Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11272. 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 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extensi on\Ex_cybut_pm6opt_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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=3900000,71=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; 1/11=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=3900000,71=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; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17308 -0.46154 0. C 1.71632 -0.46154 0. C 1.71626 1.08165 0. C 0.17303 1.08165 -0.00027 H 2.16923 -0.91435 -0.90662 H 2.16919 1.53441 -0.90666 H -0.58358 1.83824 -0.00053 H -0.58352 -1.21815 0.00013 C 2.34438 1.71033 1.2577 C 2.34463 -1.09009 1.25768 O 3.18609 2.63942 1.14863 O 2.3414 -2.33914 1.41078 O 1.96987 1.23671 2.55397 O 2.93375 -0.25149 2.25497 C 2.10424 2.29514 3.50611 H 1.66428 1.99735 4.43491 H 3.14155 2.51075 3.65571 H 1.60741 3.16929 3.14016 C 3.86253 -1.01299 3.0311 H 3.32887 -1.70924 3.64375 H 4.52157 -1.5452 2.37741 H 4.43211 -0.35431 3.6529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 1.11 estimate D2E/DX2 ! ! R6 R(2,10) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.5432 estimate D2E/DX2 ! ! R8 R(3,6) 1.11 estimate D2E/DX2 ! ! R9 R(3,9) 1.54 estimate D2E/DX2 ! ! R10 R(4,7) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.2584 estimate D2E/DX2 ! ! R12 R(9,13) 1.43 estimate D2E/DX2 ! ! R13 R(10,12) 1.2584 estimate D2E/DX2 ! ! R14 R(10,14) 1.43 estimate D2E/DX2 ! ! R15 R(13,15) 1.43 estimate D2E/DX2 ! ! R16 R(14,19) 1.43 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! R20 R(19,20) 1.07 estimate D2E/DX2 ! ! R21 R(19,21) 1.07 estimate D2E/DX2 ! ! R22 R(19,22) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(2,1,8) 134.9992 estimate D2E/DX2 ! ! A3 A(4,1,8) 134.9992 estimate D2E/DX2 ! ! A4 A(1,2,3) 89.9977 estimate D2E/DX2 ! ! A5 A(1,2,5) 114.0807 estimate D2E/DX2 ! ! A6 A(1,2,10) 114.0787 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.0763 estimate D2E/DX2 ! ! A8 A(3,2,10) 114.0896 estimate D2E/DX2 ! ! A9 A(5,2,10) 109.5156 estimate D2E/DX2 ! ! A10 A(2,3,4) 90.0022 estimate D2E/DX2 ! ! A11 A(2,3,6) 114.0706 estimate D2E/DX2 ! ! A12 A(2,3,9) 114.093 estimate D2E/DX2 ! ! A13 A(4,3,6) 114.0724 estimate D2E/DX2 ! ! A14 A(4,3,9) 114.0802 estimate D2E/DX2 ! ! A15 A(6,3,9) 109.5196 estimate D2E/DX2 ! ! A16 A(1,4,3) 89.9985 estimate D2E/DX2 ! ! A17 A(1,4,7) 135.0007 estimate D2E/DX2 ! ! A18 A(3,4,7) 135.0007 estimate D2E/DX2 ! ! A19 A(3,9,11) 120.2269 estimate D2E/DX2 ! ! A20 A(3,9,13) 119.8865 estimate D2E/DX2 ! ! A21 A(11,9,13) 119.8865 estimate D2E/DX2 ! ! A22 A(2,10,12) 120.2269 estimate D2E/DX2 ! ! A23 A(2,10,14) 119.8865 estimate D2E/DX2 ! ! A24 A(12,10,14) 119.8865 estimate D2E/DX2 ! ! A25 A(9,13,15) 109.5 estimate D2E/DX2 ! ! A26 A(10,14,19) 109.5 estimate D2E/DX2 ! ! A27 A(13,15,16) 109.4712 estimate D2E/DX2 ! ! A28 A(13,15,17) 109.4712 estimate D2E/DX2 ! ! A29 A(13,15,18) 109.4712 estimate D2E/DX2 ! ! A30 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A31 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A32 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A33 A(14,19,20) 109.4712 estimate D2E/DX2 ! ! A34 A(14,19,21) 109.4712 estimate D2E/DX2 ! ! A35 A(14,19,22) 109.4712 estimate D2E/DX2 ! ! A36 A(20,19,21) 109.4713 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.4712 estimate D2E/DX2 ! ! A38 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.01 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -116.53 estimate D2E/DX2 ! ! D3 D(4,1,2,10) 116.5645 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -179.99 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 63.47 estimate D2E/DX2 ! ! D6 D(8,1,2,10) -63.4355 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.01 estimate D2E/DX2 ! ! D8 D(2,1,4,7) 179.99 estimate D2E/DX2 ! ! D9 D(8,1,4,3) 179.99 estimate D2E/DX2 ! ! D10 D(8,1,4,7) -0.01 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.01 estimate D2E/DX2 ! ! D12 D(1,2,3,6) -116.5456 estimate D2E/DX2 ! ! D13 D(1,2,3,9) 116.5393 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 116.5339 estimate D2E/DX2 ! ! D15 D(5,2,3,6) -0.0017 estimate D2E/DX2 ! ! D16 D(5,2,3,9) -126.9168 estimate D2E/DX2 ! ! D17 D(10,2,3,4) -116.5547 estimate D2E/DX2 ! ! D18 D(10,2,3,6) 126.9097 estimate D2E/DX2 ! ! D19 D(10,2,3,9) -0.0054 estimate D2E/DX2 ! ! D20 D(1,2,10,12) 74.7149 estimate D2E/DX2 ! ! D21 D(1,2,10,14) -105.2851 estimate D2E/DX2 ! ! D22 D(3,2,10,12) 176.2374 estimate D2E/DX2 ! ! D23 D(3,2,10,14) -3.7626 estimate D2E/DX2 ! ! D24 D(5,2,10,12) -54.5223 estimate D2E/DX2 ! ! D25 D(5,2,10,14) 125.4777 estimate D2E/DX2 ! ! D26 D(2,3,4,1) 0.01 estimate D2E/DX2 ! ! D27 D(2,3,4,7) -179.99 estimate D2E/DX2 ! ! D28 D(6,3,4,1) 116.544 estimate D2E/DX2 ! ! D29 D(6,3,4,7) -63.456 estimate D2E/DX2 ! ! D30 D(9,3,4,1) -116.5508 estimate D2E/DX2 ! ! D31 D(9,3,4,7) 63.4492 estimate D2E/DX2 ! ! D32 D(2,3,9,11) 132.4891 estimate D2E/DX2 ! ! D33 D(2,3,9,13) -47.5109 estimate D2E/DX2 ! ! D34 D(4,3,9,11) -125.9803 estimate D2E/DX2 ! ! D35 D(4,3,9,13) 54.0197 estimate D2E/DX2 ! ! D36 D(6,3,9,11) 3.2503 estimate D2E/DX2 ! ! D37 D(6,3,9,13) -176.7497 estimate D2E/DX2 ! ! D38 D(3,9,13,15) -151.4546 estimate D2E/DX2 ! ! D39 D(11,9,13,15) 28.5454 estimate D2E/DX2 ! ! D40 D(2,10,14,19) -158.2793 estimate D2E/DX2 ! ! D41 D(12,10,14,19) 21.7207 estimate D2E/DX2 ! ! D42 D(9,13,15,16) 170.0829 estimate D2E/DX2 ! ! D43 D(9,13,15,17) -69.9171 estimate D2E/DX2 ! ! D44 D(9,13,15,18) 50.0829 estimate D2E/DX2 ! ! D45 D(10,14,19,20) -70.3385 estimate D2E/DX2 ! ! D46 D(10,14,19,21) 49.6615 estimate D2E/DX2 ! ! D47 D(10,14,19,22) 169.6615 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173077 -0.461538 0.000000 2 6 0 1.716324 -0.461538 0.000000 3 6 0 1.716263 1.081652 0.000000 4 6 0 0.173034 1.081649 -0.000270 5 1 0 2.169232 -0.914351 -0.906615 6 1 0 2.169189 1.534406 -0.906656 7 1 0 -0.583582 1.838242 -0.000535 8 1 0 -0.583517 -1.218153 0.000132 9 6 0 2.344384 1.710335 1.257705 10 6 0 2.344630 -1.090087 1.257680 11 8 0 3.186092 2.639420 1.148627 12 8 0 2.341401 -2.339135 1.410779 13 8 0 1.969868 1.236707 2.553974 14 8 0 2.933748 -0.251488 2.254972 15 6 0 2.104235 2.295139 3.506112 16 1 0 1.664280 1.997348 4.434907 17 1 0 3.141555 2.510751 3.655712 18 1 0 1.607412 3.169292 3.140156 19 6 0 3.862531 -1.012987 3.031105 20 1 0 3.328868 -1.709242 3.643748 21 1 0 4.521574 -1.545197 2.377411 22 1 0 4.432114 -0.354314 3.652896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543247 0.000000 3 C 2.182397 1.543190 0.000000 4 C 1.543187 2.182469 1.543229 0.000000 5 H 2.238666 1.110007 2.238562 2.964841 0.000000 6 H 2.964841 2.238505 1.110024 2.238562 2.448757 7 H 2.421058 3.252469 2.421098 1.070000 3.996965 8 H 1.070000 2.421102 3.252397 2.421045 2.914123 9 C 3.318649 2.587144 1.540000 2.586988 3.406455 10 C 2.586982 1.540000 2.587093 3.318840 2.178490 11 O 4.473651 3.618772 2.430306 3.581220 4.229340 12 O 3.196450 2.430306 3.752716 4.288897 2.725796 13 O 3.554614 3.077516 2.571214 3.126790 4.079519 14 O 3.570760 2.571214 2.888673 3.805905 3.319564 15 C 4.860192 4.476893 3.730402 4.182919 5.456850 16 H 5.285660 5.071216 4.528753 4.767925 6.104492 17 H 5.568716 4.922400 4.175885 4.921449 5.787190 18 H 5.010072 4.801601 3.772356 4.034597 5.776516 19 C 4.806637 3.754716 4.263985 5.214318 4.287496 20 H 4.979225 4.175400 4.864821 5.570209 4.762606 21 H 5.073049 3.833514 4.519091 5.609232 4.088558 22 H 5.612000 4.553094 4.772997 5.792010 5.120881 6 7 8 9 10 6 H 0.000000 7 H 2.913952 0.000000 8 H 3.997028 3.056395 0.000000 9 C 2.178555 3.189437 4.327832 0.000000 10 C 3.406331 4.328121 3.189337 2.800422 0.000000 11 O 2.545455 4.021555 5.514514 1.258400 3.824811 12 O 4.517132 5.291295 3.435355 4.052363 1.258400 13 O 3.479126 3.661620 4.366717 1.430000 2.689758 14 O 3.710776 4.671818 4.288344 2.278298 1.430000 15 C 4.478332 4.441811 5.644389 2.335595 4.070994 16 H 5.385308 4.975071 5.921086 3.261829 4.482176 17 H 4.765916 5.262799 6.414371 2.650771 4.399055 18 H 4.400583 4.054144 5.823194 2.493051 4.714819 19 C 4.986239 6.090013 5.384814 3.586948 2.335595 20 H 5.707214 6.416596 5.368786 4.284381 2.654317 21 H 5.079642 6.570000 5.640954 4.073375 2.489982 22 H 5.429329 6.581190 6.264619 3.789239 3.261290 11 12 13 14 15 11 O 0.000000 12 O 5.056505 0.000000 13 O 2.328477 3.772476 0.000000 14 O 3.105645 2.328477 1.798108 0.000000 15 C 2.616616 5.091480 1.430000 2.956138 0.000000 16 H 3.678016 5.330002 2.051796 3.379486 1.070000 17 H 2.510780 5.403829 2.051796 3.104066 1.070000 18 H 2.595993 5.819987 2.051796 3.774182 1.070000 19 C 4.164297 2.588042 2.978414 1.430000 3.776365 20 H 5.015664 2.521509 3.422442 2.051796 4.189718 21 H 4.561189 2.513537 3.779070 2.051796 4.676075 22 H 4.097119 3.652080 3.130757 2.051796 3.529897 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 19 C 3.983100 3.650572 4.752779 0.000000 20 H 4.139516 4.224166 5.197799 1.070000 0.000000 21 H 4.994701 4.470931 5.594687 1.070000 1.747303 22 H 3.715207 3.142317 4.545068 1.070000 1.747303 21 22 21 H 0.000000 22 H 1.747303 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.905752 -1.592104 -0.740272 2 6 0 -1.527650 -0.705972 0.465308 3 6 0 -0.235530 -1.526228 0.662896 4 6 0 -0.613762 -2.412516 -0.542505 5 1 0 -2.238942 -0.769814 1.315075 6 1 0 -0.188593 -2.071404 1.628677 7 1 0 -0.165759 -3.249266 -1.036512 8 1 0 -2.724580 -1.624308 -1.428300 9 6 0 1.059472 -0.716503 0.465630 10 6 0 -1.285313 0.772075 0.107189 11 8 0 1.990319 -0.794939 1.308804 12 8 0 -2.257122 1.529442 -0.148843 13 8 0 1.204692 0.127413 -0.679628 14 8 0 0.048622 1.285666 0.065451 15 6 0 2.589212 0.234924 -1.020871 16 1 0 2.686026 0.718968 -1.970201 17 1 0 3.097012 0.809112 -0.274315 18 1 0 3.020567 -0.742865 -1.073434 19 6 0 0.017900 2.707037 0.219266 20 1 0 -0.396404 3.152186 -0.661128 21 1 0 -0.585753 2.961260 1.065360 22 1 0 1.012868 3.071208 0.368660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1493453 1.0435389 0.6670086 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.601349296340 -3.008639623712 -1.398910408182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.886840482426 -1.334094122246 0.879304451376 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.445087543829 -2.884153826296 1.252691242214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.159842144473 -4.558994515945 -1.025186019045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.230987149917 -1.454737575572 2.485131696114 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.356389984657 -3.914385400525 3.077754202876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.313239585615 -6.140222517065 -1.958724549869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -5.148710270554 -3.069497572619 -2.699095964404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.002112477085 -1.353994998109 0.879913207214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -2.428888921757 1.459010109983 0.202557362550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.761158171286 -1.502217803614 2.473281154822 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.265342572552 2.890226311835 -0.281272515614 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 2.276538840853 0.240775375569 -1.284311394546 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 0.091882863017 2.429555979011 0.123685306192 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 4.892901799968 0.443941220255 -1.929167241186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 5.075853326146 1.358653281643 -3.723141259820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 5.852504263943 1.529000209917 -0.518379429083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 5.708045153271 -1.403810754596 -2.028495364914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 0.033825750303 5.115558933523 0.414353529279 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -0.749094406324 5.956768921233 -1.249351357006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -1.106912031330 5.595970699538 2.013238779077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 1.914042433022 5.803742740927 0.696666094882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.0211509786 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.978261862985E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9975 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15727 -1.15244 -1.11703 -1.11304 -1.11073 Alpha occ. eigenvalues -- -0.96407 -0.93836 -0.88826 -0.87395 -0.78350 Alpha occ. eigenvalues -- -0.77316 -0.70674 -0.66997 -0.66499 -0.62998 Alpha occ. eigenvalues -- -0.60919 -0.60613 -0.59901 -0.57001 -0.55056 Alpha occ. eigenvalues -- -0.53939 -0.51897 -0.50987 -0.50066 -0.49403 Alpha occ. eigenvalues -- -0.47789 -0.47540 -0.46540 -0.41777 -0.41189 Alpha occ. eigenvalues -- -0.40272 -0.37508 -0.36273 Alpha virt. eigenvalues -- -0.02118 0.00176 0.00961 0.01351 0.05633 Alpha virt. eigenvalues -- 0.08159 0.08962 0.09546 0.10501 0.11750 Alpha virt. eigenvalues -- 0.12177 0.12568 0.14115 0.15615 0.16090 Alpha virt. eigenvalues -- 0.17353 0.18093 0.19289 0.19651 0.19845 Alpha virt. eigenvalues -- 0.20011 0.20113 0.20541 0.21856 0.22409 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15727 -1.15244 -1.11703 -1.11304 -1.11073 1 1 C 1S -0.00436 0.08647 0.28366 0.02418 -0.15885 2 1PX 0.00510 0.03498 0.10096 0.00041 -0.07039 3 1PY -0.01065 0.02161 0.02891 0.01072 0.00059 4 1PZ -0.00141 0.03656 0.10667 0.00593 -0.05734 5 2 C 1S -0.03610 0.17979 0.40734 0.03927 -0.19284 6 1PX 0.01570 0.03884 0.06091 -0.02333 -0.08173 7 1PY -0.05312 0.03328 -0.07459 0.02496 0.09144 8 1PZ 0.01080 -0.02443 -0.05103 -0.01670 0.02189 9 3 C 1S 0.06747 0.17521 0.38179 -0.06471 -0.23142 10 1PX 0.05570 0.01458 -0.10001 -0.05098 0.07840 11 1PY 0.01710 0.04556 0.02102 -0.00384 -0.01743 12 1PZ -0.00168 -0.02456 -0.06906 -0.03396 0.06377 13 4 C 1S 0.01779 0.08420 0.27218 0.00059 -0.17887 14 1PX 0.00994 -0.00432 -0.04567 -0.00926 0.02634 15 1PY 0.00785 0.04509 0.11560 0.00297 -0.07351 16 1PZ 0.00893 0.02977 0.08031 -0.00903 -0.04936 17 5 H 1S -0.01708 0.06245 0.14506 0.01756 -0.05339 18 6 H 1S 0.02857 0.06150 0.13293 -0.04396 -0.06793 19 7 H 1S 0.00643 0.01960 0.06568 -0.00081 -0.04461 20 8 H 1S -0.00355 0.02050 0.07076 0.00933 -0.03516 21 9 C 1S 0.33193 0.32964 0.06897 -0.14458 0.01085 22 1PX 0.14839 0.08852 -0.11966 -0.10995 0.16324 23 1PY 0.04429 0.02984 -0.08388 0.11400 -0.02559 24 1PZ 0.01840 0.02427 0.04606 -0.28719 0.13835 25 10 C 1S -0.28809 0.35915 0.12039 0.09010 0.08192 26 1PX 0.03382 -0.01588 -0.14255 -0.15445 -0.30286 27 1PY -0.14562 0.10517 -0.13214 0.02276 0.14100 28 1PZ 0.02943 -0.02084 0.00538 -0.02398 -0.05135 29 11 O 1S 0.35586 0.31448 -0.02094 -0.49077 0.30346 30 1PX -0.12932 -0.12488 -0.02797 0.16068 -0.06799 31 1PY 0.02371 0.01881 -0.02026 0.01332 0.00257 32 1PZ -0.14835 -0.12984 0.01477 0.09599 -0.06472 33 12 O 1S -0.32584 0.33261 0.12533 0.25408 0.51084 34 1PX -0.15150 0.16153 0.02135 0.06321 0.12144 35 1PY 0.08662 -0.10076 -0.07853 -0.07510 -0.11895 36 1PZ -0.03644 0.03990 0.01533 0.02089 0.03944 37 13 O 1S 0.39673 0.30579 -0.22235 0.55064 -0.17045 38 1PX 0.11158 0.07303 -0.09560 0.11535 0.02655 39 1PY -0.06603 -0.06513 -0.00849 -0.03791 0.01836 40 1PZ 0.09110 0.08418 0.00150 0.00697 -0.02569 41 14 O 1S -0.34678 0.38557 -0.37604 -0.23451 -0.42479 42 1PX 0.13376 -0.12831 0.02845 0.03121 0.03915 43 1PY -0.08922 0.04308 -0.12162 -0.05445 -0.01083 44 1PZ -0.00670 0.01734 -0.01225 -0.01749 -0.01675 45 15 C 1S 0.18237 0.13767 -0.13723 0.21625 -0.01718 46 1PX -0.09508 -0.07152 0.06108 -0.12971 0.03072 47 1PY -0.02859 -0.02381 0.00554 -0.01482 0.00079 48 1PZ 0.05454 0.04449 -0.02231 0.02860 -0.00353 49 16 H 1S 0.05370 0.03990 -0.04986 0.07834 -0.00613 50 17 H 1S 0.07574 0.05946 -0.05556 0.07281 -0.00224 51 18 H 1S 0.08120 0.06336 -0.05286 0.07803 -0.00227 52 19 C 1S -0.16700 0.16196 -0.19125 -0.09018 -0.11019 53 1PX 0.03352 -0.03137 0.00208 -0.00077 -0.00823 54 1PY 0.09683 -0.10049 0.10108 0.05703 0.09039 55 1PZ 0.00999 -0.00790 0.01065 0.00329 0.00623 56 20 H 1S -0.06963 0.06729 -0.07133 -0.02944 -0.03256 57 21 H 1S -0.07460 0.07400 -0.07193 -0.03150 -0.03417 58 22 H 1S -0.04711 0.04874 -0.07035 -0.03077 -0.04023 6 7 8 9 10 O O O O O Eigenvalues -- -0.96407 -0.93836 -0.88826 -0.87395 -0.78350 1 1 C 1S 0.18659 -0.04604 -0.21043 0.38429 0.19967 2 1PX 0.04132 0.02825 0.06680 0.06164 0.00827 3 1PY -0.03056 -0.05325 -0.10176 -0.11304 -0.05668 4 1PZ 0.03049 -0.02192 -0.04697 -0.04599 -0.13344 5 2 C 1S 0.03906 -0.18392 -0.34149 -0.19371 -0.17900 6 1PX -0.04314 0.03718 0.14124 -0.07939 0.00186 7 1PY -0.13164 -0.10387 -0.09991 -0.17548 0.15158 8 1PZ -0.02632 0.01712 0.05096 -0.14457 -0.18144 9 3 C 1S 0.02942 0.16142 0.34496 -0.19257 -0.20500 10 1PX -0.10007 0.09846 0.17354 -0.09171 0.15996 11 1PY -0.09848 -0.02843 -0.08078 -0.16345 0.03786 12 1PZ -0.02565 -0.02822 -0.00707 -0.13683 -0.17459 13 4 C 1S 0.17870 0.10798 0.19193 0.37612 0.20579 14 1PX -0.05528 0.04148 0.11793 -0.11961 -0.02136 15 1PY 0.02655 0.00874 -0.00985 0.00019 -0.03840 16 1PZ 0.01410 0.03040 0.07468 -0.07416 -0.14267 17 5 H 1S 0.02478 -0.08248 -0.17442 -0.11194 -0.16495 18 6 H 1S 0.02375 0.06678 0.17217 -0.10703 -0.18467 19 7 H 1S 0.06179 0.04979 0.10390 0.17574 0.15193 20 8 H 1S 0.06509 -0.02463 -0.10998 0.17972 0.14477 21 9 C 1S -0.19279 0.20069 0.18064 -0.17401 0.23158 22 1PX 0.08231 -0.09084 -0.16095 0.14681 0.01256 23 1PY -0.08036 -0.00238 -0.13416 0.06028 0.03085 24 1PZ 0.08399 -0.09015 -0.00047 -0.01199 -0.11964 25 10 C 1S -0.17805 -0.23259 -0.15446 -0.18008 0.24724 26 1PX -0.10777 -0.10844 0.03396 -0.00108 0.10114 27 1PY 0.03050 0.10512 0.18799 0.13864 0.00344 28 1PZ -0.00167 -0.02546 -0.05009 -0.08617 -0.01756 29 11 O 1S 0.07009 -0.10987 -0.20394 0.18286 -0.16776 30 1PX 0.04266 -0.04599 -0.06047 0.06707 -0.05326 31 1PY -0.01623 -0.00928 -0.04273 0.01613 0.02674 32 1PZ 0.01822 -0.02188 -0.01796 0.01523 -0.12694 33 12 O 1S 0.02313 0.14705 0.19869 0.15961 -0.20778 34 1PX -0.03263 -0.02616 -0.00270 -0.02739 0.13523 35 1PY 0.03332 0.05338 0.06596 0.04943 -0.05483 36 1PZ -0.00334 -0.00883 -0.02072 -0.03779 0.01198 37 13 O 1S -0.17176 0.18129 -0.17807 0.12754 -0.19433 38 1PX 0.23152 -0.15732 0.03740 -0.01894 -0.05045 39 1PY 0.08384 -0.10164 -0.02957 0.05106 -0.20198 40 1PZ -0.17319 0.12883 -0.00650 -0.02095 0.18184 41 14 O 1S -0.15837 -0.16574 0.12933 0.20142 -0.19090 42 1PX 0.08670 0.14411 -0.00519 0.05645 -0.23157 43 1PY 0.28118 0.20147 -0.04171 -0.00655 -0.12788 44 1PZ 0.01933 0.00249 -0.00932 -0.04598 0.02331 45 15 C 1S 0.40832 -0.38909 0.24207 -0.14703 0.07845 46 1PX 0.03338 -0.06215 0.09109 -0.07073 0.15180 47 1PY 0.01590 -0.01937 -0.00364 0.00590 -0.06144 48 1PZ -0.03179 0.03532 -0.03020 0.01771 0.02162 49 16 H 1S 0.20406 -0.20021 0.13006 -0.07908 0.01979 50 17 H 1S 0.18526 -0.18264 0.11946 -0.07627 0.06688 51 18 H 1S 0.18531 -0.18210 0.13529 -0.08645 0.10507 52 19 C 1S 0.38898 0.39582 -0.22130 -0.21875 0.10110 53 1PX 0.02149 0.02455 -0.00690 0.01177 -0.08185 54 1PY 0.03123 0.06243 -0.07141 -0.10481 0.14191 55 1PZ 0.00235 0.00470 -0.01258 -0.02653 0.02941 56 20 H 1S 0.17515 0.18625 -0.10908 -0.11371 0.08512 57 21 H 1S 0.17345 0.18354 -0.11446 -0.13015 0.10707 58 22 H 1S 0.19241 0.20188 -0.11935 -0.11780 0.03639 11 12 13 14 15 O O O O O Eigenvalues -- -0.77316 -0.70674 -0.66997 -0.66499 -0.62998 1 1 C 1S 0.26833 0.32519 0.05614 0.05538 0.06707 2 1PX -0.13431 -0.19097 -0.14330 -0.07025 -0.19463 3 1PY 0.08285 0.02626 -0.01359 0.00822 -0.13714 4 1PZ -0.00801 -0.13106 -0.09603 -0.15397 -0.11930 5 2 C 1S 0.10402 -0.16442 0.03661 -0.05845 0.02310 6 1PX -0.11692 0.04302 -0.21193 0.03082 -0.12046 7 1PY -0.09924 -0.12062 0.15522 0.23866 -0.04621 8 1PZ -0.05285 -0.12329 0.09974 -0.10267 0.32919 9 3 C 1S -0.10456 0.15449 -0.02747 0.01114 0.01080 10 1PX 0.04776 0.11891 0.19397 0.21251 -0.05638 11 1PY 0.16507 0.03246 -0.07693 0.07407 -0.07166 12 1PZ 0.01923 0.15109 0.10929 0.02125 0.31703 13 4 C 1S -0.28485 -0.30721 0.09038 0.07301 0.05973 14 1PX -0.11889 -0.13434 0.08227 0.06798 -0.01897 15 1PY 0.09220 0.16516 -0.17382 -0.09882 -0.24455 16 1PZ -0.02965 0.06506 -0.09293 -0.12082 -0.09448 17 5 H 1S 0.07193 -0.14322 0.14872 -0.09528 0.23155 18 6 H 1S -0.08503 0.14215 0.07912 0.00450 0.20771 19 7 H 1S -0.20333 -0.28767 0.18078 0.13933 0.18050 20 8 H 1S 0.19250 0.30410 0.13620 0.12423 0.18540 21 9 C 1S 0.26000 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27 28 29 30 O O O O O Eigenvalues -- -0.47789 -0.47540 -0.46540 -0.41777 -0.41189 1 1 C 1S 0.05669 -0.04716 0.05664 0.02029 -0.02198 2 1PX 0.07531 -0.25080 0.05668 0.11982 -0.06919 3 1PY 0.14456 0.20118 0.19157 0.02381 -0.02266 4 1PZ 0.20927 -0.06970 0.20109 -0.07067 -0.00526 5 2 C 1S 0.01561 0.07365 0.04573 0.05283 0.01864 6 1PX -0.13556 0.26086 0.08255 -0.07631 0.07320 7 1PY 0.00942 -0.11232 -0.19457 0.23557 0.04180 8 1PZ -0.28351 -0.05079 -0.29206 -0.03899 0.00260 9 3 C 1S -0.06660 0.05096 -0.00872 0.00377 -0.05280 10 1PX 0.09468 -0.24316 -0.01718 0.16308 -0.14631 11 1PY -0.13656 0.10335 0.18606 -0.08272 -0.09599 12 1PZ 0.17320 -0.15412 0.29711 0.02909 -0.04025 13 4 C 1S -0.01509 -0.04229 -0.08809 0.02578 0.01483 14 1PX -0.02343 0.30059 -0.01489 -0.01927 0.01251 15 1PY -0.08067 -0.11074 -0.23549 0.11022 -0.02897 16 1PZ -0.02379 0.06338 -0.24003 -0.05162 0.11450 17 5 H 1S -0.09173 -0.11721 -0.18503 0.03944 -0.03509 18 6 H 1S 0.13675 -0.12634 0.12517 0.06676 -0.02104 19 7 H 1S 0.04210 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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109570 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194219 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147803 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.812428 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810139 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 6.514786 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.341270 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.339124 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.209742 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843682 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.846924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860668 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.222123 0.000000 0.000000 0.000000 20 H 0.000000 0.847220 0.000000 0.000000 21 H 0.000000 0.000000 0.857182 0.000000 22 H 0.000000 0.000000 0.000000 0.843980 Mulliken charges: 1 1 C -0.109570 2 C -0.194219 3 C -0.204042 4 C -0.147803 5 H 0.187572 6 H 0.189861 7 H 0.169509 8 H 0.172326 9 C 0.607808 10 C 0.573477 11 O -0.518218 12 O -0.514786 13 O -0.341270 14 O -0.339124 15 C -0.209742 16 H 0.156318 17 H 0.153076 18 H 0.139332 19 C -0.222123 20 H 0.152780 21 H 0.142818 22 H 0.156020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062756 2 C -0.006647 3 C -0.014180 4 C 0.021706 9 C 0.607808 10 C 0.573477 11 O -0.518218 12 O -0.514786 13 O -0.341270 14 O -0.339124 15 C 0.238984 19 C 0.229495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4596 Y= -1.5037 Z= -0.9046 Tot= 1.8140 N-N= 4.410211509786D+02 E-N=-7.976681656182D+02 KE=-3.970935874374D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.157269 -0.973483 2 O -1.152444 -0.990130 3 O -1.117034 -1.050585 4 O -1.113042 -0.915678 5 O -1.110735 -0.942112 6 O -0.964067 -0.922117 7 O -0.938364 -0.905137 8 O -0.888256 -0.866810 9 O -0.873951 -0.852722 10 O -0.783504 -0.721184 11 O -0.773157 -0.705683 12 O -0.706741 -0.677255 13 O -0.669972 -0.577312 14 O -0.664985 -0.572819 15 O -0.629985 -0.574164 16 O -0.609192 -0.519378 17 O -0.606131 -0.507569 18 O -0.599014 -0.541512 19 O -0.570014 -0.498122 20 O -0.550559 -0.490668 21 O -0.539389 -0.506946 22 O -0.518972 -0.457002 23 O -0.509873 -0.460562 24 O -0.500662 -0.470790 25 O -0.494025 -0.422628 26 O -0.477894 -0.425049 27 O -0.475397 -0.408701 28 O -0.465405 -0.406887 29 O -0.417770 -0.305438 30 O -0.411892 -0.284857 31 O -0.402715 -0.270598 32 O -0.375076 -0.268189 33 O -0.362732 -0.362592 34 V -0.021180 -0.306458 35 V 0.001759 -0.243289 36 V 0.009610 -0.229578 37 V 0.013512 -0.232051 38 V 0.056325 -0.207127 39 V 0.081586 -0.223233 40 V 0.089618 -0.207964 41 V 0.095463 -0.221413 42 V 0.105009 -0.212336 43 V 0.117497 -0.140332 44 V 0.121767 -0.146570 45 V 0.125681 -0.122027 46 V 0.141147 -0.234575 47 V 0.156152 -0.079922 48 V 0.160900 -0.095268 49 V 0.173530 -0.274653 50 V 0.180926 -0.271107 51 V 0.192885 -0.246819 52 V 0.196506 -0.250705 53 V 0.198448 -0.249019 54 V 0.200108 -0.256142 55 V 0.201128 -0.252714 56 V 0.205405 -0.231830 57 V 0.218556 -0.270256 58 V 0.224086 -0.270866 Total kinetic energy from orbitals=-3.970935874374D+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 0.014566184 0.148740447 0.000854986 2 6 -0.010995366 -0.007912871 0.026584273 3 6 -0.018918916 0.011945608 0.025399233 4 6 0.014797692 -0.148699341 0.000263433 5 1 0.000017005 -0.002060681 0.002089332 6 1 0.000664677 0.002058630 0.002079674 7 1 0.009408121 -0.008498562 -0.000341389 8 1 0.009209495 0.007569732 -0.000029037 9 6 0.039825466 0.049596364 -0.011954043 10 6 -0.005237861 -0.063658554 0.004486456 11 8 -0.050798836 -0.051453236 0.010377786 12 8 0.003392925 0.072184350 -0.006841551 13 8 -0.041634472 0.060181420 -0.034897457 14 8 0.013743716 -0.071832361 -0.052559914 15 6 0.004697820 0.011413311 0.011565421 16 1 -0.007124731 -0.012085574 0.007124346 17 1 0.016440729 0.003269485 0.002588302 18 1 -0.007553177 0.013452209 -0.003687168 19 6 0.010942417 -0.010207851 0.011553849 20 1 -0.008371661 -0.010569191 0.009552993 21 1 0.011291616 -0.008301210 -0.008068126 22 1 0.001637155 0.014867875 0.003858600 ------------------------------------------------------------------- Cartesian Forces: Max 0.148740447 RMS 0.035420629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145360578 RMS 0.038635442 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00237 Eigenvalues --- 0.00500 0.00500 0.01295 0.01295 0.01295 Eigenvalues --- 0.01295 0.03591 0.03964 0.05298 0.05703 Eigenvalues --- 0.06352 0.07427 0.08606 0.10344 0.10344 Eigenvalues --- 0.10344 0.10344 0.11429 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19358 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25418 0.26044 Eigenvalues --- 0.28234 0.28238 0.28519 0.28519 0.32597 Eigenvalues --- 0.32599 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.40989 0.40989 0.40989 0.80209 0.80209 RFO step: Lambda=-3.27143278D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.36967400 RMS(Int)= 0.01038527 Iteration 2 RMS(Cart)= 0.02596109 RMS(Int)= 0.00066639 Iteration 3 RMS(Cart)= 0.00026596 RMS(Int)= 0.00066264 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00066264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 -0.01464 0.00000 -0.01228 -0.01122 2.90509 R2 2.91620 -0.14536 0.00000 -0.12315 -0.12245 2.79375 R3 2.02201 -0.01186 0.00000 -0.00863 -0.00863 2.01337 R4 2.91621 0.07654 0.00000 0.06569 0.06498 2.98119 R5 2.09761 -0.00086 0.00000 -0.00067 -0.00067 2.09694 R6 2.91018 0.01177 0.00000 0.00978 0.00978 2.91996 R7 2.91628 -0.03335 0.00000 -0.02779 -0.02880 2.88748 R8 2.09764 -0.00059 0.00000 -0.00046 -0.00046 2.09718 R9 2.91018 -0.00388 0.00000 -0.00323 -0.00323 2.90695 R10 2.02201 -0.01266 0.00000 -0.00921 -0.00921 2.01279 R11 2.37803 -0.07287 0.00000 -0.03284 -0.03284 2.34519 R12 2.70231 -0.03172 0.00000 -0.02191 -0.02191 2.68040 R13 2.37803 -0.07249 0.00000 -0.03267 -0.03267 2.34536 R14 2.70231 -0.06328 0.00000 -0.04370 -0.04370 2.65861 R15 2.70231 0.02420 0.00000 0.01671 0.01671 2.71902 R16 2.70231 0.02681 0.00000 0.01851 0.01851 2.72082 R17 2.02201 0.01248 0.00000 0.00908 0.00908 2.03109 R18 2.02201 0.01696 0.00000 0.01234 0.01234 2.03435 R19 2.02201 0.01576 0.00000 0.01147 0.01147 2.03347 R20 2.02201 0.01652 0.00000 0.01202 0.01202 2.03403 R21 2.02201 0.01601 0.00000 0.01165 0.01165 2.03366 R22 2.02201 0.01227 0.00000 0.00893 0.00893 2.03093 A1 1.57082 0.04710 0.00000 0.04074 0.04157 1.61239 A2 2.35618 -0.02472 0.00000 -0.02159 -0.02255 2.33363 A3 2.35618 -0.02238 0.00000 -0.01914 -0.02008 2.33610 A4 1.57076 -0.05351 0.00000 -0.04606 -0.04691 1.52385 A5 1.99108 0.02127 0.00000 0.01359 0.01254 2.00362 A6 1.99105 0.00912 0.00000 0.00903 0.00950 2.00055 A7 1.99101 -0.00507 0.00000 -0.01078 -0.00979 1.98121 A8 1.99124 0.11164 0.00000 0.12708 0.12708 2.11831 A9 1.91141 -0.07046 0.00000 -0.07728 -0.07765 1.83376 A10 1.57083 -0.02258 0.00000 -0.01870 -0.01778 1.55305 A11 1.99091 -0.03281 0.00000 -0.04281 -0.04311 1.94780 A12 1.99130 0.11116 0.00000 0.13191 0.13286 2.12416 A13 1.99094 0.01950 0.00000 0.01633 0.01494 2.00588 A14 1.99107 -0.04450 0.00000 -0.05495 -0.05428 1.93680 A15 1.91148 -0.02623 0.00000 -0.02670 -0.02809 1.88339 A16 1.57077 0.02899 0.00000 0.02402 0.02306 1.59383 A17 2.35621 -0.01385 0.00000 -0.01133 -0.01121 2.34500 A18 2.35621 -0.01515 0.00000 -0.01269 -0.01254 2.34367 A19 2.09836 -0.00665 0.00000 -0.00586 -0.00645 2.09191 A20 2.09241 0.02274 0.00000 0.02006 0.01947 2.11189 A21 2.09241 -0.01610 0.00000 -0.01419 -0.01477 2.07764 A22 2.09836 -0.03911 0.00000 -0.03449 -0.03470 2.06366 A23 2.09241 0.08601 0.00000 0.07585 0.07564 2.16806 A24 2.09241 -0.04690 0.00000 -0.04136 -0.04156 2.05085 A25 1.91114 0.02431 0.00000 0.02144 0.02144 1.93257 A26 1.91114 0.02444 0.00000 0.02156 0.02156 1.93269 A27 1.91063 -0.01587 0.00000 -0.01686 -0.01686 1.89377 A28 1.91063 0.00242 0.00000 0.00263 0.00261 1.91325 A29 1.91063 0.00546 0.00000 0.00587 0.00586 1.91650 A30 1.91063 0.00368 0.00000 0.00351 0.00349 1.91413 A31 1.91063 0.00331 0.00000 0.00325 0.00325 1.91389 A32 1.91063 0.00101 0.00000 0.00160 0.00158 1.91221 A33 1.91063 0.00193 0.00000 0.00210 0.00209 1.91272 A34 1.91063 0.00625 0.00000 0.00670 0.00670 1.91733 A35 1.91063 -0.01562 0.00000 -0.01658 -0.01659 1.89404 A36 1.91063 0.00073 0.00000 0.00129 0.00127 1.91191 A37 1.91063 0.00369 0.00000 0.00350 0.00349 1.91412 A38 1.91063 0.00303 0.00000 0.00298 0.00299 1.91362 D1 0.00017 0.00360 0.00000 0.00785 0.00815 0.00833 D2 -2.03383 0.03125 0.00000 0.03987 0.03979 -1.99404 D3 2.03443 0.10371 0.00000 0.12891 0.12914 2.16357 D4 -3.14142 -0.03215 0.00000 -0.03811 -0.03803 3.10374 D5 1.10776 -0.00451 0.00000 -0.00608 -0.00639 1.10137 D6 -1.10716 0.06795 0.00000 0.08296 0.08296 -1.02420 D7 -0.00017 -0.00361 0.00000 -0.00785 -0.00842 -0.00859 D8 3.14142 -0.03658 0.00000 -0.04522 -0.04561 3.09581 D9 3.14142 0.03215 0.00000 0.03810 0.03787 -3.10389 D10 -0.00017 -0.00082 0.00000 0.00073 0.00068 0.00051 D11 -0.00017 -0.00360 0.00000 -0.00784 -0.00788 -0.00805 D12 -2.03410 -0.00680 0.00000 -0.00720 -0.00745 -2.04155 D13 2.03399 -0.03980 0.00000 -0.04914 -0.04905 1.98494 D14 2.03390 -0.00768 0.00000 -0.01806 -0.01836 2.01554 D15 -0.00003 -0.01089 0.00000 -0.01742 -0.01793 -0.01796 D16 -2.21512 -0.04388 0.00000 -0.05936 -0.05954 -2.27465 D17 -2.03426 -0.01198 0.00000 -0.02330 -0.02243 -2.05670 D18 2.21499 -0.01519 0.00000 -0.02266 -0.02200 2.19299 D19 -0.00009 -0.04818 0.00000 -0.06460 -0.06361 -0.06370 D20 1.30402 -0.01239 0.00000 -0.02609 -0.02624 1.27778 D21 -1.83757 -0.03768 0.00000 -0.06486 -0.06503 -1.90260 D22 3.07592 -0.01182 0.00000 -0.00800 -0.00659 3.06934 D23 -0.06567 -0.03712 0.00000 -0.04676 -0.04538 -0.11105 D24 -0.95159 0.01203 0.00000 0.01481 0.01359 -0.93801 D25 2.19000 -0.01327 0.00000 -0.02395 -0.02521 2.16479 D26 0.00017 0.00361 0.00000 0.00785 0.00819 0.00837 D27 -3.14142 0.03657 0.00000 0.04522 0.04533 -3.09609 D28 2.03408 -0.03999 0.00000 -0.04569 -0.04583 1.98825 D29 -1.10752 -0.00702 0.00000 -0.00832 -0.00869 -1.11620 D30 -2.03420 -0.09943 0.00000 -0.11799 -0.11794 -2.15214 D31 1.10740 -0.06646 0.00000 -0.08062 -0.08080 1.02660 D32 2.31237 -0.00147 0.00000 -0.00772 -0.00565 2.30672 D33 -0.82922 -0.04324 0.00000 -0.07172 -0.06970 -0.89893 D34 -2.19877 0.00735 0.00000 0.01149 0.00921 -2.18956 D35 0.94282 -0.03442 0.00000 -0.05251 -0.05485 0.88797 D36 0.05673 -0.02526 0.00000 -0.03448 -0.03419 0.02254 D37 -3.08486 -0.06703 0.00000 -0.09848 -0.09825 3.10008 D38 -2.64338 0.01551 0.00000 0.02395 0.02383 -2.61955 D39 0.49821 -0.02612 0.00000 -0.03983 -0.03971 0.45850 D40 -2.76249 0.00911 0.00000 0.01408 0.01403 -2.74846 D41 0.37910 -0.01610 0.00000 -0.02455 -0.02450 0.35460 D42 2.96851 0.00106 0.00000 0.00144 0.00143 2.96993 D43 -1.22028 -0.00267 0.00000 -0.00298 -0.00298 -1.22326 D44 0.87411 0.00338 0.00000 0.00419 0.00420 0.87832 D45 -1.22764 -0.00279 0.00000 -0.00315 -0.00315 -1.23079 D46 0.86676 0.00311 0.00000 0.00383 0.00385 0.87060 D47 2.96115 0.00108 0.00000 0.00142 0.00140 2.96255 Item Value Threshold Converged? Maximum Force 0.145361 0.000450 NO RMS Force 0.038635 0.000300 NO Maximum Displacement 1.377304 0.001800 NO RMS Displacement 0.379570 0.001200 NO Predicted change in Energy=-1.544225D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260413 -0.431707 0.126211 2 6 0 1.797380 -0.455616 0.104375 3 6 0 1.748045 1.121131 0.118089 4 6 0 0.221920 1.046180 0.126654 5 1 0 2.243223 -0.876597 -0.820465 6 1 0 2.190051 1.551748 -0.804308 7 1 0 -0.558374 1.770793 0.102835 8 1 0 -0.488074 -1.189529 0.101340 9 6 0 2.265957 1.935797 1.315766 10 6 0 2.445376 -1.250191 1.260368 11 8 0 3.022517 2.900991 1.125625 12 8 0 2.383205 -2.489332 1.228421 13 8 0 1.831943 1.650733 2.635709 14 8 0 3.144020 -0.662064 2.330556 15 6 0 1.840453 2.841749 3.442973 16 1 0 1.347286 2.626727 4.373433 17 1 0 2.856523 3.142761 3.632473 18 1 0 1.319815 3.632562 2.931628 19 6 0 4.047015 -1.608879 2.931514 20 1 0 3.484386 -2.357359 3.462346 21 1 0 4.643213 -2.079841 2.169362 22 1 0 4.686420 -1.083152 3.616936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537308 0.000000 3 C 2.150447 1.577578 0.000000 4 C 1.478389 2.176686 1.527989 0.000000 5 H 2.241798 1.109653 2.262079 2.946145 0.000000 6 H 2.919497 2.238170 1.109782 2.235135 2.428981 7 H 2.349887 3.241369 2.396219 1.065124 3.963597 8 H 1.065431 2.400403 3.215534 2.345874 2.899592 9 C 3.323000 2.721376 1.538293 2.526558 3.531793 10 C 2.594281 1.545176 2.722910 3.391516 2.123748 11 O 4.442400 3.716277 2.409836 3.504512 4.320270 12 O 3.155144 2.396387 3.830366 4.287760 2.611215 13 O 3.619923 3.293258 2.574088 3.041877 4.301358 14 O 3.636948 2.609970 3.165998 4.039053 3.284265 15 C 4.920666 4.692623 3.744853 4.103862 5.671440 16 H 5.345485 5.284722 4.531598 4.669016 6.328709 17 H 5.640079 5.149522 4.203166 4.860818 6.029928 18 H 5.050839 4.993458 3.795611 3.970216 5.938299 19 C 4.857347 3.792571 4.544621 5.435801 4.226968 20 H 5.023140 4.211720 5.128238 5.775344 4.698470 21 H 5.108791 3.873119 4.778697 5.787270 4.018310 22 H 5.674423 4.591126 5.072952 6.053749 5.069754 6 7 8 9 10 6 H 0.000000 7 H 2.902538 0.000000 8 H 3.937912 2.961157 0.000000 9 C 2.155914 3.078194 4.339030 0.000000 10 C 3.489834 4.414605 3.154703 3.191517 0.000000 11 O 2.497618 3.891815 5.486871 1.241021 4.193275 12 O 4.527651 5.297971 3.347244 4.427544 1.241111 13 O 3.460022 3.484749 4.457868 1.418407 3.268519 14 O 3.954541 4.958755 4.294150 2.923983 1.406876 15 C 4.452607 4.249451 5.730597 2.350917 4.676929 16 H 5.354888 4.754174 6.015242 3.266599 5.091902 17 H 4.760308 5.099231 6.513368 2.678182 5.009386 18 H 4.363978 3.872446 5.876354 2.526896 5.282165 19 C 5.233951 6.374419 5.362161 4.283403 2.342357 20 H 5.929650 6.683701 5.332975 4.952127 2.674709 21 H 5.296146 6.793705 5.603523 4.743977 2.518944 22 H 5.720310 6.928331 6.256685 4.502008 3.256315 11 12 13 14 15 11 O 0.000000 12 O 5.429076 0.000000 13 O 2.293679 4.407322 0.000000 14 O 3.763241 2.265491 2.676507 0.000000 15 C 2.602092 5.798211 1.438843 3.900444 0.000000 16 H 3.664680 6.094119 2.051132 4.268225 1.074804 17 H 2.523944 6.141984 2.066265 4.031666 1.076530 18 H 2.587670 6.442770 2.068209 4.704553 1.076068 19 C 4.964852 2.538501 3.952102 1.439795 4.993856 20 H 5.772679 2.494081 4.413467 2.066596 5.452854 21 H 5.340855 2.482073 4.694454 2.069700 5.805136 22 H 4.984836 3.603768 4.072465 2.052093 4.851251 16 17 18 19 20 16 H 0.000000 17 H 1.758724 0.000000 18 H 1.758198 1.758568 0.000000 19 C 5.225708 4.948403 5.908496 0.000000 20 H 5.498944 5.538453 6.391101 1.076362 0.000000 21 H 6.154092 5.710387 6.652636 1.076166 1.758324 22 H 5.048297 4.605117 5.834521 1.074723 1.758518 21 22 21 H 0.000000 22 H 1.758046 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.528718 -2.287916 -0.743376 2 6 0 -0.859950 -1.352231 0.430548 3 6 0 0.692003 -1.260707 0.698534 4 6 0 0.923517 -2.207007 -0.478610 5 1 0 -1.425068 -1.827094 1.259087 6 1 0 0.960199 -1.675849 1.692186 7 1 0 1.785628 -2.658925 -0.911073 8 1 0 -1.121996 -2.825690 -1.446201 9 6 0 1.468943 0.053439 0.509515 10 6 0 -1.684777 -0.103597 0.045655 11 8 0 2.248245 0.443039 1.393277 12 8 0 -2.885797 -0.254733 -0.228325 13 8 0 1.369267 0.794170 -0.695998 14 8 0 -1.174214 1.207244 0.027719 15 6 0 2.588248 1.513822 -0.953787 16 1 0 2.541542 1.918728 -1.948309 17 1 0 2.693224 2.313986 -0.241302 18 1 0 3.429165 0.847243 -0.873457 19 6 0 -2.237545 2.170185 0.150530 20 1 0 -2.819813 2.182285 -0.754662 21 1 0 -2.870088 1.912156 0.982061 22 1 0 -1.803116 3.139466 0.314223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077648 0.7988656 0.5734729 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4534204649 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949913 0.015013 0.024631 -0.311180 Ang= 36.