 -1.151042 0.109047 15 6 0 -2.467966 1.985702 1.282303 16 1 0 -2.153275 2.675698 2.069636 17 6 0 -2.315088 0.650415 1.291804 18 1 0 -1.852235 0.060759 2.087515 19 8 0 -3.165851 1.198551 -3.203796 20 6 0 -2.971336 2.376407 -2.475715 21 8 0 -3.340949 3.402903 -3.021336 22 6 0 -2.708610 0.105622 -2.460766 23 8 0 -2.831104 -0.984531 -2.994229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535178 0.000000 3 C 2.507883 2.578876 0.000000 4 C 1.525108 2.507984 1.535108 0.000000 5 H 1.120781 2.179919 3.270663 2.184828 0.000000 6 H 1.119215 2.175141 3.266795 2.182873 1.807603 7 H 2.184918 3.271318 2.179569 1.120696 2.306469 8 H 2.182858 3.266304 2.175187 1.119233 2.929159 9 C 2.495123 1.536387 2.521033 2.930881 2.740642 10 H 3.476196 2.186231 3.297336 3.960923 3.755736 11 C 2.930347 2.521020 1.536191 2.495141 3.328826 12 H 3.960423 3.297489 2.185470 3.475766 4.421616 13 H 3.489040 3.696786 1.118203 2.197945 4.185433 14 H 2.198030 1.118234 3.696811 3.489134 2.533647 15 C 2.838759 2.393547 1.504354 2.450996 3.855784 16 H 3.848215 3.445864 2.255152 3.285090 4.896514 17 C 2.450635 1.504308 2.393574 2.837968 3.430048 18 H 3.285267 2.255201 3.445905 3.847730 4.231550 19 O 3.502583 3.517981 3.518104 3.503290 3.064024 20 C 3.484494 3.516232 2.543575 2.942702 3.441598 21 O 4.417041 4.656220 3.207751 3.574652 4.335699 22 C 2.942794 2.543825 3.516740 3.485767 2.565005 23 O 3.577401 3.209823 4.657707 4.420250 2.939065 6 7 8 9 10 6 H 0.000000 7 H 2.928849 0.000000 8 H 2.302945 1.807585 0.000000 9 C 3.469643 3.330108 3.950590 0.000000 10 H 4.331100 4.422778 4.919269 1.121025 0.000000 11 C 3.950402 2.740960 3.469671 1.549277 2.217625 12 H 4.919192 3.755496 4.330536 2.217788 2.363428 13 H 4.170857 2.532747 2.511386 3.501888 4.202107 14 H 2.510855 4.186304 4.170167 2.192286 2.506928 15 C 3.253419 3.430123 2.735684 2.833285 3.264195 16 H 4.114512 4.230996 3.295295 3.846967 4.132686 17 C 2.735483 3.855371 3.251555 2.438982 2.735924 18 H 3.295806 4.896324 4.112912 3.274694 3.296034 19 O 4.595847 3.065820 4.596794 2.399551 3.127018 20 C 4.582554 2.565457 3.967598 2.413397 3.168500 21 O 5.462187 2.936074 4.435181 3.624774 4.333380 22 C 3.967293 3.444026 4.583714 1.511242 2.153569 23 O 4.437549 4.340032 5.465490 2.509732 2.887520 11 12 13 14 15 11 C 0.000000 12 H 1.120954 0.000000 13 H 2.191801 2.505586 0.000000 14 H 3.502109 4.202645 4.814464 0.000000 15 C 2.438322 2.734538 2.193103 3.358506 0.000000 16 H 3.274365 3.295037 2.477538 4.337029 1.093169 17 C 2.833925 3.265134 3.358647 2.192871 1.344043 18 H 3.847359 4.133326 4.337205 2.477304 2.175521 19 O 2.399546 3.127168 4.085642 4.085789 4.607791 20 C 1.511044 2.153590 2.860208 4.380264 3.811658 21 O 2.509074 2.887775 3.107184 5.560793 4.614311 22 C 2.413682 3.168900 4.380517 2.860645 4.195615 23 O 3.625142 4.333307 5.561813 3.109701 5.219471 16 17 18 19 20 16 H 0.000000 17 C 2.175541 0.000000 18 H 2.632270 1.093198 0.000000 19 O 5.569233 4.608109 5.569392 0.000000 20 C 4.628068 4.195702 5.238099 1.398314 0.000000 21 O 5.278010 5.218406 6.283832 2.218810 1.219840 22 C 5.238152 3.812276 4.628418 1.398447 2.285982 23 O 6.284859 4.616211 5.279673 2.218517 3.403590 21 22 23 21 O 0.000000 22 C 3.403844 0.000000 23 O 4.417041 1.219844 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 1.026773 -0.762087 1.406236 2 6 0 1.122321 -1.290078 -0.032120 3 6 0 1.123800 1.288797 -0.033882 4 6 0 1.028306 0.763021 1.405214 5 1 0 0.090099 -1.151411 1.882908 6 1 0 1.894112 -1.151499 1.996764 7 1 0 0.092798 1.155056 1.881756 8 1 0 1.896850 1.151443 1.994656 9 6 0 -0.088110 -0.775075 -0.825916 10 1 0 -0.057049 -1.182513 -1.869815 11 6 0 -0.087237 0.774202 -0.826639 12 1 0 -0.055459 1.180915 -1.870724 13 1 0 1.151555 2.406554 -0.048942 14 1 0 1.149212 -2.407908 -0.045526 15 6 0 2.343238 0.670226 -0.661118 16 1 0 3.134293 1.313638 -1.055163 17 6 0 2.343047 -0.673815 -0.659011 18 1 0 3.133186 -1.318631 -1.052678 19 8 0 -2.145916 0.001180 0.133619 20 6 0 -1.410365 1.143469 -0.197171 21 8 0 -1.947710 2.209646 0.052903 22 6 0 -1.411907 -1.142512 -0.196310 23 8 0 -1.952473 -2.207393 0.052361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963022 0.9031361 0.6744033 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 475.3751493192 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001337 -0.000233 0.001418 Ang= 0.22 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) = -0.159908518622 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9966 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 -0.000005763 -0.000217356 -0.000038165 2 6 -0.000024341 -0.000015136 -0.000124002 3 6 0.000075230 0.000029483 -0.000073021 4 6 -0.000010597 0.000186316 0.000021071 5 1 0.000044441 -0.000017551 0.000059368 6 1 0.000017084 -0.000006339 -0.000021323 7 1 -0.000004663 0.000021048 0.000013684 8 1 0.000026580 0.000012180 -0.000028885 9 6 -0.000179783 -0.000158159 0.000024325 10 1 -0.000070662 -0.000001528 0.000010648 11 6 -0.000085440 -0.000028047 -0.000057496 12 1 0.000012073 -0.000028458 -0.000035138 13 1 0.000001033 -0.000044291 0.000040501 14 1 0.000000990 0.000076405 -0.000009253 15 6 -0.000200718 0.000060384 0.000129987 16 1 0.000022362 -0.000012307 -0.000031033 17 6 0.000257619 -0.000027620 -0.000077220 18 1 -0.000063460 0.000012157 -0.000013161 19 8 -0.000046051 -0.000001401 -0.000050027 20 6 0.000035848 0.000003078 0.000170199 21 8 -0.000019093 0.000111864 -0.000075792 22 6 0.000262552 0.000157393 0.000073300 23 8 -0.000045241 -0.000112115 0.000091432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262552 RMS 0.000087028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220431 RMS 0.000041030 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -9.41D-06 DEPred=-1.08D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 4.0363D+00 8.3947D-02 Trust test= 8.72D-01 RLast= 2.80D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00587 0.00678 0.00855 0.01163 Eigenvalues --- 0.01723 0.02065 0.02118 0.02890 0.03069 Eigenvalues --- 0.03341 0.03879 0.04420 0.04562 0.04784 Eigenvalues --- 0.04955 0.05072 0.05093 0.05344 0.05611 Eigenvalues --- 0.05715 0.06522 0.07608 0.07883 0.08064 Eigenvalues --- 0.08103 0.08641 0.08779 0.09329 0.10640 Eigenvalues --- 0.12205 0.15689 0.15990 0.16155 0.19035 Eigenvalues --- 0.20773 0.23009 0.24539 0.25139 0.25531 Eigenvalues --- 0.25995 0.26486 0.27683 0.28914 0.29821 Eigenvalues --- 0.30484 0.32725 0.35082 0.36702 0.37007 Eigenvalues --- 0.37079 0.37131 0.37193 0.37230 0.37230 Eigenvalues --- 0.37233 0.37243 0.37788 0.43127 0.47545 Eigenvalues --- 0.55217 0.80649 1.03049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.99753044D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81094 0.14690 0.03244 0.00973 Iteration 1 RMS(Cart)= 0.00050358 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90107 -0.00006 -0.00028 0.00026 -0.00002 2.90105 R2 2.88204 0.00020 0.00020 0.00043 0.00063 2.88266 R3 2.11797 -0.00006 -0.00002 -0.00020 -0.00022 2.11775 R4 2.11501 -0.00002 -0.00011 0.00004 -0.00007 2.11494 R5 2.90335 -0.00017 -0.00022 -0.00032 -0.00054 2.90281 R6 2.11316 -0.00008 -0.00004 -0.00019 -0.00023 2.11293 R7 2.84273 0.00001 -0.00006 0.00009 0.00003 2.84276 R8 2.90093 -0.00003 -0.00002 0.00002 0.00001 2.90094 R9 2.90298 -0.00002 -0.00007 0.00011 0.00004 2.90302 R10 2.11310 -0.00004 0.00000 -0.00017 -0.00017 2.11292 R11 2.84282 -0.00001 -0.00009 0.00005 -0.00004 2.84278 R12 2.11781 0.00000 0.00000 -0.00005 -0.00005 2.11776 R13 2.11504 -0.00003 0.00001 -0.00016 -0.00015 2.11490 R14 2.11843 -0.00007 -0.00021 0.00004 -0.00017 2.11826 R15 2.92771 0.00003 -0.00036 0.00027 -0.00009 2.92762 R16 2.85583 -0.00022 -0.00044 -0.00012 -0.00055 2.85528 R17 2.11830 0.00000 -0.00017 0.00011 -0.00005 2.11825 R18 2.85546 -0.00006 -0.00010 -0.00003 -0.00014 2.85532 R19 2.06579 -0.00002 0.00000 -0.00010 -0.00010 2.06569 R20 2.53987 0.00003 -0.00006 0.00010 0.00004 2.53991 R21 2.06584 -0.00004 0.00002 -0.00017 -0.00015 2.06569 R22 2.64243 0.00007 -0.00016 0.00036 0.00019 2.64262 R23 2.64268 0.00008 0.00015 -0.00008 0.00007 2.64276 R24 2.30516 0.00013 -0.00005 0.00022 0.00018 2.30534 R25 2.30517 0.00006 -0.00014 0.00025 0.00011 2.30529 A1 1.92116 -0.00003 -0.00004 -0.00011 -0.00015 1.92101 A2 1.90819 -0.00002 -0.00015 -0.00012 -0.00026 1.90792 A3 1.90335 0.00001 -0.00019 0.00030 0.00011 1.90346 A4 1.92676 0.00004 0.00017 0.00013 0.00030 1.92706 A5 1.92571 0.00002 0.00015 -0.00012 0.00003 1.92574 A6 1.87800 -0.00001 0.00005 -0.00008 -0.00003 1.87797 A7 1.89627 0.00002 0.00001 0.00022 0.00023 1.89650 A8 1.93535 -0.00001 -0.00011 0.00020 0.00009 1.93545 A9 1.87555 0.00003 0.00008 0.00026 0.00034 1.87589 A10 1.92606 -0.00001 0.00008 -0.00025 -0.00017 1.92589 A11 1.86157 -0.00002 -0.00010 -0.00028 -0.00038 1.86119 A12 1.96601 0.00000 0.00004 -0.00014 -0.00010 1.96591 A13 1.89653 -0.00002 0.00004 -0.00003 0.00001 1.89654 A14 1.93535 -0.00001 0.00004 -0.00009 -0.00005 1.93530 A15 1.87597 0.00001 -0.00017 -0.00014 -0.00031 1.87567 A16 1.92566 0.00003 -0.00005 0.00038 0.00032 1.92599 A17 1.86098 0.00000 0.00006 0.00030 0.00036 1.86134 A18 1.96631 -0.00002 0.00008 -0.00041 -0.00033 1.96599 A19 1.92111 -0.00002 -0.00003 -0.00007 -0.00010 1.92100 A20 1.92697 0.00002 0.00001 0.00017 0.00018 1.92715 A21 1.92567 0.00002 0.00011 -0.00010 0.00001 1.92568 A22 1.90788 0.00000 -0.00007 0.00025 0.00017 1.90806 A23 1.90347 -0.00001 -0.00008 -0.00012 -0.00020 1.90327 A24 1.87805 -0.00001 0.00006 -0.00012 -0.00006 1.87799 A25 1.91501 -0.00003 0.00008 -0.00048 -0.00040 1.91461 A26 1.91240 0.00004 0.00010 0.00003 0.00013 1.91253 A27 1.97509 -0.00001 -0.00019 0.00050 0.00031 1.97540 A28 1.94228 0.00000 0.00010 -0.00010 0.00000 1.94229 A29 1.90060 -0.00001 -0.00006 0.00001 -0.00005 1.90054 A30 1.81710 0.00000 -0.00003 0.00007 0.00004 1.81715 A31 1.91260 -0.00002 0.00003 -0.00009 -0.00006 1.91254 A32 1.91429 0.00002 -0.00002 0.00034 0.00032 1.91461 A33 1.97519 0.00000 -0.00027 0.00037 0.00010 1.97528 A34 1.94258 -0.00002 -0.00001 -0.00026 -0.00027 1.94231 A35 1.81697 0.00004 0.00007 0.00000 0.00007 1.81703 A36 1.90093 -0.00002 0.00019 -0.00038 -0.00019 1.90074 A37 2.08847 0.00001 0.00006 0.00002 0.00008 2.08855 A38 1.99371 -0.00001 -0.00005 0.00002 -0.00003 1.99368 A39 2.20092 0.00000 -0.00001 -0.00002 -0.00003 2.20089 A40 1.99373 0.00001 0.00006 -0.00007 -0.00001 1.99372 A41 2.08858 -0.00001 0.00005 -0.00006 -0.00001 2.08856 A42 2.20083 0.00000 -0.00011 0.00011 0.00000 2.20083 A43 1.91365 -0.00003 -0.00024 0.00013 -0.00011 1.91354 A44 1.93855 -0.00005 0.00002 -0.00015 -0.00012 1.93844 A45 2.32501 0.00003 -0.00021 0.00018 -0.00002 2.32500 A46 2.01948 0.00002 0.00014 -0.00003 0.00012 2.01961 A47 1.93823 0.00004 0.00016 -0.00005 0.00011 1.93834 A48 2.32589 -0.00014 -0.00026 -0.00025 -0.00051 2.32538 A49 2.01889 0.00010 0.00011 0.00033 0.00044 2.01933 D1 -1.04779 0.00000 -0.00003 0.00040 0.00036 -1.04743 D2 3.11574 0.00000 -0.00008 0.00044 0.00036 3.11610 D3 0.96014 0.00000 -0.00011 0.00031 0.00021 0.96035 D4 1.07150 0.00001 0.00006 0.00042 0.00047 1.07197 D5 -1.04816 0.00002 0.00002 0.00046 0.00047 -1.04769 D6 3.07943 0.00001 -0.00002 0.00033 0.00032 3.07975 D7 3.12050 -0.00001 -0.00008 0.00042 0.00035 3.12085 D8 1.00085 0.00000 -0.00012 0.00047 0.00035 1.00119 D9 -1.15475 -0.00001 -0.00015 0.00034 0.00019 -1.15456 D10 0.00077 -0.00001 0.00010 -0.00066 -0.00056 0.00021 D11 2.10866 -0.00001 0.00000 -0.00030 -0.00030 2.10837 D12 -2.10079 0.00000 0.00015 -0.00041 -0.00025 -2.10104 D13 -2.10739 0.00001 0.00020 -0.00053 -0.00033 -2.10773 D14 0.00050 0.00001 0.00010 -0.00016 -0.00007 0.00043 D15 2.07423 0.00002 0.00025 -0.00027 -0.00002 2.07421 D16 2.10223 -0.00001 -0.00007 -0.00044 -0.00050 2.10173 D17 -2.07306 -0.00001 -0.00017 -0.00007 -0.00024 -2.07330 D18 0.00067 0.00000 -0.00001 -0.00018 -0.00019 0.00048 D19 -3.10408 0.00003 0.00036 -0.00033 0.00003 -3.10405 D20 1.04176 0.00002 0.00012 0.00008 0.00021 1.04196 D21 -0.97752 0.00000 0.00021 -0.00032 -0.00012 -0.97764 D22 -0.97874 0.00002 0.00029 -0.00010 0.00019 -0.97855 D23 -3.11609 0.00002 0.00004 0.00032 0.00036 -3.11572 D24 1.14782 -0.00001 0.00013 -0.00009 0.00004 1.14786 D25 1.16210 0.00000 0.00032 -0.00059 -0.00028 1.16182 D26 -0.97525 -0.00001 0.00007 -0.00018 -0.00010 -0.97536 D27 -2.99453 -0.00003 0.00016 -0.00059 -0.00043 -2.99495 D28 -1.00599 0.00002 0.00024 0.00113 0.00137 -1.00461 D29 2.12573 -0.00002 -0.00027 -0.00089 -0.00116 2.12457 D30 1.02489 0.00004 0.00024 0.00137 0.00161 1.02650 D31 -2.12657 0.00000 -0.00027 -0.00065 -0.00092 -2.12749 D32 3.14048 0.00002 0.00030 0.00079 0.00108 3.14157 D33 -0.01098 -0.00003 -0.00021 -0.00123 -0.00145 -0.01243 D34 1.04679 -0.00001 -0.00019 0.00047 0.00028 1.04707 D35 -1.07253 -0.00002 -0.00014 0.00015 0.00001 -1.07252 D36 -3.12150 0.00000 -0.00012 0.00023 0.00010 -3.12140 D37 -3.11706 0.00002 -0.00020 0.00086 0.00066 -3.11640 D38 1.04681 0.00001 -0.00015 0.00054 0.00039 1.04720 D39 -1.00216 0.00002 -0.00014 0.00062 0.00048 -1.00168 D40 -0.96080 -0.00001 -0.00019 0.00021 0.00002 -0.96079 D41 -3.08012 -0.00002 -0.00014 -0.00011 -0.00026 -3.08038 D42 1.15409 0.00000 -0.00012 -0.00004 -0.00016 1.15393 D43 -1.04211 -0.00002 0.00015 -0.00007 0.00008 -1.04202 D44 3.10370 0.00001 0.00015 0.00010 0.00025 3.10395 D45 0.97718 0.00002 0.00010 0.00009 0.00019 0.97737 D46 3.11582 -0.00002 0.00011 -0.00017 -0.00007 3.11575 D47 0.97844 0.00001 0.00010 0.00000 0.00010 0.97854 D48 -1.14808 0.00002 0.00005 -0.00002 0.00004 -1.14804 D49 0.97522 -0.00001 0.00000 -0.00009 -0.00008 0.97513 D50 -1.16216 0.00001 0.00000 0.00008 0.00008 -1.16208 D51 2.99450 0.00002 -0.00005 0.00007 0.00002 2.99452 D52 -2.12451 0.00000 0.00008 -0.00046 -0.00037 -2.12488 D53 1.00360 0.00005 0.00038 0.00132 0.00170 1.00530 D54 2.12758 0.00001 0.00009 -0.00050 -0.00041 2.12717 D55 -1.02749 0.00006 0.00039 0.00127 0.00166 -1.02583 D56 0.01270 -0.00002 0.00007 -0.00093 -0.00085 0.01185 D57 3.14081 0.00003 0.00037 0.00085 0.00121 -3.14116 D58 0.00033 0.00001 -0.00009 -0.00017 -0.00026 0.00007 D59 2.12077 0.00001 -0.00010 0.00003 -0.00007 2.12070 D60 -2.11730 0.00000 0.00016 -0.00055 -0.00038 -2.11769 D61 -2.12069 0.00002 -0.00033 0.00048 0.00016 -2.12054 D62 -0.00025 0.00002 -0.00033 0.00068 0.00035 0.00009 D63 2.04486 0.00001 -0.00007 0.00010 0.00004 2.04489 D64 2.11784 0.00003 -0.00028 0.00048 0.00019 2.11803 D65 -2.04491 0.00003 -0.00029 0.00067 0.00038 -2.04452 D66 0.00020 0.00002 -0.00003 0.00010 0.00007 0.00027 D67 2.08828 0.00002 0.00014 0.00022 0.00036 2.08865 D68 -1.07514 0.00008 0.00061 0.00242 0.00304 -1.07210 D69 -2.06028 -0.00002 0.00007 -0.00005 0.00002 -2.06027 D70 1.05948 0.00003 0.00054 0.00215 0.00269 1.06217 D71 0.01308 -0.00003 0.00014 -0.00012 0.00002 0.01310 D72 3.13284 0.00003 0.00061 0.00208 0.00269 3.13554 D73 -2.08883 -0.00001 -0.00004 -0.00012 -0.00017 -2.08900 D74 1.07166 0.00001 0.00045 -0.00002 0.00044 1.07209 D75 -0.01343 -0.00001 -0.00010 -0.00004 -0.00014 -0.01358 D76 -3.13613 0.00001 0.00040 0.00006 0.00046 -3.13567 D77 2.06036 -0.00002 0.00002 -0.00053 -0.00051 2.05985 D78 -1.06233 0.00000 0.00052 -0.00043 0.00009 -1.06224 D79 0.00185 -0.00006 -0.00045 -0.00179 -0.00224 -0.00040 D80 -3.12913 -0.00001 0.00009 0.00039 0.00048 -3.12865 D81 3.12894 0.00000 -0.00014 0.00012 -0.00002 3.12892 D82 -0.00203 0.00005 0.00041 0.00229 0.00270 0.00067 D83 0.02239 -0.00001 0.00019 -0.00003 0.00016 0.02255 D84 -3.13449 -0.00003 -0.00022 -0.00011 -0.00033 -3.13482 D85 -0.02224 0.00002 -0.00021 0.00010 -0.00011 -0.02236 D86 3.13699 -0.00002 -0.00059 -0.00168 -0.00226 3.13473 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002923 0.001800 NO RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-1.014086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352148 0.315206 -0.028590 2 6 0 -2.862714 -0.042364 0.073767 3 6 0 -3.158562 2.519393 0.056873 4 6 0 -4.527130 1.830545 -0.038405 5 1 0 -4.777703 -0.133457 -0.963200 6 1 0 -4.896296 -0.133548 0.840362 7 1 0 -5.042754 2.158483 -0.977811 8 1 0 -5.160094 2.154528 0.825828 9 6 0 -2.130026 0.552414 -1.138262 10 1 0 -1.046343 0.268204 -1.101503 11 6 0 -2.307776 2.091378 -1.148494 12 1 0 -1.317480 2.615605 -1.117210 13 1 0 -3.272623 3.631489 0.077040 14 1 0 -2.720230 -1.150813 0.108637 15 6 0 -2.468730 1.985643 1.282540 16 1 0 -2.153901 2.675560 2.069812 17 6 0 -2.314294 0.650508 1.291201 18 1 0 -1.851968 0.060807 2.087072 19 8 0 -3.165297 1.198830 -3.204088 20 6 0 -2.971009 2.376713 -2.475799 21 8 0 -3.340019 3.403457 -3.021569 22 6 0 -2.708341 0.105897 -2.460816 23 8 0 -2.832651 -0.984807 -2.992869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535170 0.000000 3 C 2.508066 2.578839 0.000000 4 C 1.525440 2.508117 1.535112 0.000000 5 H 1.120665 2.179628 3.271052 2.185254 0.000000 6 H 1.119176 2.175187 3.266753 2.183157 1.807457 7 H 2.185321 3.271410 2.179681 1.120668 2.307261 8 H 2.183097 3.266479 2.174983 1.119155 2.929457 9 C 2.495088 1.536101 2.520960 2.930770 2.740667 10 H 3.475874 2.185615 3.297143 3.960677 3.755463 11 C 2.930603 2.520860 1.536211 2.495168 3.329379 12 H 3.960574 3.297116 2.185705 3.475916 4.422013 13 H 3.489164 3.696651 1.118111 2.197843 4.185950 14 H 2.197999 1.118113 3.696651 3.489270 2.533189 15 C 2.838431 2.393568 1.504333 2.450706 3.855553 16 H 3.847968 3.445827 2.255140 3.284942 4.896332 17 C 2.450944 1.504321 2.393551 2.838482 3.430059 18 H 3.285064 2.255138 3.445801 3.847871 4.231054 19 O 3.503312 3.518018 3.518210 3.503598 3.065358 20 C 3.485139 3.516240 2.543611 2.942907 3.442826 21 O 4.418102 4.656458 3.208005 3.575269 4.337462 22 C 2.943066 2.543604 3.516592 3.485754 2.565620 23 O 3.575731 3.208326 4.656883 4.418859 2.937274 6 7 8 9 10 6 H 0.000000 7 H 2.929268 0.000000 8 H 2.303279 1.807457 0.000000 9 C 3.469545 3.330043 3.950409 0.000000 10 H 4.330633 4.422641 4.918920 1.120935 0.000000 11 C 3.950479 2.741121 3.469533 1.549229 2.217518 12 H 4.919131 3.755803 4.330551 2.217529 2.363060 13 H 4.170669 2.532947 2.510905 3.501884 4.202020 14 H 2.511078 4.186398 4.170441 2.191821 2.505982 15 C 3.252625 3.429965 2.735059 2.833575 3.264420 16 H 4.113801 4.230939 3.294870 3.847084 4.132709 17 C 2.735824 3.855762 3.252265 2.438415 2.734756 18 H 3.295450 4.896414 4.113162 3.274412 3.295308 19 O 4.596647 3.066282 4.597042 2.399433 3.126803 20 C 4.583128 2.565876 3.967645 2.413364 3.168412 21 O 5.463233 2.937041 4.435646 3.624828 4.333291 22 C 3.967652 3.444111 4.583668 1.510952 2.153210 23 O 4.435869 4.338811 5.463960 2.509242 2.887594 11 12 13 14 15 11 C 0.000000 12 H 1.120927 0.000000 13 H 2.191986 2.506160 0.000000 14 H 3.501757 4.201942 4.814203 0.000000 15 C 2.438650 2.735147 2.192779 3.358371 0.000000 16 H 3.274514 3.295497 2.477192 4.336826 1.093115 17 C 2.833419 3.264305 3.358396 2.192715 1.344065 18 H 3.847060 4.132807 4.336848 2.477116 2.175468 19 O 2.399469 3.126778 4.085970 4.085714 4.608049 20 C 1.510970 2.153367 2.860493 4.380142 3.811867 21 O 2.509081 2.887552 3.107719 5.560909 4.614617 22 C 2.413458 3.168344 4.380517 2.860341 4.195661 23 O 3.624931 4.333221 5.561304 3.107980 5.218729 16 17 18 19 20 16 H 0.000000 17 C 2.175498 0.000000 18 H 2.632184 1.093116 0.000000 19 O 5.569352 4.607872 5.569228 0.000000 20 C 4.628126 4.195396 5.237887 1.398414 0.000000 21 O 5.278150 5.218316 6.283774 2.219059 1.219933 22 C 5.238049 3.811759 4.628033 1.398487 2.286006 23 O 6.284085 4.614781 5.278338 2.218904 3.403868 21 22 23 21 O 0.000000 22 C 3.404022 0.000000 23 O 4.417590 1.219905 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 1.027317 -0.762589 1.405910 2 6 0 1.122569 -1.289604 -0.032815 3 6 0 1.123179 1.289235 -0.033265 4 6 0 1.027857 0.762852 1.405624 5 1 0 0.091202 -1.153032 1.882495 6 1 0 1.895098 -1.151740 1.995887 7 1 0 0.092253 1.154229 1.882452 8 1 0 1.896197 1.151539 1.995043 9 6 0 -0.087943 -0.774732 -0.826020 10 1 0 -0.056508 -1.181811 -1.869952 11 6 0 -0.087659 0.774497 -0.826271 12 1 0 -0.056175 1.181249 -1.870320 13 1 0 1.150899 2.406909 -0.047803 14 1 0 1.149818 -2.407294 -0.047065 15 6 0 2.343146 0.671455 -0.660198 16 1 0 3.133843 1.315270 -1.054152 17 6 0 2.342684 -0.672610 -0.660207 18 1 0 3.133236 -1.316913 -1.053658 19 8 0 -2.146208 0.000357 0.133177 20 6 0 -1.410952 1.143147 -0.196965 21 8 0 -1.948886 2.209170 0.052954 22 6 0 -1.411487 -1.142860 -0.196983 23 8 0 -1.950173 -2.208421 0.053145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961492 0.9032603 0.6744343 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 475.3776458139 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\exo_product_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 -0.000022 -0.000225 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) = -0.159909322862 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9966 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 0.000040941 0.000015419 -0.000000590 2 6 -0.000023615 -0.000005113 -0.000018836 3 6 0.000001494 -0.000016306 -0.000045141 4 6 0.000017152 -0.000029800 -0.000005221 5 1 0.000000323 -0.000001829 -0.000001412 6 1 0.000013466 0.000006669 -0.000001813 7 1 0.000008463 -0.000005288 -0.000000079 8 1 -0.000011772 0.000001288 0.000007812 9 6 -0.000006245 -0.000041280 -0.000023539 10 1 0.000030171 -0.000000696 0.000002347 11 6 -0.000091543 0.000022696 0.000036495 12 1 0.000018989 0.000009299 -0.000006092 13 1 0.000003815 0.000017717 -0.000001121 14 1 -0.000014782 -0.000021472 0.000005630 15 6 0.000064265 0.000007638 -0.000017895 16 1 -0.000009854 0.000009450 0.000013275 17 6 -0.000055522 0.000002111 0.000063069 18 1 0.000016320 -0.000011989 -0.000000094 19 8 -0.000001220 0.000005431 -0.000040286 20 6 0.000001483 0.000116442 0.000002065 21 8 0.000021648 -0.000107181 0.000014559 22 6 -0.000046469 -0.000023545 -0.000006071 23 8 0.000022490 0.000050338 0.000022937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116442 RMS 0.000031374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103269 RMS 0.000015128 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -8.04D-07 DEPred=-1.01D-06 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 4.0363D+00 2.4779D-02 Trust test= 7.93D-01 RLast= 8.26D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00586 0.00675 0.00855 0.01171 Eigenvalues --- 0.01714 0.02069 0.02360 0.02874 0.03160 Eigenvalues --- 0.03376 0.03945 0.04498 0.04558 0.04777 Eigenvalues --- 0.04934 0.05055 0.05106 0.05346 0.05591 Eigenvalues --- 0.05670 0.06521 0.07608 0.07890 0.08062 Eigenvalues --- 0.08093 0.08566 0.08760 0.09295 0.10646 Eigenvalues --- 0.12173 0.15661 0.15987 0.16122 0.19060 Eigenvalues --- 0.20701 0.23001 0.24481 0.25013 0.25500 Eigenvalues --- 0.26040 0.27020 0.27662 0.28933 0.29934 Eigenvalues --- 0.30594 0.32807 0.35349 0.36630 0.36964 Eigenvalues --- 0.37072 0.37134 0.37192 0.37230 0.37231 Eigenvalues --- 0.37242 0.37289 0.38104 0.43070 0.47505 Eigenvalues --- 0.55333 0.80862 1.05364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.52359186D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83680 0.14891 0.01740 -0.00189 -0.00122 Iteration 1 RMS(Cart)= 0.00017118 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90105 -0.00005 -0.00003 -0.00012 -0.00014 2.90091 R2 2.88266 -0.00002 -0.00009 0.00005 -0.00004 2.88262 R3 2.11775 0.00000 0.00003 -0.00002 0.00001 2.11776 R4 2.11494 -0.00001 0.00000 0.00000 0.00000 2.11494 R5 2.90281 0.00002 0.00003 0.00003 0.00006 2.90287 R6 2.11293 0.00002 0.00003 0.00002 0.00005 2.11298 R7 2.84276 0.00003 0.00002 0.00009 0.00011 2.84287 R8 2.90094 -0.00001 -0.00004 0.00003 -0.00001 2.90093 R9 2.90302 -0.00005 -0.00001 -0.00013 -0.00014 2.90288 R10 2.11292 0.00002 0.00002 0.00003 0.00005 2.11298 R11 2.84278 0.00003 0.00003 0.00006 0.00008 2.84286 R12 2.11776 -0.00001 0.00000 0.00001 0.00001 2.11776 R13 2.11490 0.00001 0.00002 0.00003 0.00005 2.11494 R14 2.11826 0.00003 0.00002 0.00007 0.00009 2.11835 R15 2.92762 0.00003 0.00001 0.00012 0.00012 2.92774 R16 2.85528 0.00000 0.00007 -0.00010 -0.00003 2.85525 R17 2.11825 0.00002 -0.00001 0.00008 0.00007 2.11832 R18 2.85532 0.00000 0.00001 -0.00002 -0.00001 2.85531 R19 2.06569 0.00001 0.00002 0.00002 0.00004 2.06572 R20 2.53991 0.00002 0.00001 0.00003 0.00004 2.53996 R21 2.06569 0.00001 0.00003 0.00001 0.00003 2.06572 R22 2.64262 0.00001 -0.00002 0.00005 0.00004 2.64265 R23 2.64276 0.00000 0.00003 -0.00001 0.00002 2.64278 R24 2.30534 -0.00010 -0.00003 -0.00007 -0.00010 2.30524 R25 2.30529 -0.00006 -0.00002 -0.00003 -0.00005 2.30524 A1 1.92101 0.00002 0.00003 0.00000 0.00003 1.92104 A2 1.90792 0.00000 0.00004 -0.00002 0.00002 1.90795 A3 1.90346 -0.00001 -0.00005 -0.00006 -0.00011 1.90335 A4 1.92706 0.00000 -0.00003 0.00007 0.00004 1.92710 A5 1.92574 0.00000 0.00000 -0.00001 -0.00001 1.92572 A6 1.87797 0.00001 0.00001 0.00001 0.00002 1.87799 A7 1.89650 -0.00002 -0.00006 0.00001 -0.00006 1.89644 A8 1.93545 0.00000 -0.00002 -0.00007 -0.00009 1.93536 A9 1.87589 0.00000 -0.00005 -0.00009 -0.00014 1.87575 A10 1.92589 0.00001 0.00002 0.00008 0.00011 1.92600 A11 1.86119 0.00001 0.00007 0.00005 0.00013 1.86131 A12 1.96591 0.00000 0.00004 0.00001 0.00005 1.96595 A13 1.89654 -0.00001 -0.00002 -0.00007 -0.00009 1.89645 A14 1.93530 0.00001 0.00001 0.00006 0.00006 1.93537 A15 1.87567 -0.00001 0.00006 0.00003 0.00009 1.87575 A16 1.92599 -0.00001 -0.00005 0.00005 0.00000 1.92599 A17 1.86134 0.00001 -0.00006 0.00002 -0.00004 1.86129 A18 1.96599 0.00000 0.00007 -0.00009 -0.00002 1.96596 A19 1.92100 0.00000 0.00002 0.00003 0.00005 1.92106 A20 1.92715 0.00000 -0.00003 0.00000 -0.00004 1.92712 A21 1.92568 0.00000 0.00002 -0.00003 0.00000 1.92568 A22 1.90806 0.00000 -0.00005 -0.00002 -0.00008 1.90798 A23 1.90327 0.00000 0.00003 0.00005 0.00007 1.90335 A24 1.87799 0.00000 0.00001 -0.00002 -0.00001 1.87798 A25 1.91461 0.00000 0.00006 -0.00005 0.00001 1.91462 A26 1.91253 0.00000 0.00000 0.00002 0.00002 1.91255 A27 1.97540 0.00001 -0.00008 0.00017 0.00009 1.97549 A28 1.94229 0.00000 0.00002 -0.00008 -0.00006 1.94222 A29 1.90054 0.00000 0.00002 -0.00002 0.00000 1.90055 A30 1.81715 -0.00001 -0.00001 -0.00005 -0.00006 1.81708 A31 1.91254 0.00000 0.00001 -0.00002 -0.00001 1.91253 A32 1.91461 0.00000 -0.00007 0.00007 0.00000 1.91461 A33 1.97528 0.00001 -0.00002 0.00020 0.00018 1.97547 A34 1.94231 0.00000 0.00005 -0.00012 -0.00007 1.94224 A35 1.81703 0.00000 0.00001 0.00003 0.00004 1.81707 A36 1.90074 -0.00001 0.00002 -0.00016 -0.00014 1.90060 A37 2.08855 0.00000 -0.00001 -0.00004 -0.00005 2.08851 A38 1.99368 0.00000 0.00000 0.00001 0.00002 1.99370 A39 2.20089 0.00000 0.00000 0.00002 0.00002 2.20091 A40 1.99372 -0.00001 0.00000 -0.00001 -0.00001 1.99370 A41 2.08856 0.00000 0.00001 -0.00006 -0.00005 2.08851 A42 2.20083 0.00001 0.00000 0.00007 0.00007 2.20090 A43 1.91354 -0.00001 0.00000 -0.00001 -0.00001 1.91354 A44 1.93844 0.00001 0.00002 -0.00004 -0.00003 1.93841 A45 2.32500 0.00004 -0.00001 0.00023 0.00022 2.32522 A46 2.01961 -0.00005 0.00000 -0.00020 -0.00020 2.01941 A47 1.93834 0.00002 -0.00001 0.00007 0.00005 1.93840 A48 2.32538 -0.00002 0.00006 -0.00009 -0.00003 2.32535 A49 2.01933 0.00000 -0.00006 0.00003 -0.00003 2.01930 D1 -1.04743 0.00000 -0.00002 0.00016 0.00014 -1.04729 D2 3.11610 0.00000 0.00001 0.00009 0.00010 3.11620 D3 0.96035 0.00000 0.00001 0.00018 0.00019 0.96054 D4 1.07197 0.00000 -0.00001 0.00024 0.00023 1.07220 D5 -1.04769 0.00000 0.00001 0.00017 0.00019 -1.04750 D6 3.07975 0.00000 0.00001 0.00026 0.00027 3.08002 D7 3.12085 0.00000 0.00000 0.00021 0.00021 3.12106 D8 1.00119 0.00000 0.00002 0.00014 0.00016 1.00136 D9 -1.15456 0.00000 0.00002 0.00023 0.00025 -1.15430 D10 0.00021 0.00001 0.00001 -0.00019 -0.00018 0.00003 D11 2.10837 0.00000 -0.00006 -0.00020 -0.00026 2.10810 D12 -2.10104 0.00000 -0.00005 -0.00025 -0.00030 -2.10134 D13 -2.10773 0.00000 -0.00004 -0.00021 -0.00025 -2.10798 D14 0.00043 0.00000 -0.00011 -0.00023 -0.00034 0.00009 D15 2.07421 0.00000 -0.00010 -0.00027 -0.00038 2.07383 D16 2.10173 0.00000 -0.00003 -0.00027 -0.00030 2.10143 D17 -2.07330 0.00000 -0.00010 -0.00028 -0.00038 -2.07368 D18 0.00048 0.00000 -0.00009 -0.00033 -0.00042 0.00006 D19 -3.10405 0.00000 0.00008 -0.00011 -0.00002 -3.10407 D20 1.04196 0.00000 0.00003 0.00001 0.00003 1.04200 D21 -0.97764 0.00001 0.00010 -0.00005 0.00005 -0.97759 D22 -0.97855 -0.00001 0.00003 -0.00013 -0.00010 -0.97865 D23 -3.11572 -0.00001 -0.00002 -0.00002 -0.00004 -3.11577 D24 1.14786 0.00000 0.00005 -0.00007 -0.00003 1.14783 D25 1.16182 0.00000 0.00014 -0.00004 0.00010 1.16192 D26 -0.97536 0.00000 0.00009 0.00008 0.00016 -0.97519 D27 -2.99495 0.00001 0.00015 0.00002 0.00017 -2.99478 D28 -1.00461 -0.00001 -0.00016 -0.00019 -0.00035 -1.00496 D29 2.12457 0.00001 0.00018 -0.00011 0.00007 2.12464 D30 1.02650 -0.00002 -0.00022 -0.00020 -0.00042 1.02608 D31 -2.12749 -0.00001 0.00011 -0.00012 0.00000 -2.12750 D32 3.14157 0.00000 -0.00012 -0.00006 -0.00017 3.14139 D33 -0.01243 0.00001 0.00022 0.00003 0.00025 -0.01219 D34 1.04707 0.00001 -0.00001 0.00017 0.00016 1.04724 D35 -1.07252 0.00001 0.00005 0.00017 0.00023 -1.07229 D36 -3.12140 0.00001 0.00005 0.00019 0.00024 -3.12116 D37 -3.11640 0.00000 -0.00008 0.00023 0.00015 -3.11625 D38 1.04720 0.00000 -0.00002 0.00023 0.00021 1.04741 D39 -1.00168 0.00000 -0.00002 0.00024 0.00023 -1.00146 D40 -0.96079 0.00000 0.00005 0.00016 0.00021 -0.96057 D41 -3.08038 0.00000 0.00011 0.00017 0.00028 -3.08010 D42 1.15393 0.00000 0.00011 0.00018 0.00029 1.15422 D43 -1.04202 0.00000 0.00005 0.00001 0.00006 -1.04197 D44 3.10395 0.00000 0.00002 0.00013 0.00015 3.10410 D45 0.97737 0.00001 0.00006 0.00015 0.00021 0.97758 D46 3.11575 0.00000 0.00009 -0.00005 0.00004 3.11579 D47 0.97854 0.00000 0.00006 0.00007 0.00013 0.97867 D48 -1.14804 0.00000 0.00009 0.00010 0.00019 -1.14786 D49 0.97513 0.00000 0.00007 0.00002 0.00009 0.97523 D50 -1.16208 0.00000 0.00004 0.00014 0.00018 -1.16190 D51 2.99452 0.00000 0.00008 0.00017 0.00024 2.99477 D52 -2.12488 0.00000 0.00007 -0.00001 0.00006 -2.12481 D53 1.00530 -0.00002 -0.00023 -0.00019 -0.00042 1.00488 D54 2.12717 0.00000 0.00010 0.00004 0.00014 2.12732 D55 -1.02583 -0.00001 -0.00020 -0.00014 -0.00034 -1.02617 D56 0.01185 0.00001 0.00017 0.00002 0.00019 0.01203 D57 -3.14116 -0.00001 -0.00014 -0.00016 -0.00030 -3.14146 D58 0.00007 0.00000 -0.00006 -0.00002 -0.00008 -0.00001 D59 2.12070 0.00000 -0.00010 -0.00003 -0.00013 2.12057 D60 -2.11769 -0.00001 -0.00005 -0.00026 -0.00031 -2.11800 D61 -2.12054 0.00000 -0.00014 0.00007 -0.00007 -2.12060 D62 0.00009 0.00000 -0.00018 0.00007 -0.00012 -0.00002 D63 2.04489 -0.00001 -0.00013 -0.00017 -0.00030 2.04459 D64 2.11803 0.00001 -0.00017 0.00017 0.00000 2.11803 D65 -2.04452 0.00001 -0.00021 0.00016 -0.00005 -2.04457 D66 0.00027 -0.00001 -0.00016 -0.00008 -0.00023 0.00004 D67 2.08865 0.00000 0.00010 0.00024 0.00034 2.08899 D68 -1.07210 -0.00001 -0.00046 0.00046 0.00000 -1.07210 D69 -2.06027 0.00001 0.00014 0.00028 0.00042 -2.05985 D70 1.06217 0.00000 -0.00042 0.00050 0.00008 1.06224 D71 0.01310 0.00001 0.00016 0.00015 0.00031 0.01341 D72 3.13554 -0.00001 -0.00040 0.00037 -0.00003 3.13550 D73 -2.08900 0.00000 