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.155704772519 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9961 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 0.006363476 0.118871702 -0.001548307 2 6 -0.003752826 0.005259133 0.033139670 3 6 -0.009088017 0.001367131 0.026932990 4 6 0.010475834 -0.124474814 -0.004295908 5 1 -0.001032819 0.001129269 -0.001544298 6 1 0.000803655 0.001716970 0.000465443 7 1 0.006451760 -0.003669785 0.001062876 8 1 0.006424415 0.002645624 0.001336055 9 6 0.027059375 0.023870839 -0.003295504 10 6 -0.008308830 -0.035138873 -0.003426838 11 8 -0.030181345 -0.035373004 0.009371240 12 8 0.002943899 0.040659185 0.000045725 13 8 -0.002566001 -0.004600281 -0.040274827 14 8 -0.016169965 0.008066784 -0.034082749 15 6 0.004431606 0.007908200 0.004758701 16 1 -0.005579457 -0.010639200 0.005888646 17 1 0.012320701 0.002924510 0.001958381 18 1 -0.005963430 0.008944024 -0.004954593 19 6 0.004225606 -0.008388946 0.006138539 20 1 -0.007394536 -0.008517841 0.006080574 21 1 0.007270987 -0.005523782 -0.008141191 22 1 0.001265914 0.012963155 0.004385375 ------------------------------------------------------------------- Cartesian Forces: Max 0.124474814 RMS 0.025452027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105874523 RMS 0.015513178 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.79D-02 DEPred=-1.54D-01 R= 3.75D-01 Trust test= 3.75D-01 RLast= 4.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00233 0.00234 0.00237 0.00260 Eigenvalues --- 0.00505 0.00545 0.01294 0.01295 0.01295 Eigenvalues --- 0.01295 0.03405 0.03744 0.04551 0.06404 Eigenvalues --- 0.06821 0.07393 0.09026 0.10301 0.10308 Eigenvalues --- 0.10433 0.10435 0.15713 0.15938 0.15963 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16917 0.20275 0.22823 0.24977 0.24993 Eigenvalues --- 0.25000 0.25000 0.25047 0.25989 0.26880 Eigenvalues --- 0.28209 0.28435 0.28516 0.32597 0.32599 Eigenvalues --- 0.36834 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39927 0.40876 Eigenvalues --- 0.40989 0.40989 0.75992 0.80146 0.96285 RFO step: Lambda=-1.27313417D-01 EMin= 2.30826586D-03 Quartic linear search produced a step of 0.64879. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.16787882 RMS(Int)= 0.00899859 Iteration 2 RMS(Cart)= 0.01249301 RMS(Int)= 0.00079744 Iteration 3 RMS(Cart)= 0.00003999 RMS(Int)= 0.00079679 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90509 -0.01713 -0.00728 -0.03468 -0.04066 2.86443 R2 2.79375 -0.10587 -0.07944 -0.21447 -0.29259 2.50116 R3 2.01337 -0.00643 -0.00560 -0.00999 -0.01559 1.99778 R4 2.98119 -0.02634 0.04216 -0.05099 -0.01015 2.97104 R5 2.09694 0.00044 -0.00043 0.00086 0.00043 2.09737 R6 2.91996 -0.03059 0.00635 -0.06236 -0.05601 2.86395 R7 2.88748 -0.01126 -0.01869 -0.02100 -0.04077 2.84671 R8 2.09718 0.00060 -0.00030 0.00113 0.00084 2.09802 R9 2.90695 -0.02452 -0.00209 -0.04932 -0.05141 2.85554 R10 2.01279 -0.00725 -0.00598 -0.01131 -0.01729 1.99551 R11 2.34519 -0.04735 -0.02131 -0.03790 -0.05921 2.28598 R12 2.68040 -0.03208 -0.01421 -0.04772 -0.06193 2.61847 R13 2.34536 -0.04074 -0.02120 -0.03201 -0.05321 2.29215 R14 2.65861 -0.02544 -0.02835 -0.03541 -0.06377 2.59484 R15 2.71902 0.01189 0.01084 0.01689 0.02773 2.74675 R16 2.72082 0.01312 0.01201 0.01864 0.03065 2.75147 R17 2.03109 0.00979 0.00589 0.01555 0.02144 2.05253 R18 2.03435 0.01279 0.00801 0.02029 0.02829 2.06264 R19 2.03347 0.01181 0.00744 0.01873 0.02617 2.05964 R20 2.03403 0.01279 0.00780 0.02031 0.02811 2.06214 R21 2.03366 0.01221 0.00756 0.01938 0.02694 2.06060 R22 2.03093 0.00989 0.00579 0.01574 0.02153 2.05246 A1 1.61239 0.01254 0.02697 0.02444 0.05266 1.66505 A2 2.33363 -0.00894 -0.01463 -0.01990 -0.03579 2.29783 A3 2.33610 -0.00360 -0.01303 -0.00467 -0.01895 2.31715 A4 1.52385 -0.01046 -0.03043 -0.01973 -0.05153 1.47232 A5 2.00362 0.00110 0.00813 -0.00364 0.00338 2.00700 A6 2.00055 0.00594 0.00616 0.01093 0.01858 2.01913 A7 1.98121 0.00262 -0.00635 0.00262 -0.00291 1.97830 A8 2.11831 0.00171 0.08244 0.00602 0.08819 2.20650 A9 1.83376 -0.00129 -0.05038 0.00144 -0.04951 1.78425 A10 1.55305 -0.01737 -0.01154 -0.03750 -0.04861 1.50444 A11 1.94780 0.00565 -0.02797 0.00948 -0.01888 1.92892 A12 2.12416 0.00182 0.08620 0.00515 0.09162 2.21578 A13 2.00588 0.00312 0.00970 0.00425 0.01243 2.01831 A14 1.93680 0.01138 -0.03522 0.02235 -0.01021 1.92659 A15 1.88339 -0.00488 -0.01822 -0.00584 -0.02593 1.85746 A16 1.59383 0.01528 0.01496 0.03271 0.04718 1.64101 A17 2.34500 -0.00590 -0.00727 -0.01144 -0.01881 2.32619 A18 2.34367 -0.00934 -0.00813 -0.02103 -0.02918 2.31449 A19 2.09191 0.01359 -0.00418 0.03004 0.02506 2.11697 A20 2.11189 -0.02143 0.01263 -0.04846 -0.03660 2.07529 A21 2.07764 0.00786 -0.00958 0.01779 0.00745 2.08509 A22 2.06366 0.01460 -0.02251 0.03373 0.01094 2.07460 A23 2.16806 -0.02998 0.04908 -0.06977 -0.02096 2.14709 A24 2.05085 0.01538 -0.02696 0.03579 0.00855 2.05941 A25 1.93257 0.01737 0.01391 0.03736 0.05127 1.98384 A26 1.93269 0.02102 0.01399 0.04541 0.05940 1.99209 A27 1.89377 -0.01460 -0.01094 -0.04365 -0.05470 1.83907 A28 1.91325 0.00119 0.00170 0.00395 0.00545 1.91870 A29 1.91650 0.00392 0.00380 0.01219 0.01589 1.93239 A30 1.91413 0.00400 0.00227 0.00994 0.01200 1.92612 A31 1.91389 0.00387 0.00211 0.01027 0.01237 1.92626 A32 1.91221 0.00151 0.00102 0.00695 0.00779 1.92000 A33 1.91272 0.00114 0.00135 0.00378 0.00494 1.91766 A34 1.91733 0.00412 0.00434 0.01277 0.01702 1.93435 A35 1.89404 -0.01519 -0.01076 -0.04538 -0.05624 1.83780 A36 1.91191 0.00145 0.00083 0.00675 0.00739 1.91929 A37 1.91412 0.00432 0.00226 0.01087 0.01291 1.92704 A38 1.91362 0.00407 0.00194 0.01086 0.01280 1.92642 D1 0.00833 0.00054 0.00529 0.00530 0.01115 0.01948 D2 -1.99404 0.00255 0.02582 0.01258 0.03846 -1.95557 D3 2.16357 -0.00149 0.08378 0.00456 0.08852 2.25209 D4 3.10374 0.00073 -0.02467 0.00277 -0.02158 3.08216 D5 1.10137 0.00273 -0.00414 0.01005 0.00573 1.10710 D6 -1.02420 -0.00131 0.05382 0.00203 0.05578 -0.96842 D7 -0.00859 -0.00052 -0.00546 -0.00538 -0.01169 -0.02028 D8 3.09581 0.00051 -0.02959 0.00078 -0.02955 3.06626 D9 -3.10389 -0.00047 0.02457 -0.00217 0.02233 -3.08156 D10 0.00051 0.00056 0.00044 0.00399 0.00447 0.00498 D11 -0.00805 -0.00025 -0.00511 -0.00456 -0.00903 -0.01708 D12 -2.04155 0.00288 -0.00483 0.00538 0.00009 -2.04146 D13 1.98494 0.00229 -0.03183 -0.00143 -0.03399 1.95095 D14 2.01554 -0.00344 -0.01191 -0.01725 -0.02863 1.98692 D15 -0.01796 -0.00031 -0.01163 -0.00731 -0.01951 -0.03747 D16 -2.27465 -0.00091 -0.03863 -0.01412 -0.05359 -2.32824 D17 -2.05670 -0.00089 -0.01455 -0.00619 -0.01867 -2.07537 D18 2.19299 0.00224 -0.01427 0.00375 -0.00956 2.18343 D19 -0.06370 0.00164 -0.04127 -0.00306 -0.04364 -0.10734 D20 1.27778 0.00383 -0.01702 0.00130 -0.01620 1.26158 D21 -1.90260 0.00422 -0.04219 -0.00554 -0.04823 -1.95083 D22 3.06934 -0.00462 -0.00427 -0.01313 -0.01582 3.05352 D23 -0.11105 -0.00423 -0.02944 -0.01996 -0.04785 -0.15889 D24 -0.93801 -0.00064 0.00881 -0.00256 0.00518 -0.93283 D25 2.16479 -0.00025 -0.01635 -0.00940 -0.02685 2.13794 D26 0.00837 0.00053 0.00531 0.00528 0.01115 0.01951 D27 -3.09609 -0.00062 0.02941 -0.00122 0.02846 -3.06763 D28 1.98825 -0.00126 -0.02973 -0.00206 -0.03207 1.95618 D29 -1.11620 -0.00241 -0.00564 -0.00856 -0.01476 -1.13096 D30 -2.15214 0.00366 -0.07652 0.01122 -0.06543 -2.21757 D31 1.02660 0.00251 -0.05242 0.00472 -0.04812 0.97847 D32 2.30672 0.00555 -0.00366 0.00790 0.00616 2.31289 D33 -0.89893 0.00624 -0.04522 -0.00287 -0.04631 -0.94524 D34 -2.18956 -0.00772 0.00598 -0.02168 -0.01771 -2.20727 D35 0.88797 -0.00703 -0.03558 -0.03245 -0.07019 0.81779 D36 0.02254 0.00058 -0.02218 -0.00506 -0.02694 -0.00439 D37 3.10008 0.00127 -0.06374 -0.01582 -0.07941 3.02066 D38 -2.61955 -0.00658 0.01546 -0.03299 -0.01784 -2.63739 D39 0.45850 -0.00568 -0.02576 -0.04320 -0.06866 0.38984 D40 -2.74846 -0.00499 0.00910 -0.02622 -0.01717 -2.76563 D41 0.35460 -0.00461 -0.01590 -0.03303 -0.04887 0.30572 D42 2.96993 0.00092 0.00093 0.00460 0.00537 2.97530 D43 -1.22326 -0.00231 -0.00193 -0.00728 -0.00918 -1.23245 D44 0.87832 0.00276 0.00273 0.01139 0.01426 0.89257 D45 -1.23079 -0.00238 -0.00205 -0.00777 -0.00978 -1.24057 D46 0.87060 0.00268 0.00250 0.01090 0.01355 0.88415 D47 2.96255 0.00084 0.00091 0.00408 0.00480 2.96736 Item Value Threshold Converged? Maximum Force 0.105875 0.000450 NO RMS Force 0.015513 0.000300 NO Maximum Displacement 0.542170 0.001800 NO RMS Displacement 0.170512 0.001200 NO Predicted change in Energy=-1.795810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328070 -0.336479 0.238815 2 6 0 1.839121 -0.446712 0.191960 3 6 0 1.799195 1.124908 0.207463 4 6 0 0.299249 0.986701 0.226042 5 1 0 2.249653 -0.867024 -0.749654 6 1 0 2.232355 1.534449 -0.729152 7 1 0 -0.484356 1.693402 0.185732 8 1 0 -0.431355 -1.071307 0.208236 9 6 0 2.257857 2.034325 1.323694 10 6 0 2.465426 -1.341345 1.242779 11 8 0 2.965221 2.990817 1.104370 12 8 0 2.336985 -2.543151 1.140685 13 8 0 1.744589 1.843726 2.596568 14 8 0 3.243674 -0.861004 2.267032 15 6 0 1.690198 3.059215 3.391768 16 1 0 1.119004 2.798181 4.277954 17 1 0 2.699792 3.368540 3.668203 18 1 0 1.192935 3.857961 2.841630 19 6 0 4.132357 -1.853072 2.855273 20 1 0 3.552096 -2.575735 3.431339 21 1 0 4.705506 -2.366745 2.082836 22 1 0 4.795139 -1.292746 3.508270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515791 0.000000 3 C 2.073848 1.572204 0.000000 4 C 1.323555 2.104053 1.506414 0.000000 5 H 2.225091 1.109880 2.255389 2.862228 0.000000 6 H 2.839654 2.219928 1.110225 2.224707 2.401623 7 H 2.187069 3.158904 2.353351 1.055977 3.860768 8 H 1.057182 2.354876 3.130290 2.183917 2.854310 9 C 3.243725 2.758933 1.511087 2.477600 3.566043 10 C 2.566318 1.515535 2.756474 3.338543 2.059448 11 O 4.332973 3.730577 2.376063 3.448964 4.339629 12 O 3.117453 2.354359 3.822929 4.177176 2.527926 13 O 3.509817 3.322226 2.495497 2.905666 4.335949 14 O 3.590200 2.539750 3.205026 4.031041 3.176241 15 C 4.829828 4.748945 3.727361 4.031361 5.734083 16 H 5.173617 5.267186 4.453246 4.513474 6.323680 17 H 5.577897 5.232703 4.221574 4.825375 6.136781 18 H 5.011583 5.095932 3.843952 3.985488 6.028221 19 C 4.859887 3.785501 4.617674 5.447006 4.184777 20 H 5.059725 4.237994 5.211602 5.791881 4.700718 21 H 5.165688 3.934222 4.914805 5.840238 4.037744 22 H 5.617694 4.522359 5.071101 6.015141 4.979021 6 7 8 9 10 6 H 0.000000 7 H 2.871027 0.000000 8 H 3.842397 2.765308 0.000000 9 C 2.112985 2.988465 4.256884 0.000000 10 C 3.494714 4.362138 3.087805 3.383013 0.000000 11 O 2.453550 3.798258 5.370348 1.209688 4.363093 12 O 4.487100 5.178831 3.271008 4.581817 1.212955 13 O 3.375497 3.286780 4.351584 1.385633 3.535113 14 O 3.967125 4.975440 4.217666 3.200726 1.373132 15 C 4.427282 4.107651 5.630015 2.376882 4.958231 16 H 5.282772 4.531841 5.825732 3.257010 5.306676 17 H 4.787392 5.007244 6.441095 2.733525 5.302888 18 H 4.385155 3.814763 5.819860 2.600738 5.586442 19 C 5.285206 6.404527 5.333426 4.579447 2.375007 20 H 5.995416 6.712111 5.340372 5.231622 2.737583 21 H 5.407686 6.857001 5.619575 5.092808 2.602902 22 H 5.702336 6.915881 6.185103 4.720124 3.249981 11 12 13 14 15 11 O 0.000000 12 O 5.569633 0.000000 13 O 2.243304 4.659959 0.000000 14 O 4.033094 2.218189 3.109889 0.000000 15 C 2.619647 6.072250 1.453518 4.364222 0.000000 16 H 3.676582 6.313143 2.032092 4.684833 1.086152 17 H 2.605066 6.439571 2.094248 4.488667 1.091503 18 H 2.628879 6.721332 2.102741 5.177289 1.089916 19 C 5.281205 2.576700 4.408478 1.456016 5.512035 20 H 6.061824 2.593193 4.847222 2.095480 5.934719 21 H 5.717470 2.555124 5.172912 2.106689 6.344007 22 H 5.241779 3.634762 4.469286 2.033253 5.347317 16 17 18 19 20 16 H 0.000000 17 H 1.787735 0.000000 18 H 1.786512 1.787001 0.000000 19 C 5.721754 5.475247 6.423105 0.000000 20 H 5.959502 6.009737 6.877924 1.091237 0.000000 21 H 6.660180 6.279313 7.187551 1.090421 1.786754 22 H 5.553564 5.113086 6.320606 1.086117 1.788054 21 22 21 H 0.000000 22 H 1.787000 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.372428 -2.177148 -0.712225 2 6 0 -0.832776 -1.271046 0.412355 3 6 0 0.702971 -1.126928 0.716551 4 6 0 0.917792 -2.072659 -0.436154 5 1 0 -1.395989 -1.778685 1.222866 6 1 0 0.940331 -1.533348 1.722076 7 1 0 1.782876 -2.527219 -0.836270 8 1 0 -0.911556 -2.753316 -1.415790 9 6 0 1.550535 0.112347 0.545623 10 6 0 -1.779364 -0.157001 0.012704 11 8 0 2.300958 0.485584 1.417920 12 8 0 -2.922634 -0.436923 -0.280278 13 8 0 1.565710 0.748891 -0.685053 14 8 0 -1.428252 1.170135 0.043066 15 6 0 2.808852 1.448157 -0.964946 16 1 0 2.744431 1.743572 -2.008165 17 1 0 2.892637 2.328700 -0.325412 18 1 0 3.664375 0.791159 -0.808899 19 6 0 -2.559752 2.084007 0.110377 20 1 0 -3.089930 2.088856 -0.843397 21 1 0 -3.240504 1.799772 0.913375 22 1 0 -2.127904 3.060653 0.308668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954584 0.7151438 0.5462971 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.7063960062 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.008241 0.009523 -0.014156 Ang= 2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.183004395224 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9954 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 -0.010060394 -0.025841516 -0.003817982 2 6 0.012227683 0.001619053 0.021167563 3 6 0.010265993 0.005526773 0.011395727 4 6 -0.013032761 0.016761745 -0.006827885 5 1 -0.000778963 0.003064109 -0.007019293 6 1 0.001137395 0.001485801 -0.003186628 7 1 -0.000954143 0.008473985 0.001806284 8 1 -0.000389057 -0.009478591 0.002309223 9 6 0.008170504 0.000468765 0.004060502 10 6 -0.003527292 -0.006833754 -0.000457548 11 8 0.003732198 0.004924410 -0.000780070 12 8 -0.001800321 -0.009376760 -0.001953418 13 8 -0.008661492 -0.004021402 -0.011167005 14 8 0.002720414 0.015328457 -0.009047795 15 6 0.005117806 0.003845621 0.003136855 16 1 -0.002449118 -0.006187595 0.001563165 17 1 0.003460377 -0.000263387 -0.000517712 18 1 -0.001040524 0.000860830 -0.002803626 19 6 -0.000384274 -0.005666082 0.003710165 20 1 -0.003335603 -0.001336881 0.000559048 21 1 0.000007352 -0.000456020 -0.003238376 22 1 -0.000425781 0.007102441 0.001108806 ------------------------------------------------------------------- Cartesian Forces: Max 0.025841516 RMS 0.007229230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030183849 RMS 0.006775325 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.73D-02 DEPred=-1.80D-02 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D-01 1.4209D+00 Trust test= 1.52D+00 RLast= 4.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00237 0.00241 0.00251 Eigenvalues --- 0.00516 0.00557 0.01291 0.01295 0.01295 Eigenvalues --- 0.01295 0.03150 0.03436 0.03941 0.06145 Eigenvalues --- 0.07170 0.07263 0.09084 0.10210 0.10221 Eigenvalues --- 0.10723 0.10728 0.13615 0.15849 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16246 0.20648 0.24039 0.24919 0.24974 Eigenvalues --- 0.25000 0.25005 0.25408 0.25788 0.27973 Eigenvalues --- 0.28348 0.28516 0.32492 0.32598 0.35902 Eigenvalues --- 0.36665 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39612 0.39754 0.40938 Eigenvalues --- 0.40989 0.41756 0.62541 0.80225 0.87166 RFO step: Lambda=-1.91476004D-02 EMin= 2.31031705D-03 Quartic linear search produced a step of -0.11866. Iteration 1 RMS(Cart)= 0.16357010 RMS(Int)= 0.01695810 Iteration 2 RMS(Cart)= 0.03976915 RMS(Int)= 0.00091534 Iteration 3 RMS(Cart)= 0.00140879 RMS(Int)= 0.00046055 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00046055 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86443 0.00753 0.00482 0.00814 0.01281 2.87724 R2 2.50116 0.02947 0.03472 0.02191 0.05686 2.55802 R3 1.99778 0.00680 0.00185 0.01215 0.01400 2.01178 R4 2.97104 0.00228 0.00120 -0.00818 -0.00712 2.96391 R5 2.09737 0.00451 -0.00005 0.01136 0.01130 2.10867 R6 2.86395 -0.00852 0.00665 -0.04072 -0.03407 2.82987 R7 2.84671 0.01662 0.00484 0.04339 0.04833 2.89504 R8 2.09802 0.00368 -0.00010 0.00939 0.00929 2.10731 R9 2.85554 -0.00250 0.00610 -0.02080 -0.01470 2.84084 R10 1.99551 0.00631 0.00205 0.01073 0.01278 2.00829 R11 2.28598 0.00622 0.00703 -0.00049 0.00653 2.29251 R12 2.61847 -0.00688 0.00735 -0.02588 -0.01853 2.59993 R13 2.29215 0.00965 0.00631 0.00446 0.01078 2.30293 R14 2.59484 -0.00072 0.00757 -0.01031 -0.00274 2.59210 R15 2.74675 -0.00090 -0.00329 0.00248 -0.00081 2.74594 R16 2.75147 -0.00142 -0.00364 0.00188 -0.00175 2.74972 R17 2.05253 0.00405 -0.00254 0.01296 0.01042 2.06295 R18 2.06264 0.00299 -0.00336 0.01192 0.00857 2.07121 R19 2.05964 0.00252 -0.00311 0.01048 0.00737 2.06701 R20 2.06214 0.00295 -0.00334 0.01184 0.00850 2.07064 R21 2.06060 0.00251 -0.00320 0.01063 0.00743 2.06803 R22 2.05246 0.00407 -0.00255 0.01305 0.01050 2.06296 A1 1.66505 -0.00727 -0.00625 -0.01825 -0.02466 1.64038 A2 2.29783 -0.00276 0.00425 -0.02499 -0.02049 2.27734 A3 2.31715 0.01023 0.00225 0.04324 0.04551 2.36266 A4 1.47232 0.00986 0.00611 0.02733 0.03334 1.50566 A5 2.00700 -0.00467 -0.00040 -0.03543 -0.03559 1.97141 A6 2.01913 -0.00280 -0.00220 0.01050 0.00871 2.02784 A7 1.97830 -0.00261 0.00035 -0.02067 -0.01974 1.95856 A8 2.20650 -0.00969 -0.01046 -0.01045 -0.02140 2.18510 A9 1.78425 0.00819 0.00587 0.02075 0.02640 1.81065 A10 1.50444 0.00032 0.00577 -0.01617 -0.01067 1.49377 A11 1.92892 0.00212 0.00224 -0.00036 0.00148 1.93040 A12 2.21578 -0.00828 -0.01087 -0.01605 -0.02609 2.18969 A13 2.01831 -0.00159 -0.00148 -0.00517 -0.00676 2.01156 A14 1.92659 0.00473 0.00121 0.02600 0.02710 1.95369 A15 1.85746 0.00226 0.00308 0.00843 0.01132 1.86878 A16 1.64101 -0.00293 -0.00560 0.00564 -0.00073 1.64028 A17 2.32619 0.00727 0.00223 0.02813 0.02954 2.35573 A18 2.31449 -0.00416 0.00346 -0.03015 -0.02741 2.28708 A19 2.11697 0.01036 -0.00297 0.03927 0.03603 2.15300 A20 2.07529 -0.01915 0.00434 -0.07504 -0.07095 2.00433 A21 2.08509 0.00898 -0.00088 0.03073 0.02960 2.11469 A22 2.07460 0.01366 -0.00130 0.04998 0.04854 2.12315 A23 2.14709 -0.03018 0.00249 -0.11140 -0.10906 2.03803 A24 2.05941 0.01657 -0.00101 0.05930 0.05813 2.11754 A25 1.98384 0.00704 -0.00608 0.03431 0.02823 2.01207 A26 1.99209 0.00641 -0.00705 0.03461 0.02756 2.01965 A27 1.83907 -0.00772 0.00649 -0.05500 -0.04874 1.79034 A28 1.91870 -0.00103 -0.00065 -0.00261 -0.00340 1.91530 A29 1.93239 -0.00092 -0.00189 0.00135 -0.00067 1.93173 A30 1.92612 0.00350 -0.00142 0.01834 0.01665 1.94278 A31 1.92626 0.00382 -0.00147 0.02068 0.01898 1.94524 A32 1.92000 0.00202 -0.00092 0.01484 0.01385 1.93385 A33 1.91766 -0.00130 -0.00059 -0.00407 -0.00482 1.91284 A34 1.93435 -0.00116 -0.00202 0.00044 -0.00173 1.93262 A35 1.83780 -0.00822 0.00667 -0.05776 -0.05136 1.78644 A36 1.91929 0.00218 -0.00088 0.01528 0.01432 1.93362 A37 1.92704 0.00394 -0.00153 0.02091 0.01907 1.94611 A38 1.92642 0.00420 -0.00152 0.02269 0.02089 1.94731 D1 0.01948 0.00030 -0.00132 0.03893 0.03757 0.05705 D2 -1.95557 -0.00096 -0.00456 0.05237 0.04784 -1.90773 D3 2.25209 -0.00616 -0.01050 0.04422 0.03385 2.28593 D4 3.08216 0.00324 0.00256 0.04146 0.04450 3.12666 D5 1.10710 0.00198 -0.00068 0.05491 0.05477 1.16187 D6 -0.96842 -0.00322 -0.00662 0.04675 0.04077 -0.92765 D7 -0.02028 -0.00023 0.00139 -0.04023 -0.03815 -0.05843 D8 3.06626 0.00275 0.00351 0.02490 0.03075 3.09701 D9 -3.08156 -0.00226 -0.00265 -0.03780 -0.04051 -3.12207 D10 0.00498 0.00071 -0.00053 0.02732 0.02839 0.03337 D11 -0.01708 -0.00038 0.00107 -0.03406 -0.03336 -0.05043 D12 -2.04146 0.00098 -0.00001 -0.02226 -0.02218 -2.06364 D13 1.95095 0.00389 0.00403 -0.01757 -0.01353 1.93742 D14 1.98692 -0.00148 0.00340 -0.06291 -0.05993 1.92698 D15 -0.03747 -0.00012 0.00231 -0.05111 -0.04876 -0.08623 D16 -2.32824 0.00279 0.00636 -0.04642 -0.04011 -2.36835 D17 -2.07537 -0.00183 0.00222 -0.06591 -0.06388 -2.13925 D18 2.18343 -0.00047 0.00113 -0.05411 -0.05271 2.13073 D19 -0.10734 0.00244 0.00518 -0.04942 -0.04406 -0.15140 D20 1.26158 -0.00330 0.00192 -0.08670 -0.08443 1.17716 D21 -1.95083 -0.00185 0.00572 -0.11990 -0.11377 -2.06460 D22 3.05352 0.00177 0.00188 -0.04607 -0.04451 3.00901 D23 -0.15889 0.00322 0.00568 -0.07927 -0.07386 -0.23275 D24 -0.93283 -0.00180 -0.00061 -0.06375 -0.06447 -0.99730 D25 2.13794 -0.00035 0.00319 -0.09695 -0.09382 2.04412 D26 0.01951 0.00027 -0.00132 0.03886 0.03724 0.05675 D27 -3.06763 -0.00326 -0.00338 -0.02851 -0.03020 -3.09783 D28 1.95618 0.00261 0.00380 0.02997 0.03303 1.98922 D29 -1.13096 -0.00092 0.00175 -0.03740 -0.03441 -1.16536 D30 -2.21757 0.00814 0.00776 0.05770 0.06477 -2.15280 D31 0.97847 0.00462 0.00571 -0.00967 -0.00267 0.97581 D32 2.31289 -0.00228 -0.00073 -0.08839 -0.08902 2.22387 D33 -0.94524 0.00021 0.00550 -0.13669 -0.13112 -1.07636 D34 -2.20727 -0.00222 0.00210 -0.09696 -0.09516 -2.30243 D35 0.81779 0.00027 0.00833 -0.14526 -0.13726 0.68053 D36 -0.00439 0.00034 0.00320 -0.08111 -0.07768 -0.08207 D37 3.02066 0.00284 0.00942 -0.12941 -0.11978 2.90088 D38 -2.63739 -0.00753 0.00212 -0.18420 -0.18217 -2.81955 D39 0.38984 -0.00495 0.00815 -0.23085 -0.22262 0.16722 D40 -2.76563 -0.00560 0.00204 -0.14539 -0.14328 -2.90891 D41 0.30572 -0.00425 0.00580 -0.17859 -0.17286 0.13286 D42 2.97530 0.00037 -0.00064 0.01214 0.01147 2.98677 D43 -1.23245 -0.00039 0.00109 0.00133 0.00260 -1.22985 D44 0.89257 0.00084 -0.00169 0.01912 0.01729 0.90986 D45 -1.24057 -0.00038 0.00116 -0.00058 0.00079 -1.23978 D46 0.88415 0.00072 -0.00161 0.01620 0.01442 0.89857 D47 2.96736 0.00027 -0.00057 0.00940 0.00879 2.97615 Item Value Threshold Converged? Maximum Force 0.030184 0.000450 NO RMS Force 0.006775 0.000300 NO Maximum Displacement 0.928041 0.001800 NO RMS Displacement 0.195146 0.001200 NO Predicted change in Energy=-1.273978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275906 -0.359989 0.219670 2 6 0 1.793937 -0.465326 0.167695 3 6 0 1.800780 1.103047 0.179665 4 6 0 0.273047 0.992022 0.153236 5 1 0 2.168473 -0.881539 -0.797520 6 1 0 2.265102 1.500573 -0.753030 7 1 0 -0.480339 1.740395 0.111201 8 1 0 -0.469782 -1.119760 0.226790 9 6 0 2.281763 1.964444 1.313943 10 6 0 2.431568 -1.339191 1.203217 11 8 0 3.099318 2.850438 1.178520 12 8 0 2.272699 -2.547445 1.206090 13 8 0 1.586407 1.811197 2.491182 14 8 0 3.299451 -0.731943 2.074734 15 6 0 1.740581 2.893501 3.448427 16 1 0 0.995492 2.647537 4.207423 17 1 0 2.754140 2.877442 3.865242 18 1 0 1.529214 3.858170 2.978137 19 6 0 4.129317 -1.627610 2.866179 20 1 0 3.510790 -2.137890 3.612956 21 1 0 4.639385 -2.352005 2.223766 22 1 0 4.835461 -0.939164 3.334317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522568 0.000000 3 C 2.113603 1.568434 0.000000 4 C 1.353645 2.106462 1.531990 0.000000 5 H 2.210995 1.115862 2.242469 2.829630 0.000000 6 H 2.892186 2.221372 1.115142 2.246826 2.384486 7 H 2.235013 3.168711 2.369474 1.062742 3.836211 8 H 1.064591 2.357159 3.177821 2.239828 2.840131 9 C 3.259430 2.730503 1.503308 2.515508 3.545522 10 C 2.563801 1.497504 2.722146 3.346076 2.069205 11 O 4.381539 3.704062 2.395263 3.534504 4.324217 12 O 3.121726 2.375436 3.821303 4.199398 2.607788 13 O 3.404589 3.259481 2.427044 2.803917 4.290126 14 O 3.566711 2.444270 3.033890 3.977855 3.090522 15 C 4.812000 4.695506 3.727487 4.077691 5.697551 16 H 5.046304 5.162057 4.388254 4.438365 6.235359 17 H 5.469259 5.076214 4.200102 4.846609 6.017831 18 H 5.193533 5.163457 3.936483 4.215783 6.093363 19 C 4.843515 3.753227 4.482848 5.393825 4.221873 20 H 5.013960 4.197008 5.021484 5.678820 4.778340 21 H 5.198507 3.985419 4.916647 5.876608 4.170833 22 H 5.552117 4.416207 4.830294 5.887646 4.918151 6 7 8 9 10 6 H 0.000000 7 H 2.888228 0.000000 8 H 3.912261 2.862509 0.000000 9 C 2.118450 3.020926 4.273782 0.000000 10 C 3.452372 4.376705 3.069102 3.308883 0.000000 11 O 2.499787 3.896833 5.422797 1.213145 4.242580 12 O 4.497184 5.211869 3.243226 4.513188 1.218657 13 O 3.328967 3.152898 4.236259 1.375825 3.506863 14 O 3.748367 4.924909 4.215734 2.980771 1.371683 15 C 4.457310 4.171237 5.600975 2.389989 4.840880 16 H 5.247240 4.447473 5.673182 3.239342 5.194378 17 H 4.843900 5.084050 6.293618 2.750606 4.997042 18 H 4.474528 4.091772 6.028738 2.630983 5.565712 19 C 5.134150 6.338950 5.326912 4.327326 2.393946 20 H 5.818246 6.575142 5.324252 4.860567 2.758529 21 H 5.416724 6.886382 5.622271 5.001790 2.634725 22 H 5.409756 6.769508 6.151011 4.362823 3.237331 11 12 13 14 15 11 O 0.000000 12 O 5.460879 0.000000 13 O 2.256546 4.595674 0.000000 14 O 3.698202 2.259382 3.094432 0.000000 15 C 2.645845 5.908902 1.453090 4.178631 0.000000 16 H 3.693440 6.134093 1.998532 4.612751 1.091664 17 H 2.708939 6.060716 2.094880 4.065826 1.096036 18 H 2.592175 6.687663 2.104875 5.001901 1.093817 19 C 4.895100 2.654999 4.293298 1.455088 5.146409 20 H 5.565896 2.737446 4.533973 2.094631 5.336254 21 H 5.525374 2.583614 5.169569 2.107662 6.117042 22 H 4.692838 3.699143 4.339552 1.997202 4.927537 16 17 18 19 20 16 H 0.000000 17 H 1.806319 0.000000 18 H 1.806000 1.802562 0.000000 19 C 5.467785 4.815053 6.071808 0.000000 20 H 5.438788 5.078358 6.346840 1.095736 0.000000 21 H 6.496789 5.796181 6.986310 1.094355 1.802616 22 H 5.326546 4.379527 5.837170 1.091673 1.808131 21 22 21 H 0.000000 22 H 1.807731 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.452962 -2.215397 -0.679242 2 6 0 -0.883439 -1.255848 0.421744 3 6 0 0.641447 -1.128862 0.766105 4 6 0 0.856150 -2.168947 -0.338033 5 1 0 -1.459397 -1.757287 1.235366 6 1 0 0.840802 -1.487660 1.802957 7 1 0 1.740300 -2.645338 -0.685525 8 1 0 -1.032428 -2.759215 -1.387645 9 6 0 1.484264 0.097733 0.553831 10 6 0 -1.770827 -0.124676 0.002806 11 8 0 2.159020 0.602669 1.426448 12 8 0 -2.911739 -0.315268 -0.380755 13 8 0 1.594817 0.503409 -0.756169 14 8 0 -1.282420 1.144032 0.185434 15 6 0 2.705244 1.397471 -1.037375 16 1 0 2.696577 1.451711 -2.127657 17 1 0 2.513395 2.378645 -0.588168 18 1 0 3.643778 0.976672 -0.665199 19 6 0 -2.255061 2.219069 0.060749 20 1 0 -2.548865 2.328935 -0.989131 21 1 0 -3.128974 2.025757 0.690447 22 1 0 -1.691496 3.085789 0.411378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510950 0.7651964 0.5729882 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0916193550 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.016483 0.002794 0.017847 Ang= 2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.196154417674 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9951 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 -0.004000910 0.015396263 -0.006068234 2 6 0.003769116 0.001599638 0.008807996 3 6 -0.006729659 0.000301559 -0.000320143 4 6 -0.001413945 -0.017024600 0.000178653 5 1 -0.000166934 0.002381191 -0.004420260 6 1 -0.000563307 0.000905708 -0.000388746 7 1 0.002098407 0.002247717 0.000418985 8 1 0.001920367 -0.001949581 0.001681331 9 6 0.005772598 0.006354077 -0.000109782 10 6 0.000654397 -0.015188478 0.002210891 11 8 0.000208634 -0.002766614 0.002606764 12 8 0.002284253 0.007498169 0.004232457 13 8 -0.002439035 -0.000968281 -0.006119066 14 8 -0.001963761 0.002194087 -0.007530776 15 6 0.003030526 -0.000120302 0.003960043 16 1 -0.001567463 -0.001288555 0.001111755 17 1 0.000034541 -0.000231954 -0.001191718 18 1 0.000488819 -0.000353163 -0.001208383 19 6 -0.000810513 -0.001296488 0.003350670 20 1 -0.000661023 0.000185563 -0.001034536 21 1 -0.001035759 0.000130398 -0.000869912 22 1 0.001090651 0.001993647 0.000702011 ------------------------------------------------------------------- Cartesian Forces: Max 0.017024600 RMS 0.004501618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013755035 RMS 0.003234438 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.32D-02 DEPred=-1.27D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 8.4853D-01 1.7581D+00 Trust test= 1.03D+00 RLast= 5.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00237 0.00239 0.00286 Eigenvalues --- 0.00540 0.00626 0.01233 0.01295 0.01295 Eigenvalues --- 0.01301 0.03156 0.03489 0.04060 0.06003 Eigenvalues --- 0.07200 0.07256 0.09156 0.10248 0.10337 Eigenvalues --- 0.10990 0.11011 0.13163 0.15522 0.15909 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16215 0.20647 0.22041 0.24833 0.24879 Eigenvalues --- 0.24999 0.25000 0.25228 0.25829 0.27463 Eigenvalues --- 0.28142 0.28517 0.32504 0.32566 0.35322 Eigenvalues --- 0.36820 0.37065 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38556 0.39642 0.40960 Eigenvalues --- 0.40989 0.42387 0.62166 0.80574 0.92114 RFO step: Lambda=-9.02773192D-03 EMin= 2.30091365D-03 Quartic linear search produced a step of 0.49641. Iteration 1 RMS(Cart)= 0.19203459 RMS(Int)= 0.02792616 Iteration 2 RMS(Cart)= 0.10650842 RMS(Int)= 0.00427827 Iteration 3 RMS(Cart)= 0.00652321 RMS(Int)= 0.00114936 Iteration 4 RMS(Cart)= 0.00002460 RMS(Int)= 0.00114930 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87724 0.00140 0.00636 0.01063 0.01725 2.89449 R2 2.55802 -0.00960 0.02823 -0.04058 -0.01207 2.54595 R3 2.01178 0.00006 0.00695 -0.00096 0.00599 2.01778 R4 2.96391 -0.00336 -0.00354 0.01511 0.01126 2.97517 R5 2.10867 0.00288 0.00561 0.01035 0.01596 2.12464 R6 2.82987 0.00316 -0.01691 0.03297 0.01606 2.84593 R7 2.89504 0.00047 0.02399 -0.00641 0.01739 2.91243 R8 2.10731 0.00041 0.00461 0.00049 0.00511 2.11242 R9 2.84084 0.00141 -0.00730 0.01719 0.00989 2.85073 R10 2.00829 0.00008 0.00635 -0.00064 0.00571 2.01400 R11 2.29251 -0.00217 0.00324 -0.00267 0.00058 2.29309 R12 2.59993 -0.00239 -0.00920 -0.00145 -0.01065 2.58928 R13 2.30293 -0.00772 0.00535 -0.01338 -0.00803 2.29490 R14 2.59210 -0.00414 -0.00136 -0.01536 -0.01672 2.57538 R15 2.74594 0.00049 -0.00040 0.00182 0.00142 2.74737 R16 2.74972 -0.00026 -0.00087 -0.00050 -0.00137 2.74835 R17 2.06295 0.00213 0.00517 0.00560 0.01077 2.07372 R18 2.07121 -0.00042 0.00425 -0.00359 0.00067 2.07187 R19 2.06701 0.00011 0.00366 -0.00146 0.00220 2.06921 R20 2.07064 -0.00042 0.00422 -0.00365 0.00057 2.07121 R21 2.06803 -0.00006 0.00369 -0.00217 0.00152 2.06955 R22 2.06296 0.00226 0.00521 0.00599 0.01120 2.07417 A1 1.64038 0.00049 -0.01224 0.01343 0.00079 1.64117 A2 2.27734 -0.00293 -0.01017 -0.02204 -0.03321 2.24413 A3 2.36266 0.00262 0.02259 0.01359 0.03521 2.39787 A4 1.50566 -0.00082 0.01655 -0.01656 -0.00024 1.50542 A5 1.97141 -0.00195 -0.01767 -0.01782 -0.03584 1.93557 A6 2.02784 0.00281 0.00432 0.02193 0.02639 2.05423 A7 1.95856 -0.00046 -0.00980 -0.01848 -0.02885 1.92971 A8 2.18510 -0.00423 -0.01062 0.00314 -0.00712 2.17798 A9 1.81065 0.00369 0.01311 0.01923 0.03245 1.84311 A10 1.49377 -0.00125 -0.00530 -0.00060 -0.00602 1.48775 A11 1.93040 0.00258 0.00073 0.00435 0.00493 1.93533 A12 2.18969 -0.00631 -0.01295 -0.02046 -0.03292 2.15677 A13 2.01156 -0.00059 -0.00335 0.00512 0.00147 2.01302 A14 1.95369 0.00395 0.01345 0.00607 0.01958 1.97327 A15 1.86878 0.00125 0.00562 0.00552 0.01066 1.87944 A16 1.64028 0.00169 -0.00036 0.00829 0.00749 1.64778 A17 2.35573 0.00219 0.01466 0.01676 0.03102 2.38675 A18 2.28708 -0.00390 -0.01360 -0.02470 -0.03866 2.24842 A19 2.15300 0.00709 0.01789 0.03478 0.04682 2.19982 A20 2.00433 -0.00875 -0.03522 -0.01472 -0.05575 1.94858 A21 2.11469 0.00218 0.01469 0.01056 0.01946 2.13415 A22 2.12315 0.01190 0.02410 0.04475 0.06742 2.19056 A23 2.03803 -0.01376 -0.05414 -0.02449 -0.08006 1.95797 A24 2.11754 0.00203 0.02886 -0.01033 0.01710 2.13464 A25 2.01207 0.00280 0.01401 0.00978 0.02379 2.03586 A26 2.01965 0.00164 0.01368 0.00206 0.01574 2.03539 A27 1.79034 -0.00057 -0.02419 0.00696 -0.01746 1.77287 A28 1.91530 -0.00110 -0.00169 -0.00957 -0.01147 1.90383 A29 1.93173 -0.00152 -0.00033 -0.01390 -0.01443 1.91730 A30 1.94278 0.00120 0.00827 0.00856 0.01656 1.95934 A31 1.94524 0.00145 0.00942 0.01036 0.01953 1.96477 A32 1.93385 0.00041 0.00687 -0.00238 0.00429 1.93813 A33 1.91284 -0.00125 -0.00239 -0.01064 -0.01327 1.89957 A34 1.93262 -0.00166 -0.00086 -0.01477 -0.01586 1.91676 A35 1.78644 -0.00033 -0.02550 0.00971 -0.01605 1.77039 A36 1.93362 0.00057 0.00711 -0.00111 0.00576 1.93938 A37 1.94611 0.00118 0.00947 0.00802 0.01719 1.96329 A38 1.94731 0.00133 0.01037 0.00876 0.01886 1.96617 D1 0.05705 -0.00095 0.01865 -0.04210 -0.02337 0.03368 D2 -1.90773 0.00011 0.02375 -0.01292 0.01112 -1.89661 D3 2.28593 -0.00547 0.01680 -0.04141 -0.02361 2.26233 D4 3.12666 0.00159 0.02209 0.02308 0.04348 -3.11305 D5 1.16187 0.00265 0.02719 0.05226 0.07797 1.23984 D6 -0.92765 -0.00292 0.02024 0.02377 0.04324 -0.88441 D7 -0.05843 0.00105 -0.01894 0.04272 0.02399 -0.03444 D8 3.09701 0.00253 0.01526 0.01580 0.03302 3.13003 D9 -3.12207 -0.00130 -0.02011 -0.02533 -0.04802 3.11309 D10 0.03337 0.00018 0.01409 -0.05225 -0.03899 -0.00562 D11 -0.05043 0.00104 -0.01656 0.03794 0.02096 -0.02947 D12 -2.06364 0.00191 -0.01101 0.03227 0.02124 -2.04240 D13 1.93742 0.00358 -0.00672 0.04035 0.03349 1.97091 D14 1.92698 -0.00147 -0.02975 0.00977 -0.02032 1.90667 D15 -0.08623 -0.00060 -0.02420 0.00410 -0.02004 -0.10627 D16 -2.36835 0.00107 -0.01991 0.01217 -0.00779 -2.37614 D17 -2.13925 -0.00050 -0.03171 0.02196 -0.00988 -2.14913 D18 2.13073 0.00037 -0.02616 0.01629 -0.00960 2.12113 D19 -0.15140 0.00205 -0.02187 0.02437 0.00265 -0.14874 D20 1.17716 -0.00019 -0.04191 -0.14308 -0.18506 0.99210 D21 -2.06460 0.00174 -0.05648 -0.03288 -0.08867 -2.15327 D22 3.00901 -0.00188 -0.02209 -0.14531 -0.16765 2.84136 D23 -0.23275 0.00005 -0.03666 -0.03511 -0.07126 -0.30401 D24 -0.99730 -0.00230 -0.03200 -0.14890 -0.18173 -1.17903 D25 2.04412 -0.00036 -0.04657 -0.03870 -0.08534 1.95878 D26 0.05675 -0.00092 0.01849 -0.04162 -0.02321 0.03354 D27 -3.09783 -0.00224 -0.01499 -0.01587 -0.03035 -3.12818 D28 1.98922 0.00130 0.01640 -0.03659 -0.02046 1.96875 D29 -1.16536 -0.00002 -0.01708 -0.01084 -0.02760 -1.19296 D30 -2.15280 0.00576 0.03215 -0.02014 0.01185 -2.14095 D31 0.97581 0.00444 -0.00133 0.00560 0.00472 0.98053 D32 2.22387 -0.00181 -0.04419 -0.20676 -0.25107 1.97280 D33 -1.07636 0.00197 -0.06509 0.00983 -0.05462 -1.13097 D34 -2.30243 -0.00376 -0.04724 -0.21384 -0.26192 -2.56435 D35 0.68053 0.00002 -0.06814 0.00276 -0.06546 0.61507 D36 -0.08207 -0.00087 -0.03856 -0.19900 -0.23774 -0.31981 D37 2.90088 0.00291 -0.05946 0.01760 -0.04128 2.85961 D38 -2.81955 -0.00638 -0.09043 -0.28982 -0.37885 3.08478 D39 0.16722 -0.00217 -0.11051 -0.07595 -0.18786 -0.02064 D40 -2.90891 -0.00427 -0.07113 -0.17674 -0.24669 3.12758 D41 0.13286 -0.00173 -0.08581 -0.06353 -0.15051 -0.01765 D42 2.98677 0.00014 0.00569 0.00340 0.00907 2.99584 D43 -1.22985 0.00073 0.00129 0.01266 0.01402 -1.21583 D44 0.90986 -0.00052 0.00858 -0.00609 0.00244 0.91230 D45 -1.23978 0.00070 0.00039 0.01077 0.01124 -1.22854 D46 0.89857 -0.00054 0.00716 -0.00761 -0.00051 0.89807 D47 2.97615 0.00006 0.00437 0.00117 0.00551 2.98166 Item Value Threshold Converged? Maximum Force 0.013755 0.000450 NO RMS Force 0.003234 0.000300 NO Maximum Displacement 1.454099 0.001800 NO RMS Displacement 0.288559 0.001200 NO Predicted change in Energy=-8.023699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236157 -0.383089 0.136343 2 6 0 1.765734 -0.459653 0.111188 3 6 0 1.741035 1.114266 0.081435 4 6 0 0.207462 0.962016 0.065772 5 1 0 2.130803 -0.867533 -0.870867 6 1 0 2.192951 1.502121 -0.864565 7 1 0 -0.539113 1.721812 0.031400 8 1 0 -0.469789 -1.182532 0.187790 9 6 0 2.237538 1.977969 1.214221 10 6 0 2.442658 -1.288519 1.170806 11 8 0 3.206727 2.707500 1.183951 12 8 0 2.236178 -2.466081 1.384130 13 8 0 1.479312 1.815077 2.343811 14 8 0 3.345717 -0.565252 1.891007 15 6 0 1.907335 2.543374 3.527043 16 1 0 1.067473 2.365946 4.210679 17 1 0 2.843105 2.107966 3.896935 18 1 0 2.035553 3.603548 3.285026 19 6 0 4.044255 -1.268992 2.954946 20 1 0 3.336143 -1.478917 3.764763 21 1 0 4.481750 -2.193628 2.563764 22 1 0 4.803727 -0.530493 3.242262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531699 0.000000 3 C 2.123616 1.574394 0.000000 4 C 1.347261 2.109838 1.541191 0.000000 5 H 2.199737 1.124311 2.233008 2.814921 0.000000 6 H 2.895665 2.232300 1.117844 2.258187 2.370477 7 H 2.245588 3.174504 2.360230 1.065761 3.827172 8 H 1.067761 2.350741 3.189723 2.252253 2.825431 9 C 3.277491 2.716851 1.508543 2.544072 3.529287 10 C 2.599725 1.506000 2.729906 3.358885 2.107822 11 O 4.412881 3.641173 2.429443 3.645906 4.261543 12 O 3.145777 2.422282 3.842013 4.195903 2.766129 13 O 3.354144 3.200162 2.382851 2.744954 4.237332 14 O 3.575107 2.382278 2.944544 3.938612 3.032381 15 C 4.780573 4.550416 3.733929 4.167812 5.570084 16 H 4.984827 5.027664 4.367041 4.459921 6.116222 17 H 5.209951 4.699497 4.093903 4.789324 5.665060 18 H 5.389370 5.162911 4.067710 4.547879 6.105005 19 C 4.819851 3.732780 4.386549 5.295819 4.296430 20 H 4.896549 4.105325 4.778691 5.424881 4.828634 21 H 5.214929 4.049511 4.961415 5.870909 4.368314 22 H 5.525501 4.363260 4.698526 5.783019 4.916904 6 7 8 9 10 6 H 0.000000 7 H 2.883607 0.000000 8 H 3.924920 2.909378 0.000000 9 C 2.133019 3.028939 4.286251 0.000000 10 C 3.463056 4.387630 3.075695 3.273210 0.000000 11 O 2.584008 4.041197 5.444397 1.213450 4.068433 12 O 4.561263 5.202938 3.225056 4.447297 1.214410 13 O 3.301650 3.070828 4.175293 1.370187 3.454892 14 O 3.632639 4.876546 4.223750 2.855533 1.362835 15 C 4.522390 4.345065 5.539287 2.403719 4.530103 16 H 5.269819 4.523539 5.580189 3.240114 4.948442 17 H 4.843720 5.150813 5.963254 2.753283 4.373585 18 H 4.654017 4.555866 6.227051 2.640367 5.344903 19 C 5.069029 6.204780 5.295396 4.103304 2.397634 20 H 5.623535 6.261013 5.231414 4.434215 2.750124 21 H 5.536297 6.852197 5.584380 4.925441 2.630104 22 H 5.273868 6.627854 6.129022 4.121972 3.231126 11 12 13 14 15 11 O 0.000000 12 O 5.267635 0.000000 13 O 2.263991 4.452206 0.000000 14 O 3.351142 2.258572 3.058506 0.000000 15 C 2.684295 5.458466 1.453843 3.795934 0.000000 16 H 3.722116 5.718718 1.989539 4.377579 1.097363 17 H 2.802132 5.253994 2.087561 3.379713 1.096388 18 H 2.566918 6.363493 2.096168 4.586798 1.094980 19 C 4.432873 2.677615 4.057573 1.454364 4.407705 20 H 4.919698 2.802111 4.039471 2.084668 4.275142 21 H 5.248869 2.551148 5.013255 2.096373 5.476742 22 H 4.155918 3.713685 4.166611 1.988188 4.233066 16 17 18 19 20 16 H 0.000000 17 H 1.821499 0.000000 18 H 1.823642 1.806472 0.000000 19 C 4.863216 3.705934 5.280671 0.000000 20 H 4.486500 3.623022 5.268125 1.096036 0.000000 21 H 5.929530 4.792307 6.333352 1.095160 1.807104 22 H 4.825638 3.351731 4.975431 1.097601 1.823819 21 22 21 H 0.000000 22 H 1.824841 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.569100 -2.261537 -0.672001 2 6 0 -0.915645 -1.266081 0.439338 3 6 0 0.626628 -1.239407 0.754614 4 6 0 0.745670 -2.277443 -0.378338 5 1 0 -1.479784 -1.772362 1.269700 6 1 0 0.829988 -1.628033 1.782811 7 1 0 1.617344 -2.768132 -0.746109 8 1 0 -1.222385 -2.725894 -1.377483 9 6 0 1.500963 -0.028771 0.541069 10 6 0 -1.737679 -0.060199 0.067661 11 8 0 2.041673 0.623570 1.409714 12 8 0 -2.832429 -0.087336 -0.457293 13 8 0 1.590532 0.302326 -0.785492 14 8 0 -1.114602 1.107420 0.392870 15 6 0 2.349507 1.499407 -1.108934 16 1 0 2.393523 1.443115 -2.203968 17 1 0 1.796524 2.379545 -0.760170 18 1 0 3.340152 1.448227 -0.645270 19 6 0 -1.817487 2.336091 0.058964 20 1 0 -1.815534 2.460159 -1.030026 21 1 0 -2.839781 2.297081 0.449822 22 1 0 -1.198584 3.086092 0.568066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1759575 0.8612301 0.6137600 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.0034104630 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.004172 -0.009387 0.019823 Ang= -2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.201446513414 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9949 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 0.002272506 0.007247915 0.001882263 2 6 0.003990613 -0.003193460 -0.002919472 3 6 -0.012046281 0.005113561 -0.001815649 4 6 0.003884866 -0.008000245 -0.001368194 5 1 0.000474156 0.001693513 0.001283897 6 1 -0.001900249 0.000003843 0.001977538 7 1 0.001521928 -0.000628829 -0.000219233 8 1 0.001513995 0.001113169 -0.000251868 9 6 0.017531027 -0.009272501 0.001415496 10 6 -0.013214340 -0.003928715 0.001796093 11 8 -0.008341620 -0.001143044 -0.000215358 12 8 0.002739954 0.006476531 -0.001616403 13 8 -0.002502211 0.000975624 -0.001439790 14 8 0.002366797 0.002696582 -0.000801249 15 6 -0.000937656 -0.000290600 0.000214212 16 1 0.001272307 0.000944821 0.000421987 17 1 -0.001058395 0.000509915 -0.000647486 18 1 0.000154564 -0.000079568 0.000799383 19 6 0.000833660 0.001196995 0.000541701 20 1 0.000915675 0.000032231 -0.000651299 21 1 0.000366753 0.000072113 0.000819517 22 1 0.000161950 -0.001539854 0.000793915 ------------------------------------------------------------------- Cartesian Forces: Max 0.017531027 RMS 0.004115975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007344331 RMS 0.002198232 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.29D-03 DEPred=-8.02D-03 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-01 DXNew= 1.4270D+00 2.3832D+00 Trust test= 6.60D-01 RLast= 7.94D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00234 0.00238 0.00275 Eigenvalues --- 0.00487 0.00707 0.01295 0.01295 0.01297 Eigenvalues --- 0.02111 0.03141 0.03451 0.04274 0.06061 Eigenvalues --- 0.07229 0.07251 0.08992 0.10406 0.10442 Eigenvalues --- 0.11109 0.11129 0.13197 0.14259 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16080 Eigenvalues --- 0.16230 0.20214 0.21043 0.24568 0.24992 Eigenvalues --- 0.25004 0.25041 0.25281 0.25801 0.27231 Eigenvalues --- 0.28451 0.28550 0.32508 0.32640 0.35249 Eigenvalues --- 0.36832 0.37048 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.38555 0.39750 0.40989 Eigenvalues --- 0.41156 0.42477 0.60803 0.80588 0.89020 RFO step: Lambda=-6.21184188D-03 EMin= 2.26839856D-03 Quartic linear search produced a step of -0.09260. Iteration 1 RMS(Cart)= 0.15930487 RMS(Int)= 0.01743539 Iteration 2 RMS(Cart)= 0.04265888 RMS(Int)= 0.00222172 Iteration 3 RMS(Cart)= 0.00131024 RMS(Int)= 0.00213963 Iteration 4 RMS(Cart)= 0.00000483 RMS(Int)= 0.00213963 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00213963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89449 -0.00403 -0.00160 0.00146 0.00015 2.89465 R2 2.54595 -0.00655 0.00112 -0.02293 -0.02155 2.52440 R3 2.01778 -0.00185 -0.00055 -0.00109 -0.00164 2.01613 R4 2.97517 -0.00518 -0.00104 -0.01955 -0.02085 2.95433 R5 2.12464 -0.00158 -0.00148 0.00566 0.00418 2.12882 R6 2.84593 -0.00475 -0.00149 0.00184 0.00035 2.84628 R7 2.91243 -0.00486 -0.00161 -0.00786 -0.00973 2.90270 R8 2.11242 -0.00244 -0.00047 -0.00413 -0.00460 2.10782 R9 2.85073 -0.00236 -0.00092 0.00296 0.00204 2.85277 R10 2.01400 -0.00151 -0.00053 -0.00021 -0.00074 2.01325 R11 2.29309 -0.00734 -0.00005 -0.00203 -0.00208 2.29100 R12 2.58928 0.00092 0.00099 0.00119 0.00218 2.59145 R13 2.29490 -0.00703 0.00074 -0.00892 -0.00818 2.28673 R14 2.57538 0.00475 0.00155 0.00628 0.00782 2.58321 R15 2.74737 0.00102 -0.00013 -0.00001 -0.00014 2.74722 R16 2.74835 0.00231 0.00013 0.00028 0.00041 2.74876 R17 2.07372 -0.00086 -0.00100 0.00234 0.00134 2.07506 R18 2.07187 -0.00132 -0.00006 -0.00635 -0.00641 2.06546 R19 2.06921 -0.00024 -0.00020 -0.00245 -0.00266 2.06656 R20 2.07121 -0.00108 -0.00005 -0.00581 -0.00586 2.06535 R21 2.06955 -0.00021 -0.00014 -0.00293 -0.00307 2.06648 R22 2.07417 -0.00072 -0.00104 0.00301 0.00197 2.07613 A1 1.64117 0.00018 -0.00007 -0.00044 -0.00030 1.64087 A2 2.24413 -0.00049 0.00308 -0.01943 -0.01638 2.22775 A3 2.39787 0.00031 -0.00326 0.01996 0.01669 2.41456 A4 1.50542 -0.00048 0.00002 -0.00304 -0.00341 1.50202 A5 1.93557 -0.00007 0.00332 -0.01149 -0.00841 1.92716 A6 2.05423 0.00064 -0.00244 0.00852 0.00549 2.05972 A7 1.92971 0.00059 0.00267 -0.00906 -0.00605 1.92366 A8 2.17798 -0.00280 0.00066 -0.04565 -0.04474 2.13324 A9 1.84311 0.00183 -0.00301 0.04945 0.04628 1.88938 A10 1.48775 -0.00023 0.00056 0.00146 0.00256 1.49031 A11 1.93533 0.00158 -0.00046 0.02097 0.02013 1.95546 A12 2.15677 -0.00488 0.00305 -0.07883 -0.07520 2.08157 A13 2.01302 -0.00070 -0.00014 -0.00539 -0.00607 2.00696 A14 1.97327 0.00280 -0.00181 0.04185 0.04021 2.01347 A15 1.87944 0.00110 -0.00099 0.01656 0.01464 1.89408 A16 1.64778 0.00051 -0.00069 0.00153 0.00043 1.64820 A17 2.38675 0.00033 -0.00287 0.02137 0.01853 2.40529 A18 2.24842 -0.00088 0.00358 -0.02342 -0.01974 2.22868 A19 2.19982 0.00175 -0.00434 0.03435 0.01800 2.21782 A20 1.94858 -0.00130 0.00516 -0.03578 -0.04232 1.90626 A21 2.13415 -0.00032 -0.00180 0.01050 -0.00295 2.13119 A22 2.19056 0.00223 -0.00624 0.05360 0.04340 2.23397 A23 1.95797 -0.00273 0.00741 -0.06415 -0.06047 1.89750 A24 2.13464 0.00050 -0.00158 0.01004 0.00488 2.13952 A25 2.03586 -0.00089 -0.00220 0.00512 0.00291 2.03878 A26 2.03539 0.00166 -0.00146 0.00764 0.00619 2.04157 A27 1.77287 0.00220 0.00162 0.01138 0.01301 1.78588 A28 1.90383 -0.00083 0.00106 -0.01252 -0.01148 1.89235 A29 1.91730 0.00097 0.00134 -0.00668 -0.00537 1.91193 A30 1.95934 -0.00057 -0.00153 0.00552 0.00401 1.96335 A31 1.96477 -0.00094 -0.00181 0.00602 0.00421 1.96898 A32 1.93813 -0.00057 -0.00040 -0.00366 -0.00412 1.93401 A33 1.89957 -0.00005 0.00123 -0.00937 -0.00816 1.89141 A34 1.91676 0.00093 0.00147 -0.00785 -0.00640 1.91037 A35 1.77039 0.00233 0.00149 0.01332 0.01482 1.78521 A36 1.93938 -0.00075 -0.00053 -0.00317 -0.00374 1.93564 A37 1.96329 -0.00084 -0.00159 0.00424 0.00267 1.96596 A38 1.96617 -0.00126 -0.00175 0.00314 0.00140 1.96757 D1 0.03368 0.00025 0.00216 0.00776 0.00995 0.04363 D2 -1.89661 -0.00019 -0.00103 0.01949 0.01828 -1.87833 D3 2.26233 -0.00312 0.00219 -0.04497 -0.04285 2.21947 D4 -3.11305 0.00100 -0.00403 0.02278 0.01895 -3.09410 D5 1.23984 0.00056 -0.00722 0.03451 0.02729 1.26713 D6 -0.88441 -0.00238 -0.00400 -0.02996 -0.03385 -0.91826 D7 -0.03444 -0.00026 -0.00222 -0.00780 -0.01000 -0.04443 D8 3.13003 0.00148 -0.00306 0.01870 0.01607 -3.13708 D9 3.11309 -0.00111 0.00445 -0.02491 -0.02053 3.09256 D10 -0.00562 0.00063 0.00361 0.00159 0.00553 -0.00009 D11 -0.02947 -0.00020 -0.00194 -0.00660 -0.00850 -0.03797 D12 -2.04240 0.00050 -0.00197 -0.00323 -0.00487 -2.04728 D13 1.97091 0.00202 -0.00310 0.02866 0.02580 1.99671 D14 1.90667 -0.00041 0.00188 -0.02071 -0.01917 1.88750 D15 -0.10627 0.00029 0.00186 -0.01734 -0.01554 -0.12181 D16 -2.37614 0.00181 0.00072 0.01455 0.01513 -2.36100 D17 -2.14913 0.00034 0.00091 0.00086 0.00158 -2.14755 D18 2.12113 0.00104 0.00089 0.00423 0.00520 2.12632 D19 -0.14874 0.00256 -0.00025 0.03612 0.03588 -0.11287 D20 0.99210 0.00204 0.01714 -0.02279 -0.00490 0.98720 D21 -2.15327 -0.00023 0.00821 -0.17495 -0.16688 -2.32015 D22 2.84136 -0.00018 0.01552 -0.05368 -0.03757 2.80379 D23 -0.30401 -0.00245 0.00660 -0.20585 -0.19955 -0.50356 D24 -1.17903 0.00017 0.01683 -0.05439 -0.03757 -1.21660 D25 1.95878 -0.00210 0.00790 -0.20656 -0.19956 1.75923 D26 0.03354 0.00026 0.00215 0.00783 0.01003 0.04357 D27 -3.12818 -0.00125 0.00281 -0.01464 -0.01138 -3.13956 D28 1.96875 0.00185 0.00190 0.03132 0.03299 2.00174 D29 -1.19296 0.00034 0.00256 0.00884 0.01157 -1.18139 D30 -2.14095 0.00522 -0.00110 0.08612 0.08489 -2.05606 D31 0.98053 0.00371 -0.00044 0.06365 0.06348 1.04400 D32 1.97280 0.00186 0.02325 0.01094 0.03491 2.00770 D33 -1.13097 -0.00235 0.00506 -0.25893 -0.25296 -1.38393 D34 -2.56435 0.00097 0.02425 0.00088 0.02405 -2.54029 D35 0.61507 -0.00324 0.00606 -0.26899 -0.26381 0.35126 D36 -0.31981 0.00302 0.02202 0.03831 0.06039 -0.25941 D37 2.85961 -0.00119 0.00382 -0.23156 -0.22747 2.63213 D38 3.08478 0.00239 0.03508 0.01039 0.04297 3.12775 D39 -0.02064 -0.00169 0.01740 -0.24836 -0.22845 -0.24909 D40 3.12758 0.00148 0.02284 -0.00105 0.01978 -3.13582 D41 -0.01765 -0.00070 0.01394 -0.14748 -0.13152 -0.14917 D42 2.99584 0.00021 -0.00084 0.00760 0.00678 3.00262 D43 -1.21583 0.00032 -0.00130 0.01435 0.01298 -1.20284 D44 0.91230 -0.00030 -0.00023 -0.00243 -0.00260 0.90970 D45 -1.22854 0.00021 -0.00104 0.01000 0.00891 -1.21964 D46 0.89807 -0.00017 0.00005 -0.00478 -0.00469 0.89338 D47 2.98166 0.00002 -0.00051 0.00243 0.00193 2.98359 Item Value Threshold Converged? Maximum Force 0.007344 0.000450 NO RMS Force 0.002198 0.000300 NO Maximum Displacement 0.625097 0.001800 NO RMS Displacement 0.170233 0.001200 NO Predicted change in Energy=-4.495764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209034 -0.343698 0.135282 2 6 0 1.734264 -0.485161 0.138944 3 6 0 1.771352 1.077632 0.118757 4 6 0 0.238957 0.989694 0.059931 5 1 0 2.093233 -0.895868 -0.846712 6 1 0 2.256456 1.472903 -0.804592 7 1 0 -0.458616 1.793924 0.019744 8 1 0 -0.517742 -1.123199 0.184610 9 6 0 2.331368 1.817975 1.309234 10 6 0 2.367479 -1.289387 1.243868 11 8 0 3.326873 2.509310 1.337747 12 8 0 2.145624 -2.438953 1.549776 13 8 0 1.383321 1.864102 2.299005 14 8 0 3.420686 -0.582195 1.753041 15 6 0 1.758564 2.529275 3.536008 16 1 0 0.807253 2.559824 4.083587 17 1 0 2.512319 1.919821 4.041043 18 1 0 2.150774 3.525106 3.311518 19 6 0 4.170573 -1.202172 2.834291 20 1 0 3.539549 -1.217465 3.726525 21 1 0 4.459005 -2.215955 2.542959 22 1 0 5.032387 -0.528609 2.937278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531780 0.000000 3 C 2.112177 1.563363 0.000000 4 C 1.335855 2.101756 1.536043 0.000000 5 H 2.195315 1.126525 2.220460 2.795655 0.000000 6 H 2.894018 2.235388 1.115409 2.247485 2.374762 7 H 2.242439 3.164989 2.344277 1.065368 3.807580 8 H 1.066892 2.341092 3.176153 2.247767 2.816469 9 C 3.248891 2.651518 1.509623 2.573905 3.474156 10 C 2.604261 1.506187 2.687754 3.335644 2.144900 11 O 4.393916 3.597275 2.440345 3.671140 4.229535 12 O 3.184535 2.444784 3.815005 4.196502 2.850791 13 O 3.306816 3.210617 2.350019 2.662257 4.244638 14 O 3.603989 2.336396 2.854157 3.932029 2.935854 15 C 4.713805 4.541746 3.712821 4.094218 5.572418 16 H 4.937349 5.068677 4.341227 4.356383 6.156574 17 H 5.067900 4.649267 4.079539 4.677879 5.656314 18 H 5.369029 5.130395 4.040769 4.544906 6.069531 19 C 4.869848 3.703324 4.281109 5.287623 4.237800 20 H 4.975221 4.082409 4.627092 5.404569 4.807261 21 H 5.231110 4.024817 4.893664 5.852385 4.339283 22 H 5.581228 4.325526 4.599828 5.793214 4.805423 6 7 8 9 10 6 H 0.000000 7 H 2.855556 0.000000 8 H 3.926123 2.922376 0.000000 9 C 2.143116 3.073658 4.246494 0.000000 10 C 3.440750 4.357993 3.078011 3.108259 0.000000 11 O 2.609511 4.071711 5.413493 1.212347 3.919100 12 O 4.567050 5.200030 3.269313 4.267762 1.210083 13 O 3.247725 2.931329 4.124157 1.371339 3.467906 14 O 3.481429 4.868187 4.273626 2.672901 1.366975 15 C 4.494956 4.221462 5.454723 2.406777 4.495204 16 H 5.213049 4.324794 5.524698 3.251200 5.031375 17 H 4.872923 5.001314 5.771768 2.739689 4.259599 18 H 4.600551 4.543312 6.205262 2.637433 5.244186 19 C 4.905236 6.190933 5.385847 3.850943 2.405868 20 H 5.423599 6.228484 5.386618 4.064098 2.746362 21 H 5.446558 6.828524 5.614618 4.724564 2.630712 22 H 5.070842 6.637565 6.223717 3.930965 3.247792 11 12 13 14 15 11 O 0.000000 12 O 5.091719 0.000000 13 O 2.262235 4.433817 0.000000 14 O 3.120685 2.261559 3.230063 0.000000 15 C 2.700434 5.364533 1.453767 3.952578 0.000000 16 H 3.727019 5.761875 2.000153 4.704653 1.098074 17 H 2.884234 5.033864 2.076640 3.510010 1.092996 18 H 2.512136 6.218823 2.091196 4.572905 1.093575 19 C 4.089813 2.698152 4.178198 1.454580 4.498210 20 H 4.431742 2.858898 4.022833 2.076617 4.152862 21 H 5.006234 2.527424 5.115291 2.090753 5.549390 22 H 3.833566 3.729340 4.410004 2.000717 4.519629 16 17 18 19 20 16 H 0.000000 17 H 1.821719 0.000000 18 H 1.825625 1.799961 0.000000 19 C 5.198584 3.735358 5.162799 0.000000 20 H 4.675558 3.316125 4.959124 1.092935 0.000000 21 H 6.206197 4.810248 6.235254 1.093536 1.800892 22 H 5.357630 3.682913 4.987620 1.098643 1.823732 21 22 21 H 0.000000 22 H 1.825209 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.439056 -2.336050 -0.555485 2 6 0 -0.906186 -1.275096 0.445773 3 6 0 0.599140 -1.146891 0.847847 4 6 0 0.839165 -2.269107 -0.173155 5 1 0 -1.492659 -1.753409 1.280233 6 1 0 0.773977 -1.432504 1.911800 7 1 0 1.765704 -2.726518 -0.432599 8 1 0 -1.032090 -2.868517 -1.264744 9 6 0 1.329201 0.145348 0.572003 10 6 0 -1.699509 -0.107427 -0.079381 11 8 0 1.787246 0.914793 1.389276 12 8 0 -2.732055 -0.131606 -0.709909 13 8 0 1.690146 0.186560 -0.750340 14 8 0 -1.184739 1.044635 0.446343 15 6 0 2.392538 1.376709 -1.201593 16 1 0 2.689548 1.100765 -2.222086 17 1 0 1.694801 2.217795 -1.182191 18 1 0 3.248214 1.566571 -0.547624 19 6 0 -1.827295 2.291013 0.059735 20 1 0 -1.605504 2.480623 -0.993529 21 1 0 -2.905583 2.210875 0.223123 22 1 0 -1.349186 3.018274 0.730197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1676851 0.8837891 0.6320704 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8123272725 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 0.029808 0.022413 -0.012820 Ang= 4.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.201717811273 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9949 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 0.001128988 -0.008657791 0.002517445 2 6 -0.001620387 -0.008516944 -0.004469281 3 6 0.000209569 0.002117307 -0.000315796 4 6 0.001677826 0.008392914 0.002002389 5 1 0.001650186 -0.000970893 0.005085715 6 1 -0.000853291 0.000957777 0.001863265 7 1 -0.000054484 -0.000745107 -0.000729472 8 1 0.000129892 0.001174454 -0.000813767 9 6 -0.000426593 0.017415805 -0.011054778 10 6 -0.000736922 -0.006214657 -0.012007315 11 8 -0.002487560 -0.009949033 0.002904211 12 8 -0.002610386 0.006709224 0.002060722 13 8 0.000397020 -0.005315544 0.005987602 14 8 0.001800459 0.003097484 0.005415783 15 6 -0.001063301 -0.000604537 -0.000992109 16 1 0.001817395 0.000471492 -0.000403926 17 1 -0.000150877 0.000158154 0.001254196 18 1 -0.000119172 0.001391154 0.000799792 19 6 0.000171756 0.001193747 -0.000761360 20 1 0.000723328 0.000050975 0.001058267 21 1 0.001354611 -0.000826954 0.000453031 22 1 -0.000938057 -0.001329026 0.000145387 ------------------------------------------------------------------- Cartesian Forces: Max 0.017415805 RMS 0.004267563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007647709 RMS 0.002183676 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.71D-04 DEPred=-4.50D-03 R= 6.03D-02 Trust test= 6.03D-02 RLast= 6.46D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00232 0.00236 0.00247 0.00306 Eigenvalues --- 0.00596 0.01295 0.01295 0.01295 0.01381 Eigenvalues --- 0.03125 0.03469 0.03779 0.04562 0.06512 Eigenvalues --- 0.06999 0.07408 0.08616 0.10500 0.10567 Eigenvalues --- 0.11070 0.11078 0.13029 0.13373 0.15945 Eigenvalues --- 0.15976 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16231 0.20117 0.20892 0.24393 0.24576 Eigenvalues --- 0.24978 0.25052 0.25197 0.25727 0.27362 Eigenvalues --- 0.28015 0.28515 0.32423 0.32562 0.34755 Eigenvalues --- 0.36835 0.37087 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.38557 0.39434 0.40827 Eigenvalues --- 0.40995 0.42232 0.62177 0.80555 0.83869 RFO step: Lambda=-2.18793478D-03 EMin= 2.28115731D-03 Quartic linear search produced a step of -0.47410. Iteration 1 RMS(Cart)= 0.05782465 RMS(Int)= 0.00219522 Iteration 2 RMS(Cart)= 0.00340293 RMS(Int)= 0.00040011 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00040009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89465 -0.00136 -0.00007 -0.00892 -0.00915 2.88550 R2 2.52440 0.00704 0.01022 0.00677 0.01689 2.54129 R3 2.01613 -0.00098 0.00078 -0.00436 -0.00358 2.01255 R4 2.95433 0.00719 0.00988 0.00183 0.01182 2.96615 R5 2.12882 -0.00357 -0.00198 -0.00948 -0.01147 2.11736 R6 2.84628 -0.00420 -0.00017 -0.01702 -0.01719 2.82909 R7 2.90270 -0.00164 0.00461 -0.01644 -0.01170 2.89100 R8 2.10782 -0.00157 0.00218 -0.00793 -0.00575 2.10207 R9 2.85277 -0.00019 -0.00097 -0.00415 -0.00512 2.84765 R10 2.01325 -0.00050 0.00035 -0.00297 -0.00261 2.01064 R11 2.29100 -0.00765 0.00099 -0.00814 -0.00715 2.28385 R12 2.59145 0.00406 -0.00103 0.00987 0.00884 2.60030 R13 2.28673 -0.00537 0.00388 -0.00648 -0.00260 2.28412 R14 2.58321 0.00588 -0.00371 0.01914 0.01543 2.59864 R15 2.74722 0.00133 0.00007 0.00197 0.00204 2.74926 R16 2.74876 0.00173 -0.00019 0.00462 0.00443 2.75318 R17 2.07506 -0.00176 -0.00064 -0.00540 -0.00604 2.06902 R18 2.06546 0.00039 0.00304 -0.00337 -0.00033 2.06513 R19 2.06656 0.00106 0.00126 -0.00034 0.00092 2.06747 R20 2.06535 0.00045 0.00278 -0.00282 -0.00004 2.06531 R21 2.06648 0.00100 0.00145 -0.00038 0.00107 2.06756 R22 2.07613 -0.00154 -0.00093 -0.00483 -0.00576 2.07037 A1 1.64087 0.00010 0.00014 0.00149 0.00160 1.64246 A2 2.22775 0.00069 0.00776 0.00144 0.00901 2.23677 A3 2.41456 -0.00079 -0.00791 -0.00282 -0.01090 2.40365 A4 1.50202 -0.00020 0.00162 -0.00350 -0.00178 1.50023 A5 1.92716 0.00152 0.00399 0.02193 0.02587 1.95303 A6 2.05972 -0.00108 -0.00260 -0.01938 -0.02172 2.03800 A7 1.92366 0.00137 0.00287 0.01625 0.01887 1.94253 A8 2.13324 0.00007 0.02121 -0.02256 -0.00161 2.13163 A9 1.88938 -0.00116 -0.02194 0.00894 -0.01279 1.87660 A10 1.49031 0.00006 -0.00121 0.00476 0.00336 1.49366 A11 1.95546 0.00085 -0.00955 0.01485 0.00535 1.96082 A12 2.08157 -0.00027 0.03565 -0.03512 0.00033 2.08190 A13 2.00696 0.00038 0.00288 -0.00472 -0.00157 2.00538 A14 2.01347 0.00018 -0.01906 0.02123 0.00201 2.01548 A15 1.89408 -0.00090 -0.00694 -0.00054 -0.00700 1.88708 A16 1.64820 0.00003 -0.00020 -0.00226 -0.00240 1.64581 A17 2.40529 -0.00056 -0.00879 0.00161 -0.00762 2.39767 A18 2.22868 0.00052 0.00936 0.00211 0.01103 2.23971 A19 2.21782 -0.00021 -0.00853 0.00174 -0.00465 2.21317 A20 1.90626 0.00380 0.02006 0.00819 0.03035 1.93661 A21 2.13119 -0.00199 0.00140 -0.00500 -0.00153 2.12966 A22 2.23397 -0.00174 -0.02058 0.00105 -0.01958 2.21439 A23 1.89750 0.00394 0.02867 0.00572 0.03433 1.93183 A24 2.13952 -0.00158 -0.00232 -0.00140 -0.00379 2.13574 A25 2.03878 0.00000 -0.00138 -0.00551 -0.00689 2.03189 A26 2.04157 0.00209 -0.00293 0.00575 0.00282 2.04439 A27 1.78588 0.00041 -0.00617 0.01328 0.00708 1.79296 A28 1.89235 0.00149 0.00544 0.00136 0.00677 1.89912 A29 1.91193 0.00130 0.00255 0.00832 0.01084 1.92277 A30 1.96335 -0.00111 -0.00190 -0.00730 -0.00924 1.95411 A31 1.96898 -0.00135 -0.00200 -0.00960 -0.01164 1.95735 A32 1.93401 -0.00043 0.00195 -0.00378 -0.00186 1.93215 A33 1.89141 0.00152 0.00387 0.00514 0.00896 1.90037 A34 1.91037 0.00156 0.00303 0.00902 0.01201 1.92237 A35 1.78521 0.00005 -0.00703 0.01251 0.00544 1.79065 A36 1.93564 -0.00050 0.00177 -0.00439 -0.00269 1.93296 A37 1.96596 -0.00105 -0.00126 -0.00837 -0.00967 1.95629 A38 1.96757 -0.00128 -0.00066 -0.01120 -0.01190 1.95567 D1 0.04363 0.00000 -0.00472 -0.00619 -0.01086 0.03277 D2 -1.87833 -0.00148 -0.00867 -0.02364 -0.03231 -1.91064 D3 2.21947 -0.00035 0.02032 -0.04014 -0.01963 2.19984 D4 -3.09410 0.00007 -0.00898 -0.02842 -0.03752 -3.13162 D5 1.26713 -0.00141 -0.01294 -0.04587 -0.05897 1.20816 D6 -0.91826 -0.00027 0.01605 -0.06236 -0.04629 -0.96454 D7 -0.04443 -0.00013 0.00474 0.00604 0.01080 -0.03363 D8 -3.13708 -0.00006 -0.00762 -0.02914 -0.03649 3.10962 D9 3.09256 -0.00021 0.00973 0.03254 0.04204 3.13460 D10 -0.00009 -0.00014 -0.00262 -0.00264 -0.00525 -0.00534 D11 -0.03797 -0.00013 0.00403 0.00509 0.00915 -0.02881 D12 -2.04728 -0.00066 0.00231 0.00675 0.00892 -2.03836 D13 1.99671 0.00006 -0.01223 0.02587 0.01353 2.01024 D14 1.88750 0.00151 0.00909 0.02824 0.03756 1.92506 D15 -0.12181 0.00098 0.00737 0.02991 0.03732 -0.08449 D16 -2.36100 0.00170 -0.00717 0.04902 0.04194 -2.31907 D17 -2.14755 0.00131 -0.00075 0.03782 0.03722 -2.11033 D18 2.12632 0.00078 -0.00246 0.03949 0.03698 2.16331 D19 -0.11287 0.00149 -0.01701 0.05860 0.04159 -0.07127 D20 0.98720 -0.00195 0.00232 -0.13972 -0.13766 0.84954 D21 -2.32015 0.00217 0.07912 -0.10353 -0.02447 -2.34462 D22 2.80379 -0.00302 0.01781 -0.17566 -0.15795 2.64585 D23 -0.50356 0.00110 0.09461 -0.13947 -0.04476 -0.54832 D24 -1.21660 -0.00215 0.01781 -0.16270 -0.14484 -1.36145 D25 1.75923 0.00197 0.09461 -0.12651 -0.03165 1.72757 D26 0.04357 0.00000 -0.00476 -0.00611 -0.01084 0.03273 D27 -3.13956 -0.00010 0.00540 0.02375 0.02927 -3.11029 D28 2.00174 0.00102 -0.01564 0.01210 -0.00350 1.99824 D29 -1.18139 0.00092 -0.00549 0.04195 0.03661 -1.14478 D30 -2.05606 0.00025 -0.04025 0.02700 -0.01328 -2.06934 D31 1.04400 0.00014 -0.03009 0.05686 0.02683 1.07083 D32 2.00770 -0.00323 -0.01655 -0.09745 -0.11460 1.89310 D33 -1.38393 0.00361 0.11993 -0.07638 0.04326 -1.34068 D34 -2.54029 -0.00319 -0.01140 -0.09776 -0.10880 -2.64909 D35 0.35126 0.00364 0.12507 -0.07668 0.04906 0.40031 D36 -0.25941 -0.00332 -0.02863 -0.08680 -0.11565 -0.37506 D37 2.63213 0.00351 0.10784 -0.06572 0.04221 2.67434 D38 3.12775 -0.00221 -0.02037 0.04410 0.02440 -3.13104 D39 -0.24909 0.00446 0.10831 0.06495 0.17260 -0.07649 D40 -3.13582 -0.00107 -0.00938 0.02774 0.01869 -3.11714 D41 -0.14917 0.00272 0.06236 0.06180 0.12384 -0.02533 D42 3.00262 -0.00022 -0.00321 0.00062 -0.00260 3.00002 D43 -1.20284 -0.00063 -0.00616 -0.00044 -0.00658 -1.20943 D44 0.90970 0.00054 0.00123 0.00081 0.00204 0.91174 D45 -1.21964 -0.00063 -0.00422 -0.00165 -0.00589 -1.22552 D46 0.89338 0.00063 0.00223 0.00156 0.00380 0.89718 D47 2.98359 -0.00012 -0.00091 -0.00062 -0.00153 2.98206 Item Value Threshold Converged? Maximum Force 0.007648 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 0.195968 0.001800 NO RMS Displacement 0.056418 0.001200 NO Predicted change in Energy=-2.751657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228304 -0.373911 0.103428 2 6 0 1.752163 -0.470306 0.113479 3 6 0 1.740628 1.099233 0.102686 4 6 0 0.217166 0.969785 0.050233 5 1 0 2.151304 -0.881004 -0.849557 6 1 0 2.206869 1.519296 -0.815750 7 1 0 -0.509335 1.745057 -0.006460 8 1 0 -0.481301 -1.168010 0.112833 9 6 0 2.287020 1.848550 1.290442 10 6 0 2.370854 -1.254419 1.228679 11 8 0 3.317645 2.477988 1.337844 12 8 0 2.054596 -2.360242 1.600305 13 8 0 1.392102 1.834284 2.335595 14 8 0 3.434063 -0.571501 1.771105 15 6 0 1.795879 2.538094 3.543153 16 1 0 0.885966 2.514754 4.151657 17 1 0 2.616020 1.989678 4.013113 18 1 0 2.103067 3.559495 3.299547 19 6 0 4.161532 -1.224218 2.851555 20 1 0 3.527720 -1.246771 3.741632 21 1 0 4.448604 -2.237289 2.554331 22 1 0 5.031847 -0.571635 2.981992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526938 0.000000 3 C 2.111227 1.569618 0.000000 4 C 1.344795 2.105725 1.529852 0.000000 5 H 2.205279 1.120458 2.235344 2.824170 0.000000 6 H 2.888571 2.242485 1.112366 2.238484 2.401181 7 H 2.246377 3.168058 2.343361 1.063985 3.832233 8 H 1.064998 2.339905 3.174502 2.249876 2.817654 9 C 3.253713 2.654883 1.506912 2.568004 3.471092 10 C 2.575268 1.497092 2.684162 3.312732 2.122901 11 O 4.381910 3.555592 2.431782 3.680433 4.174674 12 O 3.085692 2.423629 3.782777 4.107061 2.863446 13 O 3.348600 3.221580 2.376480 2.711220 4.253748 14 O 3.618989 2.363631 2.905632 3.960479 2.934133 15 C 4.771664 4.562351 3.729637 4.141548 5.577856 16 H 5.016478 5.095857 4.373593 4.433497 6.176115 17 H 5.154937 4.690940 4.104954 4.743322 5.665893 18 H 5.403850 5.149122 4.050207 4.563032 6.077452 19 C 4.872937 3.724313 4.337682 5.312164 4.225760 20 H 4.988442 4.113271 4.683947 5.431327 4.807008 21 H 5.223987 4.043610 4.947330 5.870341 4.324761 22 H 5.603503 4.358321 4.681274 5.844000 4.803541 6 7 8 9 10 6 H 0.000000 7 H 2.843182 0.000000 8 H 3.912817 2.915643 0.000000 9 C 2.133279 3.084197 4.260281 0.000000 10 C 3.449649 4.337962 3.063881 3.104716 0.000000 11 O 2.605932 4.121907 5.406102 1.208564 3.852167 12 O 4.572890 5.099894 3.172501 4.226578 1.208705 13 O 3.270174 3.018054 4.179005 1.376018 3.423931 14 O 3.545315 4.906788 4.293689 2.720917 1.375142 15 C 4.495209 4.306121 5.539662 2.406533 4.480016 16 H 5.235537 4.453003 5.634205 3.254740 4.995533 17 H 4.868941 5.097515 5.897167 2.746106 4.282213 18 H 4.594438 4.587648 6.259665 2.645312 5.247282 19 C 4.979629 6.229113 5.390701 3.923362 2.416851 20 H 5.492314 6.268736 5.408016 4.138681 2.766465 21 H 5.522206 6.855501 5.604305 4.792070 2.653381 22 H 5.174489 6.708398 6.243600 4.031465 3.259016 11 12 13 14 15 11 O 0.000000 12 O 5.007259 0.000000 13 O 2.262206 4.309710 0.000000 14 O 3.082313 2.265324 3.205629 0.000000 15 C 2.680070 5.275916 1.454848 3.936164 0.000000 16 H 3.719133 5.625004 2.004318 4.656693 1.094880 17 H 2.808521 5.005861 2.082352 3.500776 1.092820 18 H 2.548163 6.158981 2.100244 4.601392 1.094060 19 C 4.087761 2.700992 4.158172 1.456922 4.497735 20 H 4.438035 2.827577 4.003836 2.085123 4.166999 21 H 4.999274 2.580031 5.095857 2.101805 5.551487 22 H 3.865477 3.737940 4.410671 2.004784 4.522921 16 17 18 19 20 16 H 0.000000 17 H 1.813280 0.000000 18 H 1.816290 1.799061 0.000000 19 C 5.138045 3.750593 5.227034 0.000000 20 H 4.614765 3.373352 5.032422 1.092915 0.000000 21 H 6.150264 4.832562 6.297586 1.094105 1.799676 22 H 5.299268 3.668754 5.073936 1.095593 1.815285 21 22 21 H 0.000000 22 H 1.815893 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.509803 -2.332928 -0.546227 2 6 0 -0.915343 -1.272886 0.475237 3 6 0 0.611099 -1.191878 0.831764 4 6 0 0.792177 -2.295950 -0.211635 5 1 0 -1.507760 -1.710946 1.319376 6 1 0 0.817410 -1.500145 1.880461 7 1 0 1.688289 -2.793557 -0.497004 8 1 0 -1.134681 -2.868178 -1.222435 9 6 0 1.364340 0.085040 0.561773 10 6 0 -1.675569 -0.092255 -0.043852 11 8 0 1.769818 0.873890 1.382705 12 8 0 -2.642324 -0.113873 -0.769031 13 8 0 1.655095 0.211275 -0.777239 14 8 0 -1.167600 1.077242 0.471181 15 6 0 2.395695 1.400487 -1.169500 16 1 0 2.630246 1.202862 -2.220543 17 1 0 1.748574 2.273267 -1.052266 18 1 0 3.297064 1.502331 -0.557841 19 6 0 -1.826491 2.316653 0.080864 20 1 0 -1.615348 2.512674 -0.973393 21 1 0 -2.904340 2.240682 0.252720 22 1 0 -1.355993 3.055044 0.739449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503824 0.8988521 0.6357329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8752572995 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005794 -0.000773 0.004736 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204362747676 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9949 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 -0.001411364 0.003464794 -0.000779354 2 6 0.002126720 -0.002453889 -0.004928234 3 6 -0.002161744 0.003390139 0.001116355 4 6 -0.000227737 -0.003841132 -0.000511096 5 1 0.000869519 0.000313882 0.001387715 6 1 -0.000129288 0.000499846 -0.000027469 7 1 -0.000126335 -0.000281203 0.000612598 8 1 -0.000105374 0.000236579 0.000577438 9 6 0.002903873 0.002752624 -0.000594996 10 6 -0.000776377 -0.002449793 0.004416077 11 8 -0.000949370 -0.000896438 0.000578517 12 8 0.001433440 0.001621543 0.000493986 13 8 -0.000117050 -0.000622348 0.000292045 14 8 0.000363907 -0.001685854 -0.000067520 15 6 -0.000006511 -0.000560289 -0.000490981 16 1 -0.000168266 -0.000128927 -0.000430208 17 1 0.000539988 -0.000298222 0.000411131 18 1 -0.000023932 0.000401305 -0.000275976 19 6 -0.001397044 0.000204069 -0.001142126 20 1 -0.000405087 0.000106269 0.000335261 21 1 -0.000000507 -0.000149657 -0.000418742 22 1 -0.000231462 0.000376704 -0.000554420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928234 RMS 0.001480149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003094343 RMS 0.000888975 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.64D-03 DEPred=-2.75D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 1.2000D+00 1.3103D+00 Trust test= 9.61D-01 RLast= 4.37D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00231 0.00241 0.00242 0.00318 Eigenvalues --- 0.00496 0.01294 0.01295 0.01296 0.01440 Eigenvalues --- 0.03142 0.03520 0.03749 0.04320 0.06264 Eigenvalues --- 0.06945 0.07423 0.08495 0.10389 0.10424 Eigenvalues --- 0.11011 0.11021 0.13048 0.13530 0.15991 Eigenvalues --- 0.15997 0.15999 0.16000 0.16001 0.16078 Eigenvalues --- 0.16153 0.20172 0.20953 0.24502 0.24945 Eigenvalues --- 0.24997 0.25170 0.25441 0.25731 0.27221 Eigenvalues --- 0.28378 0.28728 0.32345 0.32543 0.35058 Eigenvalues --- 0.36838 0.37007 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.38561 0.39507 0.40984 Eigenvalues --- 0.41497 0.42791 0.62450 0.80565 0.83551 RFO step: Lambda=-1.20121694D-03 EMin= 2.21402014D-03 Quartic linear search produced a step of 0.03895. Iteration 1 RMS(Cart)= 0.07283271 RMS(Int)= 0.00271401 Iteration 2 RMS(Cart)= 0.00673450 RMS(Int)= 0.00046102 Iteration 3 RMS(Cart)= 0.00002724 RMS(Int)= 0.00046089 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88550 0.00121 -0.00036 0.00594 0.00602 2.89152 R2 2.54129 -0.00268 0.00066 -0.00008 0.00103 2.54232 R3 2.01255 -0.00010 -0.00014 0.00004 -0.00010 2.01245 R4 2.96615 0.00309 0.00046 0.02454 0.02454 2.99069 R5 2.11736 -0.00100 -0.00045 -0.00453 -0.00498 2.11238 R6 2.82909 0.00290 -0.00067 0.00866 0.00799 2.83708 R7 2.89100 0.00084 -0.00046 0.00188 0.00107 2.89207 R8 2.10207 0.00016 -0.00022 -0.00028 -0.00050 2.10156 R9 2.84765 0.00071 -0.00020 0.00322 0.00302 2.85067 R10 2.01064 -0.00015 -0.00010 0.00007 -0.00004 2.01060 R11 2.28385 -0.00125 -0.00028 -0.00346 -0.00374 2.28012 R12 2.60030 -0.00051 0.00034 0.00007 0.00042 2.60072 R13 2.28412 -0.00171 -0.00010 -0.00322 -0.00332 2.28080 R14 2.59864 -0.00259 0.00060 -0.00490 -0.00429 2.59435 R15 2.74926 -0.00084 0.00008 -0.00117 -0.00109 2.74817 R16 2.75318 -0.00258 0.00017 -0.00489 -0.00472 2.74846 R17 2.06902 -0.00010 -0.00024 -0.00071 -0.00095 2.06807 R18 2.06513 0.00073 -0.00001 0.00227 0.00226 2.06739 R19 2.06747 0.00043 0.00004 0.00181 0.00185 2.06932 R20 2.06531 0.00051 0.00000 0.00171 0.00171 2.06702 R21 2.06756 0.00025 0.00004 0.00133 0.00137 2.06893 R22 2.07037 -0.00003 -0.00022 -0.00046 -0.00068 2.06969 A1 1.64246 0.00072 0.00006 0.00623 0.00447 1.64694 A2 2.23677 -0.00014 0.00035 -0.00173 -0.00345 2.23332 A3 2.40365 -0.00057 -0.00042 -0.00181 -0.00422 2.39944 A4 1.50023 -0.00089 -0.00007 -0.00552 -0.00602 1.49422 A5 1.95303 0.00056 0.00101 0.01487 0.01597 1.96900 A6 2.03800 -0.00012 -0.00085 -0.01595 -0.01656 2.02145 A7 1.94253 0.00047 0.00073 0.00669 0.00763 1.95016 A8 2.13163 0.00003 -0.00006 0.00520 0.00504 2.13667 A9 1.87660 -0.00007 -0.00050 -0.00350 -0.00411 1.87249 A10 1.49366 -0.00106 0.00013 -0.00103 -0.00190 1.49176 A11 1.96082 0.00079 0.00021 0.00466 0.00501 1.96583 A12 2.08190 -0.00030 0.00001 0.00089 0.00134 2.08324 A13 2.00538 0.00026 -0.00006 -0.00174 -0.00164 2.00375 A14 2.01548 0.00105 0.00008 0.00690 0.00746 2.02295 A15 1.88708 -0.00066 -0.00027 -0.00765 -0.00819 1.87889 A16 1.64581 0.00123 -0.00009 0.00423 0.00358 1.64938 A17 2.39767 -0.00090 -0.00030 -0.00267 -0.00274 2.39493 A18 2.23971 -0.00033 0.00043 -0.00158 -0.00091 2.23879 A19 2.21317 0.00130 -0.00018 0.00600 0.00493 2.21810 A20 1.93661 -0.00138 0.00118 -0.00141 -0.00112 1.93549 A21 2.12966 0.00015 -0.00006 0.00069 -0.00026 2.12939 A22 2.21439 0.00213 -0.00076 0.00254 0.00058 2.21497 A23 1.93183 -0.00102 0.00134 0.00183 0.00199 1.93382 A24 2.13574 -0.00113 -0.00015 -0.00863 -0.00994 2.12579 A25 2.03189 -0.00051 -0.00027 -0.00135 -0.00161 2.03027 A26 2.04439 -0.00163 0.00011 -0.00411 -0.00400 2.04039 A27 1.79296 -0.00077 0.00028 -0.00611 -0.00583 1.78713 A28 1.89912 0.00042 0.00026 0.00348 0.00374 1.90287 A29 1.92277 -0.00027 0.00042 0.00017 0.00058 1.92335 A30 1.95411 0.00023 -0.00036 0.00090 0.00054 1.95465 A31 1.95735 0.00015 -0.00045 -0.00089 -0.00135 1.95600 A32 1.93215 0.00017 -0.00007 0.00205 0.00197 1.93412 A33 1.90037 0.00003 0.00035 0.00147 0.00181 1.90218 A34 1.92237 -0.00035 0.00047 -0.00013 0.00033 1.92270 A35 1.79065 -0.00108 0.00021 -0.00844 -0.00823 1.78242 A36 1.93296 0.00042 -0.00010 0.00349 0.00337 1.93633 A37 1.95629 0.00043 -0.00038 0.00197 0.00158 1.95787 A38 1.95567 0.00041 -0.00046 0.00081 0.00034 1.95601 D1 0.03277 -0.00003 -0.00042 -0.06293 -0.06322 -0.03045 D2 -1.91064 -0.00023 -0.00126 -0.06914 -0.07034 -1.98098 D3 2.19984 -0.00053 -0.00076 -0.06416 -0.06482 2.13502 D4 -3.13162 0.00037 -0.00146 0.03826 0.03702 -3.09459 D5 1.20816 0.00017 -0.00230 0.03205 0.02991 1.23806 D6 -0.96454 -0.00013 -0.00180 0.03704 0.03542 -0.92912 D7 -0.03363 0.00001 0.00042 0.06434 0.06513 0.03150 D8 3.10962 0.00052 -0.00142 0.07821 0.07693 -3.09664 D9 3.13460 -0.00048 0.00164 -0.05396 -0.05190 3.08271 D10 -0.00534 0.00003 -0.00020 -0.04009 -0.04009 -0.04543 D11 -0.02881 0.00007 0.00036 0.05537 0.05559 0.02678 D12 -2.03836 0.00014 0.00035 0.05719 0.05763 -1.98073 D13 2.01024 0.00060 0.00053 0.06297 0.06342 2.07366 D14 1.92506 0.00036 0.00146 0.06975 0.07105 1.99612 D15 -0.08449 0.00044 0.00145 0.07157 0.07309 -0.01139 D16 -2.31907 0.00089 0.00163 0.07735 0.07889 -2.24018 D17 -2.11033 0.00081 0.00145 0.07703 0.07841 -2.03191 D18 2.16331 0.00088 0.00144 0.07886 0.08045 2.24376 D19 -0.07127 0.00134 0.00162 0.08463 0.08625 0.01497 D20 0.84954 0.00052 -0.00536 -0.05640 -0.06150 0.78804 D21 -2.34462 0.00016 -0.00095 -0.14797 -0.14873 -2.49335 D22 2.64585 -0.00076 -0.00615 -0.07256 -0.07886 2.56698 D23 -0.54832 -0.00111 -0.00174 -0.16412 -0.16609 -0.71441 D24 -1.36145 -0.00009 -0.00564 -0.06132 -0.06696 -1.42840 D25 1.72757 -0.00044 -0.00123 -0.15288 -0.15419 1.57339 D26 0.03273 -0.00003 -0.00042 -0.06283 -0.06319 -0.03046 D27 -3.11029 -0.00047 0.00114 -0.07480 -0.07340 3.09949 D28 1.99824 0.00038 -0.00014 -0.05834 -0.05871 1.93953 D29 -1.14478 -0.00006 0.00143 -0.07032 -0.06893 -1.21370 D30 -2.06934 0.00065 -0.00052 -0.06462 -0.06516 -2.13450 D31 1.07083 0.00021 0.00104 -0.07660 -0.07538 0.99545 D32 1.89310 0.00019 -0.00446 0.00799 0.00384 1.89695 D33 -1.34068 0.00101 0.00168 0.07261 0.07467 -1.26601 D34 -2.64909 -0.00066 -0.00424 0.01168 0.00706 -2.64203 D35 0.40031 0.00015 0.00191 0.07630 0.07789 0.47820 D36 -0.37506 -0.00003 -0.00450 0.00811 0.00359 -0.37147 D37 2.67434 0.00079 0.00164 0.07273 0.07442 2.74876 D38 -3.13104 -0.00053 0.00095 -0.02831 -0.02728 3.12486 D39 -0.07649 0.00032 0.00672 0.03303 0.03967 -0.03682 D40 -3.11714 0.00000 0.00073 0.04143 0.04188 -3.07526 D41 -0.02533 -0.00022 0.00482 -0.04491 -0.03981 -0.06514 D42 3.00002 -0.00016 -0.00010 -0.00191 -0.00201 2.99801 D43 -1.20943 -0.00010 -0.00026 -0.00246 -0.00272 -1.21215 D44 0.91174 0.00021 0.00008 0.00241 0.00249 0.91422 D45 -1.22552 -0.00012 -0.00023 -0.00142 -0.00166 -1.22718 D46 0.89718 0.00021 0.00015 0.00375 0.00389 0.90108 D47 2.98206 -0.00007 -0.00006 0.00001 -0.00005 2.98202 Item Value Threshold Converged? Maximum Force 0.003094 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.204288 0.001800 NO RMS Displacement 0.074384 0.001200 NO Predicted change in Energy=-7.301374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253098 -0.391974 0.024308 2 6 0 1.779218 -0.448299 0.119517 3 6 0 1.718445 1.132721 0.083128 4 6 0 0.199492 0.952259 0.034180 5 1 0 2.255861 -0.865557 -0.801479 6 1 0 2.167920 1.557126 -0.841327 7 1 0 -0.553575 1.703831 0.026865 8 1 0 -0.434554 -1.205021 0.038249 9 6 0 2.251156 1.920530 1.254102 10 6 0 2.333789 -1.205756 1.291126 11 8 0 3.257068 2.586092 1.286060 12 8 0 1.971093 -2.283911 1.694560 13 8 0 1.409989 1.817453 2.338467 14 8 0 3.462267 -0.593559 1.777462 15 6 0 1.823489 2.517377 3.544296 16 1 0 0.944745 2.414817 4.188465 17 1 0 2.700383 2.016158 3.964661 18 1 0 2.046220 3.564912 3.315892 19 6 0 4.158998 -1.264681 2.863515 20 1 0 3.550842 -1.199756 3.770365 21 1 0 4.355355 -2.308493 2.597895 22 1 0 5.081413 -0.679362 2.941534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530124 0.000000 3 C 2.115513 1.582606 0.000000 4 C 1.345337 2.112908 1.530418 0.000000 5 H 2.217491 1.117822 2.250435 2.869048 0.000000 6 H 2.866157 2.257441 1.112099 2.237651 2.424606 7 H 2.245690 3.175243 2.343376 1.063966 3.896260 8 H 1.064944 2.340944 3.178436 2.248530 2.838788 9 C 3.294284 2.668588 1.508510 2.575866 3.462328 10 C 2.568335 1.501318 2.703032 3.285143 2.121509 11 O 4.414151 3.571049 2.434480 3.685835 