0.00010 -0.00012 -0.00001 -2.08901 D74 1.07209 0.00000 0.00000 0.00010 0.00010 1.07219 D75 -0.01358 0.00000 0.00011 -0.00002 0.00010 -0.01348 D76 -3.13567 0.00001 0.00001 0.00020 0.00021 -3.13546 D77 2.05985 0.00000 0.00019 -0.00022 -0.00003 2.05982 D78 -1.06224 0.00000 0.00009 0.00000 0.00008 -1.06216 D79 -0.00040 0.00001 0.00027 0.00018 0.00045 0.00006 D80 -3.12865 0.00000 -0.00009 0.00009 0.00000 -3.12865 D81 3.12892 0.00000 -0.00005 -0.00002 -0.00007 3.12885 D82 0.00067 -0.00002 -0.00042 -0.00011 -0.00052 0.00015 D83 0.02255 0.00000 -0.00002 0.00011 0.00010 0.02264 D84 -3.13482 0.00000 0.00006 -0.00006 0.00001 -3.13481 D85 -0.02236 -0.00001 -0.00009 -0.00017 -0.00026 -0.02262 D86 3.13473 0.00000 0.00036 -0.00034 0.00001 3.13474 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-8.127680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.5254 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1207 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1192 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5043 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5362 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5043 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1207 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1192 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1209 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5492 -DE/DX = 0.0 ! ! R16 R(9,22) 1.511 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1209 -DE/DX = 0.0 ! ! R18 R(11,20) 1.511 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0931 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3441 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3984 -DE/DX = 0.0 ! ! R23 R(19,22) 1.3985 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2199 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.2199 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.0657 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3159 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.06 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4126 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3367 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.5995 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.6614 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.8928 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.4805 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.3454 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.6381 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.6382 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.6638 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8847 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.4678 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.3508 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.6468 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.6427 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.0655 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.4177 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3333 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.3237 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0495 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.6007 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.699 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5798 -DE/DX = 0.0 ! ! A27 A(2,9,22) 113.1823 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.2848 -DE/DX = 0.0 ! ! A29 A(10,9,22) 108.8932 -DE/DX = 0.0 ! ! A30 A(11,9,22) 104.1149 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5805 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.699 -DE/DX = 0.0 ! ! A33 A(3,11,20) 113.1755 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.2862 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.1082 -DE/DX = 0.0 ! ! A36 A(12,11,20) 108.9045 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.6652 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.2294 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.1017 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.2315 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.6659 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.0983 -DE/DX = 0.0 ! ! A43 A(20,19,22) 109.6379 -DE/DX = 0.0 ! ! A44 A(11,20,19) 111.0643 -DE/DX = 0.0 ! ! A45 A(11,20,21) 133.2125 -DE/DX = 0.0 ! ! A46 A(19,20,21) 115.715 -DE/DX = 0.0 ! ! A47 A(9,22,19) 111.0587 -DE/DX = 0.0 ! ! A48 A(9,22,23) 133.2345 -DE/DX = 0.0 ! ! A49 A(19,22,23) 115.6989 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.0132 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.5394 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.024 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.4193 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -60.0281 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.4565 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.8116 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.3642 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.1512 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0119 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.8006 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3808 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.7639 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0248 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.8434 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.42 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.7913 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0273 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -177.8487 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 59.7001 -DE/DX = 0.0 ! ! D21 D(1,2,9,22) -56.0144 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -56.0666 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.5179 -DE/DX = 0.0 ! ! D24 D(14,2,9,22) 65.7677 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 66.5675 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8837 -DE/DX = 0.0 ! ! D27 D(17,2,9,22) -171.5982 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.5602 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.729 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.8144 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.8964 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.9985 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.7123 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 59.993 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.4508 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.843 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.5563 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.9999 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.3923 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -55.049 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.4927 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.1151 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -59.7036 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.8431 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 55.999 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.5194 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 56.0661 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -65.7781 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8711 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -66.5822 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 171.5736 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.7465 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.5996 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.8781 