4.156213 12 O 3.052979 2.426324 3.786017 4.045767 2.884967 13 O 3.402248 3.192757 2.377090 2.742918 4.215839 14 O 3.662370 2.366968 2.981899 4.009275 2.860128 15 C 4.829158 4.530597 3.729342 4.172275 5.524215 16 H 5.069187 5.044811 4.369917 4.466829 6.113871 17 H 5.226346 4.659102 4.100118 4.778600 5.587304 18 H 5.450391 5.137506 4.058787 4.583230 6.051921 19 C 4.907013 3.722816 4.408445 5.347677 4.148904 20 H 5.055747 4.126988 4.732214 5.460934 4.763446 21 H 5.208158 4.029784 5.011916 5.871655 4.248021 22 H 5.648489 4.349904 4.771130 5.911687 4.693458 6 7 8 9 10 6 H 0.000000 7 H 2.860387 0.000000 8 H 3.895636 2.911308 0.000000 9 C 2.128335 3.069135 4.296557 0.000000 10 C 3.494050 4.289629 3.038655 3.127597 0.000000 11 O 2.602074 4.109131 5.436693 1.206586 3.902638 12 O 4.606846 5.005721 3.113601 4.236717 1.206949 13 O 3.279225 3.035127 4.222402 1.376239 3.330183 14 O 3.627511 4.946673 4.310912 2.839250 1.372870 15 C 4.502711 4.322570 5.589934 2.405019 4.381656 16 H 5.246961 4.479886 5.677145 3.249849 4.840720 17 H 4.857134 5.117815 5.968294 2.749197 4.202727 18 H 4.618277 4.586966 6.296780 2.645178 5.190534 19 C 5.064863 6.250359 5.393181 4.046683 2.409828 20 H 5.548025 6.268242 5.460046 4.213900 2.761862 21 H 5.617485 6.841530 5.541901 4.911015 2.647717 22 H 5.272604 6.777020 6.255499 4.197287 3.248134 11 12 13 14 15 11 O 0.000000 12 O 5.053467 0.000000 13 O 2.260545 4.189349 0.000000 14 O 3.223936 2.255607 3.215517 0.000000 15 C 2.675724 5.147396 1.454270 3.935126 0.000000 16 H 3.714852 5.417656 1.998947 4.604473 1.094378 17 H 2.794571 4.916891 2.085452 3.489259 1.094017 18 H 2.558214 6.069851 2.100896 4.654549 1.095037 19 C 4.257969 2.681830 4.163205 1.454424 4.496892 20 H 4.537700 2.824883 3.967006 2.084942 4.105112 21 H 5.184989 2.549769 5.076014 2.100409 5.531279 22 H 4.090479 3.715321 4.480751 1.996011 4.603970 16 17 18 19 20 16 H 0.000000 17 H 1.814189 0.000000 18 H 1.815861 1.802073 0.000000 19 C 5.062176 3.755528 5.290883 0.000000 20 H 4.475677 3.332137 5.017220 1.093822 0.000000 21 H 6.039191 4.828000 6.351732 1.094830 1.803115 22 H 5.314207 3.739241 5.231290 1.095233 1.816705 21 22 21 H 0.000000 22 H 1.816402 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.464688 -2.383547 -0.498379 2 6 0 -0.846541 -1.289875 0.501295 3 6 0 0.703705 -1.196145 0.805588 4 6 0 0.856483 -2.275330 -0.268747 5 1 0 -1.417378 -1.683979 1.377854 6 1 0 0.958061 -1.525221 1.836983 7 1 0 1.752223 -2.712153 -0.641387 8 1 0 -1.105232 -2.920354 -1.158414 9 6 0 1.431329 0.099598 0.546328 10 6 0 -1.628201 -0.136606 -0.058110 11 8 0 1.861789 0.869667 1.369463 12 8 0 -2.572252 -0.196502 -0.807715 13 8 0 1.585871 0.314030 -0.804290 14 8 0 -1.246624 1.042834 0.531883 15 6 0 2.256249 1.545837 -1.189189 16 1 0 2.390590 1.413221 -2.267163 17 1 0 1.604351 2.393669 -0.958793 18 1 0 3.212545 1.636091 -0.663395 19 6 0 -1.980887 2.238310 0.148418 20 1 0 -1.725311 2.497376 -0.883092 21 1 0 -3.057521 2.070151 0.254414 22 1 0 -1.607297 2.977513 0.865039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1355877 0.8962029 0.6335362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1686349663 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 -0.008028 -0.010068 -0.020502 Ang= -2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204327651390 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9949 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 0.000482529 0.005073574 0.007667128 2 6 -0.000881779 0.003527308 -0.005995808 3 6 -0.002970808 -0.000248629 0.004939530 4 6 0.001716165 -0.005035967 -0.003309192 5 1 0.000722695 0.000946458 0.001011568 6 1 -0.000423705 -0.000889607 -0.000498858 7 1 -0.000064300 -0.000197763 -0.000874144 8 1 -0.000061294 0.000019076 -0.002021842 9 6 0.002454154 -0.005376103 0.001194205 10 6 0.002751179 -0.002432727 -0.003629079 11 8 0.000180918 0.002136408 -0.000648444 12 8 -0.002710939 -0.000516197 0.002928219 13 8 -0.000459437 0.000714657 -0.000782195 14 8 -0.000185770 0.002161194 0.000124515 15 6 -0.000212323 -0.000061490 -0.000105617 16 1 -0.000296756 0.000016353 0.000284808 17 1 0.000134034 -0.000028647 -0.000199841 18 1 0.000031793 -0.000184155 -0.000119147 19 6 -0.000406782 0.000315777 -0.000032230 20 1 -0.000003482 -0.000077724 -0.000028541 21 1 -0.000180986 -0.000022873 -0.000096229 22 1 0.000384892 0.000161079 0.000191196 ------------------------------------------------------------------- Cartesian Forces: Max 0.007667128 RMS 0.002153807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004664259 RMS 0.001085039 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 3.51D-05 DEPred=-7.30D-04 R=-4.81D-02 Trust test=-4.81D-02 RLast= 4.68D-01 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51384. Iteration 1 RMS(Cart)= 0.03907525 RMS(Int)= 0.00072317 Iteration 2 RMS(Cart)= 0.00174924 RMS(Int)= 0.00011171 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00011170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89152 -0.00115 -0.00309 0.00000 -0.00320 2.88831 R2 2.54232 -0.00466 -0.00053 0.00000 -0.00064 2.54168 R3 2.01245 0.00000 0.00005 0.00000 0.00005 2.01250 R4 2.99069 -0.00457 -0.01261 0.00000 -0.01250 2.97819 R5 2.11238 -0.00088 0.00256 0.00000 0.00256 2.11494 R6 2.83708 -0.00035 -0.00410 0.00000 -0.00410 2.83298 R7 2.89207 -0.00096 -0.00055 0.00000 -0.00046 2.89161 R8 2.10156 -0.00010 0.00026 0.00000 0.00026 2.10182 R9 2.85067 -0.00110 -0.00155 0.00000 -0.00155 2.84912 R10 2.01060 -0.00009 0.00002 0.00000 0.00002 2.01062 R11 2.28012 0.00131 0.00192 0.00000 0.00192 2.28204 R12 2.60072 -0.00027 -0.00021 0.00000 -0.00021 2.60050 R13 2.28080 0.00225 0.00171 0.00000 0.00171 2.28251 R14 2.59435 0.00087 0.00221 0.00000 0.00221 2.59655 R15 2.74817 -0.00034 0.00056 0.00000 0.00056 2.74873 R16 2.74846 -0.00025 0.00243 0.00000 0.00243 2.75089 R17 2.06807 0.00040 0.00049 0.00000 0.00049 2.06856 R18 2.06739 0.00004 -0.00116 0.00000 -0.00116 2.06623 R19 2.06932 -0.00014 -0.00095 0.00000 -0.00095 2.06837 R20 2.06702 -0.00003 -0.00088 0.00000 -0.00088 2.06614 R21 2.06893 0.00001 -0.00070 0.00000 -0.00070 2.06822 R22 2.06969 0.00042 0.00035 0.00000 0.00035 2.07004 A1 1.64694 -0.00015 -0.00230 0.00000 -0.00185 1.64509 A2 2.23332 0.00030 0.00177 0.00000 0.00228 2.23560 A3 2.39944 -0.00004 0.00217 0.00000 0.00267 2.40210 A4 1.49422 0.00022 0.00309 0.00000 0.00320 1.49741 A5 1.96900 0.00071 -0.00821 0.00000 -0.00823 1.96077 A6 2.02145 -0.00039 0.00851 0.00000 0.00845 2.02989 A7 1.95016 0.00057 -0.00392 0.00000 -0.00397 1.94619 A8 2.13667 -0.00183 -0.00259 0.00000 -0.00257 2.13410 A9 1.87249 0.00071 0.00211 0.00000 0.00214 1.87463 A10 1.49176 -0.00027 0.00098 0.00000 0.00123 1.49299 A11 1.96583 -0.00074 -0.00257 0.00000 -0.00261 1.96321 A12 2.08324 -0.00049 -0.00069 0.00000 -0.00079 2.08245 A13 2.00375 -0.00082 0.00084 0.00000 0.00080 2.00454 A14 2.02295 0.00132 -0.00383 0.00000 -0.00395 2.01899 A15 1.87889 0.00070 0.00421 0.00000 0.00427 1.88316 A16 1.64938 0.00028 -0.00184 0.00000 -0.00170 1.64769 A17 2.39493 -0.00037 0.00141 0.00000 0.00135 2.39627 A18 2.23879 0.00007 0.00047 0.00000 0.00041 2.23920 A19 2.21810 0.00047 -0.00253 0.00000 -0.00235 2.21575 A20 1.93549 -0.00128 0.00057 0.00000 0.00076 1.93625 A21 2.12939 0.00078 0.00014 0.00000 0.00032 2.12972 A22 2.21497 0.00176 -0.00030 0.00000 -0.00002 2.21495 A23 1.93382 -0.00285 -0.00102 0.00000 -0.00074 1.93307 A24 2.12579 0.00141 0.00511 0.00000 0.00538 2.13118 A25 2.03027 0.00021 0.00083 0.00000 0.00083 2.03110 A26 2.04039 -0.00027 0.00206 0.00000 0.00206 2.04245 A27 1.78713 0.00027 0.00300 0.00000 0.00300 1.79012 A28 1.90287 -0.00028 -0.00192 0.00000 -0.00192 1.90095 A29 1.92335 -0.00024 -0.00030 0.00000 -0.00030 1.92305 A30 1.95465 0.00015 -0.00028 0.00000 -0.00028 1.95437 A31 1.95600 0.00009 0.00069 0.00000 0.00069 1.95669 A32 1.93412 0.00001 -0.00101 0.00000 -0.00101 1.93311 A33 1.90218 0.00000 -0.00093 0.00000 -0.00093 1.90125 A34 1.92270 -0.00033 -0.00017 0.00000 -0.00017 1.92253 A35 1.78242 0.00036 0.00423 0.00000 0.00423 1.78665 A36 1.93633 -0.00005 -0.00173 0.00000 -0.00173 1.93460 A37 1.95787 -0.00004 -0.00081 0.00000 -0.00081 1.95706 A38 1.95601 0.00008 -0.00017 0.00000 -0.00017 1.95584 D1 -0.03045 0.00152 0.03249 0.00000 0.03246 0.00200 D2 -1.98098 0.00075 0.03614 0.00000 0.03613 -1.94485 D3 2.13502 -0.00054 0.03331 0.00000 0.03329 2.16831 D4 -3.09459 0.00020 -0.01902 0.00000 -0.01909 -3.11368 D5 1.23806 -0.00057 -0.01537 0.00000 -0.01541 1.22265 D6 -0.92912 -0.00186 -0.01820 0.00000 -0.01825 -0.94737 D7 0.03150 -0.00161 -0.03347 0.00000 -0.03356 -0.00206 D8 -3.09664 -0.00070 -0.03953 0.00000 -0.03956 -3.13620 D9 3.08271 -0.00004 0.02667 0.00000 0.02656 3.10927 D10 -0.04543 0.00087 0.02060 0.00000 0.02056 -0.02487 D11 0.02678 -0.00137 -0.02856 0.00000 -0.02854 -0.00176 D12 -1.98073 -0.00028 -0.02961 0.00000 -0.02964 -2.01037 D13 2.07366 -0.00009 -0.03259 0.00000 -0.03257 2.04109 D14 1.99612 -0.00047 -0.03651 0.00000 -0.03647 1.95964 D15 -0.01139 0.00062 -0.03756 0.00000 -0.03758 -0.04897 D16 -2.24018 0.00081 -0.04053 0.00000 -0.04051 -2.28069 D17 -2.03191 -0.00059 -0.04029 0.00000 -0.04028 -2.07219 D18 2.24376 0.00050 -0.04134 0.00000 -0.04138 2.20238 D19 0.01497 0.00069 -0.04432 0.00000 -0.04432 -0.02934 D20 0.78804 -0.00086 0.03160 0.00000 0.03153 0.81958 D21 -2.49335 0.00184 0.07642 0.00000 0.07638 -2.41697 D22 2.56698 -0.00200 0.04052 0.00000 0.04056 2.60754 D23 -0.71441 0.00069 0.08535 0.00000 0.08541 -0.62900 D24 -1.42840 -0.00211 0.03440 0.00000 0.03440 -1.39400 D25 1.57339 0.00058 0.07923 0.00000 0.07925 1.65264 D26 -0.03046 0.00152 0.03247 0.00000 0.03246 0.00200 D27 3.09949 0.00073 0.03772 0.00000 0.03766 3.13715 D28 1.93953 0.00048 0.03017 0.00000 0.03023 1.96976 D29 -1.21370 -0.00031 0.03542 0.00000 0.03543 -1.17827 D30 -2.13450 0.00195 0.03348 0.00000 0.03349 -2.10101 D31 0.99545 0.00116 0.03873 0.00000 0.03869 1.03414 D32 1.89695 0.00053 -0.00197 0.00000 -0.00205 1.89489 D33 -1.26601 -0.00094 -0.03837 0.00000 -0.03847 -1.30447 D34 -2.64203 0.00076 -0.00363 0.00000 -0.00353 -2.64556 D35 0.47820 -0.00072 -0.04002 0.00000 -0.03994 0.43826 D36 -0.37147 0.00134 -0.00184 0.00000 -0.00184 -0.37331 D37 2.74876 -0.00014 -0.03824 0.00000 -0.03825 2.71051 D38 3.12486 0.00067 0.01402 0.00000 0.01400 3.13886 D39 -0.03682 -0.00072 -0.02038 0.00000 -0.02036 -0.05718 D40 -3.07526 -0.00161 -0.02152 0.00000 -0.02146 -3.09672 D41 -0.06514 0.00099 0.02046 0.00000 0.02040 -0.04475 D42 2.99801 0.00002 0.00103 0.00000 0.00103 2.99904 D43 -1.21215 0.00021 0.00140 0.00000 0.00140 -1.21075 D44 0.91422 -0.00012 -0.00128 0.00000 -0.00128 0.91295 D45 -1.22718 0.00014 0.00085 0.00000 0.00085 -1.22633 D46 0.90108 -0.00013 -0.00200 0.00000 -0.00200 0.89907 D47 2.98202 0.00000 0.00002 0.00000 0.00002 2.98204 Item Value Threshold Converged? Maximum Force 0.004664 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.109582 0.001800 NO RMS Displacement 0.038624 0.001200 NO Predicted change in Energy=-2.936042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239091 -0.382196 0.064448 2 6 0 1.764646 -0.460316 0.116164 3 6 0 1.730347 1.115130 0.092915 4 6 0 0.208681 0.962270 0.041881 5 1 0 2.201646 -0.875195 -0.826950 6 1 0 2.188924 1.537009 -0.828385 7 1 0 -0.530131 1.727205 0.009068 8 1 0 -0.460629 -1.184957 0.075905 9 6 0 2.270663 1.882755 1.272719 10 6 0 2.351974 -1.231448 1.259773 11 8 0 3.289893 2.529164 1.313084 12 8 0 2.012859 -2.323674 1.648296 13 8 0 1.400334 1.825344 2.337123 14 8 0 3.448088 -0.581394 1.773526 15 6 0 1.808711 2.526655 3.544250 16 1 0 0.912741 2.465123 4.170092 17 1 0 2.656566 1.999902 3.990569 18 1 0 2.075781 3.561428 3.307765 19 6 0 4.161219 -1.242131 2.857019 20 1 0 3.539280 -1.220814 3.755999 21 1 0 4.404229 -2.271577 2.575906 22 1 0 5.057799 -0.621374 2.960675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528430 0.000000 3 C 2.113443 1.575991 0.000000 4 C 1.344999 2.109573 1.530176 0.000000 5 H 2.211167 1.119176 2.242692 2.846586 0.000000 6 H 2.877907 2.249776 1.112236 2.238091 2.412238 7 H 2.245961 3.172179 2.343379 1.063976 3.864455 8 H 1.064972 2.340636 3.176644 2.249382 2.828217 9 C 3.273715 2.661514 1.507689 2.571774 3.466938 10 C 2.571830 1.499147 2.693401 3.299904 2.122246 11 O 4.398011 3.563143 2.433205 3.683067 4.165775 12 O 3.069880 2.425106 3.784758 4.078364 2.874121 13 O 3.374430 3.207745 2.376927 2.726366 4.236315 14 O 3.641194 2.365478 2.941646 3.984376 2.898691 15 C 4.799391 4.547056 3.729646 4.156199 5.552870 16 H 5.041562 5.071318 4.371994 4.449313 6.147310 17 H 5.189702 4.675384 4.102732 4.760353 5.628643 18 H 5.426298 5.143690 4.054499 4.572492 6.065915 19 C 4.890913 3.723853 4.371051 5.329816 4.188818 20 H 5.022159 4.120204 4.706066 5.445495 4.786663 21 H 5.217812 4.037127 4.978421 5.872109 4.287270 22 H 5.627192 4.354542 4.723498 5.877179 4.750594 6 7 8 9 10 6 H 0.000000 7 H 2.851449 0.000000 8 H 3.904738 2.913758 0.000000 9 C 2.130930 3.076598 4.278221 0.000000 10 C 3.471505 4.315602 3.051957 3.115291 0.000000 11 O 2.604303 4.115358 5.421413 1.207602 3.876176 12 O 4.590187 5.056034 3.144397 4.231024 1.207852 13 O 3.274974 3.025916 4.199787 1.376126 3.377911 14 O 3.583723 4.926374 4.303984 2.776539 1.374037 15 C 4.499322 4.313562 5.563757 2.405797 4.431400 16 H 5.241642 4.465481 5.654343 3.252364 4.919958 17 H 4.863669 5.107030 5.931680 2.747609 4.241656 18 H 4.606388 4.586562 6.277457 2.645248 5.219408 19 C 5.019539 6.239915 5.394381 3.981095 2.413436 20 H 5.517756 6.268206 5.435407 4.172315 2.764228 21 H 5.567953 6.850315 5.576521 4.848595 2.650627 22 H 5.219774 6.741866 6.252406 4.109499 3.253729 11 12 13 14 15 11 O 0.000000 12 O 5.029236 0.000000 13 O 2.261514 4.250179 0.000000 14 O 3.148429 2.260775 3.209879 0.000000 15 C 2.678060 5.211718 1.454567 3.934843 0.000000 16 H 3.717182 5.522888 2.001709 4.631715 1.094636 17 H 2.801811 4.959225 2.083860 3.493548 1.093402 18 H 2.553114 6.114918 2.100562 4.626023 1.094535 19 C 4.167206 2.691876 4.159589 1.455708 4.495589 20 H 4.482450 2.826424 3.983388 2.085036 4.133186 21 H 5.087590 2.565507 5.085780 2.101127 5.540526 22 H 3.970634 3.727174 4.444355 2.000523 4.561492 16 17 18 19 20 16 H 0.000000 17 H 1.813722 0.000000 18 H 1.816082 1.800527 0.000000 19 C 5.101029 3.749626 5.256082 0.000000 20 H 4.544922 3.347718 5.021213 1.093356 0.000000 21 H 6.096576 4.827124 6.323071 1.094457 1.801349 22 H 5.307604 3.701039 5.148663 1.095418 1.815976 21 22 21 H 0.000000 22 H 1.816142 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.490119 -2.358167 -0.522797 2 6 0 -0.883532 -1.281319 0.488005 3 6 0 0.654660 -1.195067 0.820082 4 6 0 0.822545 -2.287315 -0.238335 5 1 0 -1.466277 -1.697611 1.348043 6 1 0 0.883623 -1.513550 1.860857 7 1 0 1.719909 -2.756021 -0.565592 8 1 0 -1.122483 -2.894004 -1.191496 9 6 0 1.396057 0.090760 0.555306 10 6 0 -1.652775 -0.113099 -0.051410 11 8 0 1.813568 0.870546 1.377450 12 8 0 -2.608289 -0.152146 -0.789226 13 8 0 1.621873 0.259850 -0.791593 14 8 0 -1.204413 1.062256 0.501302 15 6 0 2.329113 1.469683 -1.181310 16 1 0 2.515998 1.303493 -2.246994 17 1 0 1.678532 2.331512 -1.009491 18 1 0 3.257917 1.564755 -0.610091 19 6 0 -1.898324 2.282074 0.114498 20 1 0 -1.663564 2.508039 -0.929176 21 1 0 -2.977262 2.162499 0.253896 22 1 0 -1.474054 3.021531 0.802349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1423176 0.8981452 0.6349720 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5366056561 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.003847 -0.004861 -0.009524 Ang= -1.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.004185 0.005205 0.010977 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204655558708 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9949 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 -0.000414656 0.004275177 0.003286184 2 6 0.000642980 0.000481974 -0.005348064 3 6 -0.002566556 0.001547673 0.002983827 4 6 0.000744770 -0.004470006 -0.001863656 5 1 0.000794588 0.000630111 0.001215225 6 1 -0.000288204 -0.000176367 -0.000256198 7 1 -0.000089997 -0.000257870 -0.000113445 8 1 -0.000074151 0.000140215 -0.000686491 9 6 0.002577589 -0.001196699 0.000306137 10 6 0.000996651 -0.002309637 0.000481397 11 8 -0.000397070 0.000556070 -0.000028552 12 8 -0.000529277 0.000562449 0.001638229 13 8 -0.000236620 0.000024655 -0.000265389 14 8 -0.000003604 0.000127012 0.000033067 15 6 -0.000099416 -0.000310675 -0.000313568 16 1 -0.000235755 -0.000051989 -0.000086312 17 1 0.000353009 -0.000163185 0.000107114 18 1 -0.000008208 0.000116348 -0.000194559 19 6 -0.000933816 0.000262959 -0.000604001 20 1 -0.000202460 0.000028937 0.000159604 21 1 -0.000093855 -0.000094353 -0.000260341 22 1 0.000064056 0.000277204 -0.000190209 ------------------------------------------------------------------- Cartesian Forces: Max 0.005348064 RMS 0.001372573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003674369 RMS 0.000693402 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00231 0.00240 0.00290 0.00350 Eigenvalues --- 0.01288 0.01295 0.01295 0.01416 0.01809 Eigenvalues --- 0.03043 0.03548 0.03665 0.04020 0.06289 Eigenvalues --- 0.07038 0.07457 0.08824 0.10381 0.10460 Eigenvalues --- 0.11018 0.11038 0.12977 0.13134 0.15859 Eigenvalues --- 0.15989 0.15998 0.16000 0.16005 0.16030 Eigenvalues --- 0.16184 0.19586 0.20299 0.24503 0.24926 Eigenvalues --- 0.24970 0.25068 0.25189 0.25769 0.27535 Eigenvalues --- 0.28178 0.28514 0.32199 0.32482 0.35079 Eigenvalues --- 0.36825 0.37086 0.37225 0.37228 0.37230 Eigenvalues --- 0.37230 0.37232 0.38559 0.39704 0.40872 Eigenvalues --- 0.41006 0.42494 0.64398 0.80630 0.82924 RFO step: Lambda=-1.09469819D-03 EMin= 1.49584630D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.08130912 RMS(Int)= 0.00652100 Iteration 2 RMS(Cart)= 0.00787534 RMS(Int)= 0.00016501 Iteration 3 RMS(Cart)= 0.00007732 RMS(Int)= 0.00015350 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88831 0.00003 0.00000 0.00882 0.00893 2.89725 R2 2.54168 -0.00367 0.00000 -0.00997 -0.01000 2.53168 R3 2.01250 -0.00006 0.00000 0.00014 0.00014 2.01265 R4 2.97819 -0.00070 0.00000 0.02223 0.02227 3.00046 R5 2.11494 -0.00095 0.00000 -0.00637 -0.00637 2.10856 R6 2.83298 0.00127 0.00000 0.01430 0.01430 2.84728 R7 2.89161 -0.00007 0.00000 0.00064 0.00052 2.89214 R8 2.10182 0.00003 0.00000 -0.00048 -0.00048 2.10134 R9 2.84912 -0.00019 0.00000 0.00414 0.00414 2.85326 R10 2.01062 -0.00012 0.00000 0.00016 0.00016 2.01078 R11 2.28204 -0.00004 0.00000 -0.00276 -0.00276 2.27928 R12 2.60050 -0.00042 0.00000 0.00013 0.00013 2.60063 R13 2.28251 0.00017 0.00000 -0.00327 -0.00327 2.27924 R14 2.59655 -0.00097 0.00000 -0.00570 -0.00570 2.59085 R15 2.74873 -0.00060 0.00000 -0.00295 -0.00295 2.74578 R16 2.75089 -0.00145 0.00000 -0.00878 -0.00878 2.74211 R17 2.06856 0.00015 0.00000 -0.00031 -0.00031 2.06826 R18 2.06623 0.00040 0.00000 0.00225 0.00225 2.06848 R19 2.06837 0.00015 0.00000 0.00163 0.00163 2.07000 R20 2.06614 0.00025 0.00000 0.00137 0.00137 2.06751 R21 2.06822 0.00013 0.00000 0.00102 0.00102 2.06924 R22 2.07004 0.00019 0.00000 0.00015 0.00015 2.07019 A1 1.64509 0.00027 0.00000 0.00616 0.00628 1.65137 A2 2.23560 0.00005 0.00000 -0.00413 -0.00432 2.23128 A3 2.40210 -0.00030 0.00000 -0.00139 -0.00158 2.40053 A4 1.49741 -0.00034 0.00000 -0.00884 -0.00901 1.48841 A5 1.96077 0.00063 0.00000 0.02720 0.02722 1.98799 A6 2.02989 -0.00025 0.00000 -0.02439 -0.02460 2.00529 A7 1.94619 0.00053 0.00000 0.00982 0.00987 1.95606 A8 2.13410 -0.00088 0.00000 -0.00915 -0.00959 2.12451 A9 1.87463 0.00030 0.00000 0.00609 0.00632 1.88095 A10 1.49299 -0.00069 0.00000 -0.00211 -0.00197 1.49102 A11 1.96321 0.00004 0.00000 0.00498 0.00492 1.96813 A12 2.08245 -0.00036 0.00000 -0.01160 -0.01163 2.07082 A13 2.00454 -0.00027 0.00000 -0.00911 -0.00910 1.99544 A14 2.01899 0.00119 0.00000 0.02364 0.02364 2.04263 A15 1.88316 -0.00001 0.00000 -0.00515 -0.00517 1.87800 A16 1.64769 0.00077 0.00000 0.00475 0.00461 1.65229 A17 2.39627 -0.00063 0.00000 -0.00174 -0.00190 2.39438 A18 2.23920 -0.00013 0.00000 -0.00322 -0.00338 2.23582 A19 2.21575 0.00088 0.00000 0.01090 0.01088 2.22663 A20 1.93625 -0.00135 0.00000 -0.01255 -0.01256 1.92369 A21 2.12972 0.00046 0.00000 0.00116 0.00115 2.13086 A22 2.21495 0.00192 0.00000 0.01910 0.01844 2.23339 A23 1.93307 -0.00192 0.00000 -0.00944 -0.01011 1.92296 A24 2.13118 0.00010 0.00000 -0.00401 -0.00468 2.12649 A25 2.03110 -0.00017 0.00000 -0.00178 -0.00178 2.02932 A26 2.04245 -0.00100 0.00000 -0.00767 -0.00767 2.03478 A27 1.79012 -0.00027 0.00000 -0.00609 -0.00610 1.78403 A28 1.90095 0.00008 0.00000 0.00282 0.00282 1.90377 A29 1.92305 -0.00026 0.00000 -0.00261 -0.00262 1.92044 A30 1.95437 0.00019 0.00000 0.00283 0.00283 1.95720 A31 1.95669 0.00012 0.00000 0.00025 0.00024 1.95693 A32 1.93311 0.00009 0.00000 0.00220 0.00220 1.93531 A33 1.90125 0.00002 0.00000 0.00052 0.00051 1.90176 A34 1.92253 -0.00034 0.00000 -0.00344 -0.00345 1.91908 A35 1.78665 -0.00038 0.00000 -0.00890 -0.00892 1.77773 A36 1.93460 0.00019 0.00000 0.00438 0.00438 1.93897 A37 1.95706 0.00020 0.00000 0.00371 0.00370 1.96076 A38 1.95584 0.00025 0.00000 0.00252 0.00250 1.95833 D1 0.00200 0.00073 0.00000 0.00826 0.00823 0.01023 D2 -1.94485 0.00025 0.00000 -0.00099 -0.00103 -1.94588 D3 2.16831 -0.00052 0.00000 -0.01303 -0.01284 2.15547 D4 -3.11368 0.00030 0.00000 -0.01298 -0.01303 -3.12671 D5 1.22265 -0.00018 0.00000 -0.02224 -0.02229 1.20036 D6 -0.94737 -0.00096 0.00000 -0.03428 -0.03410 -0.98147 D7 -0.00206 -0.00076 0.00000 -0.00853 -0.00855 -0.01062 D8 -3.13620 -0.00007 0.00000 0.02407 0.02405 -3.11216 D9 3.10927 -0.00024 0.00000 0.01623 0.01627 3.12553 D10 -0.02487 0.00045 0.00000 0.04883 0.04886 0.02400 D11 -0.00176 -0.00064 0.00000 -0.00726 -0.00720 -0.00896 D12 -2.01037 -0.00006 0.00000 0.00300 0.00302 -2.00735 D13 2.04109 0.00026 0.00000 0.01671 0.01675 2.05783 D14 1.95964 -0.00005 0.00000 0.01937 0.01944 1.97909 D15 -0.04897 0.00053 0.00000 0.02963 0.02966 -0.01930 D16 -2.28069 0.00085 0.00000 0.04334 0.04339 -2.23731 D17 -2.07219 0.00012 0.00000 0.03067 0.03066 -2.04153 D18 2.20238 0.00070 0.00000 0.04093 0.04089 2.24327 D19 -0.02934 0.00102 0.00000 0.05464 0.05461 0.02527 D20 0.81958 -0.00015 0.00000 -0.19752 -0.19781 0.62176 D21 -2.41697 0.00096 0.00000 -0.13071 -0.13074 -2.54771 D22 2.60754 -0.00136 0.00000 -0.23377 -0.23376 2.37379 D23 -0.62900 -0.00026 0.00000 -0.16696 -0.16669 -0.79569 D24 -1.39400 -0.00107 0.00000 -0.22087 -0.22099 -1.61500 D25 1.65264 0.00003 0.00000 -0.15406 -0.15392 1.49871 D26 0.00200 0.00073 0.00000 0.00826 0.00825 0.01025 D27 3.13715 0.00013 0.00000 -0.01990 -0.01990 3.11725 D28 1.96976 0.00042 0.00000 0.01179 0.01179 1.98155 D29 -1.17827 -0.00018 0.00000 -0.01638 -0.01635 -1.19463 D30 -2.10101 0.00127 0.00000 0.01785 0.01781 -2.08320 D31 1.03414 0.00067 0.00000 -0.01032 -0.01034 1.02380 D32 1.89489 0.00037 0.00000 0.04453 0.04460 1.93949 D33 -1.30447 0.00006 0.00000 0.03485 0.03491 -1.26957 D34 -2.64556 0.00004 0.00000 0.05047 0.05043 -2.59513 D35 0.43826 -0.00027 0.00000 0.04079 0.04074 0.47900 D36 -0.37331 0.00064 0.00000 0.05281 0.05280 -0.32051 D37 2.71051 0.00033 0.00000 0.04313 0.04311 2.75362 D38 3.13886 0.00007 0.00000 -0.00509 -0.00512 3.13374 D39 -0.05718 -0.00020 0.00000 -0.01380 -0.01378 -0.07096 D40 -3.09672 -0.00079 0.00000 -0.05142 -0.05102 3.13545 D41 -0.04475 0.00037 0.00000 0.01313 0.01272 -0.03202 D42 2.99904 -0.00007 0.00000 -0.00176 -0.00175 2.99729 D43 -1.21075 0.00005 0.00000 -0.00040 -0.00040 -1.21115 D44 0.91295 0.00005 0.00000 0.00250 0.00249 0.91544 D45 -1.22633 0.00001 0.00000 -0.00017 -0.00017 -1.22649 D46 0.89907 0.00004 0.00000 0.00342 0.00340 0.90247 D47 2.98204 -0.00003 0.00000 -0.00008 -0.00007 2.98197 Item Value Threshold Converged? Maximum Force 0.003674 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.347887 0.001800 NO RMS Displacement 0.085523 0.001200 NO Predicted change in Energy=-6.832893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255427 -0.384977 0.042858 2 6 0 1.785943 -0.448201 0.106861 3 6 0 1.721729 1.138033 0.079275 4 6 0 0.204241 0.953245 0.006028 5 1 0 2.260114 -0.864734 -0.813291 6 1 0 2.175359 1.571138 -0.838954 7 1 0 -0.548143 1.705116 -0.022841 8 1 0 -0.432564 -1.197985 0.039850 9 6 0 2.263388 1.905132 1.261607 10 6 0 2.340836 -1.198233 1.289966 11 8 0 3.247701 2.601234 1.298337 12 8 0 1.888455 -2.180245 1.824502 13 8 0 1.415004 1.781204 2.338082 14 8 0 3.515685 -0.625658 1.704188 15 6 0 1.817542 2.463575 3.556093 16 1 0 0.933234 2.346464 4.190252 17 1 0 2.694932 1.960533 3.974746 18 1 0 2.035516 3.515569 3.342331 19 6 0 4.168593 -1.237023 2.846782 20 1 0 3.575745 -1.036721 3.744236 21 1 0 4.281246 -2.313519 2.681010 22 1 0 5.132728 -0.717042 2.859925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533157 0.000000 3 C 2.114457 1.587773 0.000000 4 C 1.339707 2.115656 1.530452 0.000000 5 H 2.232023 1.115804 2.257788 2.864079 0.000000 6 H 2.879256 2.263613 1.111981 2.231836 2.437481 7 H 2.240208 3.178295 2.341865 1.064060 3.887833 8 H 1.065046 2.342742 3.177974 2.243759 2.844191 9 C 3.280526 2.664501 1.509882 2.592808 3.460833 10 C 2.562341 1.506715 2.703184 3.292779 2.131063 11 O 4.409918 3.585443 2.440421 3.694398 4.176988 12 O 3.010652 2.441470 3.752944 3.995271 2.970969 13 O 3.362292 3.175876 2.368535 2.754984 4.200756 14 O 3.667046 2.361133 2.994867 4.042567 2.823352 15 C 4.785109 4.514049 3.722164 4.181722 5.510447 16 H 5.012092 5.021090 4.356852 4.469924 6.091621 17 H 5.187710 4.646374 4.098576 4.792587 5.576423 18 H 5.410129 5.122697 4.049528 4.588027 6.042077 19 C 4.888848 3.715700 4.391712 5.346330 4.144518 20 H 5.014926 4.096369 4.647459 5.413059 4.746738 21 H 5.185203 4.041310 5.023282 5.869348 4.288833 22 H 5.642180 4.341959 4.775797 5.935030 4.665431 6 7 8 9 10 6 H 0.000000 7 H 2.846305 0.000000 8 H 3.904050 2.906077 0.000000 9 C 2.128768 3.097502 4.288378 0.000000 10 C 3.497012 4.301058 3.042127 3.104460 0.000000 11 O 2.603656 4.117884 5.437113 1.206142 3.906203 12 O 4.609684 4.944262 3.088195 4.140982 1.206121 13 O 3.273503 3.071432 4.191771 1.376195 3.291315 14 O 3.618004 4.992979 4.322760 2.858150 1.371019 15 C 4.498990 4.356661 5.552834 2.403186 4.337972 16 H 5.238025 4.511758 5.626220 3.246698 4.791437 17 H 4.857292 5.153976 5.936402 2.747803 4.160676 18 H 4.613405 4.612745 6.262219 2.640994 5.150277 19 C 5.044145 6.256078 5.389901 4.001965 2.401224 20 H 5.455972 6.222137 5.460313 4.066968 2.752186 21 H 5.649377 6.839827 5.517259 4.887072 2.635158 22 H 5.259611 6.815386 6.257524 4.202800 3.238978 11 12 13 14 15 11 O 0.000000 12 O 4.998694 0.000000 13 O 2.261039 4.022562 0.000000 14 O 3.263336 2.253685 3.256941 0.000000 15 C 2.676148 4.956662 1.453003 3.982034 0.000000 16 H 3.712794 5.196183 1.995534 4.656508 1.094474 17 H 2.806995 4.734976 2.085436 3.538001 1.094593 18 H 2.546235 5.896417 2.097993 4.692992 1.095399 19 C 4.240040 2.670909 4.117125 1.451061 4.441282 20 H 4.395993 2.799995 3.819263 2.081916 3.921574 21 H 5.209107 2.544958 5.009960 2.095028 5.445754 22 H 4.123451 3.706531 4.509438 1.989701 4.646658 16 17 18 19 20 16 H 0.000000 17 H 1.816305 0.000000 18 H 1.816811 1.803585 0.000000 19 C 5.011370 3.697072 5.232850 0.000000 20 H 4.315986 3.132490 4.822570 1.094080 0.000000 21 H 5.933164 4.738952 6.281634 1.094996 1.805103 22 H 5.365686 3.788810 5.266919 1.095496 1.818900 21 22 21 H 0.000000 22 H 1.818179 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.376189 -2.385979 -0.502757 2 6 0 -0.802929 -1.326961 0.520447 3 6 0 0.750097 -1.172439 0.812435 4 6 0 0.932795 -2.263552 -0.245099 5 1 0 -1.355137 -1.741702 1.396847 6 1 0 1.027031 -1.482940 1.843647 7 1 0 1.841827 -2.683394 -0.605123 8 1 0 -0.999575 -2.958560 -1.149181 9 6 0 1.407989 0.159922 0.544598 10 6 0 -1.619780 -0.193285 -0.043223 11 8 0 1.848025 0.938804 1.353603 12 8 0 -2.443720 -0.238230 -0.922899 13 8 0 1.531701 0.365429 -0.810531 14 8 0 -1.331307 0.972194 0.618694 15 6 0 2.142168 1.619509 -1.217757 16 1 0 2.264670 1.478060 -2.296116 17 1 0 1.458956 2.442311 -0.984625 18 1 0 3.102253 1.752626 -0.707446 19 6 0 -2.038714 2.160594 0.179537 20 1 0 -1.668572 2.449900 -0.808546 21 1 0 -3.116136 1.966684 0.155537 22 1 0 -1.765542 2.884590 0.954984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228380 0.9111349 0.6460972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8576178184 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 -0.005357 -0.004988 -0.028959 Ang= -3.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205043429711 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9948 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 0.002587542 -0.002235186 -0.000589427 2 6 -0.001042268 0.001619659 -0.001805675 3 6 0.000682438 -0.003474917 0.002150811 4 6 0.002213666 0.001966863 0.002256062 5 1 -0.000521186 0.001371193 0.000895890 6 1 0.000012373 -0.001039321 -0.000491847 7 1 -0.000147616 0.000020843 -0.000922126 8 1 -0.000100721 -0.000116578 -0.000009228 9 6 -0.003142000 -0.001990406 -0.001222690 10 6 -0.005231062 0.004823058 0.000091679 11 8 0.001181170 0.000186787 -0.000481451 12 8 -0.000974664 -0.002406274 -0.000464871 13 8 0.000919803 -0.000478010 -0.000208505 14 8 0.001533124 0.002078747 -0.002396701 15 6 -0.000228570 0.000165360 0.000288071 16 1 -0.000127762 0.000152010 0.000698373 17 1 -0.000277371 0.000217632 -0.000186183 18 1 0.000094890 -0.000153982 0.000222382 19 6 0.001509846 -0.000154200 0.000644214 20 1 0.000198861 -0.000243663 0.000063735 21 1 0.000168759 -0.000133623 0.000570169 22 1 0.000690750 -0.000175993 0.000897318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005231062 RMS 0.001501310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005623776 RMS 0.001170157 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.88D-04 DEPred=-6.83D-04 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 1.0091D+00 1.4899D+00 Trust test= 5.68D-01 RLast= 4.97D-01 DXMaxT set to 1.01D+00 ITU= 1 0 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00232 0.00253 0.00288 0.00338 Eigenvalues --- 0.01288 0.01295 0.01295 0.01432 0.02185 Eigenvalues --- 0.03176 0.03534 0.03863 0.04323 0.06266 Eigenvalues --- 0.06932 0.07594 0.08466 0.10386 0.10455 Eigenvalues --- 0.11048 0.11092 0.12883 0.13439 0.15979 Eigenvalues --- 0.15988 0.16000 0.16002 0.16015 0.16091 Eigenvalues --- 0.16414 0.19785 0.20300 0.24408 0.24941 Eigenvalues --- 0.24986 0.25179 0.25506 0.25884 0.27446 Eigenvalues --- 0.28482 0.28935 0.32171 0.32502 0.35788 Eigenvalues --- 0.36866 0.37112 0.37222 0.37229 0.37230 Eigenvalues --- 0.37230 0.37237 0.38684 0.39502 0.40989 Eigenvalues --- 0.41536 0.47085 0.60969 0.80588 0.83033 RFO step: Lambda=-7.83133030D-04 EMin= 1.26948648D-03 Quartic linear search produced a step of -0.22560. Iteration 1 RMS(Cart)= 0.09398606 RMS(Int)= 0.00507074 Iteration 2 RMS(Cart)= 0.00843980 RMS(Int)= 0.00024655 Iteration 3 RMS(Cart)= 0.00006545 RMS(Int)= 0.00024581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89725 -0.00277 -0.00202 -0.00239 -0.00431 2.89294 R2 2.53168 0.00110 0.00226 -0.00460 -0.00203 2.52965 R3 2.01265 0.00015 -0.00003 0.00036 0.00033 2.01297 R4 3.00046 -0.00562 -0.00502 -0.00943 -0.01477 2.98569 R5 2.10856 -0.00147 0.00144 -0.00653 -0.00509 2.10347 R6 2.84728 -0.00313 -0.00323 0.00026 -0.00296 2.84431 R7 2.89214 -0.00194 -0.00012 -0.00484 -0.00501 2.88712 R8 2.10134 0.00001 0.00011 -0.00055 -0.00044 2.10090 R9 2.85326 -0.00223 -0.00093 -0.00321 -0.00414 2.84912 R10 2.01078 0.00014 -0.00004 0.00043 0.00039 2.01117 R11 2.27928 0.00106 0.00062 0.00130 0.00192 2.28120 R12 2.60063 0.00041 -0.00003 0.00189 0.00186 2.60249 R13 2.27924 0.00212 0.00074 0.00144 0.00218 2.28142 R14 2.59085 0.00402 0.00129 0.00617 0.00746 2.59831 R15 2.74578 0.00089 0.00067 -0.00106 -0.00040 2.74538 R16 2.74211 0.00317 0.00198 -0.00060 0.00139 2.74349 R17 2.06826 0.00049 0.00007 0.00055 0.00062 2.06888 R18 2.06848 -0.00039 -0.00051 -0.00051 -0.00102 2.06746 R19 2.07000 -0.00017 -0.00037 -0.00025 -0.00062 2.06938 R20 2.06751 -0.00010 -0.00031 -0.00044 -0.00075 2.06676 R21 2.06924 0.00006 -0.00023 -0.00014 -0.00037 2.06887 R22 2.07019 0.00054 -0.00003 0.00093 0.00090 2.07109 A1 1.65137 -0.00132 -0.00142 -0.00195 -0.00372 1.64765 A2 2.23128 0.00066 0.00097 0.00018 -0.00010 2.23118 A3 2.40053 0.00065 0.00036 0.00218 0.00125 2.40178 A4 1.48841 0.00155 0.00203 0.00070 0.00273 1.49113 A5 1.98799 -0.00040 -0.00614 0.01534 0.00919 1.99718 A6 2.00529 -0.00035 0.00555 -0.01050 -0.00506 2.00023 A7 1.95606 -0.00026 -0.00223 0.00301 0.00080 1.95686 A8 2.12451 -0.00219 0.00216 -0.02590 -0.02371 2.10079 A9 1.88095 0.00145 -0.00143 0.01529 0.01379 1.89474 A10 1.49102 0.00064 0.00044 0.00053 0.00093 1.49195 A11 1.96813 -0.00060 -0.00111 -0.00290 -0.00400 1.96413 A12 2.07082 -0.00066 0.00262 -0.01638 -0.01370 2.05712 A13 1.99544 -0.00027 0.00205 -0.00654 -0.00455 1.99090 A14 2.04263 -0.00024 -0.00533 0.01681 0.01152 2.05416 A15 1.87800 0.00091 0.00117 0.00614 0.00721 1.88520 A16 1.65229 -0.00088 -0.00104 0.00019 -0.00103 1.65126 A17 2.39438 0.00034 0.00043 0.00139 0.00092 2.39530 A18 2.23582 0.00054 0.00076 0.00056 0.00042 2.23624 A19 2.22663 -0.00109 -0.00246 0.00590 0.00321 2.22984 A20 1.92369 0.00073 0.00283 -0.00732 -0.00473 1.91896 A21 2.13086 0.00038 -0.00026 0.00371 0.00321 2.13407 A22 2.23339 -0.00015 -0.00416 0.01452 0.00982 2.24321 A23 1.92296 -0.00211 0.00228 -0.02081 -0.01906 1.90390 A24 2.12649 0.00223 0.00106 0.00500 0.00553 2.13203 A25 2.02932 0.00126 0.00040 0.00184 0.00224 2.03157 A26 2.03478 0.00232 0.00173 0.00112 0.00285 2.03763 A27 1.78403 0.00086 0.00138 0.00260 0.00397 1.78800 A28 1.90377 -0.00024 -0.00064 -0.00044 -0.00108 1.90269 A29 1.92044 0.00022 0.00059 -0.00158 -0.00099 1.91945 A30 1.95720 -0.00027 -0.00064 0.00064 0.00000 1.95720 A31 1.95693 -0.00024 -0.00005 -0.00026 -0.00031 1.95662 A32 1.93531 -0.00025 -0.00050 -0.00079 -0.00129 1.93402 A33 1.90176 0.00000 -0.00012 -0.00044 -0.00055 1.90121 A34 1.91908 0.00066 0.00078 -0.00029 0.00049 1.91957 A35 1.77773 0.00150 0.00201 0.00408 0.00609 1.78383 A36 1.93897 -0.00067 -0.00099 -0.00149 -0.00248 1.93649 A37 1.96076 -0.00067 -0.00083 -0.00092 -0.00176 1.95900 A38 1.95833 -0.00059 -0.00056 -0.00050 -0.00106 1.95727 D1 0.01023 0.00008 -0.00186 0.02693 0.02509 0.03532 D2 -1.94588 -0.00029 0.00023 0.02192 0.02210 -1.92378 D3 2.15547 -0.00168 0.00290 -0.00387 -0.00107 2.15440 D4 -3.12671 0.00035 0.00294 -0.04900 -0.04593 3.11054 D5 1.20036 -0.00002 0.00503 -0.05401 -0.04892 1.15144 D6 -0.98147 -0.00140 0.00769 -0.07980 -0.07208 -1.05356 D7 -0.01062 -0.00007 0.00193 -0.02792 -0.02591 -0.03653 D8 -3.11216 -0.00020 -0.00542 -0.09016 -0.09556 3.07547 D9 3.12553 -0.00039 -0.00367 0.06089 0.05730 -3.10035 D10 0.02400 -0.00052 -0.01102 -0.00134 -0.01234 0.01165 D11 -0.00896 -0.00008 0.00162 -0.02357 -0.02199 -0.03095 D12 -2.00735 0.00001 -0.00068 -0.01638 -0.01703 -2.02438 D13 2.05783 -0.00012 -0.00378 -0.00716 -0.01097 2.04687 D14 1.97909 0.00010 -0.00439 -0.00640 -0.01085 1.96824 D15 -0.01930 0.00019 -0.00669 0.00079 -0.00589 -0.02519 D16 -2.23731 0.00006 -0.00979 0.01001 0.00018 -2.23713 D17 -2.04153 -0.00019 -0.00692 -0.00590 -0.01284 -2.05436 D18 2.24327 -0.00011 -0.00922 0.00130 -0.00787 2.23539 D19 0.02527 -0.00024 -0.01232 0.01052 -0.00181 0.02345 D20 0.62176 0.00053 0.04463 -0.12632 -0.08165 0.54012 D21 -2.54771 -0.00095 0.02950 -0.17951 -0.15007 -2.69778 D22 2.37379 0.00103 0.05274 -0.14805 -0.09522 2.27857 D23 -0.79569 -0.00045 0.03760 -0.20124 -0.16364 -0.95933 D24 -1.61500 0.00011 0.04986 -0.15174 -0.10188 -1.71687 D25 1.49871 -0.00138 0.03473 -0.20493 -0.17030 1.32841 D26 0.01025 0.00007 -0.00186 0.02699 0.02515 0.03540 D27 3.11725 0.00018 0.00449 0.08076 0.08528 -3.08066 D28 1.98155 -0.00032 -0.00266 0.02335 0.02069 2.00225 D29 -1.19463 -0.00021 0.00369 0.07713 0.08082 -1.11381 D30 -2.08320 0.00052 -0.00402 0.04199 0.03797 -2.04523 D31 1.02380 0.00063 0.00233 0.09576 0.09810 1.12190 D32 1.93949 -0.00040 -0.01006 -0.02729 -0.03733 1.90216 D33 -1.26957 0.00007 -0.00787 0.01134 0.00350 -1.26607 D34 -2.59513 -0.00013 -0.01138 -0.02583 -0.03729 -2.63242 D35 0.47900 0.00034 -0.00919 0.01280 0.00354 0.48254 D36 -0.32051 0.00014 -0.01191 -0.01499 -0.02685 -0.34736 D37 2.75362 0.00061 -0.00973 0.02364 0.01397 2.76759 D38 3.13374 -0.00008 0.00116 -0.02105 -0.01988 3.11386 D39 -0.07096 0.00030 0.00311 0.01522 0.01831 -0.05265 D40 3.13545 0.00089 0.01151 0.01873 0.03002 -3.11771 D41 -0.03202 -0.00053 -0.00287 -0.03042 -0.03308 -0.06510 D42 2.99729 0.00012 0.00039 0.00147 0.00186 2.99916 D43 -1.21115 0.00015 0.00009 0.00335 0.00344 -1.20771 D44 0.91544 -0.00017 -0.00056 0.00108 0.00052 0.91596 D45 -1.22649 0.00022 0.00004 0.00568 0.00572 -1.22078 D46 0.90247 -0.00019 -0.00077 0.00337 0.00260 0.90508 D47 2.98197 0.00022 0.00002 0.00485 0.00486 2.98683 Item Value Threshold Converged? Maximum Force 0.005624 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.335197 0.001800 NO RMS Displacement 0.093409 0.001200 NO Predicted change in Energy=-5.189379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250121 -0.368526 0.058912 2 6 0 1.776974 -0.437487 0.145794 3 6 0 1.725389 1.140628 0.089561 4 6 0 0.212737 0.966248 -0.035534 5 1 0 2.269969 -0.872991 -0.752149 6 1 0 2.211509 1.550617 -0.822350 7 1 0 -0.526186 1.719315 -0.175344 8 1 0 -0.439556 -1.179497 0.021981 9 6 0 2.246508 1.905563 1.279703 10 6 0 2.304039 -1.138457 1.369032 11 8 0 3.257096 2.561875 1.351827 12 8 0 1.803241 -2.043664 1.991374 13 8 0 1.367634 1.790481 2.333721 14 8 0 3.566842 -0.670491 1.646275 15 6 0 1.752433 2.448542 3.570449 16 1 0 0.851012 2.345121 4.183097 17 1 0 2.607913 1.921616 4.003414 18 1 0 1.999752 3.497252 3.374948 19 6 0 4.247475 -1.261578 2.784282 20 1 0 3.753124 -0.933471 3.703033 21 1 0 4.235613 -2.353196 2.701697 22 1 0 5.259072 -0.850993 2.688119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530877 0.000000 3 C 2.110663 1.579959 0.000000 4 C 1.338633 2.109547 1.527800 0.000000 5 H 2.234298 1.113108 2.249378 2.851059 0.000000 6 H 2.882147 2.253593 1.111749 2.226130 2.425329 7 H 2.239778 3.171667 2.339795 1.064267 3.856324 8 H 1.065220 2.340708 3.174041 2.243439 2.834563 9 C 3.263031 2.645014 1.507691 2.597766 3.442287 10 C 2.554953 1.505146 2.676960 3.282702 2.138000 11 O 4.393265 3.555482 2.441186 3.706605 4.147221 12 O 2.992103 2.446765 3.709808 3.962024 3.019144 13 O 3.329399 3.149353 2.363589 2.761615 4.175031 14 O 3.689382 2.347203 3.015703 4.093582 2.734104 15 C 4.745914 4.478619 3.718596 4.191774 5.475881 16 H 4.973314 4.990003 4.355730 4.483920 6.060226 17 H 5.134494 4.597506 4.087425 4.791941 5.526248 18 H 5.385308 5.095021 4.052496 4.607688 6.017057 19 C 4.919758 3.707306 4.403753 5.403118 4.070366 20 H 5.086237 4.099404 4.633657 5.488183 4.695961 21 H 5.177583 4.030816 5.033020 5.890218 4.240733 22 H 5.677596 4.331214 4.817259 6.015493 4.557485 6 7 8 9 10 6 H 0.000000 7 H 2.818164 0.000000 8 H 3.898021 2.906812 0.000000 9 C 2.132098 3.136827 4.279534 0.000000 10 C 3.470135 4.308379 3.056721 3.045874 0.000000 11 O 2.615902 4.165980 5.425090 1.207160 3.821135 12 O 4.582858 4.927566 3.107319 4.037247 1.207273 13 O 3.275736 3.144364 4.175027 1.377178 3.222757 14 O 3.586692 5.077632 4.353004 2.917827 1.374964 15 C 4.507073 4.444642 5.528029 2.405505 4.244652 16 H 5.247542 4.613493 5.603873 3.251203 4.708032 17 H 4.856211 5.227382 5.895404 2.747630 4.049242 18 H 4.631581 4.705954 6.250168 2.642804 5.060246 19 C 5.006136 6.358691 5.441076 4.037129 2.407288 20 H 5.387612 6.355436 5.584733 4.025237 2.754891 21 H 5.635216 6.894739 5.515039 4.910767 2.642454 22 H 5.232473 6.948030 6.300046 4.319465 3.248823 11 12 13 14 15 11 O 0.000000 12 O 4.871726 0.000000 13 O 2.264781 3.873968 0.000000 14 O 3.260496 2.261634 3.371273 0.000000 15 C 2.683121 4.761930 1.452794 4.089363 0.000000 16 H 3.721870 4.997182 1.998679 4.785929 1.094803 17 H 2.803977 4.518767 2.084074 3.632447 1.094055 18 H 2.559074 5.714424 2.096853 4.776417 1.095071 19 C 4.201377 2.686009 4.220374 1.451794 4.539635 20 H 4.241657 2.822118 3.871110 2.081853 3.931711 21 H 5.190141 2.552802 5.052798 2.095869 5.475180 22 H 4.176273 3.721651 4.716596 1.995411 4.895096 16 17 18 19 20 16 H 0.000000 17 H 1.816134 0.000000 18 H 1.816622 1.802070 0.000000 19 C 5.147904 3.782482 5.295999 0.000000 20 H 4.404756 3.090834 4.776322 1.093682 0.000000 21 H 5.976976 4.755827 6.299212 1.094801 1.803077 22 H 5.646335 4.055368 5.477421 1.095973 1.817893 21 22 21 H 0.000000 22 H 1.817764 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.067430 -2.415454 -0.475836 2 6 0 -0.644138 -1.393000 0.506803 3 6 0 0.862036 -1.062667 0.851175 4 6 0 1.206238 -2.166025 -0.147974 5 1 0 -1.183682 -1.839531 1.371969 6 1 0 1.121900 -1.307222 1.904099 7 1 0 2.167191 -2.547388 -0.400550 8 1 0 -0.600422 -3.091250 -1.103462 9 6 0 1.362949 0.328927 0.558457 10 6 0 -1.527585 -0.348979 -0.121694 11 8 0 1.642016 1.195996 1.350636 12 8 0 -2.237873 -0.450404 -1.092628 13 8 0 1.506172 0.500588 -0.800454 14 8 0 -1.517914 0.779879 0.663234 15 6 0 1.949971 1.811321 -1.242755 16 1 0 2.128843 1.651783 -2.310999 17 1 0 1.151872 2.537565 -1.062295 18 1 0 2.863262 2.096499 -0.710071 19 6 0 -2.345653 1.888572 0.223511 20 1 0 -1.907649 2.321809 -0.680148 21 1 0 -3.366955 1.541634 0.035982 22 1 0 -2.291892 2.571449 1.079049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1092435 0.9169037 0.6564487 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.1136572376 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998077 0.004268 0.012485 -0.060561 Ang= 7.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205120014851 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9948 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 0.001186569 -0.004518454 -0.006746190 2 6 -0.002033327 0.000299360 0.003567277 3 6 0.001764237 0.000390278 -0.000653975 4 6 -0.000033121 0.004252548 0.000400142 5 1 -0.000326637 0.000149021 0.000454911 6 1 0.000431246 0.000036514 -0.000512732 7 1 -0.000370864 0.000102018 0.001746173 8 1 -0.000380433 0.000115198 0.002278271 9 6 -0.000584331 -0.001787645 0.000898081 10 6 0.000037954 -0.002969977 -0.001688153 11 8 -0.001716722 0.000069571 -0.000622018 12 8 0.000064564 0.002381365 -0.000120833 13 8 0.001268579 0.000347307 -0.000678058 14 8 -0.000394760 0.000964010 -0.000288098 15 6 0.000019004 0.000460594 0.000015161 16 1 -0.000098274 -0.000017847 0.000319971 17 1 -0.000088863 0.000053933 0.000080879 18 1 0.000036020 0.000066187 0.000282173 19 6 0.000691311 -0.000119089 0.000303278 20 1 0.000240865 -0.000066397 0.000233603 21 1 0.000147902 -0.000167539 0.000272642 22 1 0.000139077 -0.000040953 0.000457497 ------------------------------------------------------------------- Cartesian Forces: Max 0.006746190 RMS 0.001484465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003361082 RMS 0.000710405 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -7.66D-05 DEPred=-5.19D-04 R= 1.48D-01 Trust test= 1.48D-01 RLast= 4.06D-01 DXMaxT set to 1.01D+00 ITU= 0 1 0 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00232 0.00252 0.00295 0.01081 Eigenvalues --- 0.01289 0.01293 0.01295 0.01429 0.02566 Eigenvalues --- 0.03174 0.03566 0.03772 0.04167 0.06327 Eigenvalues --- 0.06968 0.07558 0.08212 0.10391 0.10402 Eigenvalues --- 0.11029 0.11055 0.12899 0.13182 0.15689 Eigenvalues --- 0.15918 0.15987 0.16001 0.16012 0.16025 Eigenvalues --- 0.16143 0.19690 0.20249 0.23901 0.24676 Eigenvalues --- 0.24976 0.25021 0.25223 0.25733 0.26809 Eigenvalues --- 0.28195 0.28499 0.32115 0.32528 0.34205 Eigenvalues --- 0.36803 0.36974 0.37223 0.37228 0.37230 Eigenvalues --- 0.37230 0.37232 0.38374 0.39678 0.40468 Eigenvalues --- 0.40999 0.41744 0.62145 0.80498 0.83162 RFO step: Lambda=-8.68650393D-04 EMin= 1.17030543D-03 Quartic linear search produced a step of -0.45293. Iteration 1 RMS(Cart)= 0.03668221 RMS(Int)= 0.00104493 Iteration 2 RMS(Cart)= 0.00121892 RMS(Int)= 0.00042970 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00042970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89294 -0.00040 0.00195 -0.01185 -0.00935 2.88359 R2 2.52965 0.00336 0.00092 0.00787 0.00922 2.53887 R3 2.01297 0.00008 -0.00015 0.00019 0.00005 2.01302 R4 2.98569 0.00045 0.00669 -0.02215 -0.01589 2.96980 R5 2.10347 -0.00057 0.00231 -0.00675 -0.00444 2.09903 R6 2.84431 -0.00034 0.00134 -0.00969 -0.00835 2.83597 R7 2.88712 0.00001 0.00227 -0.00804 -0.00626 2.88087 R8 2.10090 0.00062 0.00020 0.00022 0.00042 2.10132 R9 2.84912 -0.00058 0.00188 -0.00808 -0.00621 2.84291 R10 2.01117 0.00010 -0.00018 0.00032 0.00015 2.01132 R11 2.28120 -0.00144 -0.00087 0.00174 0.00087 2.28207 R12 2.60249 -0.00079 -0.00084 0.00212 0.00128 2.60377 R13 2.28142 -0.00187 -0.00099 0.00257 0.00158 2.28300 R14 2.59831 0.00115 -0.00338 0.01360 0.01022 2.60852 R15 2.74538 0.00081 0.00018 0.00229 0.00247 2.74785 R16 2.74349 0.00173 -0.00063 0.00855 0.00792 2.75141 R17 2.06888 0.00026 -0.00028 0.00106 0.00078 2.06966 R18 2.06746 -0.00006 0.00046 -0.00200 -0.00154 2.06592 R19 2.06938 0.00002 0.00028 -0.00116 -0.00088 2.06851 R20 2.06676 0.00007 0.00034 -0.00112 -0.00078 2.06598 R21 2.06887 0.00014 0.00017 -0.00034 -0.00017 2.06870 R22 2.07109 0.00007 -0.00041 0.00101 0.00060 2.07169 A1 1.64765 -0.00043 0.00168 -0.00508 -0.00508 1.64257 A2 2.23118 0.00042 0.00004 0.00730 0.00474 2.23592 A3 2.40178 0.00014 -0.00057 0.00449 0.00133 2.40311 A4 1.49113 0.00061 -0.00124 0.00762 0.00639 1.49753 A5 1.99718 -0.00058 -0.00416 0.00034 -0.00394 1.99324 A6 2.00023 0.00042 0.00229 0.00628 0.00885 2.00908 A7 1.95686 -0.00006 -0.00036 -0.00137 -0.00169 1.95516 A8 2.10079 -0.00063 0.01074 -0.02287 -0.01219 2.08861 A9 1.89474 0.00022 -0.00624 0.00889 0.00259 1.89733 A10 1.49195 0.00042 -0.00042 0.00354 0.00232 1.49427 A11 1.96413 0.00046 0.00181 -0.00805 -0.00611 1.95801 A12 2.05712 -0.00043 0.00620 -0.00473 0.00184 2.05897 A13 1.99090 0.00020 0.00206 0.00115 0.00352 1.99442 A14 2.05416 -0.00064 -0.00522 -0.00409 -0.00910 2.04506 A15 1.88520 0.00007 -0.00326 0.00954 0.00610 1.89130 A16 1.65126 -0.00053 0.00047 -0.00327 -0.00275 1.64851 A17 2.39530 0.00009 -0.00042 -0.00056 -0.00053 2.39477 A18 2.23624 0.00045 -0.00019 0.00294 0.00320 2.23945 A19 2.22984 -0.00113 -0.00145 -0.00616 -0.00790 2.22194 A20 1.91896 0.00176 0.00214 0.00575 0.00760 1.92656 A21 2.13407 -0.00064 -0.00145 -0.00040 -0.00215 2.13192 A22 2.24321 -0.00003 -0.00445 0.00241 -0.00198 2.24123 A23 1.90390 0.00004 0.00863 -0.00993 -0.00124 1.90266 A24 2.13203 0.00009 -0.00251 0.00845 0.00600 2.13803 A25 2.03157 0.00076 -0.00102 0.00527 0.00425 2.03582 A26 2.03763 0.00124 -0.00129 0.00984 0.00854 2.04618 A27 1.78800 0.00019 -0.00180 0.00846 0.00666 1.79466 A28 1.90269 0.00002 0.00049 -0.00184 -0.00135 1.90134 A29 1.91945 0.00044 0.00045 0.00222 0.00266 1.92211 A30 1.95720 -0.00025 0.00000 -0.00283 -0.00283 1.95437 A31 1.95662 -0.00018 0.00014 -0.00197 -0.00185 1.95478 A32 1.93402 -0.00017 0.00058 -0.00310 -0.00252 1.93150 A33 1.90121 0.00029 0.00025 0.00080 0.00104 1.90225 A34 1.91957 0.00039 -0.00022 0.00461 0.00437 1.92395 A35 1.78383 0.00054 -0.00276 0.01363 0.01084 1.79467 A36 1.93649 -0.00033 0.00112 -0.00634 -0.00523 1.93127 A37 1.95900 -0.00052 0.00080 -0.00659 -0.00581 1.95319 A38 1.95727 -0.00027 0.00048 -0.00412 -0.00367 1.95360 D1 0.03532 -0.00095 -0.01136 -0.04181 -0.05309 -0.01777 D2 -1.92378 -0.00111 -0.01001 -0.04382 -0.05374 -1.97752 D3 2.15440 -0.00128 0.00048 -0.06243 -0.06187 2.09254 D4 3.11054 0.00070 0.02080 0.04460 0.06542 -3.10722 D5 1.15144 0.00054 0.02216 0.04259 0.06477 1.21622 D6 -1.05356 0.00037 0.03265 0.02398 0.05664 -0.99691 D7 -0.03653 0.00098 0.01174 0.04340 0.05485 0.01832 D8 3.07547 0.00119 0.04328 0.00872 0.05182 3.12729 D9 -3.10035 -0.00097 -0.02595 -0.05797 -0.08388 3.09896 D10 0.01165 -0.00076 0.00559 -0.09265 -0.08691 -0.07526 D11 -0.03095 0.00079 0.00996 0.03645 0.04661 0.01566 D12 -2.02438 0.00035 0.00771 0.03452 0.04244 -1.98194 D13 2.04687 0.00020 0.00497 0.03277 0.03783 2.08470 D14 1.96824 0.00041 0.00491 0.03981 0.04480 2.01304 D15 -0.02519 -0.00003 0.00267 0.03788 0.04062 0.01543 D16 -2.23713 -0.00018 -0.00008 0.03613 0.03602 -2.20111 D17 -2.05436 0.00005 0.00581 0.02888 0.03480 -2.01957 D18 2.23539 -0.00039 0.00357 0.02695 0.03062 2.26601 D19 0.02345 -0.00054 0.00082 0.02521 0.02602 0.04947 D20 0.54012 -0.00105 0.03698 -0.13781 -0.10077 0.43935 D21 -2.69778 0.00012 0.06797 -0.12634 -0.05833 -2.75612 D22 2.27857 -0.00033 0.04313 -0.13665 -0.09359 2.18498 D23 -0.95933 0.00083 0.07412 -0.12518 -0.05115 -1.01048 D24 -1.71687 -0.00079 0.04614 -0.15106 -0.10488 -1.82175 D25 1.32841 0.00038 0.07713 -0.13959 -0.06244 1.26597 D26 0.03540 -0.00096 -0.01139 -0.04193 -0.05319 -0.01780 D27 -3.08066 -0.00114 -0.03862 -0.01193 -0.05049 -3.13115 D28 2.00225 -0.00024 -0.00937 -0.04907 -0.05851 1.94374 D29 -1.11381 -0.00042 -0.03661 -0.01907 -0.05581 -1.16961 D30 -2.04523 -0.00056 -0.01720 -0.03765 -0.05475 -2.09998 D31 1.12190 -0.00074 -0.04443 -0.00765 -0.05205 1.06986 D32 1.90216 0.00079 0.01691 0.01991 0.03709 1.93925 D33 -1.26607 0.00006 -0.00158 -0.01431 -0.01556 -1.28163 D34 -2.63242 0.00065 0.01689 0.01894 0.03549 -2.59692 D35 0.48254 -0.00008 -0.00160 -0.01528 -0.01715 0.46538 D36 -0.34736 0.00044 0.01216 0.02628 0.03841 -0.30895 D37 2.76759 -0.00029 -0.00633 -0.00794 -0.01424 2.75336 D38 3.11386 0.00060 0.00901 0.03515 0.04423 -3.12510 D39 -0.05265 -0.00010 -0.00829 0.00304 -0.00533 -0.05798 D40 -3.11771 -0.00058 -0.01360 0.00239 -0.01124 -3.12895 D41 -0.06510 0.00050 0.01498 0.01268 0.02769 -0.03741 D42 2.99916 0.00013 -0.00084 0.00521 0.00438 3.00354 D43 -1.20771 -0.00005 -0.00156 0.00552 0.00397 -1.20374 D44 0.91596 0.00004 -0.00024 0.00191 0.00166 0.91762 D45 -1.22078 -0.00002 -0.00259 0.00896 0.00637 -1.21440 D46 0.90508 0.00001 -0.00118 0.00453 0.00333 0.90841 D47 2.98683 0.00016 -0.00220 0.00918 0.00699 2.99382 Item Value Threshold Converged? Maximum Force 0.003361 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.174343 0.001800 NO RMS Displacement 0.036961 0.001200 NO Predicted change in Energy=-6.720465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267069 -0.385057 -0.002303 2 6 0 1.786352 -0.437129 0.130091 3 6 0 1.727554 1.132958 0.096387 4 6 0 0.216743 0.957501 -0.007226 5 1 0 2.306890 -0.853597 -0.758376 6 1 0 2.202872 1.551423 -0.817636 7 1 0 -0.531328 1.710801 -0.083086 8 1 0 -0.419766 -1.199156 -0.017968 9 6 0 2.251703 1.884443 1.289607 10 6 0 2.295163 -1.135251 1.357252 11 8 0 3.242884 2.572164 1.343903 12 8 0 1.749308 -1.987885 2.016483 13 8 0 1.376930 1.774126 2.348422 14 8 0 3.578433 -0.701112 1.622144 15 6 0 1.742278 2.470717 3.571403 16 1 0 0.847120 2.357761 4.192235 17 1 0 2.612032 1.978031 4.014078 18 1 0 1.961644 3.521145 3.355433 19 6 0 4.253428 -1.280764 2.774653 20 1 0 3.772799 -0.918998 3.687537 21 1 0 4.215576 -2.373710 2.725431 22 1 0 5.277028 -0.901505 2.673375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525929 0.000000 3 C 2.108820 1.571549 0.000000 4 C 1.343510 2.104168 1.524490 0.000000 5 H 2.225319 1.110757 2.238895 2.865836 0.000000 6 H 2.856931 2.241878 1.111971 2.225807 2.407998 7 H 2.244234 3.167127 2.338517 1.064343 3.884281 8 H 1.065244 2.338710 3.172194 2.248650 2.846448 9 C 3.280004 2.636422 1.504405 2.584967 3.419670 10 C 2.554280 1.500729 2.656452 3.249807 2.134327 11 O 4.406008 3.556778 2.433894 3.686491 4.126925 12 O 2.973480 2.442272 3.664274 3.888374 3.049156 13 O 3.379314 3.158839 2.367635 2.749907 4.173961 14 O 3.701871 2.346798 3.019520 4.087395 2.703137 15 C 4.806564 4.505568 3.723648 4.174167 5.487882 16 H 5.045162 5.019420 4.364777 4.471418 6.078841 17 H 5.216737 4.647590 4.104235 4.790592 5.557656 18 H 5.422581 5.108962 4.047174 4.574323 6.015064 19 C 4.940124 3.713743 4.402181 5.389202 4.056325 20 H 5.117632 4.102876 4.614099 5.460591 4.681807 21 H 5.194803 4.048119 5.039727 5.878354 4.253321 22 H 5.703127 4.343818 4.835150 6.020632 4.538825 6 7 8 9 10 6 H 0.000000 7 H 2.835634 0.000000 8 H 3.883733 2.912823 0.000000 9 C 2.133954 3.108005 4.284282 0.000000 10 C 3.457872 4.261883 3.044036 3.020764 0.000000 11 O 2.606874 4.125885 5.430705 1.207622 3.826655 12 O 4.556825 4.825948 3.076681 3.971860 1.208109 13 O 3.279589 3.091551 4.203370 1.377856 3.207810 14 O 3.594246 5.061153 4.350128 2.925044 1.380372 15 C 4.507873 4.370589 5.570098 2.410358 4.267453 16 H 5.252339 4.538397 5.655304 3.259162 4.726002 17 H 4.867737 5.170964 5.961854 2.749788 4.105076 18 H 4.620877 4.616889 6.271538 2.651522 5.077991 19 C 5.013043 6.325348 5.444643 4.028746 2.421776 20 H 5.372545 6.297536 5.602398 3.990374 2.767743 21 H 5.657824 6.863243 5.512913 4.904106 2.663396 22 H 5.258750 6.939685 6.307566 4.339230 3.267772 11 12 13 14 15 11 O 0.000000 12 O 4.845326 0.000000 13 O 2.264445 3.794941 0.000000 14 O 3.302173 2.270900 3.391297 0.000000 15 C 2.687725 4.721966 1.454098 4.151093 0.000000 16 H 3.728090 4.942922 2.005237 4.839643 1.095217 17 H 2.807276 4.523623 2.083618 3.719285 1.093239 18 H 2.566787 5.673384 2.099533 4.842081 1.094606 19 C 4.232410 2.710251 4.217613 1.455984 4.584135 20 H 4.238118 2.833630 3.845300 2.085929 3.953058 21 H 5.226511 2.594985 5.040297 2.102565 5.504666 22 H 4.239294 3.749205 4.740819 2.007603 4.967171 16 17 18 19 20 16 H 0.000000 17 H 1.814070 0.000000 18 H 1.815451 1.799449 0.000000 19 C 5.181827 3.853582 5.352374 0.000000 20 H 4.421704 3.137959 4.806812 1.093269 0.000000 21 H 5.990395 4.813482 6.342431 1.094709 1.799413 22 H 5.705597 4.146253 5.569274 1.096290 1.814259 21 22 21 H 0.000000 22 H 1.815703 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.143692 -2.445151 -0.436023 2 6 0 -0.684102 -1.380464 0.514166 3 6 0 0.821692 -1.079065 0.848098 4 6 0 1.143521 -2.170064 -0.166897 5 1 0 -1.231607 -1.787830 1.390563 6 1 0 1.079543 -1.340713 1.897637 7 1 0 2.098624 -2.533428 -0.464507 8 1 0 -0.693048 -3.088434 -1.083432 9 6 0 1.345205 0.301910 0.561608 10 6 0 -1.528472 -0.320633 -0.130804 11 8 0 1.676351 1.140419 1.365099 12 8 0 -2.170532 -0.390595 -1.151780 13 8 0 1.505301 0.482608 -0.794933 14 8 0 -1.534776 0.800888 0.673918 15 6 0 2.027482 1.770053 -1.224136 16 1 0 2.198682 1.618162 -2.295173 17 1 0 1.274029 2.539353 -1.035302 18 1 0 2.954741 1.997838 -0.688909 19 6 0 -2.319283 1.941069 0.221783 20 1 0 -1.836799 2.379285 -0.655949 21 1 0 -3.340949 1.627518 -0.015430 22 1 0 -2.288078 2.615762 1.085304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1055994 0.9166689 0.6582363 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0885843771 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.001752 0.004556 0.011736 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205329655575 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9948 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 -0.002439591 0.001716155 0.003612723 2 6 0.001928685 -0.003145216 -0.003152641 3 6 0.001844716 0.001801678 0.001806921 4 6 -0.002674277 -0.001452252 -0.003916437 5 1 0.000877377 -0.000941601 -0.001066114 6 1 0.000392779 0.000981228 -0.000445327 7 1 -0.000216173 -0.000187920 0.000847391 8 1 -0.000109860 0.000291735 -0.001083013 9 6 -0.000919588 0.004900162 0.001285145 10 6 0.000579258 -0.003224821 0.005843437 11 8 -0.000623914 -0.001381141 0.000599290 12 8 0.003405115 0.002886787 -0.001686725 13 8 0.001238287 -0.000323573 -0.000182943 14 8 -0.001198094 -0.002152750 0.000518520 15 6 0.000583414 -0.000096353 -0.000463368 16 1 -0.000158716 -0.000345242 -0.000546118 17 1 0.000288430 -0.000207900 0.000303491 18 1 -0.000077890 0.000157608 -0.000235692 19 6 -0.001474195 -0.000059801 -0.000911144 20 1 -0.000261884 0.000325275 0.000100692 21 1 -0.000220519 0.000121800 -0.000509468 22 1 -0.000763359 0.000336142 -0.000718618 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843437 RMS 0.001727932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004745118 RMS 0.001181929 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.10D-04 DEPred=-6.72D-04 R= 3.12D-01 Trust test= 3.12D-01 RLast= 3.49D-01 DXMaxT set to 1.01D+00 ITU= 0 0 1 0 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00233 0.00280 0.00351 0.01193 Eigenvalues --- 0.01286 0.01291 0.01295 0.01436 0.02784 Eigenvalues --- 0.03206 0.03586 0.03936 0.04457 0.06331 Eigenvalues --- 0.06935 0.07423 0.08020 0.10374 0.10422 Eigenvalues --- 0.10989 0.10995 0.12899 0.13337 0.15951 Eigenvalues --- 0.15979 0.15997 0.16008 0.16014 0.16094 Eigenvalues --- 0.16420 0.19914 0.20513 0.23545 0.24719 Eigenvalues --- 0.24979 0.25133 0.25384 0.26059 0.27363 Eigenvalues --- 0.28484 0.29382 0.32245 0.32591 0.35399 Eigenvalues --- 0.36742 0.37073 0.37223 0.37227 0.37230 Eigenvalues --- 0.37231 0.37252 0.38291 0.39932 0.40993 Eigenvalues --- 0.41534 0.45471 0.63309 0.80791 0.84870 RFO step: Lambda=-3.60901101D-04 EMin= 9.90866821D-04 Quartic linear search produced a step of -0.39717. Iteration 1 RMS(Cart)= 0.05882591 RMS(Int)= 0.00193929 Iteration 2 RMS(Cart)= 0.00326154 RMS(Int)= 0.00023590 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00023588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88359 0.00252 0.00371 0.00001 0.00337 2.88696 R2 2.53887 -0.00090 -0.00366 0.00132 -0.00235 2.53652 R3 2.01302 -0.00014 -0.00002 -0.00034 -0.00036 2.01266 R4 2.96980 0.00475 0.00631 0.00370 0.01001 2.97981 R5 2.09903 0.00162 0.00177 -0.00210 -0.00033 2.09869 R6 2.83597 0.00300 0.00332 0.00221 0.00552 2.84149 R7 2.88087 0.00302 0.00248 -0.00035 0.00249 2.88336 R8 2.10132 0.00090 -0.00017 0.00131 0.00115 2.10247 R9 2.84291 0.00207 0.00247 0.00003 0.00250 2.84541 R10 2.01132 -0.00004 -0.00006 -0.00014 -0.00020 2.01112 R11 2.28207 -0.00127 -0.00035 -0.00151 -0.00186 2.28021 R12 2.60377 -0.00199 -0.00051 -0.00152 -0.00203 2.60174 R13 2.28300 -0.00450 -0.00063 -0.00298 -0.00361 2.27938 R14 2.60852 -0.00438 -0.00406 0.00041 -0.00365 2.60487 R15 2.74785 -0.00087 -0.00098 0.00040 -0.00058 2.74727 R16 2.75141 -0.00316 -0.00315 0.00041 -0.00274 2.74868 R17 2.06966 -0.00014 -0.00031 0.00024 -0.00007 2.06959 R18 2.06592 0.00045 0.00061 0.00003 0.00064 2.06656 R19 2.06851 0.00018 0.00035 0.00008 0.00043 2.06893 R20 2.06598 0.00031 0.00031 0.00020 0.00051 2.06649 R21 2.06870 -0.00009 0.00007 0.00009 0.00015 2.06885 R22 2.07169 -0.00053 -0.00024 -0.00028 -0.00051 2.07117 A1 1.64257 0.00104 0.00202 0.00066 0.00334 1.64591 A2 2.23592 -0.00017 -0.00188 0.00099 0.00007 2.23599 A3 2.40311 -0.00082 -0.00053 -0.00243 -0.00201 2.40110 A4 1.49753 -0.00084 -0.00254 -0.00062 -0.00338 1.49415 A5 1.99324 0.00047 0.00156 0.00648 0.00812 2.00135 A6 2.00908 0.00006 -0.00351 -0.00202 -0.00555 2.00353 A7 1.95516 0.00059 0.00067 0.00397 0.00464 1.95980 A8 2.08861 0.00015 0.00484 -0.01013 -0.00518 2.08342 A9 1.89733 -0.00039 -0.00103 0.00222 0.00118 1.89851 A10 1.49427 -0.00096 -0.00092 -0.00009 -0.00069 1.49358 A11 1.95801 0.00025 0.00243 -0.00027 0.00214 1.96015 A12 2.05897 0.00109 -0.00073 0.00251 0.00160 2.06056 A13 1.99442 -0.00008 -0.00140 -0.00256 -0.00405 1.99037 A14 2.04506 0.00066 0.00361 0.00063 0.00414 2.04920 A15 1.89130 -0.00084 -0.00242 -0.00026 -0.00260 1.88870 A16 1.64851 0.00079 0.00109 0.00033 0.00089 1.64941 A17 2.39477 -0.00063 0.00021 -0.00086 -0.00179 2.39298 A18 2.23945 -0.00015 -0.00127 0.00278 0.00035 2.23980 A19 2.22194 0.00031 0.00314 -0.00178 0.00117 2.22311 A20 1.92656 0.00041 -0.00302 0.00542 0.00222 1.92878 A21 2.13192 -0.00062 0.00085 -0.00170 -0.00103 2.13089 A22 2.24123 0.00193 0.00079 0.00384 0.00457 2.24579 A23 1.90266 -0.00028 0.00049 -0.00243 -0.00199 1.90067 A24 2.13803 -0.00166 -0.00238 -0.00220 -0.00463 2.13339 A25 2.03582 -0.00091 -0.00169 0.00074 -0.00095 2.03487 A26 2.04618 -0.00269 -0.00339 -0.00050 -0.00390 2.04228 A27 1.79466 -0.00109 -0.00264 0.00028 -0.00236 1.79230 A28 1.90134 0.00039 0.00054 0.00087 0.00140 1.90275 A29 1.92211 -0.00019 -0.00106 0.00113 0.00008 1.92218 A30 1.95437 0.00021 0.00112 -0.00109 0.00003 1.95441 A31 1.95478 0.00034 0.00073 -0.00074 0.00000 1.95478 A32 1.93150 0.00025 0.00100 -0.00030 0.00070 1.93220 A33 1.90225 -0.00006 -0.00041 0.00080 0.00040 1.90264 A34 1.92395 -0.00056 -0.00174 0.00102 -0.00071 1.92323 A35 1.79467 -0.00142 -0.00431 0.00160 -0.00269 1.79198 A36 1.93127 0.00062 0.00208 -0.00070 0.00138 1.93265 A37 1.95319 0.00054 0.00231 -0.00199 0.00032 1.95351 A38 1.95360 0.00070 0.00146 -0.00049 0.00098 1.95458 D1 -0.01777 0.00068 0.02108 0.00837 0.02941 0.01164 D2 -1.97752 0.00037 0.02134 0.00360 0.02499 -1.95253 D3 2.09254 0.00044 0.02457 -0.00370 0.02089 2.11343 D4 -3.10722 -0.00002 -0.02598 0.02122 -0.00490 -3.11212 D5 1.21622 -0.00033 -0.02573 0.01646 -0.00932 1.20689 D6 -0.99691 -0.00026 -0.02250 0.00916 -0.01342 -1.01033 D7 0.01832 -0.00069 -0.02179 -0.00861 -0.03036 -0.01203 D8 3.12729 -0.00007 -0.02058 0.07106 0.05042 -3.10548 D9 3.09896 0.00017 0.03331 -0.02343 0.00981 3.10876 D10 -0.07526 0.00079 0.03452 0.05624 0.09058 0.01532 D11 0.01566 -0.00062 -0.01851 -0.00737 -0.02591 -0.01024 D12 -1.98194 -0.00016 -0.01685 -0.00454 -0.02144 -2.00339 D13 2.08470 -0.00018 -0.01503 -0.00618 -0.02121 2.06349 D14 2.01304 -0.00040 -0.01779 -0.00020 -0.01802 1.99502 D15 0.01543 0.00006 -0.01613 0.00264 -0.01355 0.00188 D16 -2.20111 0.00004 -0.01431 0.00099 -0.01332 -2.21443 D17 -2.01957 -0.00022 -0.01382 -0.00257 -0.01641 -2.03598 D18 2.26601 0.00024 -0.01216 0.00026 -0.01195 2.25407 D19 0.04947 0.00022 -0.01033 -0.00139 -0.01171 0.03776 D20 0.43935 0.00054 0.04002 -0.09369 -0.05361 0.38574 D21 -2.75612 0.00017 0.02317 -0.11034 -0.08714 -2.84326 D22 2.18498 -0.00042 0.03717 -0.10167 -0.06452 2.12046 D23 -1.01048 -0.00079 0.02032 -0.11832 -0.09805 -1.10853 D24 -1.82175 0.00019 0.04165 -0.10292 -0.06126 -1.88301 D25 1.26597 -0.00018 0.02480 -0.11957 -0.09479 1.17118 D26 -0.01780 0.00068 0.02113 0.00838 0.02946 0.01166 D27 -3.13115 0.00016 0.02005 -0.06049 -0.04056 3.11148 D28 1.94374 0.00051 0.02324 0.00779 0.03109 1.97483 D29 -1.16961 -0.00001 0.02217 -0.06108 -0.03893 -1.20854 D30 -2.09998 -0.00017 0.02175 0.00543 0.02718 -2.07280 D31 1.06986 -0.00069 0.02067 -0.06344 -0.04284 1.02701 D32 1.93925 -0.00022 -0.01473 0.04985 0.03500 1.97425 D33 -1.28163 0.00109 0.00618 0.07756 0.08362 -1.19801 D34 -2.59692 -0.00037 -0.01410 0.05169 0.03772 -2.55920 D35 0.46538 0.00094 0.00681 0.07940 0.08634 0.55172 D36 -0.30895 -0.00071 -0.01526 0.04833 0.03307 -0.27588 D37 2.75336 0.00060 0.00565 0.07604 0.08169 2.83504 D38 -3.12510 -0.00083 -0.01757 -0.00435 -0.02193 3.13616 D39 -0.05798 0.00045 0.00212 0.02165 0.02378 -0.03420 D40 -3.12895 -0.00001 0.00446 0.00843 0.01285 -3.11611 D41 -0.03741 -0.00022 -0.01100 -0.00681 -0.01776 -0.05517 D42 3.00354 -0.00005 -0.00174 0.00259 0.00085 3.00438 D43 -1.20374 -0.00020 -0.00158 0.00187 0.00029 -1.20345 D44 0.91762 0.00024 -0.00066 0.00276 0.00211 0.91972 D45 -1.21440 -0.00015 -0.00253 0.00456 0.00202 -1.21238 D46 0.90841 0.00023 -0.00132 0.00486 0.00354 0.91195 D47 2.99382 0.00000 -0.00278 0.00565 0.00287 2.99669 Item Value Threshold Converged? Maximum Force 0.004745 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.218854 0.001800 NO RMS Displacement 0.058566 0.001200 NO Predicted change in Energy=-3.630023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273696 -0.375376 0.007678 2 6 0 1.793988 -0.425131 0.149592 3 6 0 1.730420 1.149014 0.082692 4 6 0 0.223051 0.963989 -0.064588 5 1 0 2.326747 -0.862551 -0.721168 6 1 0 2.228354 1.553544 -0.826288 7 1 0 -0.529095 1.712593 -0.145053 8 1 0 -0.412886 -1.189564 0.000853 9 6 0 2.219940 1.928955 1.274028 10 6 0 2.288765 -1.090604 1.403910 11 8 0 3.186951 2.648375 1.331446 12 8 0 1.718426 -1.883312 2.111895 13 8 0 1.374793 1.752575 2.346479 14 8 0 3.606743 -0.740489 1.605032 15 6 0 1.728950 2.444908 3.574794 16 1 0 0.853664 2.271355 4.209756 17 1 0 2.632995 1.991939 3.991248 18 1 0 1.886195 3.509851 3.375224 19 6 0 4.274556 -1.317485 2.761224 20 1 0 3.851472 -0.882406 3.670914 21 1 0 4.157097 -2.405957 2.761288 22 1 0 5.317893 -1.017318 2.610884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527712 0.000000 3 C 2.109843 1.576849 0.000000 4 C 1.342268 2.107931 1.525807 0.000000 5 H 2.232392 1.110581 2.246818 2.862321 0.000000 6 H 2.870003 2.248594 1.112577 2.224636 2.420382 7 H 2.242189 3.170709 2.339849 1.064239 3.888330 8 H 1.065056 2.340251 3.173233 2.246439 2.851989 9 C 3.271306 2.643390 1.505728 2.590486 3.432887 10 C 2.553726 1.503653 2.659559 3.262669 2.137617 11 O 4.402554 3.575411 2.434943 3.683852 4.156895 12 O 2.964599 2.445942 3.648672 3.883342 3.072173 13 O 3.348221 3.121609 2.369702 2.785969 4.141927 14 O 3.714034 2.346026 3.067300 4.140320 2.657912 15 C 4.774524 4.469157 3.724798 4.207844 5.454533 16 H 4.999901 4.963888 4.365891 4.514078 6.025392 17 H 5.199933 4.615678 4.099021 4.828490 5.518040 18 H 5.388460 5.088938 4.054452 4.591271 6.007696 19 C 4.947370 3.710813 4.441934 5.441050 4.015965 20 H 5.145568 4.103907 4.636903 5.525269 4.649254 21 H 5.175561 4.040905 5.069661 5.900748 4.226083 22 H 5.712503 4.338957 4.894355 6.086144 4.480343 6 7 8 9 10 6 H 0.000000 7 H 2.844802 0.000000 8 H 3.896787 2.908145 0.000000 9 C 2.133619 3.101257 4.275266 0.000000 10 C 3.459617 4.265856 3.045863 3.023134 0.000000 11 O 2.602571 4.106669 5.427621 1.206637 3.846030 12 O 4.550267 4.803717 3.079006 3.935342 1.206199 13 O 3.291600 3.135940 4.165806 1.376784 3.131685 14 O 3.615780 5.117183 4.351147 3.026337 1.378440 15 C 4.518126 4.412744 5.529005 2.408486 4.186403 16 H 5.269418 4.603107 5.594370 3.256140 4.608151 17 H 4.854336 5.214003 5.943282 2.749158 4.039169 18 H 4.647248 4.632074 6.225484 2.650593 5.021187 19 C 5.029910 6.379881 5.441335 4.119778 2.416018 20 H 5.365929 6.362782 5.634576 4.038652 2.761288 21 H 5.680528 6.882562 5.475798 4.975538 2.657686 22 H 5.288548 7.016756 6.299505 4.479399 3.261560 11 12 13 14 15 11 O 0.000000 12 O 4.827199 0.000000 13 O 2.262004 3.659616 0.000000 14 O 3.425708 2.264662 3.427348 0.000000 15 C 2.683240 4.568771 1.453791 4.189609 0.000000 16 H 3.724385 4.733930 2.003125 4.840995 1.095182 17 H 2.795053 4.402951 2.084618 3.756112 1.093577 18 H 2.571213 5.541692 2.099492 4.915206 1.094832 19 C 4.353757 2.697329 4.243337 1.454537 4.614933 20 H 4.287320 2.825286 3.851129 2.085162 3.947830 21 H 5.341526 2.577205 5.020624 2.100857 5.485306 22 H 4.428903 3.735652 4.825998 2.004097 5.079039 16 17 18 19 20 16 H 0.000000 17 H 1.814342 0.000000 18 H 1.815609 1.800347 0.000000 19 C 5.165319 3.893581 5.420741 0.000000 20 H 4.384452 3.138338 4.820962 1.093540 0.000000 21 H 5.906605 4.814268 6.366372 1.094791 1.800564 22 H 5.770711 4.262594 5.732017 1.096018 1.814457 21 22 21 H 0.000000 22 H 1.816146 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.063453 -2.433003 -0.459025 2 6 0 -0.563084 -1.422387 0.500146 3 6 0 0.920176 -1.017743 0.850364 4 6 0 1.325498 -2.097836 -0.148235 5 1 0 -1.092692 -1.872250 1.366477 6 1 0 1.184422 -1.253460 1.905086 7 1 0 2.304988 -2.378988 -0.455087 8 1 0 -0.431148 -3.109114 -1.116740 9 6 0 1.356688 0.393764 0.559981 10 6 0 -1.468800 -0.413524 -0.150120 11 8 0 1.654607 1.247377 1.359082 12 8 0 -2.047480 -0.489984 -1.205676 13 8 0 1.419188 0.609599 -0.798343 14 8 0 -1.655371 0.642614 0.715825 15 6 0 1.822287 1.938610 -1.228168 16 1 0 1.935663 1.817311 -2.310690 17 1 0 1.030616 2.649900 -0.976702 18 1 0 2.763899 2.221090 -0.746266 19 6 0 -2.535791 1.712414 0.273032 20 1 0 -2.052656 2.256544 -0.543260 21 1 0 -3.497144 1.300915 -0.051061 22 1 0 -2.636059 2.329438 1.173301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1041131 0.9094009 0.6598100 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8544853749 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 -0.006386 -0.001760 -0.042641 Ang= -4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205609374024 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9948 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 -0.000878009 0.000212521 -0.001087505 2 6 0.000268748 -0.000272423 0.000783840 3 6 0.001511149 0.001132935 -0.001183907 4 6 -0.001775130 -0.000141863 0.002914962 5 1 0.000310556 -0.000384768 -0.000747726 6 1 0.000489875 0.000406785 -0.000217539 7 1 -0.000002306 -0.000099078 -0.001143213 8 1 -0.000123310 0.000080374 -0.000426273 9 6 -0.000663592 -0.000367754 0.001645425 10 6 0.001079852 -0.003257269 0.000865145 11 8 0.000029258 0.000580611 -0.000291612 12 8 0.000763352 0.001320506 0.000352572 13 8 0.000320490 0.000409657 -0.000435765 14 8 -0.000216729 -0.000000971 0.000422235 15 6 0.000386310 0.000211369 -0.000151311 16 1 -0.000187365 -0.000290688 -0.000309366 17 1 0.000189876 -0.000145513 0.000113301 18 1 -0.000060362 0.000014999 -0.000147451 19 6 -0.000690582 0.000102719 -0.000294245 20 1 -0.000118687 0.000189964 0.000077407 21 1 -0.000180101 0.000067866 -0.000334841 22 1 -0.000453290 0.000230020 -0.000404132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257269 RMS 0.000809683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698788 RMS 0.000534295 Search for a local minimum. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -2.80D-04 DEPred=-3.63D-04 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.6971D+00 8.9138D-01 Trust test= 7.71D-01 RLast= 2.97D-01 DXMaxT set to 1.01D+00 ITU= 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00233 0.00293 0.00864 0.01164 Eigenvalues --- 0.01284 0.01292 0.01295 0.01435 0.02981 Eigenvalues --- 0.03246 0.03621 0.03814 0.04715 0.06345 Eigenvalues --- 0.06794 0.07446 0.08000 0.10372 0.10383 Eigenvalues --- 0.11000 0.11007 0.12782 0.13407 0.15923 Eigenvalues --- 0.15969 0.15981 0.15998 0.16010 0.16053 Eigenvalues --- 0.16122 0.19686 0.20224 0.23501 0.24617 Eigenvalues --- 0.25013 0.25059 0.25427 0.25649 0.26849 Eigenvalues --- 0.28484 0.28631 0.32151 0.32429 0.34563 Eigenvalues --- 0.36745 0.36940 0.37220 0.37226 0.37230 Eigenvalues --- 0.37231 0.37233 0.38298 0.39341 0.40980 Eigenvalues --- 0.41472 0.41863 0.61324 0.80494 0.83289 RFO step: Lambda=-4.58379561D-04 EMin= 7.57595990D-04 Quartic linear search produced a step of -0.16227. Iteration 1 RMS(Cart)= 0.06518916 RMS(Int)= 0.00213422 Iteration 2 RMS(Cart)= 0.00283801 RMS(Int)= 0.00013122 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00013119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88696 0.00122 -0.00055 0.00754 0.00687 2.89382 R2 2.53652 -0.00005 0.00038 0.00381 0.00434 2.54086 R3 2.01266 0.00002 0.00006 0.00057 0.00063 2.01329 R4 2.97981 0.00170 -0.00163 0.02031 0.01853 2.99834 R5 2.09869 0.00089 0.00005 0.00211 0.00217 2.10086 R6 2.84149 0.00123 -0.00090 0.00905 0.00815 2.84964 R7 2.88336 0.00155 -0.00040 0.00918 0.00894 2.89229 R8 2.10247 0.00054 -0.00019 0.00345 0.00327 2.10573 R9 2.84541 0.00055 -0.00041 0.00426 0.00386 2.84927 R10 2.01112 0.00002 0.00003 0.00068 0.00071 2.01183 R11 2.28021 0.00036 0.00030 -0.00199 -0.00169 2.27852 R12 2.60174 -0.00115 0.00033 -0.00552 -0.00520 2.59655 R13 2.27938 -0.00102 0.00059 -0.00524 -0.00465 2.27473 R14 2.60487 -0.00151 0.00059 -0.00772 -0.00713 2.59775 R15 2.74727 -0.00044 0.00009 -0.00069 -0.00059 2.74668 R16 2.74868 -0.00166 0.00044 -0.00458 -0.00414 2.74454 R17 2.06959 0.00002 0.00001 0.00088 0.00089 2.07048 R18 2.06656 0.00026 -0.00010 0.00172 0.00162 2.06818 R19 2.06893 0.00003 -0.00007 0.00103 0.00097 2.06990 R20 2.06649 0.00019 -0.00008 0.00154 0.00145 2.06794 R21 2.06885 -0.00005 -0.00003 0.00062 0.00060 2.06945 R22 2.07117 -0.00031 0.00008 -0.00035 -0.00027 2.07091 A1 1.64591 0.00030 -0.00054 0.00352 0.00281 1.64872 A2 2.23599 0.00004 -0.00001 -0.00159 -0.00150 2.23449 A3 2.40110 -0.00035 0.00033 -0.00159 -0.00116 2.39994 A4 1.49415 -0.00018 0.00055 -0.00251 -0.00227 1.49188 A5 2.00135 -0.00019 -0.00132 0.00284 0.00161 2.00296 A6 2.00353 0.00039 0.00090 0.00047 0.00150 2.00503 A7 1.95980 -0.00013 -0.00075 0.00088 0.00021 1.96001 A8 2.08342 0.00006 0.00084 -0.00095 0.00000 2.08342 A9 1.89851 0.00000 -0.00019 -0.00067 -0.00096 1.89755 A10 1.49358 -0.00035 0.00011 -0.00244 -0.00246 1.49112 A11 1.96015 0.00019 -0.00035 0.00065 0.00031 1.96046 A12 2.06056 0.00037 -0.00026 0.01086 0.01069 2.07125 A13 1.99037 0.00025 0.00066 -0.00023 0.00042 1.99079 A14 2.04920 -0.00003 -0.00067 -0.00226 -0.00284 2.04635 A15 1.88870 -0.00036 0.00042 -0.00524 -0.00487 1.88383 A16 1.64941 0.00024 -0.00014 0.00216 0.00141 1.65082 A17 2.39298 -0.00021 0.00029 0.00019 -0.00020 2.39278 A18 2.23980 0.00001 -0.00006 0.00023 -0.00052 2.23928 A19 2.22311 -0.00035 -0.00019 -0.00045 -0.00060 2.22250 A20 1.92878 0.00031 -0.00036 0.00205 0.00173 1.93050 A21 2.13089 0.00003 0.00017 -0.00166 -0.00145 2.12944 A22 2.24579 0.00145 -0.00074 0.00997 0.00917 2.25497 A23 1.90067 -0.00110 0.00032 -0.00450 -0.00424 1.89643 A24 2.13339 -0.00027 0.00075 -0.00406 -0.00337 2.13003 A25 2.03487 -0.00032 0.00015 0.00061 0.00077 2.03564 A26 2.04228 -0.00128 0.00063 -0.00534 -0.00471 2.03757 A27 1.79230 -0.00074 0.00038 -0.00864 -0.00826 1.78404 A28 1.90275 0.00014 -0.00023 0.00194 0.00171 1.90445 A29 1.92218 -0.00011 -0.00001 0.00000 -0.00002 1.92216 A30 1.95441 0.00018 -0.00001 0.00130 0.00129 1.95570 A31 1.95478 0.00028 0.00000 0.00209 0.00208 1.95686 A32 1.93220 0.00019 -0.00011 0.00257 0.00245 1.93465 A33 1.90264 0.00003 -0.00006 0.00028 0.00021 1.90285 A34 1.92323 -0.00043 0.00012 -0.00214 -0.00204 1.92120 A35 1.79198 -0.00083 0.00044 -0.00886 -0.00843 1.78355 A36 1.93265 0.00037 -0.00022 0.00374 0.00351 1.93616 A37 1.95351 0.00030 -0.00005 0.00207 0.00201 1.95552 A38 1.95458 0.00045 -0.00016 0.00386 0.00368 1.95826 D1 0.01164 -0.00038 -0.00477 -0.03293 -0.03772 -0.02607 D2 -1.95253 -0.00013 -0.00405 -0.03304 -0.03706 -1.98959 D3 2.11343 -0.00032 -0.00339 -0.03513 -0.03856 2.07487 D4 -3.11212 -0.00035 0.00080 -0.04920 -0.04835 3.12271 D5 1.20689 -0.00010 0.00151 -0.04930 -0.04770 1.15919 D6 -1.01033 -0.00030 0.00218 -0.05140 -0.04920 -1.05953 D7 -0.01203 0.00039 0.00493 0.03400 0.03906 0.02703 D8 -3.10548 -0.00042 -0.00818 -0.02801 -0.03609 -3.14157 D9 3.10876 0.00037 -0.00159 0.05297 0.05147 -3.12295 D10 0.01532 -0.00045 -0.01470 -0.00903 -0.02369 -0.00837 D11 -0.01024 0.00034 0.00420 0.02899 0.03315 0.02291 D12 -2.00339 0.00019 0.00348 0.03019 0.03369 -1.96970 D13 2.06349 0.00019 0.00344 0.02724 0.03066 2.09416 D14 1.99502 0.00005 0.00292 0.03113 0.03398 2.02900 D15 0.00188 -0.00010 0.00220 0.03232 0.03451 0.03639 D16 -2.21443 -0.00011 0.00216 0.02937 0.03149 -2.18294 D17 -2.03598 -0.00002 0.00266 0.03011 0.03275 -2.00323 D18 2.25407 -0.00017 0.00194 0.03130 0.03328 2.28735 D19 0.03776 -0.00018 0.00190 0.02835 0.03026 0.06802 D20 0.38574 -0.00045 0.00870 -0.09384 -0.08503 0.30070 D21 -2.84326 0.00050 0.01414 -0.07576 -0.06145 -2.90470 D22 2.12046 -0.00039 0.01047 -0.09727 -0.08697 2.03349 D23 -1.10853 0.00055 0.01591 -0.07919 -0.06338 -1.17191 D24 -1.88301 -0.00052 0.00994 -0.09756 -0.08765 -1.97066 D25 1.17118 0.00042 0.01538 -0.07947 -0.06406 1.10712 D26 0.01166 -0.00038 -0.00478 -0.03299 -0.03775 -0.02609 D27 3.11148 0.00032 0.00658 0.02079 0.02745 3.13893 D28 1.97483 -0.00030 -0.00504 -0.03340 -0.03848 1.93634 D29 -1.20854 0.00040 0.00632 0.02038 0.02672 -1.18182 D30 -2.07280 -0.00061 -0.00441 -0.04362 -0.04804 -2.12085 D31 1.02701 0.00009 0.00695 0.01016 0.01716 1.04418 D32 1.97425 0.00042 -0.00568 0.09568 0.09005 2.06430 D33 -1.19801 0.00019 -0.01357 0.09328 0.07975 -1.11827 