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.7758 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.6787 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.9752 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0041 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5073 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -121.3345 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.4978 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0054 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 117.1636 -DE/DX = 0.0 ! ! D64 D(22,9,11,3) 121.3543 -DE/DX = 0.0 ! ! D65 D(22,9,11,12) -117.1426 -DE/DX = 0.0 ! ! D66 D(22,9,11,20) 0.0156 -DE/DX = 0.0 ! ! D67 D(2,9,22,19) 119.6706 -DE/DX = 0.0 ! ! D68 D(2,9,22,23) -61.427 -DE/DX = 0.0 ! ! D69 D(10,9,22,19) -118.0446 -DE/DX = 0.0 ! ! D70 D(10,9,22,23) 60.8578 -DE/DX = 0.0 ! ! D71 D(11,9,22,19) 0.7506 -DE/DX = 0.0 ! ! D72 D(11,9,22,23) 179.653 -DE/DX = 0.0 ! ! D73 D(3,11,20,19) -119.6909 -DE/DX = 0.0 ! ! D74 D(3,11,20,21) 61.4264 -DE/DX = 0.0 ! ! D75 D(9,11,20,19) -0.7778 -DE/DX = 0.0 ! ! D76 D(9,11,20,21) -179.6605 -DE/DX = 0.0 ! ! D77 D(12,11,20,19) 118.0208 -DE/DX = 0.0 ! ! D78 D(12,11,20,21) -60.8619 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.0227 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) -179.2583 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) 179.2741 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0385 -DE/DX = 0.0 ! ! D83 D(22,19,20,11) 1.2919 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -179.6119 -DE/DX = 0.0 ! ! D85 D(20,19,22,9) -1.2809 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) 179.6066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352148 0.315206 -0.028590 2 6 0 -2.862714 -0.042364 0.073767 3 6 0 -3.158562 2.519393 0.056873 4 6 0 -4.527130 1.830545 -0.038405 5 1 0 -4.777703 -0.133457 -0.963200 6 1 0 -4.896296 -0.133548 0.840362 7 1 0 -5.042754 2.158483 -0.977811 8 1 0 -5.160094 2.154528 0.825828 9 6 0 -2.130026 0.552414 -1.138262 10 1 0 -1.046343 0.268204 -1.101503 11 6 0 -2.307776 2.091378 -1.148494 12 1 0 -1.317480 2.615605 -1.117210 13 1 0 -3.272623 3.631489 0.077040 14 1 0 -2.720230 -1.150813 0.108637 15 6 0 -2.468730 1.985643 1.282540 16 1 0 -2.153901 2.675560 2.069812 17 6 0 -2.314294 0.650508 1.291201 18 1 0 -1.851968 0.060807 2.087072 19 8 0 -3.165297 1.198830 -3.204088 20 6 0 -2.971009 2.376713 -2.475799 21 8 0 -3.340019 3.403457 -3.021569 22 6 0 -2.708341 0.105897 -2.460816 23 8 0 -2.832651 -0.984807 -2.992869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535170 0.000000 3 C 2.508066 2.578839 0.000000 4 C 1.525440 2.508117 1.535112 0.000000 5 H 1.120665 2.179628 3.271052 2.185254 0.000000 6 H 1.119176 2.175187 3.266753 2.183157 1.807457 7 H 2.185321 3.271410 2.179681 1.120668 2.307261 8 H 2.183097 3.266479 2.174983 1.119155 2.929457 9 C 2.495088 1.536101 2.520960 2.930770 2.740667 10 H 3.475874 2.185615 3.297143 3.960677 3.755463 11 C 2.930603 2.520860 1.536211 2.495168 3.329379 12 H 3.960574 3.297116 2.185705 3.475916 4.422013 13 H 3.489164 3.696651 1.118111 2.197843 4.185950 14 H 2.197999 1.118113 3.696651 3.489270 2.533189 15 C 2.838431 2.393568 1.504333 2.450706 3.855553 16 H 3.847968 3.445827 2.255140 3.284942 4.896332 17 C 2.450944 1.504321 2.393551 2.838482 3.430059 18 H 3.285064 2.255138 3.445801 3.847871 4.231054 19 O 3.503312 3.518018 3.518210 3.503598 3.065358 20 C 3.485139 3.516240 2.543611 2.942907 3.442826 21 O 4.418102 4.656458 3.208005 3.575269 4.337462 22 C 2.943066 2.543604 3.516592 3.485754 2.565620 23 O 3.575731 3.208326 4.656883 4.418859 2.937274 6 7 8 9 10 6 H 0.000000 7 H 2.929268 0.000000 8 H 2.303279 1.807457 0.000000 9 C 3.469545 3.330043 3.950409 0.000000 10 H 4.330633 4.422641 4.918920 1.120935 0.000000 11 C 3.950479 2.741121 3.469533 1.549229 2.217518 12 H 4.919131 3.755803 4.330551 2.217529 2.363060 13 H 4.170669 2.532947 2.510905 3.501884 4.202020 14 H 2.511078 4.186398 4.170441 2.191821 2.505982 15 C 3.252625 3.429965 2.735059 2.833575 3.264420 16 H 4.113801 4.230939 3.294870 3.847084 4.132709 17 C 2.735824 3.855762 3.252265 2.438415 2.734756 18 H 3.295450 4.896414 4.113162 3.274412 3.295308 19 O 4.596647 3.066282 4.597042 2.399433 3.126803 20 C 4.583128 2.565876 3.967645 2.413364 3.168412 21 O 5.463233 2.937041 4.435646 3.624828 4.333291 22 C 3.967652 3.444111 4.583668 1.510952 2.153210 23 O 4.435869 4.338811 5.463960 2.509242 2.887594 11 12 13 14 15 11 C 0.000000 12 H 1.120927 0.000000 13 H 2.191986 2.506160 0.000000 14 H 3.501757 4.201942 4.814203 0.000000 15 C 2.438650 2.735147 2.192779 3.358371 0.000000 16 H 3.274514 3.295497 2.477192 4.336826 1.093115 17 C 2.833419 3.264305 3.358396 2.192715 1.344065 18 H 3.847060 4.132807 4.336848 2.477116 2.175468 19 O 2.399469 3.126778 4.085970 4.085714 4.608049 20 C 1.510970 2.153367 2.860493 4.380142 3.811867 21 O 2.509081 2.887552 3.107719 5.560909 4.614617 22 C 2.413458 3.168344 4.380517 2.860341 4.195661 23 O 3.624931 4.333221 5.561304 3.107980 5.218729 16 17 18 19 20 16 H 0.000000 17 C 2.175498 0.000000 18 H 2.632184 1.093116 0.000000 19 O 5.569352 4.607872 5.569228 0.000000 20 C 4.628126 4.195396 5.237887 1.398414 0.000000 21 O 5.278150 5.218316 6.283774 2.219059 1.219933 22 C 5.238049 3.811759 4.628033 1.398487 2.286006 23 O 6.284085 4.614781 5.278338 2.218904 3.403868 21 22 23 21 O 0.000000 22 C 3.404022 0.000000 23 O 4.417590 1.219905 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 1.027317 -0.762589 1.405910 2 6 0 1.122569 -1.289604 -0.032815 3 6 0 1.123179 1.289235 -0.033265 4 6 0 1.027857 0.762852 1.405624 5 1 0 0.091202 -1.153032 1.882495 6 1 0 1.895098 -1.151740 1.995887 7 1 0 0.092253 1.154229 1.882452 8 1 0 1.896197 1.151539 1.995043 9 6 0 -0.087943 -0.774732 -0.826020 10 1 0 -0.056508 -1.181811 -1.869952 11 6 0 -0.087659 0.774497 -0.826271 12 1 0 -0.056175 1.181249 -1.870320 13 1 0 1.150899 2.406909 -0.047803 14 1 0 1.149818 -2.407294 -0.047065 15 6 0 2.343146 0.671455 -0.660198 16 1 0 3.133843 1.315270 -1.054152 17 6 0 2.342684 -0.672610 -0.660207 18 1 0 3.133236 -1.316913 -1.053658 19 8 0 -2.146208 0.000357 0.133177 20 6 0 -1.410952 1.143147 -0.196965 21 8 0 -1.948886 2.209170 0.052954 22 6 0 -1.411487 -1.142860 -0.196983 23 8 0 -1.950173 -2.208421 0.053145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961492 0.9032603 0.6744343 ********************************************************************** 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 -- -1.59342 -1.48291 -1.45383 -1.37369 -1.21544 Alpha occ. eigenvalues -- -1.21098 -1.17972 -0.97501 -0.90159 -0.87239 Alpha occ. eigenvalues -- -0.84118 -0.79484 -0.69155 -0.68123 -0.66653 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59974 -0.58575 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54984 -0.53139 -0.51675 -0.51226 Alpha occ. eigenvalues -- -0.50697 -0.48908 -0.46004 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00600 0.01997 0.03489 0.05509 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10257 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12753 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59342 -1.48291 -1.45383 -1.37369 -1.21544 1 1 C 1S 0.19620 -0.21232 -0.02177 -0.03461 -0.20089 2 1PX -0.00625 -0.01510 0.00493 -0.00399 -0.03898 3 1PY 0.02887 -0.03350 0.01104 -0.00308 -0.04190 4 1PZ -0.06375 0.05934 0.00947 0.00579 -0.00445 5 2 C 1S 0.26215 -0.25490 -0.05335 -0.03400 -0.02975 6 1PX -0.02605 -0.02907 0.01981 -0.00889 -0.13654 7 1PY 0.07051 -0.06873 0.00270 -0.00083 -0.01559 8 1PZ -0.00700 -0.00423 0.00341 -0.00529 -0.07625 9 3 C 1S 0.26212 -0.25494 0.05308 -0.03407 -0.03533 10 1PX -0.02606 -0.02903 -0.01986 -0.00888 -0.13631 11 1PY -0.07050 0.06874 0.00278 0.00084 0.01552 12 1PZ -0.00695 -0.00427 -0.00341 -0.00530 -0.07622 13 4 C 1S 0.19620 -0.21236 0.02155 -0.03464 -0.20346 14 1PX -0.00626 -0.01507 -0.00495 -0.00398 -0.03898 15 1PY -0.02889 0.03351 0.01108 0.00307 0.04066 16 1PZ -0.06373 0.05934 -0.00941 0.00580 -0.00344 17 5 H 1S 0.06688 -0.05413 -0.01545 -0.01121 -0.05367 18 6 H 1S 0.05495 -0.06740 -0.00619 -0.01270 -0.08533 19 7 H 1S 0.06685 -0.05415 0.01540 -0.01124 -0.05465 20 8 H 1S 0.05496 -0.06743 0.00612 -0.01271 -0.08629 21 9 C 1S 0.32403 -0.08743 -0.08490 0.03959 0.43149 22 1PX -0.00763 -0.10957 0.03287 -0.02391 -0.06284 23 1PY 0.04921 -0.01448 0.04724 0.04350 0.07798 24 1PZ 0.05844 -0.01365 -0.02220 0.00077 -0.01039 25 10 H 1S 0.09245 -0.02627 -0.03081 0.00505 0.15035 26 11 C 1S 0.32400 -0.08750 0.08487 0.03951 0.42843 27 1PX -0.00765 -0.10952 -0.03299 -0.02392 -0.06357 28 1PY -0.04921 0.01448 0.04725 -0.04353 -0.07941 29 1PZ 0.05845 -0.01366 0.02219 0.00076 -0.01102 30 12 H 1S 0.09244 -0.02629 0.03079 0.00503 0.14923 31 13 H 1S 0.07064 -0.06625 0.02268 -0.01419 -0.00776 32 14 H 1S 0.07065 -0.06623 -0.02276 -0.01416 -0.00563 33 15 C 1S 0.19230 -0.25646 0.01169 -0.03991 -0.25407 34 1PX -0.06233 0.06007 -0.00693 0.00502 -0.01853 35 1PY -0.03537 0.05061 0.00771 0.00731 0.06773 36 1PZ 0.02773 -0.03442 0.00236 -0.00567 -0.03120 37 16 H 1S 0.04475 -0.06430 0.00404 -0.01132 -0.08226 38 17 C 1S 0.19231 -0.25645 -0.01199 -0.03989 -0.25189 39 1PX -0.06231 0.06002 0.00700 0.00500 -0.01949 40 1PY 0.03540 -0.05066 0.00765 -0.00733 -0.06908 41 1PZ 0.02774 -0.03444 -0.00240 -0.00567 -0.03077 42 18 H 1S 0.04475 -0.06430 -0.00412 -0.01131 -0.08143 43 19 O 1S 0.36603 0.46570 0.00035 0.51112 -0.36534 44 1PX 0.11104 0.08702 0.00010 0.10172 0.02996 45 1PY -0.00003 -0.00008 0.12711 -0.00002 -0.00003 46 1PZ -0.04685 -0.04371 -0.00004 -0.04730 -0.02006 47 20 C 1S 0.30889 0.25427 0.33842 -0.05824 0.09582 48 1PX 0.00616 -0.11437 -0.08296 0.02754 0.17578 49 1PY -0.06125 -0.01573 0.17143 -0.29592 -0.00845 50 1PZ 0.00685 0.03904 0.03935 -0.01636 -0.09371 51 21 O 1S 0.15939 0.25825 0.53858 -0.49762 -0.08521 52 1PX 0.03505 0.02830 0.08153 -0.06995 0.02879 53 1PY -0.07082 -0.09425 -0.15700 0.09377 0.01785 54 1PZ -0.01400 -0.01647 -0.03763 0.03171 -0.01717 55 22 C 1S 0.30891 0.25463 -0.33813 -0.05815 0.09660 56 1PX 0.00618 -0.11446 0.08297 0.02773 0.17701 57 1PY 0.06123 0.01559 0.17148 0.29582 0.00881 58 1PZ 0.00687 0.03910 -0.03936 -0.01639 -0.09405 59 23 O 1S 0.15944 0.25885 -0.53843 -0.49746 -0.08685 60 1PX 0.03511 0.02846 -0.08163 -0.06999 0.02895 61 1PY 0.07081 0.09441 -0.15686 -0.09366 -0.01806 62 1PZ -0.01401 -0.01653 0.03765 0.03172 -0.01717 6 7 8 9 10 O O O O O Eigenvalues -- -1.21098 -1.17972 -0.97501 -0.90159 -0.87239 1 1 C 1S 0.21182 0.43884 -0.15141 -0.15914 -0.32664 2 1PX 0.00218 -0.02539 -0.02857 0.00096 -0.00021 3 1PY -0.10344 0.08663 0.07241 -0.10672 0.15048 4 1PZ -0.08375 0.02882 0.02406 -0.14697 -0.01825 5 2 C 1S 0.45946 0.00535 -0.13586 0.35031 0.02971 6 1PX -0.01699 -0.08773 -0.12808 -0.04109 -0.01821 7 1PY -0.00851 -0.01297 0.00602 -0.05628 -0.00277 8 1PZ -0.00238 0.16062 -0.07188 -0.05140 -0.21375 9 3 C 1S -0.45907 0.00505 0.13584 0.35031 -0.02997 10 1PX 0.01868 -0.08770 0.12812 -0.04105 0.01827 11 1PY -0.00870 0.01306 0.00603 0.05629 -0.00270 12 1PZ 0.00317 0.16061 0.07189 -0.05122 0.21379 13 4 C 1S -0.20968 0.43867 0.15140 -0.15884 0.32675 14 1PX -0.00175 -0.02545 0.02863 0.00100 0.00034 15 1PY -0.10385 -0.08668 0.07241 0.10681 0.15042 16 1PZ 0.08384 0.02891 -0.02409 -0.14700 0.01832 17 5 H 1S 0.08057 0.16848 -0.04901 -0.08225 -0.16617 18 6 H 1S 0.07792 0.14974 -0.07719 -0.08732 -0.16477 19 7 H 1S -0.08003 0.16841 0.04901 -0.08210 0.16623 20 8 H 1S -0.07699 0.14967 0.07720 -0.08717 0.16485 21 9 C 1S 0.24926 -0.03684 0.28008 -0.01916 0.19999 22 1PX 0.06010 -0.02953 -0.12464 0.23598 0.05318 23 1PY -0.11893 -0.01141 -0.11698 -0.06780 -0.09830 24 1PZ 0.05479 0.04859 0.01308 0.03257 -0.04872 25 10 H 1S 0.09106 -0.03485 0.12050 -0.00619 0.12463 26 11 C 1S -0.25449 -0.03702 -0.28013 -0.01929 -0.20000 27 1PX -0.05933 -0.02956 0.12453 0.23593 -0.05341 28 1PY -0.11794 0.01135 -0.11698 0.06767 -0.09828 29 1PZ -0.05464 0.04854 -0.01308 0.03255 0.04870 30 12 H 1S -0.09287 -0.03491 -0.12051 -0.00626 -0.12462 31 13 H 1S -0.17573 0.00580 0.05721 0.16731 -0.01464 32 14 H 1S 0.17581 0.00591 -0.05720 0.16731 0.01455 33 15 C 1S -0.17628 -0.41356 0.13344 -0.20145 -0.10182 34 1PX 0.07395 -0.01005 -0.01992 -0.17424 0.02030 35 1PY -0.11145 0.11888 0.08165 0.16461 -0.06176 36 1PZ -0.03610 0.03936 0.02862 0.06027 0.02390 37 16 H 1S -0.06806 -0.13981 0.06573 -0.10933 -0.05907 38 17 C 1S 0.17961 -0.41346 -0.13342 -0.20135 0.10193 39 1PX -0.07375 -0.01019 0.01997 -0.17437 -0.02021 40 1PY -0.11051 -0.11893 0.08162 -0.16456 -0.06169 41 1PZ 0.03650 0.03936 -0.02865 0.06027 -0.02389 42 18 H 1S 0.06914 -0.13977 -0.06572 -0.10928 0.05914 43 19 O 1S 0.00220 -0.03422 0.00001 0.22028 -0.00011 44 1PX -0.00020 0.00730 -0.00006 -0.12794 0.00015 45 1PY -0.00087 -0.00001 -0.26125 0.00012 0.36927 46 1PZ 0.00013 0.00806 0.00000 0.07811 -0.00004 47 20 C 1S -0.06123 0.00461 -0.34638 -0.18338 0.15918 48 1PX -0.10204 0.02140 -0.08247 -0.07828 -0.16057 49 1PY 0.03600 -0.00204 0.10885 0.04460 -0.11460 50 1PZ 0.02972 0.01245 0.05444 0.07050 0.09442 51 21 O 1S 0.13735 -0.01971 0.27882 0.08625 -0.14131 52 1PX -0.01520 0.00506 -0.05415 -0.03775 -0.02868 53 1PY -0.01550 0.00222 0.09441 0.04133 -0.12870 54 1PZ 0.00106 0.00547 0.03210 0.03177 0.02505 55 22 C 1S 0.06005 0.00467 0.34645 -0.18349 -0.15898 56 1PX 0.09990 0.02147 0.08257 -0.07824 0.16059 57 1PY 0.03580 0.00205 0.10881 -0.04461 -0.11467 58 1PZ -0.02856 0.01243 -0.05444 0.07046 -0.09447 59 23 O 1S -0.13621 -0.01979 -0.27884 0.08632 0.14125 60 1PX 0.01484 0.00507 0.05423 -0.03777 0.02864 61 1PY -0.01528 -0.00223 0.09440 -0.04136 -0.12871 62 1PZ -0.00084 0.00547 -0.03211 0.03177 -0.02506 11 12 13 14 15 O O O O O Eigenvalues -- -0.84118 -0.79484 -0.69155 -0.68123 -0.66653 1 1 C 1S 0.21127 -0.07802 -0.04527 0.12504 0.01003 2 1PX -0.03751 -0.00025 -0.08991 0.02690 -0.12073 3 1PY -0.09681 -0.11086 0.06546 -0.04891 0.08304 4 1PZ 0.02288 -0.09266 -0.15068 0.10030 0.03235 5 2 C 1S -0.05933 0.16942 -0.01885 -0.20241 -0.06309 6 1PX -0.19768 0.03685 -0.07801 0.14616 -0.13746 7 1PY -0.00025 -0.12877 0.21624 0.05019 0.10888 8 1PZ 0.12760 0.07032 0.04897 0.04644 -0.08711 9 3 C 1S 0.05941 0.16939 -0.01908 0.20239 -0.06322 10 1PX 0.19767 0.03686 -0.07788 -0.14636 -0.13740 11 1PY -0.00036 0.12875 -0.21621 0.04988 -0.10888 12 1PZ -0.12759 0.07026 0.04916 -0.04645 -0.08700 13 4 C 1S -0.21133 -0.07804 -0.04506 -0.12509 0.01014 14 1PX 0.03744 -0.00020 -0.08990 -0.02723 -0.12077 15 1PY -0.09678 0.11082 -0.06536 -0.04908 -0.08290 16 1PZ -0.02290 -0.09271 -0.15051 -0.10048 0.03247 17 5 H 1S 0.12663 -0.02416 -0.02184 0.08297 0.06695 18 6 H 1S 0.09366 -0.03797 -0.13401 0.11628 -0.06687 19 7 H 1S -0.12666 -0.02418 -0.02178 -0.08294 0.06701 20 8 H 1S -0.09367 -0.03798 -0.13380 -0.11655 -0.06680 21 9 C 1S 0.14197 -0.19585 -0.03175 -0.02571 0.03968 22 1PX -0.02984 -0.14253 0.04075 -0.19627 0.16878 23 1PY -0.06871 -0.19257 0.16551 0.01314 -0.06076 24 1PZ 0.01676 0.19087 0.28244 -0.03221 0.02406 25 10 H 1S 0.05964 -0.14769 -0.22650 0.00132 0.02417 26 11 C 1S -0.14200 -0.19577 -0.03188 0.02567 0.03964 27 1PX 0.02982 -0.14246 0.04045 0.19646 0.16863 28 1PY -0.06869 0.19270 -0.16548 0.01295 0.06068 29 1PZ -0.01669 0.19083 0.28246 0.03253 0.02405 30 12 H 1S -0.05968 -0.14765 -0.22655 -0.00158 0.02413 31 13 H 1S 0.02733 0.14557 -0.15122 0.11756 -0.10119 32 14 H 1S -0.02729 0.14560 -0.15111 -0.11780 -0.10112 33 15 C 1S 0.31765 0.00654 -0.00788 -0.22773 0.00139 34 1PX -0.00622 0.00842 -0.06577 -0.11362 -0.02520 35 1PY 0.19212 0.07939 -0.14378 -0.13299 -0.11861 36 1PZ -0.00098 