D34 -2.55920 0.00018 -0.00612 0.09786 0.09169 -2.46751 D35 0.55172 -0.00005 -0.01401 0.09546 0.08139 0.63311 D36 -0.27588 0.00017 -0.00537 0.09047 0.08512 -0.19076 D37 2.83504 -0.00006 -0.01326 0.08806 0.07482 2.90986 D38 3.13616 0.00004 0.00356 -0.01236 -0.00881 3.12735 D39 -0.03420 -0.00018 -0.00386 -0.01460 -0.01845 -0.05265 D40 -3.11611 -0.00068 -0.00208 -0.02892 -0.03091 3.13617 D41 -0.05517 0.00030 0.00288 -0.01138 -0.00859 -0.06376 D42 3.00438 0.00003 -0.00014 0.00395 0.00381 3.00820 D43 -1.20345 -0.00009 -0.00005 0.00183 0.00179 -1.20166 D44 0.91972 0.00016 -0.00034 0.00626 0.00591 0.92563 D45 -1.21238 -0.00007 -0.00033 0.00393 0.00361 -1.20877 D46 0.91195 0.00013 -0.00057 0.00739 0.00681 0.91876 D47 2.99669 0.00000 -0.00047 0.00601 0.00555 3.00224 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.225774 0.001800 NO RMS Displacement 0.065559 0.001200 NO Predicted change in Energy=-2.697521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283824 -0.390870 -0.034761 2 6 0 1.804107 -0.420807 0.146521 3 6 0 1.717731 1.161907 0.075596 4 6 0 0.207832 0.951309 -0.060017 5 1 0 2.366805 -0.851393 -0.710162 6 1 0 2.203355 1.571744 -0.839762 7 1 0 -0.554762 1.687470 -0.159645 8 1 0 -0.385943 -1.216953 -0.098408 9 6 0 2.199210 1.966364 1.256440 10 6 0 2.278641 -1.079413 1.417355 11 8 0 3.099949 2.767648 1.277103 12 8 0 1.683784 -1.816424 2.160284 13 8 0 1.425413 1.711767 2.362961 14 8 0 3.605889 -0.772995 1.602382 15 6 0 1.788196 2.408293 3.586006 16 1 0 0.958256 2.151881 4.253770 17 1 0 2.743998 2.018936 3.950192 18 1 0 1.851229 3.486143 3.401498 19 6 0 4.243037 -1.317069 2.788694 20 1 0 3.832519 -0.820903 3.673458 21 1 0 4.083982 -2.399444 2.837937 22 1 0 5.295660 -1.060286 2.624400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531346 0.000000 3 C 2.116456 1.586655 0.000000 4 C 1.344565 2.115053 1.530535 0.000000 5 H 2.237646 1.111728 2.256566 2.886795 0.000000 6 H 2.860853 2.258852 1.114306 2.230484 2.432099 7 H 2.244620 3.178495 2.344308 1.064617 3.909534 8 H 1.065388 2.343108 3.180362 2.248422 2.843501 9 C 3.300372 2.662069 1.507768 2.594029 3.440257 10 C 2.561646 1.507967 2.671788 3.254951 2.141516 11 O 4.430326 3.622660 2.435683 3.667604 4.193350 12 O 2.968217 2.453052 3.635592 3.842982 3.104393 13 O 3.387238 3.099014 2.370619 2.816314 4.110973 14 O 3.723221 2.343073 3.104845 4.157353 2.624754 15 C 4.817511 4.453552 3.725778 4.232475 5.423782 16 H 5.031098 4.919724 4.360503 4.540184 5.970284 17 H 5.266828 4.615588 4.098807 4.863511 5.486343 18 H 5.412566 5.085406 4.059743 4.594369 5.998815 19 C 4.950264 3.705772 4.459079 5.435399 3.997386 20 H 5.150636 4.088254 4.620441 5.497083 4.622269 21 H 5.169910 4.044324 5.090471 5.886444 4.234875 22 H 5.712947 4.328945 4.923019 6.094145 4.443100 6 7 8 9 10 6 H 0.000000 7 H 2.843091 0.000000 8 H 3.876971 2.909970 0.000000 9 C 2.133028 3.109251 4.318812 0.000000 10 C 3.482654 4.262716 3.068626 3.051058 0.000000 11 O 2.591368 4.072830 5.469966 1.205742 3.936254 12 O 4.555207 4.761347 3.121670 3.923274 1.203738 13 O 3.298824 3.207059 4.232818 1.374034 3.068037 14 O 3.664556 5.144866 4.361710 3.098791 1.374669 15 C 4.523229 4.476488 5.607513 2.406473 4.136143 16 H 5.275501 4.688617 5.665454 3.249365 4.497769 17 H 4.841068 5.280383 6.054641 2.748791 4.028844 18 H 4.666605 4.658943 6.274822 2.651809 4.996379 19 C 5.066679 6.382698 5.456449 4.160043 2.407468 20 H 5.361725 6.342937 5.672676 4.034665 2.751611 21 H 5.729971 6.870685 5.477284 5.011364 2.649489 22 H 5.337636 7.037650 6.302289 4.540917 3.249573 11 12 13 14 15 11 O 0.000000 12 O 4.878447 0.000000 13 O 2.257885 3.543439 0.000000 14 O 3.591369 2.257097 3.392196 0.000000 15 C 2.679714 4.460025 1.453479 4.166457 0.000000 16 H 3.718409 4.544944 1.996771 4.753390 1.095653 17 H 2.798691 4.363234 2.086222 3.748326 1.094435 18 H 2.566824 5.448474 2.099593 4.945291 1.095343 19 C 4.502940 2.682169 4.158617 1.452346 4.532138 20 H 4.376856 2.810306 3.731752 2.083989 3.822906 21 H 5.486653 2.561265 4.918907 2.097738 5.380017 22 H 4.614047 3.719247 4.767750 1.995591 5.025737 16 17 18 19 20 16 H 0.000000 17 H 1.816235 0.000000 18 H 1.817698 1.802997 0.000000 19 C 4.996983 3.837332 5.400659 0.000000 20 H 4.175595 3.053874 4.748696 1.094309 0.000000 21 H 5.699939 4.749184 6.320041 1.095107 1.803640 22 H 5.637901 4.213112 5.756561 1.095877 1.816207 21 22 21 H 0.000000 22 H 1.818544 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.060931 -2.453963 -0.464240 2 6 0 -0.539861 -1.431791 0.504900 3 6 0 0.963140 -1.025398 0.810360 4 6 0 1.332584 -2.085134 -0.230317 5 1 0 -1.046250 -1.872181 1.391222 6 1 0 1.268558 -1.283971 1.850330 7 1 0 2.301808 -2.371983 -0.564580 8 1 0 -0.452332 -3.162659 -1.071993 9 6 0 1.399179 0.391858 0.537187 10 6 0 -1.464393 -0.423376 -0.129375 11 8 0 1.810372 1.197138 1.334845 12 8 0 -2.013256 -0.462296 -1.199991 13 8 0 1.320583 0.671742 -0.805742 14 8 0 -1.684381 0.595945 0.766340 15 6 0 1.695219 2.015370 -1.214292 16 1 0 1.684714 1.936848 -2.307078 17 1 0 0.946699 2.723793 -0.845996 18 1 0 2.689804 2.263289 -0.828141 19 6 0 -2.552611 1.674729 0.328489 20 1 0 -2.044063 2.246882 -0.453516 21 1 0 -3.501255 1.268561 -0.038064 22 1 0 -2.679360 2.257414 1.247923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1006372 0.9099901 0.6576817 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6334196903 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.009935 -0.013159 -0.005662 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205562907206 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9948 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 0.001870090 0.003633321 0.000971514 2 6 -0.001197506 0.002368862 -0.000970088 3 6 -0.000807008 -0.003032904 0.002562062 4 6 0.002371521 -0.003445995 -0.002588762 5 1 -0.000340011 0.000447938 -0.000044710 6 1 -0.000402871 -0.000744099 0.000510070 7 1 0.000229512 -0.000313135 0.000593814 8 1 0.000017000 0.000501268 0.000655400 9 6 -0.002600439 -0.002254265 -0.000542738 10 6 -0.002179023 0.002449669 -0.002705863 11 8 0.002288050 0.001399345 -0.000644467 12 8 -0.001930811 -0.001928062 0.001635744 13 8 -0.000143831 -0.000504343 0.000402096 14 8 0.002086312 0.001579863 -0.000671729 15 6 -0.000071415 0.000146099 0.000233490 16 1 0.000064958 0.000093443 0.000225215 17 1 -0.000256214 0.000136210 -0.000177595 18 1 0.000004040 -0.000293358 -0.000004909 19 6 0.000742485 0.000024848 0.000175318 20 1 0.000065145 -0.000200622 -0.000111678 21 1 0.000065198 0.000143750 0.000099807 22 1 0.000124816 -0.000207834 0.000398010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633321 RMS 0.001379701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004978435 RMS 0.000985425 Search for a local minimum. Step number 14 out of a maximum of 117 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 12 13 14 DE= 4.65D-05 DEPred=-2.70D-04 R=-1.72D-01 Trust test=-1.72D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00100 0.00233 0.00324 0.01054 0.01158 Eigenvalues --- 0.01282 0.01292 0.01295 0.01440 0.02985 Eigenvalues --- 0.03225 0.03575 0.03714 0.04628 0.06321 Eigenvalues --- 0.06730 0.07477 0.08180 0.10370 0.10410 Eigenvalues --- 0.11040 0.11051 0.12821 0.13421 0.15722 Eigenvalues --- 0.15980 0.15992 0.16003 0.16010 0.16035 Eigenvalues --- 0.16219 0.19453 0.20153 0.23267 0.24604 Eigenvalues --- 0.24839 0.25096 0.25151 0.25722 0.27212 Eigenvalues --- 0.28349 0.28589 0.32034 0.32519 0.34831 Eigenvalues --- 0.36770 0.37030 0.37209 0.37227 0.37229 Eigenvalues --- 0.37231 0.37231 0.38258 0.40137 0.40941 Eigenvalues --- 0.41254 0.43131 0.70485 0.80221 0.83291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.56904553D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46091 0.53909 Iteration 1 RMS(Cart)= 0.03340917 RMS(Int)= 0.00043683 Iteration 2 RMS(Cart)= 0.00069877 RMS(Int)= 0.00006619 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89382 -0.00229 -0.00370 0.00050 -0.00313 2.89069 R2 2.54086 -0.00390 -0.00234 -0.00258 -0.00496 2.53590 R3 2.01329 -0.00044 -0.00034 -0.00022 -0.00056 2.01273 R4 2.99834 -0.00498 -0.00999 0.00024 -0.00971 2.98863 R5 2.10086 -0.00031 -0.00117 0.00123 0.00006 2.10092 R6 2.84964 -0.00213 -0.00440 0.00174 -0.00266 2.84699 R7 2.89229 -0.00216 -0.00482 0.00149 -0.00340 2.88889 R8 2.10573 -0.00087 -0.00176 0.00053 -0.00123 2.10451 R9 2.84927 -0.00131 -0.00208 0.00045 -0.00163 2.84764 R10 2.01183 -0.00044 -0.00038 -0.00019 -0.00057 2.01126 R11 2.27852 0.00263 0.00091 0.00162 0.00253 2.28105 R12 2.59655 0.00085 0.00280 -0.00120 0.00160 2.59814 R13 2.27473 0.00314 0.00251 0.00021 0.00272 2.27745 R14 2.59775 0.00326 0.00384 0.00029 0.00413 2.60188 R15 2.74668 0.00021 0.00032 -0.00056 -0.00024 2.74643 R16 2.74454 0.00099 0.00223 -0.00186 0.00037 2.74491 R17 2.07048 0.00007 -0.00048 0.00018 -0.00030 2.07019 R18 2.06818 -0.00033 -0.00087 0.00008 -0.00080 2.06739 R19 2.06990 -0.00029 -0.00052 -0.00028 -0.00080 2.06910 R20 2.06794 -0.00021 -0.00078 0.00012 -0.00066 2.06728 R21 2.06945 -0.00015 -0.00032 -0.00032 -0.00064 2.06881 R22 2.07091 0.00001 0.00014 -0.00055 -0.00041 2.07050 A1 1.64872 -0.00021 -0.00151 0.00082 -0.00085 1.64787 A2 2.23449 0.00035 0.00081 0.00091 0.00174 2.23623 A3 2.39994 -0.00014 0.00062 -0.00182 -0.00117 2.39877 A4 1.49188 0.00026 0.00123 -0.00018 0.00103 1.49291 A5 2.00296 0.00005 -0.00087 -0.00059 -0.00147 2.00149 A6 2.00503 0.00003 -0.00081 0.00346 0.00268 2.00771 A7 1.96001 0.00031 -0.00011 -0.00031 -0.00040 1.95961 A8 2.08342 -0.00130 0.00000 -0.00457 -0.00458 2.07884 A9 1.89755 0.00054 0.00052 0.00166 0.00216 1.89972 A10 1.49112 0.00001 0.00133 -0.00048 0.00072 1.49184 A11 1.96046 -0.00032 -0.00016 -0.00142 -0.00156 1.95890 A12 2.07125 -0.00020 -0.00576 0.00497 -0.00074 2.07051 A13 1.99079 -0.00043 -0.00023 -0.00010 -0.00029 1.99050 A14 2.04635 0.00043 0.00153 -0.00177 -0.00020 2.04615 A15 1.88383 0.00037 0.00263 -0.00099 0.00161 1.88544 A16 1.65082 -0.00003 -0.00076 0.00041 -0.00028 1.65054 A17 2.39278 -0.00001 0.00011 -0.00088 -0.00034 2.39243 A18 2.23928 0.00006 0.00028 0.00022 0.00093 2.24021 A19 2.22250 -0.00103 0.00032 -0.00300 -0.00267 2.21983 A20 1.93050 0.00027 -0.00093 0.00236 0.00143 1.93194 A21 2.12944 0.00077 0.00078 0.00066 0.00144 2.13088 A22 2.25497 0.00023 -0.00495 0.00487 -0.00003 2.25493 A23 1.89643 -0.00157 0.00228 -0.00453 -0.00220 1.89423 A24 2.13003 0.00134 0.00181 0.00047 0.00233 2.13235 A25 2.03564 0.00015 -0.00041 -0.00047 -0.00088 2.03475 A26 2.03757 0.00085 0.00254 -0.00243 0.00011 2.03768 A27 1.78404 0.00045 0.00445 -0.00220 0.00225 1.78629 A28 1.90445 -0.00013 -0.00092 0.00050 -0.00042 1.90403 A29 1.92216 -0.00014 0.00001 -0.00083 -0.00082 1.92135 A30 1.95570 -0.00006 -0.00070 0.00042 -0.00027 1.95543 A31 1.95686 -0.00005 -0.00112 0.00098 -0.00014 1.95672 A32 1.93465 -0.00004 -0.00132 0.00087 -0.00045 1.93419 A33 1.90285 -0.00002 -0.00011 -0.00006 -0.00017 1.90268 A34 1.92120 0.00002 0.00110 -0.00164 -0.00054 1.92065 A35 1.78355 0.00075 0.00454 -0.00145 0.00310 1.78664 A36 1.93616 -0.00021 -0.00189 0.00101 -0.00088 1.93528 A37 1.95552 -0.00020 -0.00108 0.00060 -0.00048 1.95504 A38 1.95826 -0.00026 -0.00199 0.00125 -0.00073 1.95753 D1 -0.02607 0.00070 0.02033 0.01146 0.03182 0.00574 D2 -1.98959 0.00023 0.01998 0.01195 0.03194 -1.95766 D3 2.07487 -0.00062 0.02079 0.00689 0.02768 2.10255 D4 3.12271 0.00071 0.02607 0.02181 0.04790 -3.11257 D5 1.15919 0.00024 0.02571 0.02230 0.04802 1.20722 D6 -1.05953 -0.00061 0.02652 0.01724 0.04377 -1.01576 D7 0.02703 -0.00075 -0.02106 -0.01189 -0.03297 -0.00594 D8 -3.14157 0.00016 0.01946 -0.02255 -0.00313 3.13849 D9 -3.12295 -0.00076 -0.02775 -0.02394 -0.05166 3.10857 D10 -0.00837 0.00015 0.01277 -0.03460 -0.02182 -0.03019 D11 0.02291 -0.00063 -0.01787 -0.01011 -0.02795 -0.00504 D12 -1.96970 -0.00014 -0.01816 -0.00965 -0.02779 -1.99749 D13 2.09416 -0.00017 -0.01653 -0.01140 -0.02792 2.06624 D14 2.02900 -0.00044 -0.01832 -0.01085 -0.02916 1.99984 D15 0.03639 0.00005 -0.01860 -0.01040 -0.02900 0.00739 D16 -2.18294 0.00002 -0.01697 -0.01215 -0.02913 -2.21207 D17 -2.00323 -0.00057 -0.01765 -0.01317 -0.03081 -2.03404 D18 2.28735 -0.00008 -0.01794 -0.01272 -0.03064 2.25670 D19 0.06802 -0.00011 -0.01631 -0.01446 -0.03078 0.03724 D20 0.30070 0.00042 0.04584 -0.01635 0.02952 0.33022 D21 -2.90470 0.00046 0.03312 -0.00182 0.03130 -2.87340 D22 2.03349 0.00003 0.04688 -0.01691 0.02998 2.06347 D23 -1.17191 0.00007 0.03417 -0.00238 0.03176 -1.14015 D24 -1.97066 -0.00015 0.04725 -0.01990 0.02736 -1.94329 D25 1.10712 -0.00012 0.03454 -0.00537 0.02915 1.13627 D26 -0.02609 0.00070 0.02035 0.01148 0.03184 0.00575 D27 3.13893 -0.00009 -0.01480 0.02075 0.00595 -3.13831 D28 1.93634 0.00031 0.02075 0.00969 0.03043 1.96677 D29 -1.18182 -0.00048 -0.01440 0.01896 0.00453 -1.17729 D30 -2.12085 0.00084 0.02590 0.00642 0.03233 -2.08851 D31 1.04418 0.00005 -0.00925 0.01569 0.00644 1.05062 D32 2.06430 -0.00024 -0.04854 0.02470 -0.02379 2.04051 D33 -1.11827 -0.00002 -0.04299 0.02521 -0.01774 -1.13601 D34 -2.46751 -0.00007 -0.04943 0.02602 -0.02345 -2.49096 D35 0.63311 0.00015 -0.04387 0.02652 -0.01740 0.61571 D36 -0.19076 0.00004 -0.04589 0.02340 -0.02249 -0.21325 D37 2.90986 0.00026 -0.04033 0.02390 -0.01644 2.89342 D38 3.12735 0.00009 0.00475 0.00135 0.00609 3.13345 D39 -0.05265 0.00026 0.00995 0.00172 0.01167 -0.04098 D40 3.13617 0.00017 0.01666 -0.00930 0.00732 -3.13970 D41 -0.06376 0.00016 0.00463 0.00419 0.00887 -0.05489 D42 3.00820 0.00005 -0.00206 0.00305 0.00100 3.00919 D43 -1.20166 0.00015 -0.00096 0.00262 0.00166 -1.20000 D44 0.92563 -0.00008 -0.00319 0.00349 0.00031 0.92594 D45 -1.20877 0.00017 -0.00195 0.00345 0.00150 -1.20727 D46 0.91876 -0.00009 -0.00367 0.00362 -0.00005 0.91871 D47 3.00224 0.00003 -0.00299 0.00353 0.00054 3.00278 Item Value Threshold Converged? Maximum Force 0.004978 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.141015 0.001800 NO RMS Displacement 0.033380 0.001200 NO Predicted change in Energy=-1.925164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274283 -0.376095 -0.009566 2 6 0 1.794817 -0.427552 0.149411 3 6 0 1.731678 1.151189 0.080231 4 6 0 0.222586 0.963213 -0.075793 5 1 0 2.337446 -0.865978 -0.716238 6 1 0 2.235145 1.553720 -0.827911 7 1 0 -0.527677 1.709528 -0.189284 8 1 0 -0.413301 -1.189387 -0.023787 9 6 0 2.208470 1.945669 1.268604 10 6 0 2.281671 -1.086871 1.413530 11 8 0 3.135956 2.717315 1.305741 12 8 0 1.697643 -1.835524 2.155742 13 8 0 1.403491 1.718119 2.359714 14 8 0 3.607509 -0.762220 1.593754 15 6 0 1.755914 2.416127 3.584788 16 1 0 0.907248 2.185744 4.238089 17 1 0 2.694402 2.008241 3.971745 18 1 0 1.848296 3.490047 3.392401 19 6 0 4.261154 -1.311250 2.768996 20 1 0 3.848313 -0.833493 3.662336 21 1 0 4.118493 -2.396072 2.805339 22 1 0 5.309174 -1.037564 2.603999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529687 0.000000 3 C 2.112974 1.581517 0.000000 4 C 1.341941 2.111126 1.528736 0.000000 5 H 2.235176 1.111760 2.251729 2.868578 0.000000 6 H 2.870340 2.252662 1.113657 2.228177 2.424433 7 H 2.241710 3.174241 2.342875 1.064313 3.888424 8 H 1.065090 2.342258 3.176483 2.245160 2.854941 9 C 3.281065 2.656291 1.506904 2.591594 3.444066 10 C 2.561252 1.506561 2.662536 3.265081 2.141919 11 O 4.414566 3.609147 2.434465 3.670590 4.191182 12 O 2.973961 2.452997 3.637219 3.871495 3.098004 13 O 3.357727 3.105234 2.371742 2.810003 4.124477 14 O 3.718887 2.341790 3.077439 4.149964 2.638160 15 C 4.786556 4.459803 3.725933 4.226335 5.441435 16 H 5.000623 4.932989 4.363229 4.535738 5.991980 17 H 5.233820 4.620885 4.099422 4.856390 5.510511 18 H 5.384975 5.086004 4.056394 4.588703 6.007923 19 C 4.948743 3.704857 4.437490 5.438385 4.005717 20 H 5.144489 4.089288 4.609836 5.508871 4.632028 21 H 5.175128 4.040853 5.070125 5.896084 4.232590 22 H 5.711251 4.329876 4.894745 6.087509 4.459213 6 7 8 9 10 6 H 0.000000 7 H 2.839948 0.000000 8 H 3.896860 2.905887 0.000000 9 C 2.133005 3.109293 4.286319 0.000000 10 C 3.463949 4.275663 3.056020 3.036884 0.000000 11 O 2.591888 4.083251 5.443086 1.207082 3.900417 12 O 4.547314 4.797770 3.102245 3.917318 1.205175 13 O 3.298428 3.197949 4.175571 1.374879 3.087788 14 O 3.620969 5.136976 4.354976 3.065239 1.376854 15 C 4.521650 4.467403 5.543197 2.406418 4.154730 16 H 5.275141 4.678399 5.594545 3.250947 4.536208 17 H 4.842954 5.271165 5.987229 2.747183 4.036649 18 H 4.659404 4.652307 6.219507 2.650537 5.005190 19 C 5.024987 6.388225 5.446559 4.131852 2.409561 20 H 5.335111 6.360128 5.645840 4.017807 2.752398 21 H 5.687562 6.885537 5.476970 4.986026 2.650482 22 H 5.286058 7.029777 6.298811 4.505255 3.253525 11 12 13 14 15 11 O 0.000000 12 O 4.849700 0.000000 13 O 2.260683 3.571626 0.000000 14 O 3.523134 2.261725 3.405359 0.000000 15 C 2.681285 4.485767 1.453349 4.182644 0.000000 16 H 3.721340 4.596900 1.998305 4.793163 1.095497 17 H 2.793802 4.366455 2.085489 3.763517 1.094014 18 H 2.570863 5.469345 2.098577 4.940824 1.094921 19 C 4.431311 2.687476 4.184593 1.452542 4.564546 20 H 4.320790 2.810565 3.766258 2.083770 3.865770 21 H 5.418570 2.568405 4.949382 2.097264 5.417248 22 H 4.528517 3.725698 4.786212 1.998017 5.051296 16 17 18 19 20 16 H 0.000000 17 H 1.815590 0.000000 18 H 1.817132 1.802022 0.000000 19 C 5.063189 3.862685 5.409526 0.000000 20 H 4.254074 3.082645 4.771366 1.093958 0.000000 21 H 5.775630 4.773522 6.335995 1.094766 1.802524 22 H 5.695342 4.240836 5.753131 1.095661 1.815444 21 22 21 H 0.000000 22 H 1.817636 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.090178 -2.439608 -0.471569 2 6 0 -0.542017 -1.436692 0.495092 3 6 0 0.943839 -1.012637 0.832148 4 6 0 1.350783 -2.084309 -0.179262 5 1 0 -1.057801 -1.894393 1.367152 6 1 0 1.222193 -1.251890 1.883579 7 1 0 2.330823 -2.370958 -0.479456 8 1 0 -0.400995 -3.122215 -1.125185 9 6 0 1.372993 0.403401 0.546799 10 6 0 -1.464430 -0.430823 -0.142957 11 8 0 1.733750 1.231764 1.347245 12 8 0 -2.014237 -0.473935 -1.214545 13 8 0 1.349312 0.655225 -0.804613 14 8 0 -1.679494 0.594263 0.750728 15 6 0 1.732163 1.993151 -1.223664 16 1 0 1.768215 1.895718 -2.314223 17 1 0 0.964958 2.702766 -0.900073 18 1 0 2.707617 2.254918 -0.800794 19 6 0 -2.553231 1.669486 0.314428 20 1 0 -2.052599 2.237385 -0.475257 21 1 0 -3.503545 1.259425 -0.042312 22 1 0 -2.675184 2.258898 1.229958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1013479 0.9110735 0.6607346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8555748471 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.003417 0.006263 -0.001452 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205749770494 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9948 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 0.000754486 0.000087061 0.000254398 2 6 -0.000420096 0.000584715 0.001081459 3 6 0.000111595 -0.000676924 -0.000621623 4 6 0.000429715 -0.000049433 0.000294621 5 1 -0.000244463 0.000146142 -0.000069570 6 1 0.000063331 -0.000085812 0.000202154 7 1 0.000086602 -0.000047733 0.000115193 8 1 0.000022935 0.000039808 -0.000456753 9 6 -0.000596236 -0.000912069 0.000177707 10 6 -0.001325488 0.000500504 -0.000688968 11 8 0.000145431 0.000176033 -0.000314084 12 8 -0.000129693 -0.000199829 0.000094712 13 8 0.000107337 -0.000107023 -0.000374895 14 8 0.000493875 0.000550526 -0.000402804 15 6 0.000045132 0.000132039 0.000194781 16 1 -0.000017440 -0.000008231 0.000107821 17 1 -0.000027348 0.000041691 -0.000022356 18 1 -0.000002140 -0.000042364 0.000021057 19 6 0.000325159 0.000023745 0.000122544 20 1 0.000028662 -0.000060141 0.000057770 21 1 0.000062915 -0.000040740 0.000076926 22 1 0.000085727 -0.000051966 0.000149911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325488 RMS 0.000366609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326290 RMS 0.000283659 Search for a local minimum. Step number 15 out of a maximum of 117 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 12 13 14 15 DE= -1.87D-04 DEPred=-1.93D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4335D-01 Trust test= 9.71D-01 RLast= 1.81D-01 DXMaxT set to 5.43D-01 ITU= 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00100 0.00257 0.00377 0.01074 0.01207 Eigenvalues --- 0.01278 0.01293 0.01297 0.01438 0.03011 Eigenvalues --- 0.03277 0.03616 0.03774 0.04922 0.06323 Eigenvalues --- 0.06634 0.07457 0.08566 0.10377 0.10420 Eigenvalues --- 0.11031 0.11037 0.12826 0.13491 0.15868 Eigenvalues --- 0.15984 0.15993 0.16004 0.16010 0.16108 Eigenvalues --- 0.16290 0.19366 0.20190 0.22455 0.24652 Eigenvalues --- 0.24911 0.25119 0.25437 0.25823 0.27231 Eigenvalues --- 0.28505 0.29139 0.32043 0.32511 0.35453 Eigenvalues --- 0.36848 0.37024 0.37199 0.37226 0.37230 Eigenvalues --- 0.37231 0.37236 0.38475 0.40168 0.40939 Eigenvalues --- 0.41225 0.45406 0.64163 0.80469 0.83639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.62769197D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64825 0.12664 0.22511 Iteration 1 RMS(Cart)= 0.00758699 RMS(Int)= 0.00005295 Iteration 2 RMS(Cart)= 0.00004930 RMS(Int)= 0.00002359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89069 -0.00074 -0.00044 -0.00150 -0.00191 2.88878 R2 2.53590 -0.00026 0.00077 -0.00034 0.00043 2.53633 R3 2.01273 -0.00004 0.00006 -0.00012 -0.00006 2.01266 R4 2.98863 -0.00133 -0.00076 -0.00263 -0.00339 2.98524 R5 2.10092 -0.00012 -0.00051 0.00088 0.00037 2.10129 R6 2.84699 -0.00096 -0.00090 -0.00057 -0.00147 2.84552 R7 2.88889 -0.00059 -0.00082 -0.00005 -0.00090 2.88800 R8 2.10451 -0.00017 -0.00030 0.00018 -0.00012 2.10438 R9 2.84764 -0.00065 -0.00029 -0.00075 -0.00104 2.84659 R10 2.01126 -0.00011 0.00004 -0.00020 -0.00016 2.01110 R11 2.28105 0.00021 -0.00051 0.00155 0.00104 2.28210 R12 2.59814 -0.00012 0.00061 -0.00089 -0.00028 2.59786 R13 2.27745 0.00025 0.00009 0.00035 0.00044 2.27789 R14 2.60188 0.00106 0.00015 0.00214 0.00230 2.60417 R15 2.74643 0.00031 0.00022 0.00023 0.00044 2.74688 R16 2.74491 0.00060 0.00080 0.00005 0.00085 2.74576 R17 2.07019 0.00008 -0.00010 0.00033 0.00023 2.07042 R18 2.06739 -0.00005 -0.00008 -0.00028 -0.00037 2.06702 R19 2.06910 -0.00005 0.00006 -0.00045 -0.00039 2.06871 R20 2.06728 0.00001 -0.00009 -0.00010 -0.00019 2.06709 R21 2.06881 0.00003 0.00009 -0.00032 -0.00023 2.06858 R22 2.07050 0.00005 0.00020 -0.00029 -0.00008 2.07042 A1 1.64787 -0.00017 -0.00033 -0.00036 -0.00071 1.64716 A2 2.23623 0.00015 -0.00028 0.00149 0.00108 2.23731 A3 2.39877 0.00003 0.00067 -0.00059 -0.00005 2.39872 A4 1.49291 0.00022 0.00015 0.00085 0.00104 1.49395 A5 2.00149 -0.00022 0.00015 -0.00335 -0.00321 1.99828 A6 2.00771 0.00012 -0.00128 0.00584 0.00454 2.01225 A7 1.95961 -0.00016 0.00009 -0.00226 -0.00219 1.95742 A8 2.07884 -0.00030 0.00161 -0.00339 -0.00180 2.07704 A9 1.89972 0.00028 -0.00054 0.00171 0.00118 1.90089 A10 1.49184 0.00011 0.00030 -0.00009 0.00021 1.49206 A11 1.95890 0.00012 0.00048 -0.00112 -0.00064 1.95826 A12 2.07051 -0.00034 -0.00214 0.00372 0.00157 2.07208 A13 1.99050 0.00004 0.00001 0.00156 0.00157 1.99207 A14 2.04615 -0.00003 0.00071 -0.00380 -0.00310 2.04306 A15 1.88544 0.00009 0.00053 -0.00013 0.00041 1.88585 A16 1.65054 -0.00016 -0.00022 -0.00039 -0.00053 1.65001 A17 2.39243 0.00011 0.00017 0.00014 0.00036 2.39279 A18 2.24021 0.00005 -0.00021 0.00024 0.00007 2.24029 A19 2.21983 -0.00044 0.00108 -0.00377 -0.00269 2.21714 A20 1.93194 0.00020 -0.00089 0.00298 0.00209 1.93402 A21 2.13088 0.00024 -0.00018 0.00070 0.00052 2.13140 A22 2.25493 0.00030 -0.00205 0.00371 0.00168 2.25661 A23 1.89423 -0.00069 0.00173 -0.00432 -0.00257 1.89166 A24 2.13235 0.00039 -0.00006 0.00083 0.00079 2.13315 A25 2.03475 0.00012 0.00014 0.00017 0.00031 2.03506 A26 2.03768 0.00055 0.00102 -0.00002 0.00100 2.03868 A27 1.78629 0.00011 0.00107 -0.00054 0.00053 1.78682 A28 1.90403 -0.00001 -0.00024 0.00004 -0.00020 1.90384 A29 1.92135 0.00000 0.00029 -0.00062 -0.00033 1.92102 A30 1.95543 -0.00004 -0.00020 0.00005 -0.00015 1.95528 A31 1.95672 -0.00002 -0.00042 0.00072 0.00030 1.95702 A32 1.93419 -0.00003 -0.00039 0.00025 -0.00014 1.93405 A33 1.90268 0.00007 0.00001 0.00007 0.00009 1.90276 A34 1.92065 0.00010 0.00065 -0.00076 -0.00011 1.92054 A35 1.78664 0.00024 0.00081 0.00080 0.00161 1.78825 A36 1.93528 -0.00012 -0.00048 -0.00011 -0.00060 1.93469 A37 1.95504 -0.00012 -0.00028 -0.00027 -0.00056 1.95448 A38 1.95753 -0.00013 -0.00057 0.00031 -0.00026 1.95727 D1 0.00574 -0.00019 -0.00270 0.00037 -0.00233 0.00341 D2 -1.95766 -0.00009 -0.00289 0.00284 -0.00006 -1.95772 D3 2.10255 -0.00039 -0.00106 -0.00195 -0.00299 2.09956 D4 -3.11257 -0.00013 -0.00597 -0.01917 -0.02515 -3.13772 D5 1.20722 -0.00003 -0.00615 -0.01670 -0.02288 1.18434 D6 -1.01576 -0.00033 -0.00432 -0.02149 -0.02581 -1.04157 D7 -0.00594 0.00020 0.00280 -0.00038 0.00241 -0.00353 D8 3.13849 0.00014 0.00923 0.00530 0.01452 -3.13018 D9 3.10857 0.00013 0.00659 0.02240 0.02896 3.13753 D10 -0.03019 0.00007 0.01301 0.02807 0.04106 0.01088 D11 -0.00504 0.00016 0.00237 -0.00033 0.00204 -0.00300 D12 -1.99749 0.00007 0.00219 -0.00187 0.00032 -1.99717 D13 2.06624 0.00012 0.00292 -0.00401 -0.00110 2.06514 D14 1.99984 0.00000 0.00261 -0.00385 -0.00124 1.99860 D15 0.00739 -0.00009 0.00243 -0.00540 -0.00296 0.00443 D16 -2.21207 -0.00004 0.00316 -0.00754 -0.00437 -2.21644 D17 -2.03404 -0.00005 0.00346 -0.00696 -0.00349 -2.03753 D18 2.25670 -0.00015 0.00329 -0.00850 -0.00522 2.25149 D19 0.03724 -0.00009 0.00401 -0.01064 -0.00663 0.03061 D20 0.33022 0.00001 0.00876 -0.00235 0.00639 0.33661 D21 -2.87340 0.00003 0.00282 0.00187 0.00466 -2.86874 D22 2.06347 0.00020 0.00903 0.00056 0.00962 2.07309 D23 -1.14015 0.00022 0.00310 0.00477 0.00789 -1.13226 D24 -1.94329 -0.00004 0.01011 -0.00416 0.00595 -1.93734 D25 1.13627 -0.00002 0.00417 0.00006 0.00422 1.14049 D26 0.00575 -0.00019 -0.00270 0.00037 -0.00233 0.00342 D27 -3.13831 -0.00014 -0.00827 -0.00456 -0.01284 3.13204 D28 1.96677 0.00000 -0.00204 -0.00075 -0.00279 1.96398 D29 -1.17729 0.00004 -0.00761 -0.00568 -0.01330 -1.19058 D30 -2.08851 0.00014 -0.00056 -0.00305 -0.00360 -2.09212 D31 1.05062 0.00019 -0.00613 -0.00798 -0.01411 1.03650 D32 2.04051 0.00010 -0.01190 0.02251 0.01061 2.05112 D33 -1.13601 0.00008 -0.01171 0.01946 0.00775 -1.12826 D34 -2.49096 0.00002 -0.01239 0.02224 0.00985 -2.48111 D35 0.61571 -0.00001 -0.01220 0.01919 0.00699 0.62270 D36 -0.21325 0.00013 -0.01125 0.02103 0.00978 -0.20348 D37 2.89342 0.00010 -0.01106 0.01798 0.00692 2.90034 D38 3.13345 0.00005 -0.00016 0.00182 0.00167 3.13511 D39 -0.04098 0.00001 0.00005 -0.00115 -0.00111 -0.04209 D40 -3.13970 0.00003 0.00438 -0.00328 0.00108 -3.13861 D41 -0.05489 0.00005 -0.00119 0.00072 -0.00045 -0.05534 D42 3.00919 0.00005 -0.00121 0.00462 0.00341 3.01260 D43 -1.20000 0.00006 -0.00099 0.00442 0.00343 -1.19657 D44 0.92594 0.00001 -0.00144 0.00436 0.00292 0.92887 D45 -1.20727 0.00006 -0.00134 0.00506 0.00372 -1.20356 D46 0.91871 0.00002 -0.00152 0.00448 0.00297 0.92168 D47 3.00278 0.00004 -0.00144 0.00493 0.00349 3.00627 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.045529 0.001800 NO RMS Displacement 0.007590 0.001200 NO Predicted change in Energy=-2.998864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270878 -0.374368 -0.011374 2 6 0 1.789733 -0.431208 0.152043 3 6 0 1.734300 1.145960 0.081385 4 6 0 0.224906 0.965460 -0.075879 5 1 0 2.330474 -0.870974 -0.714360 6 1 0 2.242227 1.544611 -0.825905 7 1 0 -0.522653 1.715709 -0.180135 8 1 0 -0.418283 -1.185583 -0.047879 9 6 0 2.209252 1.940926 1.269470 10 6 0 2.276640 -1.088795 1.416117 11 8 0 3.134484 2.716302 1.302938 12 8 0 1.695685 -1.840145 2.158395 13 8 0 1.406395 1.713367 2.361955 14 8 0 3.602655 -0.758859 1.594718 15 6 0 1.758138 2.414774 3.585561 16 1 0 0.912718 2.180476 4.241874 17 1 0 2.699848 2.012647 3.970164 18 1 0 1.844206 3.488691 3.391414 19 6 0 4.261430 -1.305067 2.768969 20 1 0 3.845904 -0.831817 3.663337 21 1 0 4.126042 -2.390739 2.804047 22 1 0 5.307732 -1.024463 2.604986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528679 0.000000 3 C 2.112252 1.579723 0.000000 4 C 1.342167 2.109813 1.528262 0.000000 5 H 2.232206 1.111957 2.248701 2.865932 0.000000 6 H 2.869174 2.250554 1.113593 2.228797 2.419769 7 H 2.242006 3.172810 2.342402 1.064231 3.888015 8 H 1.065056 2.341877 3.175912 2.245320 2.845847 9 C 3.280007 2.655496 1.506352 2.588267 3.443408 10 C 2.563439 1.505783 2.658905 3.264296 2.142260 11 O 4.413603 3.611056 2.432833 3.665000 4.193384 12 O 2.981019 2.453446 3.637621 3.876415 3.097575 13 O 3.358679 3.103202 2.372861 2.810394 4.122675 14 O 3.718616 2.339947 3.067452 4.144075 2.638722 15 C 4.788444 4.459782 3.726889 4.225808 5.441785 16 H 5.002929 4.931203 4.365190 4.537878 5.990461 17 H 5.239310 4.623719 4.099515 4.857200 5.513299 18 H 5.383081 5.085480 4.056693 4.583770 6.008370 19 C 4.951869 3.704216 4.429111 5.435253 4.006321 20 H 5.147191 4.088706 4.604438 5.506683 4.632741 21 H 5.182146 4.041191 5.063749 5.897195 4.232368 22 H 5.712955 4.329572 4.883514 6.081278 4.461578 6 7 8 9 10 6 H 0.000000 7 H 2.844442 0.000000 8 H 3.890706 2.906179 0.000000 9 C 2.132781 3.100868 4.291201 0.000000 10 C 3.458711 4.271920 3.068430 3.034017 0.000000 11 O 2.588620 4.071282 5.447161 1.207635 3.902239 12 O 4.545474 4.799359 3.124894 3.917963 1.205409 13 O 3.299931 3.191153 4.188157 1.374731 3.082864 14 O 3.607791 5.127548 4.364420 3.055519 1.378069 15 C 4.522451 4.457709 5.558891 2.406722 4.153352 16 H 5.277718 4.672308 5.612833 3.251702 4.531370 17 H 4.840532 5.262857 6.008001 2.745828 4.039951 18 H 4.660864 4.636966 6.228679 2.651694 5.004216 19 C 5.012082 6.380419 5.463389 4.122669 2.411716 20 H 5.326583 6.351886 5.664059 4.012148 2.752930 21 H 5.675588 6.883213 5.498798 4.979190 2.653619 22 H 5.269580 7.018463 6.312757 4.491960 3.256542 11 12 13 14 15 11 O 0.000000 12 O 4.854189 0.000000 13 O 2.261346 3.571075 0.000000 14 O 3.518673 2.263503 3.394718 0.000000 15 C 2.682464 4.488323 1.453584 4.175841 0.000000 16 H 3.722996 4.595576 1.999000 4.783606 1.095618 17 H 2.792513 4.374340 2.085407 3.760192 1.093820 18 H 2.573545 5.471645 2.098390 4.935782 1.094714 19 C 4.426134 2.691125 4.174665 1.452995 4.557468 20 H 4.320503 2.811586 3.758025 2.084150 3.860721 21 H 5.414645 2.574229 4.943238 2.097485 5.413934 22 H 4.517926 3.729834 4.772337 1.999618 5.038799 16 17 18 19 20 16 H 0.000000 17 H 1.815441 0.000000 18 H 1.817246 1.801605 0.000000 19 C 5.052952 3.858579 5.404676 0.000000 20 H 4.244077 3.081973 4.769436 1.093857 0.000000 21 H 5.769645 4.773223 6.333993 1.094643 1.801970 22 H 5.680421 4.229515 5.743086 1.095617 1.814982 21 22 21 H 0.000000 22 H 1.817340 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.089470 -2.442355 -0.470881 2 6 0 -0.544701 -1.437703 0.491076 3 6 0 0.938093 -1.012888 0.832221 4 6 0 1.349179 -2.084102 -0.177280 5 1 0 -1.060496 -1.896510 1.362798 6 1 0 1.212138 -1.250305 1.885131 7 1 0 2.330031 -2.362660 -0.482111 8 1 0 -0.398783 -3.141029 -1.109479 9 6 0 1.370226 0.401267 0.544955 10 6 0 -1.464813 -0.429996 -0.145559 11 8 0 1.737985 1.226421 1.346364 12 8 0 -2.019738 -0.471504 -1.214833 13 8 0 1.344210 0.655084 -0.805891 14 8 0 -1.672130 0.596248 0.750497 15 6 0 1.732121 1.991931 -1.224545 16 1 0 1.761449 1.897069 -2.315654 17 1 0 0.970805 2.704851 -0.895022 18 1 0 2.711066 2.247235 -0.806352 19 6 0 -2.543976 1.675953 0.320015 20 1 0 -2.046774 2.240596 -0.474020 21 1 0 -3.498749 1.270397 -0.029523 22 1 0 -2.656894 2.267729 1.235125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1007214 0.9127479 0.6613312 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9288022765 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000506 0.000772 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205769973235 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9948 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 0.000257232 0.000177247 -0.000927377 2 6 0.000157445 0.000041698 0.000598247 3 6 -0.000090103 -0.000018696 -0.000306863 4 6 -0.000078244 -0.000224743 0.000770224 5 1 -0.000026918 -0.000125512 -0.000000668 6 1 0.000004502 0.000050131 0.000128753 7 1 0.000061667 -0.000056893 -0.000275668 8 1 -0.000050557 0.000087829 0.000368052 9 6 0.000336963 0.000091354 0.000268702 10 6 -0.000801704 -0.000187468 -0.000058264 11 8 -0.000393922 -0.000277014 -0.000050080 12 8 0.000359232 0.000356622 -0.000295339 13 8 0.000102233 -0.000136835 -0.000330344 14 8 0.000082513 0.000146647 -0.000047128 15 6 0.000024978 0.000032097 0.000084644 16 1 0.000008444 -0.000010610 -0.000002033 17 1 0.000064906 0.000004523 0.000033399 18 1 -0.000018745 0.000053903 0.000005982 19 6 -0.000035550 0.000077266 -0.000049683 20 1 -0.000010329 -0.000003756 0.000079244 21 1 0.000043717 -0.000079142 0.000012714 22 1 0.000002238 0.000001351 -0.000006515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927377 RMS 0.000246893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577289 RMS 0.000132542 Search for a local minimum. Step number 16 out of a maximum of 117 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 12 13 14 15 16 DE= -2.02D-05 DEPred=-3.00D-05 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 9.1380D-01 2.3586D-01 Trust test= 6.74D-01 RLast= 7.86D-02 DXMaxT set to 5.43D-01 ITU= 1 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00098 0.00208 0.00619 0.01186 0.01190 Eigenvalues --- 0.01288 0.01294 0.01348 0.01440 0.03066 Eigenvalues --- 0.03319 0.03623 0.03775 0.04728 0.06418 Eigenvalues --- 0.06519 0.07469 0.08623 0.10380 0.10420 Eigenvalues --- 0.11024 0.11033 0.12846 0.13516 0.15793 Eigenvalues --- 0.15988 0.15997 0.16004 0.16010 0.16137 Eigenvalues --- 0.16336 0.18735 0.20228 0.21849 0.24664 Eigenvalues --- 0.24872 0.25109 0.25471 0.25842 0.27467 Eigenvalues --- 0.28579 0.29207 0.31965 0.32492 0.35027 Eigenvalues --- 0.36889 0.37039 0.37197 0.37226 0.37230 Eigenvalues --- 0.37231 0.37236 0.38545 0.40175 0.40869 Eigenvalues --- 0.41086 0.44246 0.60968 0.80492 0.86172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.95463225D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89871 0.25072 -0.06137 -0.08806 Iteration 1 RMS(Cart)= 0.00977708 RMS(Int)= 0.00005926 Iteration 2 RMS(Cart)= 0.00006960 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88878 -0.00013 0.00033 -0.00095 -0.00063 2.88815 R2 2.53633 -0.00025 -0.00040 0.00090 0.00050 2.53683 R3 2.01266 -0.00005 -0.00002 -0.00007 -0.00010 2.01257 R4 2.98524 -0.00026 0.00052 -0.00051 0.00000 2.98524 R5 2.10129 0.00004 0.00016 0.00031 0.00047 2.10177 R6 2.84552 -0.00056 0.00047 -0.00165 -0.00118 2.84434 R7 2.88800 -0.00005 0.00037 -0.00052 -0.00014 2.88786 R8 2.10438 -0.00008 0.00012 -0.00029 -0.00018 2.10421 R9 2.84659 -0.00008 0.00020 -0.00012 0.00008 2.84668 R10 2.01110 -0.00006 -0.00001 -0.00013 -0.00014 2.01097 R11 2.28210 -0.00048 0.00012 -0.00016 -0.00003 2.28207 R12 2.59786 -0.00026 -0.00019 -0.00049 -0.00068 2.59718 R13 2.27789 -0.00058 -0.00005 -0.00066 -0.00071 2.27719 R14 2.60417 0.00011 -0.00024 0.00112 0.00088 2.60505 R15 2.74688 0.00016 -0.00013 0.00061 0.00048 2.74736 R16 2.74576 0.00003 -0.00040 0.00058 0.00018 2.74594 R17 2.07042 -0.00001 0.00001 0.00006 0.00007 2.07048 R18 2.06702 0.00007 0.00006 -0.00012 -0.00006 2.06696 R19 2.06871 0.00005 0.00001 -0.00012 -0.00011 2.06860 R20 2.06709 0.00007 0.00005 -0.00003 0.00002 2.06711 R21 2.06858 0.00007 -0.00002 0.00000 -0.00002 2.06856 R22 2.07042 0.00000 -0.00008 -0.00006 -0.00013 2.07028 A1 1.64716 0.00001 0.00019 -0.00009 0.00010 1.64726 A2 2.23731 0.00005 0.00002 0.00043 0.00046 2.23778 A3 2.39872 -0.00006 -0.00027 -0.00035 -0.00061 2.39811 A4 1.49395 0.00002 -0.00015 0.00026 0.00009 1.49404 A5 1.99828 -0.00007 0.00025 -0.00168 -0.00143 1.99686 A6 2.01225 0.00006 0.00007 0.00196 0.00204 2.01430 A7 1.95742 0.00007 0.00018 -0.00001 0.00017 1.95759 A8 2.07704 -0.00015 -0.00050 -0.00003 -0.00053 2.07652 A9 1.90089 0.00005 0.00012 -0.00045 -0.00033 1.90056 A10 1.49206 -0.00002 -0.00013 0.00020 0.00006 1.49212 A11 1.95826 0.00015 -0.00014 0.00014 0.00000 1.95826 A12 2.07208 -0.00023 0.00067 0.00077 0.00144 2.07352 A13 1.99207 0.00002 -0.00016 0.00095 0.00079 1.99286 A14 2.04306 0.00010 0.00003 -0.00159 -0.00156 2.04150 A15 1.88585 -0.00001 -0.00023 -0.00028 -0.00051 1.88534 A16 1.65001 0.00000 0.00014 -0.00036 -0.00026 1.64975 A17 2.39279 -0.00001 -0.00011 0.00044 0.00030 2.39309 A18 2.24029 0.00001 0.00009 0.00001 0.00005 2.24034 A19 2.21714 -0.00002 -0.00018 -0.00146 -0.00164 2.21550 A20 1.93402 -0.00002 0.00015 0.00149 0.00164 1.93566 A21 2.13140 0.00004 0.00004 -0.00006 -0.00003 2.13137 A22 2.25661 0.00025 0.00063 0.00094 0.00156 2.25817 A23 1.89166 -0.00027 -0.00044 -0.00049 -0.00094 1.89072 A24 2.13315 0.00002 -0.00003 -0.00059 -0.00063 2.13252 A25 2.03506 -0.00006 -0.00010 -0.00016 -0.00025 2.03481 A26 2.03868 0.00007 -0.00050 0.00063 0.00014 2.03882 A27 1.78682 -0.00002 -0.00044 0.00046 0.00002 1.78683 A28 1.90384 0.00004 0.00011 0.00008 0.00019 1.90402 A29 1.92102 0.00001 -0.00009 -0.00013 -0.00022 1.92080 A30 1.95528 -0.00001 0.00009 -0.00015 -0.00006 1.95522 A31 1.95702 -0.00001 0.00013 -0.00002 0.00011 1.95713 A32 1.93405 -0.00001 0.00016 -0.00019 -0.00002 1.93403 A33 1.90276 0.00007 -0.00002 0.00040 0.00038 1.90314 A34 1.92054 0.00005 -0.00025 0.00024 -0.00001 1.92054 A35 1.78825 -0.00004 -0.00044 0.00084 0.00039 1.78865 A36 1.93469 -0.00002 0.00024 -0.00042 -0.00018 1.93451 A37 1.95448 -0.00001 0.00016 -0.00041 -0.00024 1.95424 A38 1.95727 -0.00004 0.00024 -0.00051 -0.00027 1.95700 D1 0.00341 -0.00009 0.00167 -0.00067 0.00100 0.00441 D2 -1.95772 -0.00017 0.00151 -0.00061 0.00091 -1.95681 D3 2.09956 -0.00024 0.00104 -0.00021 0.00083 2.10039 D4 -3.13772 0.00013 0.00545 0.00377 0.00922 -3.12850 D5 1.18434 0.00005 