0.04551 0.04323 0.03494 -0.06858 37 16 H 1S 0.19605 0.02489 -0.09759 -0.22162 -0.04144 38 17 C 1S -0.31766 0.00658 -0.00814 0.22772 0.00123 39 1PX 0.00628 0.00840 -0.06582 0.11343 -0.02525 40 1PY 0.19209 -0.07943 0.14398 -0.13274 0.11872 41 1PZ 0.00089 0.04554 0.04323 -0.03489 -0.06858 42 18 H 1S -0.19605 0.02494 -0.09784 0.22143 -0.04164 43 19 O 1S -0.00003 -0.21809 -0.10928 -0.00003 0.13075 44 1PX 0.00010 0.19751 0.27994 0.00019 -0.23921 45 1PY 0.35030 -0.00007 -0.00028 0.27169 -0.00002 46 1PZ 0.00002 -0.05100 0.14062 0.00024 0.30698 47 20 C 1S 0.10047 0.29985 -0.00685 -0.12076 0.04658 48 1PX -0.19787 0.07317 0.09677 -0.16559 -0.03398 49 1PY -0.10550 0.01677 -0.14032 -0.17049 0.26791 50 1PZ 0.07594 0.01374 0.18646 0.11901 0.16746 51 21 O 1S -0.09330 -0.22044 0.10156 0.10870 -0.22468 52 1PX -0.05870 0.12995 -0.03465 -0.20918 0.20611 53 1PY -0.11729 -0.16778 0.08983 0.05082 -0.28156 54 1PZ 0.01752 -0.03457 0.17264 0.12823 0.01590 55 22 C 1S -0.10044 0.29983 -0.00705 0.12079 0.04647 56 1PX 0.19784 0.07311 0.09656 0.16564 -0.03425 57 1PY -0.10562 -0.01680 0.14055 -0.17059 -0.26779 58 1PZ -0.07590 0.01380 0.18662 -0.11860 0.16755 59 23 O 1S 0.09333 -0.22043 0.10172 -0.10869 -0.22462 60 1PX 0.05862 0.13006 -0.03505 0.20935 0.20621 61 1PY -0.11737 0.16771 -0.08984 0.05064 0.28139 62 1PZ -0.01748 -0.03458 0.17286 -0.12799 0.01592 16 17 18 19 20 O O O O O Eigenvalues -- -0.66010 -0.63042 -0.59974 -0.58575 -0.56732 1 1 C 1S 0.00656 -0.11653 -0.00332 -0.01163 -0.03036 2 1PX -0.17576 -0.00591 0.18583 0.26014 -0.07325 3 1PY -0.10579 0.04051 -0.00836 -0.01828 0.01736 4 1PZ 0.12243 -0.11318 0.15676 -0.06718 -0.04247 5 2 C 1S -0.00596 0.15509 -0.01385 -0.02432 -0.01392 6 1PX -0.15292 -0.01201 0.17182 0.10065 -0.06555 7 1PY -0.21720 -0.08809 -0.04537 0.02473 0.04066 8 1PZ -0.02752 0.03781 -0.11248 0.10517 0.03023 9 3 C 1S -0.00587 -0.15510 -0.01379 -0.02435 0.01393 10 1PX -0.15283 0.01193 0.17184 0.10062 0.06543 11 1PY 0.21730 -0.08804 0.04527 -0.02485 0.04061 12 1PZ -0.02755 -0.03777 -0.11249 0.10506 -0.03030 13 4 C 1S 0.00654 0.11653 -0.00338 -0.01161 0.03037 14 1PX -0.17570 0.00599 0.18587 0.26019 0.07306 15 1PY 0.10597 0.04059 0.00827 0.01806 0.01735 16 1PZ 0.12237 0.11321 0.15667 -0.06719 0.04246 17 5 H 1S 0.17048 -0.09002 -0.04984 -0.17399 0.02827 18 6 H 1S -0.01602 -0.10935 0.16470 0.12095 -0.07814 19 7 H 1S 0.17047 0.09006 -0.04987 -0.17399 -0.02811 20 8 H 1S -0.01610 0.10938 0.16465 0.12105 0.07803 21 9 C 1S 0.03774 -0.17202 0.01509 0.02241 -0.01794 22 1PX 0.00151 0.04531 0.04486 -0.17689 -0.07366 23 1PY -0.10199 0.04251 0.09974 -0.05071 0.02551 24 1PZ 0.07192 0.13682 -0.16483 0.00193 0.24691 25 10 H 1S 0.00075 -0.17954 0.09376 0.01559 -0.19232 26 11 C 1S 0.03767 0.17207 0.01506 0.02248 0.01792 27 1PX 0.00158 -0.04529 0.04484 -0.17670 0.07377 28 1PY 0.10199 0.04246 -0.09981 0.05081 0.02556 29 1PZ 0.07190 -0.13679 -0.16479 0.00178 -0.24699 30 12 H 1S 0.00070 0.17953 0.09373 0.01574 0.19239 31 13 H 1S 0.14070 -0.13376 0.02948 -0.02690 0.03854 32 14 H 1S 0.14063 0.13380 0.02944 -0.02681 -0.03854 33 15 C 1S 0.04654 0.10404 -0.00881 -0.00278 -0.05474 34 1PX 0.24194 0.06761 -0.10266 -0.00977 -0.06389 35 1PY 0.07626 0.05485 0.14814 -0.04972 -0.03049 36 1PZ -0.17907 -0.04243 0.03769 0.14258 0.02814 37 16 H 1S 0.20710 0.11957 -0.00335 -0.06417 -0.08638 38 17 C 1S 0.04660 -0.10403 -0.00876 -0.00278 0.05474 39 1PX 0.24192 -0.06746 -0.10272 -0.00964 0.06384 40 1PY -0.07646 0.05485 -0.14810 0.04971 -0.03035 41 1PZ -0.17906 0.04237 0.03769 0.14254 -0.02819 42 18 H 1S 0.20715 -0.11948 -0.00330 -0.06406 0.08629 43 19 O 1S 0.07743 -0.00001 -0.14144 0.19129 -0.00008 44 1PX 0.05996 0.00015 0.36300 -0.17311 0.00002 45 1PY -0.00009 0.22298 -0.00011 -0.00004 -0.05209 46 1PZ 0.27061 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0.000000 0.000000 21 O 0.000000 0.000000 6.255004 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.694776 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254941 Mulliken charges: 1 1 C -0.164481 2 C -0.066971 3 C -0.066983 4 C -0.164502 5 H 0.097229 6 H 0.098660 7 H 0.097257 8 H 0.098644 9 C -0.136893 10 H 0.142357 11 C -0.136903 12 H 0.142373 13 H 0.122513 14 H 0.122501 15 C -0.163533 16 H 0.145555 17 C -0.163564 18 H 0.145552 19 O -0.249311 20 C 0.305220 21 O -0.255004 22 C 0.305224 23 O -0.254941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031408 2 C 0.055531 3 C 0.055530 4 C 0.031399 9 C 0.005464 11 C 0.005470 15 C -0.017979 17 C -0.018012 19 O -0.249311 20 C 0.305220 21 O -0.255004 22 C 0.305224 23 O -0.254941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9894 Y= -0.0019 Z= -1.6552 Tot= 5.2568 N-N= 4.753776458139D+02 E-N=-8.523657613922D+02 KE=-4.740249246102D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.593421 -1.442946 2 O -1.482907 -1.310881 3 O -1.453834 -1.222864 4 O -1.373693 -1.141425 5 O -1.215437 -1.106018 6 O -1.210976 -1.130118 7 O -1.179717 -1.108975 8 O -0.975014 -0.883169 9 O -0.901594 -0.832844 10 O -0.872386 -0.812556 11 O -0.841182 -0.781804 12 O -0.794838 -0.739394 13 O -0.691555 -0.656175 14 O -0.681229 -0.641562 15 O -0.666528 -0.604218 16 O -0.660100 -0.626339 17 O -0.630424 -0.595257 18 O -0.599743 -0.548095 19 O -0.585749 -0.541250 20 O -0.567317 -0.529588 21 O -0.552673 -0.513773 22 O -0.549845 -0.511633 23 O -0.531385 -0.489380 24 O -0.516746 -0.512038 25 O -0.512262 -0.512820 26 O -0.506969 -0.483363 27 O -0.489077 -0.491166 28 O -0.460037 -0.421719 29 O -0.447357 -0.428976 30 O -0.442996 -0.431210 31 O -0.431118 -0.448956 32 O -0.429443 -0.406149 33 O -0.418004 -0.408031 34 O -0.387876 -0.386555 35 V 0.006005 -0.265251 36 V 0.019972 -0.267772 37 V 0.034894 -0.244038 38 V 0.055090 -0.247712 39 V 0.078881 -0.237663 40 V 0.089892 -0.241537 41 V 0.091049 -0.211816 42 V 0.102573 -0.241332 43 V 0.112775 -0.226621 44 V 0.120252 -0.254037 45 V 0.124989 -0.244464 46 V 0.125020 -0.254311 47 V 0.127526 -0.265154 48 V 0.132025 -0.241707 49 V 0.133488 -0.280559 50 V 0.135581 -0.286063 51 V 0.144826 -0.255904 52 V 0.149602 -0.233328 53 V 0.157438 -0.225551 54 V 0.160644 -0.260959 55 V 0.160740 -0.259345 56 V 0.165774 -0.271017 57 V 0.166631 -0.251666 58 V 0.179334 -0.196979 59 V 0.187939 -0.105383 60 V 0.193137 -0.173838 61 V 0.219878 -0.080208 62 V 0.224088 -0.088583 Total kinetic energy from orbitals=-4.740249246102D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RAM1|ZDO|C10H10O3|AM5713|04-Feb-20 16|0||# opt am1 geom=connectivity gfprint integral=grid=ultrafine pop= full||Exo Product AM1 Opt to Min||0,1|C,-4.3521483481,0.3152055347,-0. 0285903301|C,-2.8627139316,-0.0423642054,0.0737665559|C,-3.1585616514, 2.5193933169,0.0568725349|C,-4.5271298355,1.8305449662,-0.0384050272|H ,-4.7777027247,-0.133456822,-0.9632000308|H,-4.8962958057,-0.133548097 6,0.8403620018|H,-5.0427540172,2.1584832148,-0.9778114867|H,-5.1600939 327,2.1545280975,0.825828116|C,-2.1300262121,0.5524137869,-1.138261914 3|H,-1.0463430135,0.268204112,-1.1015030844|C,-2.3077755387,2.09137829 72,-1.148494304|H,-1.3174799948,2.6156051326,-1.1172099319|H,-3.272622 7436,3.6314887725,0.0770400068|H,-2.7202297235,-1.1508130505,0.1086372 718|C,-2.4687298318,1.9856430504,1.2825396475|H,-2.153901082,2.6755595 201,2.0698120014|C,-2.3142938675,0.6505083927,1.2912007948|H,-1.851968 404,0.0608070836,2.08707194|O,-3.1652974741,1.1988298549,-3.2040883273 |C,-2.9710085287,2.376712892,-2.4757990736|O,-3.3400194277,3.403457171 3,-3.0215686045|C,-2.708340651,0.1058969327,-2.46081609|O,-2.832651260 2,-0.9848065135,-2.992869036||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .1599093|RMSD=6.894e-009|RMSF=3.137e-005|Dipole=0.6406752,0.0867557,1. 9645251|PG=C01 [X(C10H10O3)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 12:24:15 2016.