0.00529 0.00384 0.00913 1.19347 D6 -1.04157 -0.00002 0.00482 0.00423 0.00905 -1.03252 D7 -0.00353 0.00009 -0.00173 0.00070 -0.00103 -0.00456 D8 -3.13018 0.00005 -0.00512 -0.00626 -0.01138 -3.14156 D9 3.13753 -0.00016 -0.00612 -0.00446 -0.01058 3.12695 D10 0.01088 -0.00021 -0.00951 -0.01142 -0.02093 -0.01005 D11 -0.00300 0.00008 -0.00146 0.00059 -0.00087 -0.00387 D12 -1.99717 0.00005 -0.00122 -0.00054 -0.00175 -1.99892 D13 2.06514 0.00014 -0.00136 -0.00098 -0.00234 2.06280 D14 1.99860 0.00002 -0.00124 -0.00112 -0.00237 1.99624 D15 0.00443 0.00000 -0.00099 -0.00225 -0.00325 0.00119 D16 -2.21644 0.00008 -0.00114 -0.00270 -0.00384 -2.22028 D17 -2.03753 0.00003 -0.00137 -0.00183 -0.00319 -2.04072 D18 2.25149 0.00000 -0.00112 -0.00295 -0.00407 2.24741 D19 0.03061 0.00008 -0.00126 -0.00340 -0.00466 0.02595 D20 0.33661 0.00003 -0.00372 0.00799 0.00427 0.34089 D21 -2.86874 0.00010 -0.00121 0.00527 0.00408 -2.86466 D22 2.07309 0.00000 -0.00415 0.00956 0.00540 2.07848 D23 -1.13226 0.00007 -0.00163 0.00684 0.00520 -1.12706 D24 -1.93734 0.00002 -0.00423 0.00907 0.00483 -1.93251 D25 1.14049 0.00009 -0.00171 0.00635 0.00464 1.14513 D26 0.00342 -0.00009 0.00167 -0.00067 0.00099 0.00441 D27 3.13204 -0.00005 0.00461 0.00537 0.00998 -3.14117 D28 1.96398 0.00006 0.00144 -0.00034 0.00110 1.96508 D29 -1.19058 0.00010 0.00438 0.00571 0.01009 -1.18050 D30 -2.09212 0.00016 0.00097 -0.00133 -0.00037 -2.09248 D31 1.03650 0.00020 0.00390 0.00472 0.00862 1.04512 D32 2.05112 0.00008 0.00330 0.01491 0.01821 2.06933 D33 -1.12826 0.00013 0.00359 0.01376 0.01735 -1.11091 D34 -2.48111 -0.00003 0.00357 0.01460 0.01817 -2.46294 D35 0.62270 0.00003 0.00386 0.01345 0.01731 0.64001 D36 -0.20348 0.00008 0.00314 0.01431 0.01746 -0.18602 D37 2.90034 0.00013 0.00343 0.01316 0.01659 2.91693 D38 3.13511 0.00000 -0.00003 0.00080 0.00077 3.13588 D39 -0.04209 0.00005 0.00023 -0.00032 -0.00009 -0.04218 D40 -3.13861 -0.00001 -0.00174 0.00245 0.00072 -3.13789 D41 -0.05534 0.00006 0.00061 0.00003 0.00064 -0.05470 D42 3.01260 0.00003 0.00014 0.00408 0.00422 3.01682 D43 -1.19657 0.00003 0.00006 0.00418 0.00424 -1.19233 D44 0.92887 0.00005 0.00027 0.00392 0.00419 0.93306 D45 -1.20356 0.00002 0.00017 0.00405 0.00421 -1.19934 D46 0.92168 0.00006 0.00029 0.00393 0.00423 0.92590 D47 3.00627 0.00002 0.00022 0.00390 0.00412 3.01039 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.041356 0.001800 NO RMS Displacement 0.009773 0.001200 NO Predicted change in Energy=-9.540415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269039 -0.372100 -0.013509 2 6 0 1.787114 -0.432508 0.152725 3 6 0 1.735900 1.144704 0.079877 4 6 0 0.226543 0.967950 -0.081235 5 1 0 2.327068 -0.875181 -0.713008 6 1 0 2.248029 1.540890 -0.826015 7 1 0 -0.517835 1.719610 -0.196750 8 1 0 -0.423247 -1.180884 -0.042585 9 6 0 2.207430 1.941844 1.267924 10 6 0 2.272770 -1.088646 1.417290 11 8 0 3.123476 2.728203 1.296925 12 8 0 1.693648 -1.840920 2.159457 13 8 0 1.414222 1.703259 2.364642 14 8 0 3.598266 -0.755396 1.597164 15 6 0 1.765384 2.407362 3.587168 16 1 0 0.929149 2.158591 4.249951 17 1 0 2.716315 2.019075 3.963115 18 1 0 1.833270 3.482813 3.394646 19 6 0 4.257572 -1.300192 2.771891 20 1 0 3.837422 -0.831507 3.666514 21 1 0 4.128546 -2.386710 2.804378 22 1 0 5.302631 -1.013351 2.611275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528344 0.000000 3 C 2.112131 1.579723 0.000000 4 C 1.342433 2.109835 1.528188 0.000000 5 H 2.231115 1.112207 2.249018 2.865044 0.000000 6 H 2.869861 2.250483 1.113499 2.229207 2.420004 7 H 2.242320 3.172780 2.342298 1.064159 3.884963 8 H 1.065005 2.341774 3.175732 2.245264 2.847306 9 C 3.279294 2.656668 1.506397 2.587009 3.445873 10 C 2.564286 1.505159 2.657960 3.265304 2.141655 11 O 4.413267 3.617340 2.431880 3.659240 4.202199 12 O 2.984748 2.453433 3.638734 3.881089 3.095954 13 O 3.357701 3.097277 2.373945 2.816661 4.117472 14 O 3.718190 2.339002 3.062833 4.141916 2.639544 15 C 4.788458 4.456539 3.727770 4.230500 5.438943 16 H 5.001722 4.923124 4.366730 4.546477 5.982383 17 H 5.245990 4.625229 4.099424 4.864217 5.513108 18 H 5.377982 5.083494 4.057577 4.581251 6.009057 19 C 4.952596 3.703522 4.425301 5.434520 4.006496 20 H 5.146550 4.087747 4.602800 5.506552 4.632849 21 H 5.186033 4.041346 5.061476 5.899673 4.231082 22 H 5.712946 4.329054 4.877166 6.077980 4.463623 6 7 8 9 10 6 H 0.000000 7 H 2.842168 0.000000 8 H 3.893268 2.906129 0.000000 9 C 2.132368 3.101891 4.288278 0.000000 10 C 3.456514 4.275383 3.067286 3.034872 0.000000 11 O 2.585148 4.062938 5.445593 1.207618 3.912355 12 O 4.545000 4.808299 3.125040 3.920218 1.205035 13 O 3.301801 3.208402 4.182023 1.374370 3.070718 14 O 3.601093 5.126994 4.363758 3.052528 1.378532 15 C 4.523263 4.472598 5.553442 2.406451 4.145828 16 H 5.280760 4.696767 5.604188 3.251686 4.513738 17 H 4.835671 5.277678 6.011840 2.743899 4.041768 18 H 4.664447 4.640550 6.217434 2.652833 5.000133 19 C 5.005492 6.382520 5.463110 4.120170 2.412289 20 H 5.323275 6.356199 5.659750 4.012678 2.751956 21 H 5.669404 6.888940 5.502548 4.978731 2.655728 22 H 5.260201 7.016546 6.313218 4.485314 3.257504 11 12 13 14 15 11 O 0.000000 12 O 4.864694 0.000000 13 O 2.260991 3.561093 0.000000 14 O 3.528602 2.263207 3.376989 0.000000 15 C 2.681896 4.482344 1.453839 4.162044 0.000000 16 H 3.722887 4.577194 1.999253 4.759494 1.095653 17 H 2.788765 4.381620 2.085738 3.751433 1.093789 18 H 2.575752 5.466929 2.098409 4.930371 1.094654 19 C 4.437304 2.690943 4.155865 1.453090 4.541106 20 H 4.335459 2.808185 3.740562 2.084513 3.845765 21 H 5.426317 2.577313 4.928363 2.097558 5.401891 22 H 4.524982 3.730117 4.749792 1.999956 5.016549 16 17 18 19 20 16 H 0.000000 17 H 1.815407 0.000000 18 H 1.817290 1.801515 0.000000 19 C 5.022573 3.848639 5.398352 0.000000 20 H 4.211785 3.077445 4.764860 1.093866 0.000000 21 H 5.743307 4.769487 6.329929 1.094634 1.801856 22 H 5.645690 4.208576 5.732855 1.095547 1.814782 21 22 21 H 0.000000 22 H 1.817107 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.097390 -2.442558 -0.474574 2 6 0 -0.539041 -1.441161 0.488751 3 6 0 0.942602 -1.011363 0.828650 4 6 0 1.356508 -2.081086 -0.181168 5 1 0 -1.052027 -1.904052 1.360290 6 1 0 1.218021 -1.247049 1.881492 7 1 0 2.338253 -2.361960 -0.480704 8 1 0 -0.388867 -3.137229 -1.118953 9 6 0 1.372286 0.403312 0.540035 10 6 0 -1.463363 -0.435157 -0.142985 11 8 0 1.754970 1.223060 1.339977 12 8 0 -2.024349 -0.475835 -1.208700 13 8 0 1.325343 0.664663 -0.808440 14 8 0 -1.666882 0.590558 0.755257 15 6 0 1.710017 2.003204 -1.225549 16 1 0 1.717402 1.915849 -2.317690 17 1 0 0.958207 2.716716 -0.876185 18 1 0 2.697945 2.251803 -0.824969 19 6 0 -2.542956 1.669381 0.330867 20 1 0 -2.053545 2.232954 -0.468761 21 1 0 -3.500817 1.263002 -0.009105 22 1 0 -2.647889 2.262963 1.245674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1005467 0.9144363 0.6616329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0075240433 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000950 -0.002309 -0.001515 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205782396228 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9948 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 -0.000004357 0.000529156 -0.000282904 2 6 0.000166733 0.000176102 0.000361780 3 6 -0.000123850 -0.000055435 -0.000348292 4 6 0.000004090 -0.000566214 0.000155615 5 1 -0.000014583 -0.000055937 0.000035097 6 1 0.000003556 0.000067893 0.000062381 7 1 0.000001902 -0.000050328 0.000020625 8 1 -0.000026275 0.000028390 0.000073205 9 6 0.000383482 0.000107961 0.000087069 10 6 -0.000223747 -0.000005678 -0.000002462 11 8 -0.000210982 -0.000169108 0.000002542 12 8 0.000005194 0.000017353 -0.000023939 13 8 -0.000029748 -0.000146459 -0.000104252 14 8 0.000137573 0.000057651 0.000033913 15 6 -0.000011958 -0.000047230 0.000042953 16 1 0.000009564 -0.000007879 -0.000041179 17 1 0.000085379 -0.000001997 0.000026769 18 1 -0.000027366 0.000066182 -0.000010935 19 6 -0.000114908 0.000097315 -0.000078760 20 1 -0.000036672 0.000002019 0.000062169 21 1 0.000018787 -0.000065741 -0.000016266 22 1 0.000008187 0.000021981 -0.000055130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566214 RMS 0.000149046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503706 RMS 0.000099340 Search for a local minimum. Step number 17 out of a maximum of 117 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 12 13 14 15 16 17 DE= -1.24D-05 DEPred=-9.54D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 9.1380D-01 1.7525D-01 Trust test= 1.30D+00 RLast= 5.84D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00099 0.00150 0.00679 0.01135 0.01204 Eigenvalues --- 0.01233 0.01290 0.01294 0.01433 0.03114 Eigenvalues --- 0.03282 0.03618 0.03804 0.04892 0.06434 Eigenvalues --- 0.06699 0.07472 0.09211 0.10378 0.10431 Eigenvalues --- 0.11001 0.11036 0.11909 0.13519 0.15705 Eigenvalues --- 0.15989 0.16000 0.16010 0.16011 0.16144 Eigenvalues --- 0.16462 0.18416 0.20239 0.22549 0.24653 Eigenvalues --- 0.24834 0.25103 0.25563 0.25858 0.27499 Eigenvalues --- 0.28491 0.30063 0.31923 0.32547 0.34761 Eigenvalues --- 0.36915 0.37046 0.37201 0.37228 0.37230 Eigenvalues --- 0.37235 0.37245 0.38077 0.39818 0.40830 Eigenvalues --- 0.41093 0.45121 0.59154 0.80853 0.85039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.32055640D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46336 -0.33467 -0.08083 -0.00596 -0.04191 Iteration 1 RMS(Cart)= 0.01376241 RMS(Int)= 0.00010659 Iteration 2 RMS(Cart)= 0.00011752 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88815 0.00002 -0.00040 0.00015 -0.00025 2.88790 R2 2.53683 -0.00050 0.00023 -0.00087 -0.00064 2.53620 R3 2.01257 -0.00001 -0.00005 0.00004 -0.00001 2.01256 R4 2.98524 -0.00030 -0.00012 0.00000 -0.00013 2.98512 R5 2.10177 -0.00001 0.00036 0.00013 0.00049 2.10226 R6 2.84434 -0.00019 -0.00052 -0.00023 -0.00075 2.84359 R7 2.88786 0.00002 0.00003 0.00013 0.00016 2.88802 R8 2.10421 -0.00002 -0.00002 -0.00024 -0.00026 2.10395 R9 2.84668 -0.00004 -0.00001 0.00041 0.00040 2.84708 R10 2.01097 -0.00004 -0.00008 -0.00007 -0.00015 2.01082 R11 2.28207 -0.00027 0.00017 0.00002 0.00019 2.28226 R12 2.59718 -0.00006 -0.00049 0.00020 -0.00029 2.59689 R13 2.27719 -0.00003 -0.00034 0.00020 -0.00014 2.27705 R14 2.60505 0.00003 0.00060 0.00067 0.00127 2.60632 R15 2.74736 0.00003 0.00024 0.00009 0.00034 2.74769 R16 2.74594 -0.00015 0.00004 -0.00055 -0.00051 2.74543 R17 2.07048 -0.00003 0.00008 -0.00017 -0.00009 2.07040 R18 2.06696 0.00008 -0.00004 0.00009 0.00005 2.06701 R19 2.06860 0.00007 -0.00010 0.00004 -0.00006 2.06854 R20 2.06711 0.00007 0.00001 0.00005 0.00007 2.06717 R21 2.06856 0.00006 -0.00004 0.00005 0.00000 2.06856 R22 2.07028 0.00002 -0.00010 -0.00006 -0.00016 2.07012 A1 1.64726 0.00002 0.00003 0.00018 0.00021 1.64747 A2 2.23778 0.00002 0.00037 0.00012 0.00048 2.23826 A3 2.39811 -0.00004 -0.00039 -0.00032 -0.00073 2.39738 A4 1.49404 -0.00002 0.00013 -0.00018 -0.00005 1.49399 A5 1.99686 -0.00003 -0.00108 -0.00049 -0.00157 1.99529 A6 2.01430 0.00003 0.00172 0.00012 0.00184 2.01614 A7 1.95759 0.00002 -0.00021 0.00011 -0.00011 1.95749 A8 2.07652 -0.00005 -0.00069 0.00116 0.00047 2.07698 A9 1.90056 0.00004 0.00006 -0.00060 -0.00054 1.90002 A10 1.49212 -0.00005 -0.00001 -0.00011 -0.00013 1.49199 A11 1.95826 0.00017 -0.00014 0.00106 0.00091 1.95918 A12 2.07352 -0.00026 0.00128 -0.00093 0.00036 2.07387 A13 1.99286 0.00003 0.00057 0.00068 0.00125 1.99411 A14 2.04150 0.00011 -0.00125 -0.00047 -0.00171 2.03978 A15 1.88534 0.00000 -0.00031 -0.00013 -0.00044 1.88489 A16 1.64975 0.00005 -0.00014 0.00012 -0.00003 1.64972 A17 2.39309 -0.00006 0.00016 -0.00008 0.00005 2.39314 A18 2.24034 0.00001 0.00006 -0.00005 -0.00002 2.24032 A19 2.21550 0.00011 -0.00126 -0.00026 -0.00152 2.21398 A20 1.93566 -0.00019 0.00117 -0.00004 0.00113 1.93679 A21 2.13137 0.00008 0.00006 0.00031 0.00037 2.13174 A22 2.25817 0.00006 0.00132 0.00020 0.00152 2.25969 A23 1.89072 -0.00015 -0.00105 0.00010 -0.00096 1.88976 A24 2.13252 0.00009 -0.00022 -0.00027 -0.00049 2.13203 A25 2.03481 -0.00004 -0.00009 -0.00039 -0.00047 2.03433 A26 2.03882 -0.00004 0.00000 -0.00043 -0.00043 2.03839 A27 1.78683 -0.00005 -0.00016 -0.00022 -0.00039 1.78645 A28 1.90402 0.00004 0.00011 0.00029 0.00040 1.90442 A29 1.92080 -0.00001 -0.00018 -0.00039 -0.00058 1.92022 A30 1.95522 0.00002 -0.00001 0.00027 0.00026 1.95548 A31 1.95713 0.00000 0.00017 -0.00005 0.00012 1.95724 A32 1.93403 0.00000 0.00005 0.00009 0.00014 1.93417 A33 1.90314 0.00004 0.00019 0.00034 0.00053 1.90367 A34 1.92054 0.00000 -0.00013 -0.00026 -0.00039 1.92015 A35 1.78865 -0.00010 0.00018 -0.00040 -0.00021 1.78843 A36 1.93451 0.00001 -0.00006 0.00009 0.00004 1.93454 A37 1.95424 0.00004 -0.00012 0.00034 0.00022 1.95446 A38 1.95700 0.00000 -0.00004 -0.00015 -0.00019 1.95681 D1 0.00441 -0.00008 0.00010 -0.00094 -0.00084 0.00357 D2 -1.95681 -0.00009 0.00039 -0.00093 -0.00054 -1.95735 D3 2.10039 -0.00014 -0.00029 0.00029 0.00000 2.10039 D4 -3.12850 0.00004 0.00130 0.00089 0.00219 -3.12631 D5 1.19347 0.00003 0.00159 0.00090 0.00249 1.19596 D6 -1.03252 -0.00002 0.00091 0.00213 0.00303 -1.02948 D7 -0.00456 0.00009 -0.00011 0.00098 0.00087 -0.00369 D8 -3.14156 0.00013 -0.00507 0.00298 -0.00209 3.13954 D9 3.12695 -0.00005 -0.00149 -0.00115 -0.00263 3.12432 D10 -0.01005 -0.00001 -0.00645 0.00085 -0.00560 -0.01564 D11 -0.00387 0.00007 -0.00009 0.00083 0.00074 -0.00313 D12 -1.99892 0.00005 -0.00069 0.00003 -0.00066 -1.99958 D13 2.06280 0.00012 -0.00128 0.00003 -0.00125 2.06155 D14 1.99624 0.00003 -0.00123 0.00024 -0.00099 1.99524 D15 0.00119 0.00001 -0.00183 -0.00056 -0.00239 -0.00120 D16 -2.22028 0.00008 -0.00241 -0.00056 -0.00298 -2.22326 D17 -2.04072 0.00007 -0.00203 0.00057 -0.00146 -2.04218 D18 2.24741 0.00004 -0.00263 -0.00023 -0.00285 2.24456 D19 0.02595 0.00011 -0.00322 -0.00023 -0.00345 0.02250 D20 0.34089 0.00003 0.00065 0.00615 0.00680 0.34769 D21 -2.86466 0.00009 0.00141 0.00658 0.00799 -2.85667 D22 2.07848 -0.00001 0.00153 0.00666 0.00819 2.08667 D23 -1.12706 0.00005 0.00229 0.00709 0.00938 -1.11768 D24 -1.93251 0.00002 0.00064 0.00727 0.00791 -1.92460 D25 1.14513 0.00007 0.00140 0.00770 0.00911 1.15424 D26 0.00441 -0.00008 0.00010 -0.00095 -0.00084 0.00357 D27 -3.14117 -0.00012 0.00441 -0.00268 0.00173 -3.13944 D28 1.96508 0.00009 -0.00001 0.00023 0.00023 1.96531 D29 -1.18050 0.00005 0.00430 -0.00150 0.00280 -1.17770 D30 -2.09248 0.00022 -0.00110 0.00027 -0.00083 -2.09331 D31 1.04512 0.00018 0.00321 -0.00147 0.00174 1.04686 D32 2.06933 0.00008 0.01244 0.00867 0.02111 2.09044 D33 -1.11091 0.00015 0.01153 0.00916 0.02069 -1.09022 D34 -2.46294 -0.00007 0.01241 0.00765 0.02005 -2.44289 D35 0.64001 0.00000 0.01150 0.00813 0.01963 0.65964 D36 -0.18602 0.00006 0.01184 0.00809 0.01992 -0.16610 D37 2.91693 0.00013 0.01093 0.00858 0.01950 2.93643 D38 3.13588 -0.00002 0.00049 0.00089 0.00139 3.13727 D39 -0.04218 0.00005 -0.00040 0.00134 0.00094 -0.04124 D40 -3.13789 -0.00001 -0.00047 0.00073 0.00026 -3.13764 D41 -0.05470 0.00004 0.00030 0.00114 0.00144 -0.05326 D42 3.01682 0.00002 0.00260 0.00448 0.00708 3.02391 D43 -1.19233 0.00003 0.00256 0.00480 0.00736 -1.18497 D44 0.93306 0.00006 0.00258 0.00484 0.00742 0.94048 D45 -1.19934 0.00002 0.00265 0.00437 0.00702 -1.19232 D46 0.92590 0.00006 0.00262 0.00454 0.00716 0.93307 D47 3.01039 0.00001 0.00262 0.00403 0.00665 3.01703 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.058743 0.001800 NO RMS Displacement 0.013767 0.001200 NO Predicted change in Energy=-5.610829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266675 -0.369513 -0.016764 2 6 0 1.784101 -0.433676 0.152723 3 6 0 1.737249 1.143437 0.076366 4 6 0 0.227567 0.970207 -0.086361 5 1 0 2.323268 -0.879748 -0.712091 6 1 0 2.252591 1.537230 -0.828580 7 1 0 -0.514486 1.723415 -0.205932 8 1 0 -0.428325 -1.176030 -0.043771 9 6 0 2.206884 1.942441 1.264180 10 6 0 2.267880 -1.088793 1.418064 11 8 0 3.112301 2.741354 1.287522 12 8 0 1.690710 -1.844019 2.158634 13 8 0 1.426435 1.689574 2.366645 14 8 0 3.591606 -0.748330 1.602560 15 6 0 1.777911 2.396127 3.587879 16 1 0 0.954869 2.127505 4.259295 17 1 0 2.741193 2.026446 3.950993 18 1 0 1.820964 3.473371 3.398424 19 6 0 4.249582 -1.291125 2.778624 20 1 0 3.819245 -0.831430 3.673113 21 1 0 4.132173 -2.379125 2.805014 22 1 0 5.292318 -0.992416 2.625303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528209 0.000000 3 C 2.111937 1.579655 0.000000 4 C 1.342097 2.109703 1.528275 0.000000 5 H 2.230111 1.112468 2.249079 2.864583 0.000000 6 H 2.870292 2.250980 1.113363 2.230050 2.420815 7 H 2.241952 3.172566 2.342302 1.064079 3.884006 8 H 1.064999 2.341906 3.175542 2.244625 2.847051 9 C 3.278774 2.657069 1.506609 2.585903 3.447310 10 C 2.565330 1.504762 2.657926 3.265831 2.141105 11 O 4.413189 3.623907 2.431256 3.653245 4.211105 12 O 2.989047 2.453868 3.641826 3.885956 3.093705 13 O 3.356415 3.088295 2.374921 2.823474 4.109056 14 O 3.717644 2.338399 3.057235 4.137943 2.642643 15 C 4.788116 4.450631 3.728486 4.235191 5.433094 16 H 4.999340 4.910317 4.367769 4.555549 5.969152 17 H 5.254233 4.625482 4.098823 4.871774 5.510443 18 H 5.370948 5.079464 4.058531 4.576950 6.008185 19 C 4.952486 3.702591 4.420533 5.431240 4.008119 20 H 5.142890 4.085727 4.601239 5.502698 4.633606 21 H 5.190669 4.041394 5.058619 5.901188 4.229693 22 H 5.711884 4.328214 4.868004 6.070973 4.468351 6 7 8 9 10 6 H 0.000000 7 H 2.842371 0.000000 8 H 3.894228 2.905254 0.000000 9 C 2.132120 3.100816 4.287181 0.000000 10 C 3.455957 4.276381 3.068239 3.035750 0.000000 11 O 2.582035 4.052183 5.445573 1.207719 3.924297 12 O 4.546647 4.814629 3.128435 3.924763 1.204963 13 O 3.303817 3.222805 4.178747 1.374216 3.054040 14 O 3.595440 5.122515 4.364994 3.045029 1.379204 15 C 4.524173 4.483372 5.551276 2.406122 4.134348 16 H 5.283842 4.718108 5.598477 3.251539 4.487891 17 H 4.829326 5.288790 6.021614 2.740713 4.042829 18 H 4.669316 4.637678 6.206846 2.654746 4.993486 19 C 4.999949 6.378979 5.464612 4.113649 2.412303 20 H 5.322612 6.352594 5.654718 4.012110 2.749221 21 H 5.663362 6.891159 5.510096 4.975625 2.657852 22 H 5.250559 7.007896 6.315333 4.470564 3.257905 11 12 13 14 15 11 O 0.000000 12 O 4.879078 0.000000 13 O 2.261170 3.549562 0.000000 14 O 3.536506 2.263439 3.348905 0.000000 15 C 2.681682 4.475398 1.454017 4.137462 0.000000 16 H 3.723272 4.552719 1.999071 4.720281 1.095608 17 H 2.782606 4.392785 2.086201 3.733325 1.093814 18 H 2.580563 5.461564 2.098131 4.917627 1.094624 19 C 4.447210 2.690336 4.126070 1.452820 4.512192 20 H 4.353803 2.801722 3.713201 2.084686 3.819874 21 H 5.437115 2.581644 4.905864 2.097046 5.381306 22 H 4.525834 3.730226 4.712222 1.999501 4.975925 16 17 18 19 20 16 H 0.000000 17 H 1.815549 0.000000 18 H 1.817299 1.801596 0.000000 19 C 4.973385 3.828310 5.383564 0.000000 20 H 4.159755 3.067061 4.753935 1.093901 0.000000 21 H 5.702623 4.759952 6.320248 1.094635 1.801910 22 H 5.587245 4.168839 5.708876 1.095460 1.814874 21 22 21 H 0.000000 22 H 1.816919 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.108338 -2.443358 -0.478171 2 6 0 -0.529530 -1.445725 0.487892 3 6 0 0.951182 -1.009642 0.823501 4 6 0 1.366473 -2.075999 -0.189436 5 1 0 -1.037149 -1.913325 1.360393 6 1 0 1.231614 -1.243959 1.875181 7 1 0 2.348424 -2.352925 -0.491673 8 1 0 -0.376377 -3.138557 -1.123130 9 6 0 1.374689 0.406813 0.533385 10 6 0 -1.461407 -0.443202 -0.137296 11 8 0 1.775358 1.220733 1.330621 12 8 0 -2.032959 -0.485756 -1.197226 13 8 0 1.298469 0.677186 -0.811813 14 8 0 -1.656585 0.584834 0.761175 15 6 0 1.676266 2.018221 -1.227818 16 1 0 1.652164 1.940277 -2.320384 17 1 0 0.937764 2.731597 -0.850804 18 1 0 2.676265 2.258991 -0.853341 19 6 0 -2.538455 1.661122 0.343325 20 1 0 -2.061847 2.219207 -0.467851 21 1 0 -3.501718 1.252697 0.021549 22 1 0 -2.628747 2.260644 1.255714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1001364 0.9178900 0.6623512 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.1605773928 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000934 -0.003516 -0.002248 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205789547142 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9948 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 -0.000146319 0.000130590 0.000116657 2 6 0.000184049 0.000089358 -0.000059702 3 6 -0.000158130 -0.000070376 -0.000032854 4 6 0.000090597 -0.000134674 -0.000146606 5 1 0.000012623 -0.000009786 0.000085595 6 1 -0.000037577 0.000029314 -0.000001976 7 1 -0.000039887 -0.000003418 0.000065261 8 1 -0.000001150 -0.000041030 -0.000014756 9 6 0.000481436 0.000203463 -0.000108490 10 6 0.000113631 0.000209856 0.000254286 11 8 -0.000277125 -0.000232140 0.000094147 12 8 -0.000027186 -0.000011413 -0.000138843 13 8 -0.000024303 -0.000044283 -0.000040536 14 8 -0.000163256 -0.000090449 -0.000086898 15 6 -0.000032082 -0.000117152 -0.000007739 16 1 -0.000003562 0.000000457 -0.000011458 17 1 0.000079484 0.000011420 0.000020339 18 1 -0.000022463 0.000064302 -0.000003109 19 6 -0.000079255 0.000061865 -0.000019453 20 1 -0.000034406 -0.000012312 0.000062357 21 1 0.000016820 -0.000062303 0.000005290 22 1 0.000068061 0.000028708 -0.000031511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481436 RMS 0.000114127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359500 RMS 0.000077247 Search for a local minimum. Step number 18 out of a maximum of 117 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 12 13 14 15 16 17 18 DE= -7.15D-06 DEPred=-5.61D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 9.1380D-01 1.7244D-01 Trust test= 1.27D+00 RLast= 5.75D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00097 0.00118 0.00670 0.01017 0.01205 Eigenvalues --- 0.01225 0.01290 0.01294 0.01445 0.03133 Eigenvalues --- 0.03327 0.03621 0.03894 0.05380 0.06326 Eigenvalues --- 0.06996 0.07466 0.08590 0.10378 0.10425 Eigenvalues --- 0.10878 0.11035 0.11452 0.13517 0.15764 Eigenvalues --- 0.15990 0.16003 0.16010 0.16039 0.16154 Eigenvalues --- 0.16410 0.18716 0.20223 0.23493 0.24624 Eigenvalues --- 0.25073 0.25296 0.25588 0.25904 0.27851 Eigenvalues --- 0.28522 0.30285 0.31889 0.32572 0.34282 Eigenvalues --- 0.37030 0.37069 0.37200 0.37229 0.37231 Eigenvalues --- 0.37240 0.37252 0.37575 0.40752 0.41011 Eigenvalues --- 0.41392 0.45843 0.59075 0.80837 0.85299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.34360071D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47584 -0.47650 0.00846 -0.01804 0.01024 Iteration 1 RMS(Cart)= 0.01259722 RMS(Int)= 0.00009208 Iteration 2 RMS(Cart)= 0.00010232 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88790 0.00008 -0.00010 0.00012 0.00002 2.88792 R2 2.53620 -0.00009 -0.00025 0.00033 0.00008 2.53627 R3 2.01256 0.00003 0.00000 0.00008 0.00008 2.01263 R4 2.98512 -0.00019 0.00001 -0.00026 -0.00025 2.98487 R5 2.10226 -0.00006 0.00024 -0.00021 0.00002 2.10228 R6 2.84359 -0.00005 -0.00034 -0.00006 -0.00040 2.84319 R7 2.88802 0.00002 0.00011 -0.00033 -0.00023 2.88779 R8 2.10395 -0.00001 -0.00011 -0.00018 -0.00029 2.10366 R9 2.84708 -0.00004 0.00020 0.00002 0.00022 2.84730 R10 2.01082 0.00002 -0.00007 0.00005 -0.00002 2.01080 R11 2.28226 -0.00036 0.00007 -0.00034 -0.00027 2.28199 R12 2.59689 -0.00002 -0.00016 0.00010 -0.00006 2.59684 R13 2.27705 -0.00007 -0.00009 -0.00017 -0.00026 2.27679 R14 2.60632 -0.00021 0.00058 -0.00004 0.00054 2.60685 R15 2.74769 -0.00002 0.00017 0.00006 0.00022 2.74792 R16 2.74543 -0.00001 -0.00024 0.00013 -0.00011 2.74532 R17 2.07040 0.00000 -0.00004 -0.00001 -0.00004 2.07036 R18 2.06701 0.00007 0.00003 0.00007 0.00010 2.06711 R19 2.06854 0.00006 -0.00002 0.00007 0.00004 2.06858 R20 2.06717 0.00006 0.00004 0.00007 0.00010 2.06728 R21 2.06856 0.00006 0.00001 0.00009 0.00010 2.06866 R22 2.07012 0.00008 -0.00007 0.00018 0.00011 2.07022 A1 1.64747 -0.00005 0.00010 -0.00012 -0.00002 1.64745 A2 2.23826 0.00000 0.00022 -0.00008 0.00013 2.23839 A3 2.39738 0.00005 -0.00033 0.00022 -0.00012 2.39726 A4 1.49399 0.00002 -0.00003 -0.00004 -0.00006 1.49393 A5 1.99529 0.00001 -0.00075 0.00065 -0.00011 1.99518 A6 2.01614 -0.00006 0.00088 -0.00074 0.00015 2.01629 A7 1.95749 0.00002 -0.00006 0.00027 0.00021 1.95770 A8 2.07698 -0.00004 0.00025 -0.00002 0.00023 2.07721 A9 1.90002 0.00004 -0.00027 -0.00007 -0.00034 1.89968 A10 1.49199 0.00001 -0.00007 0.00023 0.00017 1.49216 A11 1.95918 0.00008 0.00045 0.00041 0.00085 1.96003 A12 2.07387 -0.00020 0.00019 -0.00103 -0.00084 2.07304 A13 1.99411 -0.00002 0.00061 -0.00021 0.00040 1.99451 A14 2.03978 0.00007 -0.00084 0.00021 -0.00062 2.03916 A15 1.88489 0.00004 -0.00022 0.00031 0.00009 1.88498 A16 1.64972 0.00001 -0.00002 -0.00008 -0.00009 1.64963 A17 2.39314 -0.00003 0.00003 0.00003 0.00006 2.39321 A18 2.24032 0.00002 -0.00002 0.00005 0.00003 2.24035 A19 2.21398 0.00023 -0.00071 0.00049 -0.00023 2.21375 A20 1.93679 -0.00023 0.00054 -0.00036 0.00017 1.93697 A21 2.13174 0.00000 0.00016 -0.00010 0.00007 2.13181 A22 2.25969 -0.00013 0.00073 -0.00018 0.00056 2.26025 A23 1.88976 0.00003 -0.00045 0.00012 -0.00033 1.88943 A24 2.13203 0.00010 -0.00025 -0.00006 -0.00032 2.13171 A25 2.03433 0.00003 -0.00021 0.00014 -0.00008 2.03426 A26 2.03839 0.00001 -0.00020 0.00014 -0.00006 2.03833 A27 1.78645 -0.00002 -0.00020 0.00017 -0.00003 1.78641 A28 1.90442 0.00004 0.00019 0.00026 0.00045 1.90487 A29 1.92022 -0.00001 -0.00027 -0.00025 -0.00052 1.91970 A30 1.95548 0.00002 0.00013 0.00016 0.00029 1.95577 A31 1.95724 -0.00002 0.00006 -0.00017 -0.00011 1.95714 A32 1.93417 -0.00001 0.00007 -0.00015 -0.00008 1.93409 A33 1.90367 0.00004 0.00025 0.00038 0.00063 1.90430 A34 1.92015 0.00002 -0.00018 0.00000 -0.00018 1.91997 A35 1.78843 -0.00004 -0.00012 0.00025 0.00013 1.78856 A36 1.93454 -0.00002 0.00002 -0.00030 -0.00028 1.93426 A37 1.95446 0.00002 0.00011 0.00002 0.00012 1.95458 A38 1.95681 -0.00001 -0.00009 -0.00027 -0.00036 1.95645 D1 0.00357 -0.00001 -0.00075 0.00064 -0.00011 0.00346 D2 -1.95735 -0.00004 -0.00059 0.00029 -0.00030 -1.95765 D3 2.10039 -0.00005 -0.00031 0.00046 0.00015 2.10055 D4 -3.12631 0.00002 0.00035 -0.00031 0.00004 -3.12626 D5 1.19596 -0.00001 0.00051 -0.00066 -0.00015 1.19581 D6 -1.02948 -0.00002 0.00079 -0.00049 0.00030 -1.02918 D7 -0.00369 0.00001 0.00077 -0.00066 0.00011 -0.00358 D8 3.13954 0.00009 -0.00084 0.00006 -0.00079 3.13875 D9 3.12432 -0.00003 -0.00049 0.00043 -0.00006 3.12426 D10 -0.01564 0.00005 -0.00211 0.00115 -0.00095 -0.01660 D11 -0.00313 0.00001 0.00066 -0.00056 0.00009 -0.00304 D12 -1.99958 0.00001 -0.00002 -0.00048 -0.00050 -2.00008 D13 2.06155 0.00006 -0.00031 -0.00039 -0.00071 2.06084 D14 1.99524 0.00003 -0.00018 0.00015 -0.00003 1.99522 D15 -0.00120 0.00004 -0.00086 0.00024 -0.00062 -0.00182 D16 -2.22326 0.00008 -0.00115 0.00032 -0.00083 -2.22408 D17 -2.04218 0.00007 -0.00040 0.00032 -0.00009 -2.04227 D18 2.24456 0.00007 -0.00108 0.00040 -0.00068 2.24388 D19 0.02250 0.00012 -0.00137 0.00049 -0.00089 0.02162 D20 0.34769 0.00005 0.00298 0.00163 0.00461 0.35230 D21 -2.85667 0.00001 0.00352 -0.00054 0.00298 -2.85369 D22 2.08667 0.00002 0.00366 0.00110 0.00476 2.09144 D23 -1.11768 -0.00002 0.00420 -0.00107 0.00313 -1.11455 D24 -1.92460 0.00005 0.00353 0.00142 0.00494 -1.91965 D25 1.15424 0.00001 0.00407 -0.00075 0.00331 1.15755 D26 0.00357 -0.00001 -0.00075 0.00064 -0.00010 0.00346 D27 -3.13944 -0.00008 0.00065 0.00002 0.00067 -3.13877 D28 1.96531 0.00009 -0.00022 0.00117 0.00095 1.96626 D29 -1.17770 0.00002 0.00118 0.00055 0.00173 -1.17597 D30 -2.09331 0.00020 -0.00075 0.00164 0.00088 -2.09243 D31 1.04686 0.00013 0.00065 0.00102 0.00166 1.04852 D32 2.09044 0.00002 0.01036 0.00730 0.01766 2.10809 D33 -1.09022 0.00008 0.01008 0.00802 0.01809 -1.07213 D34 -2.44289 -0.00004 0.00985 0.00711 0.01696 -2.42594 D35 0.65964 0.00002 0.00956 0.00783 0.01739 0.67703 D36 -0.16610 0.00003 0.00978 0.00730 0.01707 -0.14902 D37 2.93643 0.00010 0.00949 0.00802 0.01751 2.95394 D38 3.13727 -0.00004 0.00061 -0.00079 -0.00018 3.13709 D39 -0.04124 0.00003 0.00032 -0.00009 0.00022 -0.04101 D40 -3.13764 0.00002 0.00006 0.00081 0.00087 -3.13677 D41 -0.05326 -0.00002 0.00059 -0.00117 -0.00058 -0.05384 D42 3.02391 0.00002 0.00338 0.00429 0.00768 3.03158 D43 -1.18497 0.00004 0.00351 0.00468 0.00819 -1.17678 D44 0.94048 0.00005 0.00355 0.00451 0.00806 0.94853 D45 -1.19232 0.00004 0.00335 0.00433 0.00769 -1.18463 D46 0.93307 0.00004 0.00343 0.00420 0.00763 0.94070 D47 3.01703 0.00002 0.00318 0.00402 0.00720 3.02424 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.058622 0.001800 NO RMS Displacement 0.012606 0.001200 NO Predicted change in Energy=-3.007402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264990 -0.367439 -0.018867 2 6 0 1.782099 -0.433248 0.152904 3 6 0 1.737463 1.143576 0.072133 4 6 0 0.227854 0.972186 -0.092069 5 1 0 2.321725 -0.882652 -0.709913 6 1 0 2.254742 1.535038 -0.832530 7 1 0 -0.512857 1.726121 -0.215230 8 1 0 -0.431235 -1.172993 -0.044601 9 6 0 2.205952 1.944221 1.259445 10 6 0 2.263357 -1.085732 1.420313 11 8 0 3.101567 2.754002 1.278792 12 8 0 1.686328 -1.841639 2.160078 13 8 0 1.437247 1.677665 2.366887 14 8 0 3.586456 -0.743064 1.607324 15 6 0 1.789416 2.384239 3.588051 16 1 0 0.979377 2.096484 4.267272 17 1 0 2.763880 2.031574 3.938189 18 1 0 1.809445 3.463063 3.403681 19 6 0 4.242698 -1.283942 2.785169 20 1 0 3.804783 -0.830339 3.679157 21 1 0 4.133387 -2.372920 2.807934 22 1 0 5.284035 -0.977295 2.637723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528219 0.000000 3 C 2.111783 1.579523 0.000000 4 C 1.342137 2.109723 1.528154 0.000000 5 H 2.230055 1.112481 2.249124 2.864690 0.000000 6 H 2.870641 2.251360 1.113209 2.230103 2.421724 7 H 2.242007 3.172573 2.342195 1.064067 3.883975 8 H 1.065039 2.342024 3.175433 2.244648 2.847056 9 C 3.277985 2.656397 1.506726 2.585403 3.447171 10 C 2.565279 1.504550 2.657813 3.265822 2.140681 11 O 4.412877 3.628661 2.431106 3.648610 4.217624 12 O 2.990195 2.453871 3.643301 3.888048 3.091963 13 O 3.353872 3.078408 2.375138 2.829628 4.099295 14 O 3.717221 2.338168 3.055323 4.136451 2.643600 15 C 4.785965 4.442806 3.728756 4.239770 5.424797 16 H 4.995223 4.896114 4.368286 4.564284 5.953950 17 H 5.259088 4.622513 4.097372 4.878187 5.503914 18 H 5.363946 5.074400 4.060100 4.574512 6.005774 19 C 4.952248 3.702303 4.419232 5.430247 4.008338 20 H 5.140019 4.084531 4.602258 5.501423 4.633156 21 H 5.193963 4.042285 5.058735 5.903637 4.228270 22 H 5.711410 4.328264 4.864002 6.067718 4.471119 6 7 8 9 10 6 H 0.000000 7 H 2.842037 0.000000 8 H 3.894706 2.905277 0.000000 9 C 2.132175 3.100670 4.286294 0.000000 10 C 3.455982 4.276550 3.068292 3.034763 0.000000 11 O 2.580826 4.043847 5.445489 1.207578 3.932706 12 O 4.547609 4.817407 3.129180 3.926052 1.204828 13 O 3.305285 3.236137 4.175254 1.374187 3.035592 14 O 3.593898 5.120834 4.365265 3.041105 1.379488 15 C 4.525395 4.494277 5.548094 2.406143 4.118787 16 H 5.286753 4.738856 5.592098 3.251876 4.458730 17 H 4.823435 5.299169 6.028318 2.737624 4.038293 18 H 4.675580 4.637517 6.197121 2.657413 4.983102 19 C 4.998636 6.377944 5.464939 4.110621 2.412449 20 H 5.324749 6.351673 5.650454 4.013659 2.746561 21 H 5.661662 6.894145 5.514757 4.974991 2.660706 22 H 5.247008 7.003696 6.316444 4.462007 3.258579 11 12 13 14 15 11 O 0.000000 12 O 4.888709 0.000000 13 O 2.261065 3.534163 0.000000 14 O 3.545775 2.263380 3.325051 0.000000 15 C 2.681630 4.461814 1.454136 4.114931 0.000000 16 H 3.723846 4.522041 1.999129 4.683505 1.095586 17 H 2.776387 4.395973 2.086670 3.715936 1.093869 18 H 2.586020 5.449914 2.097884 4.906747 1.094647 19 C 4.458289 2.690129 4.100808 1.452763 4.485395 20 H 4.370785 2.796101 3.690171 2.085132 3.795197 21 H 5.448693 2.586518 4.885788 2.096909 5.360350 22 H 4.531273 3.730781 4.681874 1.999590 4.941194 16 17 18 19 20 16 H 0.000000 17 H 1.815753 0.000000 18 H 1.817234 1.801611 0.000000 19 C 4.926781 3.809069 5.370040 0.000000 20 H 4.110364 3.056325 4.742421 1.093956 0.000000 21 H 5.661538 4.748957 6.309859 1.094688 1.801823 22 H 5.534765 4.134693 5.690013 1.095516 1.815039 21 22 21 H 0.000000 22 H 1.816792 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.130275 -2.442634 -0.481913 2 6 0 -0.512485 -1.451684 0.487794 3 6 0 0.965625 -1.003869 0.818768 4 6 0 1.386339 -2.065104 -0.197124 5 1 0 -1.013286 -1.924829 1.361262 6 1 0 1.252352 -1.236454 1.868970 7 1 0 2.369537 -2.333707 -0.502761 8 1 0 -0.350790 -3.140988 -1.126263 9 6 0 1.375517 0.416548 0.527858 10 6 0 -1.455018 -0.456350 -0.132377 11 8 0 1.787711 1.228134 1.321375 12 8 0 -2.033700 -0.503611 -1.188078 13 8 0 1.270223 0.694046 -0.813893 14 8 0 -1.652231 0.570670 0.767246 15 6 0 1.632079 2.039636 -1.229778 16 1 0 1.578089 1.969946 -2.321811 17 1 0 0.902453 2.748012 -0.826790 18 1 0 2.641452 2.280336 -0.881236 19 6 0 -2.545013 1.639949 0.354810 20 1 0 -2.081929 2.196941 -0.464978 21 1 0 -3.509815 1.224439 0.046832 22 1 0 -2.627995 2.243435 1.265345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0998501 0.9212840 0.6632316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3220912199 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000891 -0.003186 -0.004710 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205793570219 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9948 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 -0.000192315 0.000155628 0.000134420 2 6 0.000085360 0.000067936 -0.000216635 3 6 -0.000043649 -0.000075499 0.000144995 4 6 0.000051536 -0.000164906 -0.000191795 5 1 0.000011614 -0.000001785 0.000064998 6 1 -0.000024049 0.000021493 -0.000055592 7 1 -0.000052057 -0.000004876 0.000075681 8 1 0.000016862 -0.000033720 -0.000016587 9 6 0.000276465 0.000150610 -0.000153153 10 6 0.000404319 0.000191266 0.000241124 11 8 -0.000093328 -0.000094555 0.000094662 12 8 -0.000154363 -0.000090137 -0.000040535 13 8 -0.000061138 0.000043769 0.000076942 14 8 -0.000172760 -0.000119592 -0.000072037 15 6 -0.000015335 -0.000122515 -0.000064053 16 1 -0.000008833 -0.000010813 -0.000014707 17 1 0.000054760 0.000016255 0.000010989 18 1 -0.000023178 0.000038260 -0.000005787 19 6 -0.000052493 0.000034611 0.000012599 20 1 -0.000033311 -0.000010166 0.000030669 21 1 -0.000001916 -0.000025658 -0.000017760 22 1 0.000027810 0.000034395 -0.000038437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404319 RMS 0.000109390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256142 RMS 0.000058869 Search for a local minimum. Step number 19 out of a maximum of 117 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 12 13 14 15 16 17 18 19 DE= -4.02D-06 DEPred=-3.01D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 9.1380D-01 1.4401D-01 Trust test= 1.34D+00 RLast= 4.80D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00099 0.00115 0.00656 0.00863 0.01210 Eigenvalues --- 0.01235 0.01292 0.01294 0.01449 0.03135 Eigenvalues --- 0.03337 0.03621 0.03822 0.05063 0.06160 Eigenvalues --- 0.06643 0.07478 0.08450 0.10382 0.10437 Eigenvalues --- 0.10883 0.11032 0.11937 0.13527 0.15722 Eigenvalues --- 0.15981 0.16000 0.16009 0.16045 0.16143 Eigenvalues --- 0.16394 0.18888 0.20205 0.22913 0.24574 Eigenvalues --- 0.25059 0.25241 0.25621 0.25927 0.27675 Eigenvalues --- 0.28548 0.29692 0.31964 0.32595 0.34418 Eigenvalues --- 0.36763 0.37072 0.37177 0.37202 0.37231 Eigenvalues --- 0.37236 0.37248 0.37290 0.40704 0.41166 Eigenvalues --- 0.41262 0.47738 0.58358 0.79511 0.86179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.12107325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68700 -0.63169 -0.43254 0.27776 0.09946 Iteration 1 RMS(Cart)= 0.00814715 RMS(Int)= 0.00003502 Iteration 2 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88792 0.00010 0.00043 -0.00001 0.00042 2.88834 R2 2.53627 -0.00012 -0.00021 -0.00010 -0.00032 2.53595 R3 2.01263 0.00001 0.00009 -0.00002 0.00008 2.01271 R4 2.98487 -0.00008 0.00016 -0.00045 -0.00029 2.98458 R5 2.10228 -0.00004 -0.00017 0.00002 -0.00015 2.10213 R6 2.84319 0.00010 0.00028 -0.00015 0.00013 2.84332 R7 2.88779 0.00008 -0.00001 0.00015 0.00014 2.88793 R8 2.10366 0.00004 -0.00014 0.00007 -0.00007 2.10359 R9 2.84730 0.00001 0.00025 -0.00007 0.00018 2.84748 R10 2.01080 0.00002 0.00004 0.00003 0.00008 2.01087 R11 2.28199 -0.00013 -0.00026 -0.00004 -0.00031 2.28168 R12 2.59684 0.00004 0.00023 0.00000 0.00023 2.59706 R13 2.27679 0.00011 0.00004 0.00009 0.00013 2.27693 R14 2.60685 -0.00026 -0.00012 -0.00042 -0.00054 2.60632 R15 2.74792 -0.00010 -0.00005 -0.00016 -0.00021 2.74771 R16 2.74532 -0.00005 -0.00026 0.00013 -0.00013 2.74520 R17 2.07036 0.00000 -0.00008 0.00004 -0.00004 2.07032 R18 2.06711 0.00005 0.00013 0.00005 0.00019 2.06730 R19 2.06858 0.00004 0.00011 0.00003 0.00013 2.06872 R20 2.06728 0.00003 0.00009 0.00005 0.00014 2.06741 R21 2.06866 0.00003 0.00010 0.00003 0.00012 2.06878 R22 2.07022 0.00004 0.00012 0.00006 0.00018 2.07040 A1 1.64745 -0.00002 0.00003 -0.00013 -0.00010 1.64736 A2 2.23839 -0.00002 -0.00016 -0.00009 -0.00025 2.23815 A3 2.39726 0.00004 0.00011 0.00022 0.00034 2.39760 A4 1.49393 0.00001 -0.00018 0.00017 -0.00001 1.49392 A5 1.99518 0.00003 0.00070 -0.00016 0.00054 1.99572 A6 2.01629 -0.00006 -0.00102 -0.00019 -0.00121 2.01507 A7 1.95770 0.00001 0.00029 0.00014 0.00043 1.95813 A8 2.07721 0.00000 0.00056 0.00031 0.00087 2.07809 A9 1.89968 0.00001 -0.00025 -0.00019 -0.00045 1.89923 A10 1.49216 -0.00002 0.00006 -0.00005 0.00002 1.49218 A11 1.96003 0.00003 0.00070 -0.00008 0.00062 1.96064 A12 2.07304 -0.00005 -0.00126 0.00044 -0.00082 2.07222 A13 1.99451 -0.00001 -0.00011 -0.00019 -0.00029 1.99422 A14 2.03916 0.00004 0.00037 -0.00019 0.00018 2.03934 A15 1.88498 0.00001 0.00019 0.00005 0.00024 1.88522 A16 1.64963 0.00003 0.00009 0.00001 0.00009 1.64972 A17 2.39321 -0.00005 -0.00010 -0.00018 -0.00027 2.39294 A18 2.24035 0.00002 -0.00001 0.00017 0.00017 2.24052 A19 2.21375 0.00019 0.00065 0.00027 0.00092 2.21467 A20 1.93697 -0.00018 -0.00064 -0.00018 -0.00082 1.93615 A21 2.13181 -0.00002 0.00003 -0.00009 -0.00007 2.13174 A22 2.26025 -0.00020 -0.00029 -0.00092 -0.00121 2.25904 A23 1.88943 0.00008 0.00033 0.00038 0.00071 1.89014 A24 2.13171 0.00012 -0.00009 0.00051 0.00042 2.13213 A25 2.03426 0.00003 -0.00001 0.00007 0.00006 2.03432 A26 2.03833 -0.00003 -0.00022 0.00011 -0.00011 2.03822 A27 1.78641 -0.00003 -0.00010 -0.00009 -0.00019 1.78622 A28 1.90487 0.00004 0.00028 0.00024 0.00052 1.90540 A29 1.91970 -0.00001 -0.00027 -0.00013 -0.00040 1.91930 A30 1.95577 0.00002 0.00025 0.00009 0.00034 1.95611 A31 1.95714 0.00000 -0.00014 -0.00004 -0.00018 1.95696 A32 1.93409 -0.00001 -0.00002 -0.00006 -0.00009 1.93400 A33 1.90430 0.00002 0.00031 0.00017 0.00048 1.90478 A34 1.91997 -0.00002 -0.00013 -0.00016 -0.00029 1.91967 A35 1.78856 -0.00006 -0.00023 -0.00013 -0.00037 1.78819 A36 1.93426 0.00000 -0.00006 -0.00006 -0.00013 1.93414 A37 1.95458 0.00003 0.00024 0.00013 0.00038 1.95496 A38 1.95645 0.00002 -0.00013 0.00005 -0.00008 1.95638 D1 0.00346 0.00002 -0.00026 -0.00006 -0.00033 0.00314 D2 -1.95765 0.00000 -0.00057 -0.00028 -0.00085 -1.95850 D3 2.10055 0.00001 0.00009 0.00033 0.00042 2.10097 D4 -3.12626 0.00001 -0.00083 0.00045 -0.00038 -3.12664 D5 1.19581 -0.00001 -0.00114 0.00023 -0.00091 1.19490 D6 -1.02918 0.00001 -0.00047 0.00084 0.00037 -1.02881 D7 -0.00358 -0.00002 0.00027 0.00007 0.00034 -0.00324 D8 3.13875 0.00004 0.00219 0.00021 0.00240 3.14115 D9 3.12426 -0.00001 0.00092 -0.00053 0.00039 3.12465 D10 -0.01660 0.00005 0.00285 -0.00039 0.00246 -0.01414 D11 -0.00304 -0.00002 0.00023 0.00006 0.00029 -0.00276 D12 -2.00008 0.00000 0.00025 0.00029 0.00053 -1.99954 D13 2.06084 0.00001 0.00044 -0.00010 0.00033 2.06118 D14 1.99522 0.00002 0.00094 -0.00003 0.00091 1.99613 D15 -0.00182 0.00003 0.00096 0.00020 0.00116 -0.00066 D16 -2.22408 0.00004 0.00115 -0.00019 0.00096 -2.22313 D17 -2.04227 0.00005 0.00141 0.00012 0.00153 -2.04074 D18 2.24388 0.00006 0.00143 0.00035 0.00178 2.24566 D19 0.02162 0.00007 0.00162 -0.00004 0.00158 0.02320 D20 0.35230 0.00003 0.00130 0.00640 0.00770 0.36000 D21 -2.85369 0.00000 0.00049 0.00583 0.00632 -2.84737 D22 2.09144 0.00000 0.00073 0.00668 0.00741 2.09885 D23 -1.11455 -0.00002 -0.00008 0.00611 0.00603 -1.10852 D24 -1.91965 0.00003 0.00142 0.00697 0.00839 -1.91126 D25 1.15755 0.00001 0.00061 0.00640 0.00701 1.16456 D26 0.00346 0.00002 -0.00026 -0.00006 -0.00033 0.00314 D27 -3.13877 -0.00003 -0.00193 -0.00019 -0.00212 -3.14089 D28 1.96626 0.00004 0.00053 -0.00020 0.00033 1.96660 D29 -1.17597 -0.00002 -0.00114 -0.00032 -0.00146 -1.17743 D30 -2.09243 0.00008 0.00106 -0.00050 0.00056 -2.09187 D31 1.04852 0.00003 -0.00061 -0.00062 -0.00123 1.04729 D32 2.10809 0.00000 0.00537 -0.00151 0.00387 2.11196 D33 -1.07213 0.00004 0.00626 -0.00147 0.00479 -1.06734 D34 -2.42594 -0.00003 0.00492 -0.00142 0.00350 -2.42243 D35 0.67703 0.00001 0.00581 -0.00138 0.00443 0.68145 D36 -0.14902 0.00000 0.00528 -0.00181 0.00347 -0.14556 D37 2.95394 0.00003 0.00616 -0.00177 0.00439 2.95833 D38 3.13709 -0.00003 -0.00050 -0.00008 -0.00058 3.13651 D39 -0.04101 0.00002 0.00035 -0.00003 0.00032 -0.04070 D40 -3.13677 0.00002 0.00023 0.00062 0.00085 -3.13592 D41 -0.05384 -0.00002 -0.00052 0.00004 -0.00048 -0.05433 D42 3.03158 0.00002 0.00373 0.00330 0.00703 3.03861 D43 -1.17678 0.00004 0.00409 0.00346 0.00755 -1.16923 D44 0.94853 0.00005 0.00407 0.00345 0.00752 0.95606 D45 -1.18463 0.00003 0.00371 0.00300 0.00671 -1.17792 D46 0.94070 0.00004 0.00375 0.00293 0.00668 0.94738 D47 3.02424 0.00002 0.00342 0.00284 0.00625 3.03049 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.030037 0.001800 NO RMS Displacement 0.008150 0.001200 NO Predicted change in Energy=-1.433466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264029 -0.366670 -0.018925 2 6 0 1.781474 -0.432709 0.151758 3 6 0 1.737174 1.143890 0.069404 4 6 0 0.227270 0.972746 -0.093022 5 1 0 2.320747 -0.883513 -0.710447 6 1 0 2.253205 1.534891 -0.836127 7 1 0 -0.513721 1.726749 -0.214435 8 1 0 -0.432223 -1.172289 -0.043571 9 6 0 2.207476 1.944650 1.256041 10 6 0 2.261854 -1.085233 1.419561 11 8 0 3.100839 2.756694 1.274377 12 8 0 1.685267 -1.846052 2.154734 13 8 0 1.443010 1.673545 2.365461 14 8 0 3.582533 -0.737435 1.612021 15 6 0 1.796885 2.378561 3.586900 16 1 0 0.993822 2.080963 4.270118 17 1 0 2.777000 2.033952 3.929511 18 1 0 1.805556 3.458232 3.406223 19 6 0 4.236916 -1.278784 2.790599 20 1 0 3.789557 -0.834945 3.684901 21 1 0 4.137876 -2.368938 2.806130 22 1 0 5.276164 -0.961400 2.650630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528442 0.000000 3 C 2.111812 1.579370 0.000000 4 C 1.341968 2.109686 1.528229 0.000000 5 H 2.230564 1.112401 2.249242 2.865233 0.000000 6 H 2.870640 2.251643 1.113174 2.229939 2.422609 7 H 2.241767 3.172582 2.342395 1.064109 3.885062 8 H 1.065080 2.342133 3.175489 2.244672 2.847272 9 C 3.277914 2.655702 1.506820 2.585688 3.446507 10 C 2.564543 1.504619 2.658421 3.265382 2.140349 11 O 4.413109 3.629503 2.431600 3.648240 4.218908 12 O 2.988860 2.453306 3.645689 3.888931 3.088620 13 O 3.352278 3.074304 2.374646 2.830774 4.095140 14 O 3.716171 2.338598 3.053589 4.133967 2.647130 15 C 4.784132 4.438882 3.728372 4.240499 5.420586 16 H 4.991933 4.888745 4.367685 4.566480 5.945996 17 H 5.260053 4.620271 4.095592 4.879350 5.499907 18 H 5.360767 5.072627 4.061430 4.573111 6.005260 19 C 4.950678 3.702502 4.418480 5.427884 4.010644 20 H 5.134877 4.083784 4.604334 5.498213 4.634528 21 H 5.195836 4.043180 5.058953 5.904641 4.227855 22 H 5.709793 4.328595 4.859983 6.062993 4.476315 6 7 8 9 10 6 H 0.000000 7 H 2.842392 0.000000 8 H 3.894675 2.905213 0.000000 9 C 2.132407 3.100757 4.286293 0.000000 10 C 3.457348 4.275629 3.066982 3.034779 0.000000 11 O 2.581766 4.042573 5.445771 1.207415 3.935147 12 O 4.549569 4.818030 3.125742 3.930619 1.204897 13 O 3.305421 3.238440 4.173572 1.374307 3.029205 14 O 3.594997 5.117367 4.364442 3.034976 1.379203 15 C 4.525834 4.495988 5.545970 2.406194 4.112350 16 H 5.287530 4.744404 5.587948 3.252107 4.445039 17 H 4.820241 5.300520 6.030296 2.734918 4.036649 18 H 4.679440 4.635326 6.192775 2.660029 4.979770 19 C 5.000502 6.374324 5.463032 4.106582 2.412069 20 H 5.330684 6.347070 5.642582 4.016029 2.743773 21 H 5.661970 6.894623 5.517116 4.973556 2.662693 22 H 5.246639 6.996965 6.315764 4.450489 3.258364 11 12 13 14 15 11 O 0.000000 12 O 4.895318 0.000000 13 O 2.260989 3.534212 0.000000 14 O 3.543299 2.263446 3.310295 0.000000 15 C 2.681611 4.462165 1.454025 4.098551 0.000000 16 H 3.724324 4.513800 1.998869 4.659428 1.095564 17 H 2.770733 4.404105 2.087025 3.701382 1.093967 18 H 2.591269 5.451250 2.097555 4.896982 1.094719 19 C 4.458103 2.690172 4.086917 1.452695 4.468111 20 H 4.380049 2.791377 3.679637 2.085474 3.782455 21 H 5.449203 2.590949 4.878335 2.096689 5.350569 22 H 4.522205 3.731362 4.660185 1.999314 4.912975 16 17 18 19 20 16 H 0.000000 17 H 1.816025 0.000000 18 H 1.817167 1.801696 0.000000 19 C 4.898421 3.795087 5.360021 0.000000 20 H 4.081805 3.052159 4.737646 1.094029 0.000000 21 H 5.641804 4.743353 6.305215 1.094754 1.801860 22 H 5.497014 4.105300 5.670025 1.095610 1.815409 21 22 21 H 0.000000 22 H 1.816877 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.134310 -2.442261 -0.482915 2 6 0 -0.506868 -1.453123 0.490035 3 6 0 0.971481 -1.003193 0.816308 4 6 0 1.390489 -2.062552 -0.202355 5 1 0 -1.004461 -1.927351 1.364647 6 1 0 1.262997 -1.236469 1.865000 7 1 0 2.372961 -2.328018 -0.513170 8 1 0 -0.348034 -3.140998 -1.125959 9 6 0 1.376776 0.418613 0.525255 10 6 0 -1.453695 -0.460137 -0.127521 11 8 0 1.793455 1.229946 1.316435 12 8 0 -2.040518 -0.513642 -1.178498 13 8 0 1.259586 0.697975 -0.815246 14 8 0 -1.644613 0.571020 0.768283 15 6 0 1.614880 2.044894 -1.232096 16 1 0 1.544559 1.978516 -2.323384 17 1 0 0.891720 2.752324 -0.815747 18 1 0 2.629578 2.284163 -0.898109 19 6 0 -2.541104 1.637632 0.357230 20 1 0 -2.087992 2.186805 -0.473432 21 1 0 -3.510132 1.220301 0.065163 22 1 0 -2.612096 2.249094 1.263561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0997929 0.9236004 0.6636713 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4262854782 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000114 -0.001837 -0.001070 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205796308023 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9948 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 -0.000082614 -0.000041037 0.000081865 2 6 -0.000014842 0.000009792 -0.000240112 3 6 -0.000010283 -0.000018967 0.000183496 4 6 0.000021609 0.000053156 -0.000071840 5 1 -0.000002254 0.000009172 0.000028035 6 1 -0.000006834 -0.000001084 -0.000048100 7 1 -0.000017611 -0.000000156 0.000010087 8 1 0.000021882 -0.000015030 -0.000012736 9 6 0.000070945 -0.000033472 -0.000112880 10 6 0.000255312 0.000088858 0.000143322 11 8 0.000027767 0.000028153 0.000031639 12 8 -0.000098491 -0.000040386 0.000003534 13 8 -0.000081739 0.000085746 0.000071887 14 8 -0.000091578 -0.000088444 -0.000072375 15 6 0.000012720 -0.000066730 -0.000045283 16 1 -0.000002916 -0.000012747 0.000012367 17 1 0.000010342 0.000027521 0.000000922 18 1 -0.000015981 -0.000004218 -0.000000333 19 6 0.000019888 0.000004728 0.000057289 20 1 -0.000009829 -0.000017829 0.000001105 21 1 -0.000001923 0.000013106 -0.000020345 22 1 -0.000003570 0.000019868 -0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255312 RMS 0.000067488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124519 RMS 0.000029838 Search for a local minimum. Step number 20 out of a maximum of 117 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 12 13 14 15 16 17 18 19 20 DE= -2.74D-06 DEPred=-1.43D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 9.1380D-01 8.2110D-02 Trust test= 1.91D+00 RLast= 2.74D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00101 0.00120 0.00512 0.00709 0.01216 Eigenvalues --- 0.01263 0.01292 0.01295 0.01448 0.03218 Eigenvalues --- 0.03320 0.03636 0.03809 0.04621 0.06287 Eigenvalues --- 0.06566 0.07486 0.09215 0.10382 0.10436 Eigenvalues --- 0.10897 0.11030 0.12332 0.13529 0.15752 Eigenvalues --- 0.15788 0.15996 0.16009 0.16020 0.16213 Eigenvalues --- 0.16447 0.18512 0.20330 0.21113 0.24608 Eigenvalues --- 0.24875 0.25239 0.25608 0.25950 0.27118 Eigenvalues --- 0.28779 0.29395 0.31929 0.32488 0.34529 Eigenvalues --- 0.36800 0.37080 0.37202 0.37223 0.37231 Eigenvalues --- 0.37244 0.37251 0.37458 0.40646 0.41085 Eigenvalues --- 0.41358 0.45827 0.60207 0.80007 0.87689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.67450941D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41778 -0.27114 -0.30305 0.15533 0.00109 Iteration 1 RMS(Cart)= 0.00419362 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88834 0.00003 0.00022 0.00001 0.00023 2.88856 R2 2.53595 0.00005 -0.00002 -0.00009 -0.00011 2.53584 R3 2.01271 0.00000 0.00005 -0.00004 0.00000 2.01271 R4 2.98458 0.00001 -0.00014 -0.00014 -0.00027 2.98430 R5 2.10213 -0.00003 -0.00014 -0.00013 -0.00027 2.10187 R6 2.84332 0.00012 0.00011 0.00031 0.00043 2.84374 R7 2.88793 0.00003 0.00000 0.00001 0.00001 2.88794 R8 2.10359 0.00004 -0.00003 0.00010 0.00007 2.10366 R9 2.84748 -0.00001 0.00004 -0.00012 -0.00007 2.84740 R10 2.01087 0.00001 0.00005 -0.00001 0.00004 2.01092 R11 2.28168 0.00004 -0.00020 0.00007 -0.00013 2.28155 R12 2.59706 0.00007 0.00013 0.00015 0.00028 2.59734 R13 2.27693 0.00007 0.00004 0.00006 0.00010 2.27702 R14 2.60632 -0.00011 -0.00035 -0.00005 -0.00039 2.60592 R15 2.74771 -0.00005 -0.00011 -0.00010 -0.00021 2.74750 R16 2.74520 0.00002 0.00001 0.00002 0.00003 2.74523 R17 2.07032 0.00001 -0.00001 0.00003 0.00002 2.07034 R18 2.06730 0.00000 0.00008 0.00001 0.00009 2.06739 R19 2.06872 0.00000 0.00007 -0.00002 0.00005 2.06877 R20 2.06741 0.00000 0.00006 0.00000 0.00006 2.06748 R21 2.06878 -0.00001 0.00007 -0.00004 0.00003 2.06881 R22 2.07040 0.00000 0.00012 -0.00003 0.00008 2.07049 A1 1.64736 -0.00002 -0.00008 -0.00002 -0.00009 1.64727 A2 2.23815 -0.00002 -0.00016 -0.00005 -0.00021 2.23794 A3 2.39760 0.00003 0.00024 0.00006 0.00030 2.39790 A4 1.49392 0.00001 -0.00001 0.00002 0.00001 1.49393 A5 1.99572 0.00001 0.00046 0.00018 0.00063 1.99635 A6 2.01507 -0.00003 -0.00078 -0.00024 -0.00101 2.01406 A7 1.95813 0.00001 0.00023 0.00034 0.00057 1.95870 A8 2.07809 -0.00002 0.00033 -0.00062 -0.00029 2.07780 A9 1.89923 0.00001 -0.00015 0.00027 0.00012 1.89935 A10 1.49218 0.00000 0.00005 0.00000 0.00005 1.49223 A11 1.96064 -0.00002 0.00024 -0.00004 0.00020 1.96084 A12 2.07222 0.00003 -0.00052 0.00003 -0.00049 2.07172 A13 1.99422 -0.00001 -0.00026 -0.00020 -0.00046 1.99376 A14 2.03934 0.00000 0.00025 0.00017 0.00042 2.03976 A15 1.88522 0.00001 0.00018 0.00002 0.00020 1.88542 A16 1.64972 0.00000 0.00003 0.00000 0.00003 1.64975 A17 2.39294 -0.00001 -0.00011 -0.00012 -0.00023 2.39270 A18 2.24052 0.00001 0.00008 0.00012 0.00020 2.24073 A19 2.21467 0.00006 0.00059 0.00007 0.00066 2.21533 A20 1.93615 -0.00004 -0.00050 -0.00008 -0.00058 1.93557 A21 2.13174 -0.00001 -0.00008 0.00001 -0.00007 2.13167 A22 2.25904 -0.00012 -0.00066 -0.00014 -0.00080 2.25824 A23 1.89014 0.00006 0.00040 -0.00010 0.00030 1.89043 A24 2.13213 0.00005 0.00021 0.00026 0.00047 2.13260 A25 2.03432 0.00002 0.00009 0.00002 0.00011 2.03443 A26 2.03822 0.00001 0.00001 0.00003 0.00004 2.03826 A27 1.78622 0.00000 -0.00003 -0.00001 -0.00004 1.78618 A28 1.90540 0.00003 0.00022 0.00030 0.00052 1.90592 A29 1.91930 -0.00002 -0.00015 -0.00016 -0.00032 1.91898 A30 1.95611 0.00000 0.00014 0.00001 0.00016 1.95627 A31 1.95696 0.00000 -0.00011 -0.00005 -0.00016 1.95680 A32 1.93400 -0.00001 -0.00007 -0.00008 -0.00015 1.93385 A33 1.90478 0.00001 0.00021 0.00017 0.00038 1.90516 A34 1.91967 -0.00003 -0.00009 -0.00024 -0.00033 1.91934 A35 1.78819 -0.00001 -0.00010 -0.00008 -0.00018 1.78801 A36 1.93414 0.00000 -0.00010 0.00001 -0.00009 1.93405 A37 1.95496 0.00001 0.00014 0.00005 0.00019 1.95515 A38 1.95638 0.00002 -0.00005 0.00008 0.00002 1.95640 D1 0.00314 0.00003 -0.00002 -0.00017 -0.00019 0.00295 D2 -1.95850 0.00001 -0.00032 -0.00056 -0.00088 -1.95938 D3 2.10097 0.00001 0.00020 -0.00090 -0.00070 2.10026 D4 -3.12664 0.00001 -0.00051 0.00020 -0.00030 -3.12694 D5 1.19490 -0.00001 -0.00080 -0.00019 -0.00099 1.19391 D6 -1.02881 -0.00001 -0.00029 -0.00053 -0.00082 -1.02963 D7 -0.00324 -0.00003 0.00002 0.00017 0.00020 -0.00305 D8 3.14115 -0.00001 0.00123 -0.00025 0.00098 -3.14106 D9 3.12465 0.00000 0.00058 -0.00026 0.00032 3.12497 D10 -0.01414 0.00001 0.00178 -0.00068 0.00110 -0.01304 D11 -0.00276 -0.00002 0.00002 0.00015 0.00017 -0.00259 D12 -1.99954 -0.00001 0.00025 0.00037 0.00062 -1.99892 D13 2.06118 -0.00002 0.00023 0.00035 0.00059 2.06177 D14 1.99613 0.00000 0.00053 0.00038 0.00091 1.99704 D15 -0.00066 0.00001 0.00077 0.00060 0.00137 0.00070 D16 -2.22313 0.00000 0.00075 0.00058 0.00133 -2.22179 D17 -2.04074 0.00000 0.00086 0.00053 0.00139 -2.03935 D18 2.24566 0.00002 0.00109 0.00075 0.00185 2.24750 D19 0.02320 0.00001 0.00107 0.00074 0.00181 0.02501 D20 0.36000 0.00000 0.00283 -0.00205 0.00077 0.36077 D21 -2.84737 0.00000 0.00182 -0.00155 0.00027 -2.84710 D22 2.09885 -0.00001 0.00251 -0.00254 -0.00004 2.09881 D23 -1.10852 -0.00001 0.00150 -0.00204 -0.00054 -1.10906 D24 -1.91126 0.00000 0.00299 -0.00234 0.00064 -1.91062 D25 1.16456 -0.00001 0.00198 -0.00185 0.00014 1.16469 D26 0.00314 0.00003 -0.00002 -0.00017 -0.00019 0.00295 D27 -3.14089 0.00001 -0.00107 0.00020 -0.00087 3.14143 D28 1.96660 0.00000 0.00024 -0.00023 0.00001 1.96661 D29 -1.17743 -0.00001 -0.00081 0.00014 -0.00067 -1.17810 D30 -2.09187 -0.00001 0.00050 -0.00024 0.00026 -2.09161 D31 1.04729 -0.00002 -0.00055 0.00013 -0.00042 1.04687 D32 2.11196 -0.00001 0.00088 0.00016 0.00105 2.11300 D33 -1.06734 -0.00002 0.00140 0.00014 0.00154 -1.06580 D34 -2.42243 0.00001 0.00079 0.00029 0.00109 -2.42135 D35 0.68145 0.00000 0.00131 0.00027 0.00158 0.68303 D36 -0.14556 -0.00001 0.00082 0.00018 0.00099 -0.14456 D37 2.95833 -0.00002 0.00133 0.00015 0.00148 2.95982 D38 3.13651 0.00000 -0.00049 0.00055 0.00006 3.13657 D39 -0.04070 0.00000 0.00002 0.00052 0.00054 -0.04015 D40 -3.13592 0.00000 0.00044 -0.00009 0.00035 -3.13556 D41 -0.05433 -0.00001 -0.00051 0.00035 -0.00017 -0.05449 D42 3.03861 0.00003 0.00295 0.00364 0.00659 3.04521 D43 -1.16923 0.00004 0.00320 0.00379 0.00699 -1.16224 D44 0.95606 0.00004 0.00316 0.00378 0.00694 0.96300 D45 -1.17792 0.00003 0.00283 0.00339 0.00622 -1.17171 D46 0.94738 0.00003 0.00278 0.00336 0.00614 0.95352 D47 3.03049 0.00003 0.00262 0.00329 0.00592 3.03641 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.018286 0.001800 NO RMS Displacement 0.004195 0.001200 NO Predicted change in Energy=-8.226748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263852 -0.366369 -0.019175 2 6 0 1.781470 -0.432195 0.151127 3 6 0 1.737011 1.144222 0.068153 4 6 0 0.227037 0.972973 -0.093539 5 1 0 2.321030 -0.883778 -0.710308 6 1 0 2.252175 1.535089 -0.837972 7 1 0 -0.514275 1.726808 -0.214224 8 1 0 -0.432137 -1.172226 -0.043522 9 6 0 2.208429 1.944857 1.254381 10 6 0 2.260886 -1.083876 1.419996 11 8 0 3.101071 2.757598 1.272518 12 8 0 1.682986 -1.844333 2.154594 13 8 0 1.445610 1.671809 2.364641 14 8 0 3.581307 -0.736458 1.613430 15 6 0 1.799956 2.376115 3.586223 16 1 0 1.001912 2.071287 4.272148 17 1 0 2.784080 2.038003 3.923938 18 1 0 1.800019 3.456258 3.408006 19 6 0 4.234563 -1.277520 2.792785 20 1 0 3.782533 -0.838168 3.686995 21 1 0 4.140418 -2.368162 2.805131 22 1 0 5.272777 -0.955029 2.656515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528562 0.000000 3 C 2.111802 1.579225 0.000000 4 C 1.341910 2.109650 1.528232 0.000000 5 H 2.230999 1.112259 2.249414 2.865787 0.000000 6 H 2.870435 2.251685 1.113209 2.229650 2.423212 7 H 2.241632 3.172573 2.342527 1.064131 3.885899 8 H 1.065082 2.342134 3.175469 2.244747 2.847408 9 C 3.277970 2.655153 1.506781 2.585994 3.445846 10 C 2.564015 1.504844 2.658259 3.264653 2.140526 11 O 4.413326 3.629551 2.431899 3.648434 4.218967 12 O 2.987238 2.453103 3.645218 3.887300 3.088272 13 O 3.351611 3.072341 2.374261 2.831243 4.093006 14 O 3.715895 2.338872 3.053894 4.133646 2.647595 15 C 4.783276 4.436985 3.728048 4.240700 5.418358 16 H 4.990225 4.884460 4.367309 4.567925 5.941157 17 H 5.261244 4.619655 4.094176 4.879844 5.497950 18 H 5.358904 5.072245 4.062523 4.571848 6.005653 19 C 4.950137 3.702782 4.418848 5.427324 4.011023 20 H 5.132193 4.083066 4.605437 5.496746 4.634042 21 H 5.197273 4.044298 5.060065 5.905932 4.227515 22 H 5.709218 4.328920 4.858818 6.061311 4.478101 6 7 8 9 10 6 H 0.000000 7 H 2.842369 0.000000 8 H 3.894385 2.905217 0.000000 9 C 2.132549 3.101204 4.286415 0.000000 10 C 3.457957 4.274592 3.066279 3.033711 0.000000 11 O 2.582503 4.042728 5.446011 1.207346 3.935045 12 O 4.549716 4.815839 3.123650 3.929941 1.204947 13 O 3.305445 3.239555 4.172975 1.374454 3.025034 14 O 3.596650 5.116815 4.363842 3.033671 1.378995 15 C 4.526073 4.496740 5.545090 2.406309 4.108106 16 H 5.288099 4.748159 5.585864 3.252474 4.435632 17 H 4.817845 5.300978 6.032443 2.732505 4.036035 18 H 4.682272 4.633304 6.190189 2.662561 4.977690 19 C 5.002302 6.373347 5.462034 4.105559 2.411939 20 H 5.333823 6.345169 5.638422 4.017542 2.741362 21 H 5.663306 6.895756 5.518456 4.973886 2.664701 22 H 5.247492 6.994524 6.315333 4.445846 3.258385 11 12 13 14 15 11 O 0.000000 12 O 4.895589 0.000000 13 O 2.261022 3.530400 0.000000 14 O 3.543342 2.263596 3.305340 0.000000 15 C 2.681727 4.458187 1.453916 4.093072 0.000000 16 H 3.724953 4.503330 1.998758 4.648171 1.095577 17 H 2.765562 4.406305 2.087345 3.697520 1.094016 18 H 2.596376 5.448028 2.097254 4.896157 1.094746 19 C 4.458497 2.690559 4.081680 1.452711 4.461603 20 H 4.384476 2.787242 3.675570 2.085787 3.777881 21 H 5.450006 2.595490 4.876207 2.096477 5.347526 22 H 4.518336 3.732209 4.651095 1.999218 4.901160 16 17 18 19 20 16 H 0.000000 17 H 1.816172 0.000000 18 H 1.817103 1.801668 0.000000 19 C 4.883959 3.791583 5.358558 0.000000 20 H 4.066840 3.053754 4.738174 1.094062 0.000000 21 H 5.631258 4.744014 6.305933 1.094768 1.801845 22 H 5.478061 4.093680 5.664295 1.095655 1.815591 21 22 21 H 0.000000 22 H 1.816939 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.139711 -2.441993 -0.483161 2 6 0 -0.502142 -1.454541 0.491243 3 6 0 0.975592 -1.001526 0.815324 4 6 0 1.395389 -2.059398 -0.204563 5 1 0 -0.998032 -1.929519 1.366235 6 1 0 1.269698 -1.235036 1.863279 7 1 0 2.377869 -2.322128 -0.517740 8 1 0 -0.342305 -3.141658 -1.125446 9 6 0 1.376386 0.421586 0.524628 10 6 0 -1.451479 -0.463425 -0.126013 11 8 0 1.793279 1.233648 1.314844 12 8 0 -2.039007 -0.519487 -1.176520 13 8 0 1.253780 0.701533 -0.815417 14 8 0 -1.643879 0.567713 0.769177 15 6 0 1.604175 2.049461 -1.232773 16 1 0 1.523352 1.985321 -2.323480 17 1 0 0.885113 2.756049 -0.807857 18 1 0 2.622085 2.288227 -0.908243 19 6 0 -2.543134 1.632088 0.358306 20 1 0 -2.095163 2.178040 -0.477296 21 1 0 -3.513412 1.212671 0.073411 22 1 0 -2.609583 2.247266 1.262518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0996434 0.9247167 0.6640538 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4792167287 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000029 -0.000632 -0.001276 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205797481525 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9948 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 -0.000009938 -0.000116318 0.000025488 2 6 -0.000048724 -0.000053853 -0.000104538 3 6 0.000035442 0.000033550 0.000108930 4 6 -0.000024163 0.000122978 -0.000005924 5 1 -0.000004097 0.000008324 -0.000001751 6 1 0.000008197 -0.000008141 -0.000027183 7 1 0.000004782 0.000007266 -0.000012229 8 1 0.000012449 -0.000002364 -0.000008131 9 6 -0.000052507 -0.000070360 -0.000013429 10 6 0.000099677 -0.000006127 0.000025718 11 8 0.000058100 0.000054475 -0.000001135 12 8 -0.000014089 0.000006946 0.000015638 13 8 -0.000064822 0.000114182 0.000018368 14 8 -0.000026789 -0.000071967 -0.000049902 15 6 0.000037761 -0.000020950 -0.000017055 16 1 0.000003945 -0.000017704 0.000013852 17 1 -0.000009594 0.000026877 -0.000002990 18 1 -0.000014843 -0.000026082 -0.000003759 19 6 0.000028950 -0.000003313 0.000061464 20 1 0.000002134 -0.000018363 -0.000010317 21 1 0.000000111 0.000029456 -0.000023548 22 1 -0.000021983 0.000011487 0.000012432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122978 RMS 0.000043500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110512 RMS 0.000028575 Search for a local minimum. Step number 21 out of a maximum of 117 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 12 13 14 15 16 17 18 19 20 21 DE= -1.17D-06 DEPred=-8.23D-07 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 9.1380D-01 5.1156D-02 Trust test= 1.43D+00 RLast= 1.71D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00094 0.00115 0.00282 0.00683 0.01207 Eigenvalues --- 0.01273 0.01294 0.01297 0.01443 0.03210 Eigenvalues --- 0.03324 0.03652 0.03924 0.04986 0.06480 Eigenvalues --- 0.06818 0.07510 0.09462 0.10380 0.10446 Eigenvalues --- 0.10942 0.11027 0.12078 0.13526 0.15598 Eigenvalues --- 0.15827 0.15995 0.16010 0.16024 0.16217 Eigenvalues --- 0.16551 0.18146 0.20255 0.22522 0.24712 Eigenvalues --- 0.24810 0.25276 0.25623 0.25975 0.27842 Eigenvalues --- 0.28606 0.30335 0.31965 0.32480 0.34942 Eigenvalues --- 0.37011 0.37082 0.37204 0.37227 0.37230 Eigenvalues --- 0.37245 0.37254 0.38654 0.39868 0.41069 Eigenvalues --- 0.41436 0.45437 0.62930 0.81235 0.87145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.10384831D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58822 -0.38894 -0.36322 0.18054 -0.01661 Iteration 1 RMS(Cart)= 0.00494381 RMS(Int)= 0.00002082 Iteration 2 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88856 0.00000 0.00021 -0.00001 0.00020 2.88876 R2 2.53584 0.00011 -0.00015 0.00012 -0.00003 2.53581 R3 2.01271 -0.00001 0.00000 -0.00002 -0.00002 2.01270 R4 2.98430 0.00010 -0.00018 0.00001 -0.00017 2.98413 R5 2.10187 0.00000 -0.00018 -0.00003 -0.00021 2.10165 R6 2.84374 0.00007 0.00033 0.00006 0.00039 2.84413 R7 2.88794 0.00001 0.00007 -0.00001 0.00006 2.88800 R8 2.10366 0.00002 0.00007 0.00005 0.00012 2.10378 R9 2.84740 0.00001 -0.00004 -0.00005 -0.00009 2.84732 R10 2.01092 0.00000 0.00004 -0.00001 0.00003 2.01094 R11 2.28155 0.00008 -0.00009 -0.00002 -0.00011 2.28144 R12 2.59734 0.00002 0.00021 -0.00004 0.00018 2.59752 R13 2.27702 0.00001 0.00012 -0.00005 0.00007 2.27709 R14 2.60592 -0.00003 -0.00040 -0.00015 -0.00056 2.60536 R15 2.74750 -0.00002 -0.00019 -0.00003 -0.00022 2.74728 R16 2.74523 0.00003 0.00000 0.00010 0.00010 2.74533 R17 2.07034 0.00001 0.00001 0.00004 0.00005 2.07039 R18 2.06739 -0.00002 0.00007 0.00001 0.00008 2.06747 R19 2.06877 -0.00003 0.00005 -0.00004 0.00001 2.06878 R20 2.06748 -0.00002 0.00005 0.00001 0.00005 2.06753 R21 2.06881 -0.00003 0.00002 -0.00005 -0.00002 2.06879 R22 2.07049 -0.00002 0.00006 -0.00001 0.00005 2.07054 A1 1.64727 0.00000 -0.00007 -0.00001 -0.00008 1.64719 A2 2.23794 -0.00001 -0.00018 -0.00004 -0.00022 2.23772 A3 2.39790 0.00001 0.00025 0.00005 0.00030 2.39820 A4 1.49393 0.00000 0.00001 0.00001 0.00003 1.49395 A5 1.99635 0.00000 0.00047 0.00001 0.00048 1.99683 A6 2.01406 0.00000 -0.00083 0.00002 -0.00081 2.01325 A7 1.95870 0.00000 0.00038 0.00007 0.00046 1.95916 A8 2.07780 0.00001 -0.00003 -0.00015 -0.00018 2.07761 A9 1.89935 -0.00001 0.00003 0.00003 0.00005 1.89940 A10 1.49223 0.00000 0.00001 0.00003 0.00003 1.49226 A11 1.96084 -0.00004 0.00012 -0.00014 -0.00002 1.96082 A12 2.07172 0.00008 -0.00031 0.00028 -0.00003 2.07170 A13 1.99376 0.00000 -0.00037 -0.00010 -0.00047 1.99329 A14 2.03976 -0.00002 0.00036 0.00001 0.00037 2.04013 A15 1.88542 -0.00001 0.00014 -0.00007 0.00007 1.88549 A16 1.64975 0.00000 0.00005 -0.00003 0.00002 1.64977 A17 2.39270 0.00001 -0.00020 0.00001 -0.00019 2.39252 A18 2.24073 -0.00001 0.00015 0.00001 0.00016 2.24089 A19 2.21533 -0.00003 0.00058 -0.00001 0.00057 2.21591 A20 1.93557 0.00005 -0.00051 0.00008 -0.00043 1.93513 A21 2.13167 -0.00003 -0.00006 -0.00008 -0.00013 2.13154 A22 2.25824 -0.00002 -0.00078 -0.00009 -0.00086 2.25738 A23 1.89043 0.00004 0.00036 0.00004 0.00040 1.89083 A24 2.13260 -0.00002 0.00040 0.00006 0.00047 2.13307 A25 2.03443 -0.00001 0.00008 -0.00003 0.00005 2.03448 A26 2.03826 0.00000 0.00001 0.00002 0.00002 2.03828 A27 1.78618 0.00000 -0.00006 -0.00003 -0.00009 1.78610 A28 1.90592 0.00003 0.00035 0.00035 0.00069 1.90661 A29 1.91898 -0.00002 -0.00019 -0.00026 -0.00045 1.91853 A30 1.95627 -0.00001 0.00012 0.00001 0.00013 1.95640 A31 1.95680 0.00001 -0.00011 0.00000 -0.00011 1.95669 A32 1.93385 0.00000 -0.00009 -0.00006 -0.00015 1.93370 A33 1.90516 0.00001 0.00023 0.00025 0.00047 1.90564 A34 1.91934 -0.00004 -0.00023 -0.00028 -0.00051 1.91883 A35 1.78801 0.00000 -0.00020 -0.00003 -0.00024 1.78777 A36 1.93405 0.00001 -0.00003 -0.00001 -0.00004 1.93401 A37 1.95515 0.00000 0.00017 0.00003 0.00020 1.95535 A38 1.95640 0.00001 0.00005 0.00005 0.00010 1.95650 D1 0.00295 0.00002 -0.00017 0.00013 -0.00004 0.00291 D2 -1.95938 0.00002 -0.00065 0.00004 -0.00061 -1.95999 D3 2.10026 0.00003 -0.00035 -0.00003 -0.00038 2.09988 D4 -3.12694 -0.00001 -0.00022 -0.00003 -0.00025 -3.12719 D5 1.19391 -0.00001 -0.00070 -0.00012 -0.00082 1.19309 D6 -1.02963 0.00001 -0.00040 -0.00019 -0.00059 -1.03022 D7 -0.00305 -0.00002 0.00018 -0.00014 0.00004 -0.00301 D8 -3.14106 -0.00004 0.00115 -0.00033 0.00081 -3.14024 D9 3.12497 0.00001 0.00023 0.00005 0.00028 3.12525 D10 -0.01304 -0.00001 0.00120 -0.00015 0.00105 -0.01199 D11 -0.00259 -0.00001 0.00015 -0.00012 0.00004 -0.00255 D12 -1.99892 -0.00001 0.00054 -0.00001 0.00054 -1.99839 D13 2.06177 -0.00002 0.00051 -0.00003 0.00048 2.06224 D14 1.99704 -0.00001 0.00071 -0.00009 0.00062 1.99766 D15 0.00070 0.00000 0.00110 0.00002 0.00112 0.00182 D16 -2.22179 -0.00002 0.00106 0.00000 0.00106 -2.22073 D17 -2.03935 -0.00002 0.00111 -0.00012 0.00100 -2.03835 D18 2.24750 -0.00001 0.00150 -0.00001 0.00150 2.24900 D19 0.02501 -0.00003 0.00147 -0.00003 0.00144 0.02644 D20 0.36077 -0.00002 0.00135 0.00148 0.00283 0.36360 D21 -2.84710 -0.00001 0.00106 0.00185 0.00292 -2.84418 D22 2.09881 -0.00001 0.00081 0.00143 0.00224 2.10105 D23 -1.10906 0.00000 0.00053 0.00180 0.00232 -1.10674 D24 -1.91062 -0.00001 0.00137 0.00142 0.00279 -1.90782 D25 1.16469 0.00000 0.00109 0.00179 0.00288 1.16757 D26 0.00295 0.00002 -0.00017 0.00013 -0.00004 0.00291 D27 3.14143 0.00003 -0.00101 0.00030 -0.00071 3.14072 D28 1.96661 -0.00003 -0.00008 -0.00002 -0.00010 1.96650 D29 -1.17810 -0.00001 -0.00092 0.00015 -0.00077 -1.17887 D30 -2.09161 -0.00007 0.00011 -0.00021 -0.00010 -2.09171 D31 1.04687 -0.00005 -0.00074 -0.00004 -0.00077 1.04610 D32 2.11300 -0.00002 -0.00116 -0.00001 -0.00116 2.11184 D33 -1.06580 -0.00004 -0.00076 -0.00023 -0.00099 -1.06679 D34 -2.42135 0.00002 -0.00111 0.00021 -0.00090 -2.42225 D35 0.68303 -0.00001 -0.00071 -0.00002 -0.00073 0.68230 D36 -0.14456 -0.00001 -0.00119 0.00001 -0.00118 -0.14574 D37 2.95982 -0.00004 -0.00080 -0.00021 -0.00101 2.95881 D38 3.13657 0.00001 -0.00003 0.00014 0.00011 3.13668 D39 -0.04015 -0.00001 0.00036 -0.00007 0.00029 -0.03986 D40 -3.13556 -0.00001 0.00024 -0.00015 0.00009 -3.13547 D41 -0.05449 0.00000 -0.00007 0.00018 0.00011 -0.05438 D42 3.04521 0.00003 0.00414 0.00471 0.00885 3.05406 D43 -1.16224 0.00004 0.00439 0.00487 0.00926 -1.15298 D44 0.96300 0.00003 0.00439 0.00484 0.00923 0.97223 D45 -1.17171 0.00003 0.00385 0.00428 0.00813 -1.16358 D46 0.95352 0.00003 0.00381 0.00424 0.00806 0.96157 D47 3.03641 0.00003 0.00366 0.00415 0.00781 3.04422 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.019537 0.001800 NO RMS Displacement 0.004944 0.001200 NO Predicted change in Energy=-7.431315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263353 -0.366114 -0.019012 2 6 0 1.781184 -0.432348 0.150178 3 6 0 1.737093 1.144004 0.067540 4 6 0 0.226911 0.973241 -0.093033 5 1 0 2.320366 -0.884302 -0.711154 6 1 0 2.251262 1.534872 -0.839231 7 1 0 -0.514462 1.727242 -0.212428 8 1 0 -0.432646 -1.171957 -0.043178 9 6 0 2.210173 1.944233 1.253323 10 6 0 2.260271 -1.084250 1.419300 11 8 0 3.103660 2.755955 1.271474 12 8 0 1.681955 -1.846243 2.152035 13 8 0 1.447432 1.671734 2.363886 14 8 0 3.579551 -0.734980 1.615061 15 6 0 1.802730 2.375513 3.585356 16 1 0 1.009800 2.063833 4.274169 17 1 0 2.790767 2.043863 3.918159 18 1 0 1.794388 3.455977 3.409257 19 6 0 4.231921 -1.276163 2.794915 20 1 0 3.772561 -0.844963 3.689393 21 1 0 4.146355 -2.367551 2.801355 22 1 0 5.268084 -0.944690 2.664475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528667 0.000000 3 C 2.111837 1.579132 0.000000 4 C 1.341893 2.109644 1.528265 0.000000 5 H 2.231341 1.112147 2.249577 2.866198 0.000000 6 H 2.870242 2.251634 1.113275 2.229403 2.423548 7 H 2.241549 3.172586 2.342658 1.064146 3.886533 8 H 1.065073 2.342104 3.175484 2.244855 2.847457 9 C 3.278208 2.655014 1.506736 2.586277 3.445565 10 C 2.563619 1.505049 2.658211 3.264196 2.140659 11 O 4.413617 3.629260 2.432149 3.649060 4.218511 12 O 2.986077 2.452830 3.645509 3.886768 3.087190 13 O 3.351577 3.072305 2.373944 2.830904 4.092824 14 O 3.715296 2.339143 3.052876 4.132287 2.649362 15 C 4.783060 4.436778 3.727728 4.240297 5.417964 16 H 4.989311 4.881932 4.367009 4.568891 5.938226 17 H 5.262806 4.620451 4.092340 4.879473 5.497815 18 H 5.357749 5.073544 4.063936 4.570230 6.007700 19 C 4.949334 3.703076 4.418139 5.425880 4.012495 20 H 5.127973 4.081896 4.606185 5.494019 4.634137 21 H 5.199801 4.045712 5.060564 5.907657 4.227526 22 H 5.708168 4.329279 4.855370 6.057701 4.481915 6 7 8 9 10 6 H 0.000000 7 H 2.842379 0.000000 8 H 3.894096 2.905287 0.000000 9 C 2.132615 3.101475 4.286729 0.000000 10 C 3.458445 4.273893 3.065670 3.033441 0.000000 11 O 2.583157 4.043640 5.446307 1.207287 3.934506 12 O 4.550134 4.815051 3.121723 3.931208 1.204983 13 O 3.305273 3.238750 4.173155 1.374548 3.024632 14 O 3.597239 5.114997 4.363305 3.030549 1.378699 15 C 4.526016 4.495864 5.545061 2.406323 4.107445 16 H 5.288467 4.750391 5.584843 3.252801 4.429942 17 H 4.814862 5.299673 6.035237 2.729170 4.038665 18 H 4.684979 4.629894 6.188437 2.665765 4.979020 19 C 5.003194 6.371240 5.461119 4.103038 2.411753 20 H 5.337265 6.341846 5.632297 4.019341 2.738175 21 H 5.663404 6.897349 5.521600 4.973598 2.667255 22 H 5.246466 6.989537 6.315169 4.437121 3.258355 11 12 13 14 15 11 O 0.000000 12 O 4.896617 0.000000 13 O 2.260972 3.532144 0.000000 14 O 3.539937 2.263652 3.301355 0.000000 15 C 2.681642 4.460069 1.453798 4.088315 0.000000 16 H 3.725515 4.499326 1.998610 4.637654 1.095603 17 H 2.758608 4.413795 2.087773 3.694376 1.094060 18 H 2.602756 5.450393 2.096831 4.895924 1.094752 19 C 4.455539 2.690840 4.077899 1.452764 4.456513 20 H 4.388664 2.781486 3.673820 2.086193 3.776576 21 H 5.447758 2.601279 4.877642 2.096151 5.348261 22 H 4.507767 3.733057 4.640411 1.999098 4.886763 16 17 18 19 20 16 H 0.000000 17 H 1.816312 0.000000 18 H 1.817063 1.801616 0.000000 19 C 4.870917 3.789614 5.358371 0.000000 20 H 4.054122 3.059669 4.742334 1.094091 0.000000 21 H 5.625329 4.748204 6.309895 1.094756 1.801834 22 H 5.456676 4.079249 5.655717 1.095683 1.815762 21 22 21 H 0.000000 22 H 1.817015 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.137143 -2.442231 -0.483036 2 6 0 -0.502753 -1.454557 0.492594 3 6 0 0.975618 -1.002499 0.814649 4 6 0 1.393396 -2.060348 -0.206141 5 1 0 -0.998239 -1.928938 1.367996 6 1 0 1.271267 -1.236944 1.862030 7 1 0 2.375205 -2.323248 -0.521325 8 1 0 -0.346419 -3.141524 -1.124549 9 6 0 1.376592 0.420584 0.524288 10 6 0 -1.451966 -0.462790 -0.124306 11 8 0 1.794078 1.232690 1.314055 12 8 0 -2.041890 -0.520810 -1.173404 13 8 0 1.253008 0.700572 -0.815755 14 8 0 -1.640359 0.570589 0.768693 15 6 0 1.603449 2.048261 -1.233436 16 1 0 1.512599 1.986534 -2.323520 17 1 0 0.890845 2.756637 -0.800579 18 1 0 2.625099 2.282871 -0.917730 19 6 0 -2.538890 1.635537 0.357536 20 1 0 -2.096273 2.173822 -0.485894 21 1 0 -3.512981 1.217407 0.084031 22 1 0 -2.595336 2.257316 1.257940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0995275 0.9256090 0.6642371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5149777593 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 -0.000434 0.000430 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205798588054 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9948 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 0.000066882 -0.000133572 -0.000030422 2 6 -0.000068873 -0.000086551 0.000031612 3 6 0.000046119 0.000076703 -0.000004522 4 6 -0.000043990 0.000132455 0.000064602 5 1 -0.000006484 0.000009868 -0.000023127 6 1 0.000017019 -0.000014663 -0.000000549 7 1 0.000023411 0.000012450 -0.000031095 8 1 -0.000000846 0.000007797 -0.000003643 9 6 -0.000144659 -0.000116472 0.000053742 10 6 -0.000091606 -0.000039174 -0.000096069 11 8 0.000100146 0.000083740 -0.000035593 12 8 0.000039785 0.000014466 0.000047132 13 8 -0.000069792 0.000101426 -0.000018436 14 8 0.000091561 -0.000053543 -0.000017147 15 6 0.000048404 0.000019166 0.000027443 16 1 0.000015548 -0.000015637 0.000013054 17 1 -0.000024434 0.000024503 -0.000007151 18 1 -0.000014052 -0.000039763 -0.000005813 19 6 0.000028555 -0.000002901 0.000049450 20 1 0.000012195 -0.000019115 -0.000017780 21 1 0.000005930 0.000036807 -0.000021254 22 1 -0.000030818 0.000002008 0.000025565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144659 RMS 0.000053895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143084 RMS 0.000039402 Search for a local minimum. Step number 22 out of a maximum of 117 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 12 13 14 15 16 17 18 19 20 21 22 DE= -1.11D-06 DEPred=-7.43D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 9.1380D-01 6.7721D-02 Trust test= 1.49D+00 RLast= 2.26D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00089 0.00110 0.00154 0.00682 0.01201 Eigenvalues --- 0.01258 0.01294 0.01296 0.01442 0.03192 Eigenvalues --- 0.03329 0.03649 0.03902 0.05264 0.06435 Eigenvalues --- 0.06956 0.07519 0.08483 0.10380 0.10445 Eigenvalues --- 0.10924 0.11026 0.11295 0.13538 0.15620 Eigenvalues --- 0.15899 0.15993 0.16010 0.16041 0.16171 Eigenvalues --- 0.16548 0.18322 0.20226 0.23296 0.24623 Eigenvalues --- 0.25090 0.25218 0.25642 0.25949 0.28191 Eigenvalues --- 0.28664 0.31763 0.32101 0.32807 0.35129 Eigenvalues --- 0.37076 0.37130 0.37203 0.37224 0.37230 Eigenvalues --- 0.37241 0.37250 0.38479 0.40873 0.41380 Eigenvalues --- 0.42528 0.47228 0.64689 0.81998 0.86818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.20308588D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30242 -0.90829 -0.77990 0.34966 0.03611 Iteration 1 RMS(Cart)= 0.00781385 RMS(Int)= 0.00005847 Iteration 2 RMS(Cart)= 0.00006019 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88876 -0.00003 0.00019 -0.00003 0.00016 2.88892 R2 2.53581 0.00012 0.00004 -0.00016 -0.00012 2.53569 R3 2.01270 -0.00001 -0.00005 0.00000 -0.00005 2.01265 R4 2.98413 0.00014 -0.00022 -0.00001 -0.00023 2.98390 R5 2.10165 0.00001 -0.00032 -0.00003 -0.00035 2.10130 R6 2.84413 0.00002 0.00064 -0.00011 0.00053 2.84466 R7 2.88800 -0.00002 0.00004 0.00007 0.00010 2.88811 R8 2.10378 0.00000 0.00022 0.00005 0.00027 2.10406 R9 2.84732 0.00002 -0.00022 -0.00001 -0.00023 2.84709 R10 2.01094 0.00000 0.00002 -0.00001 0.00002 2.01096 R11 2.28144 0.00013 -0.00007 0.00004 -0.00002 2.28142 R12 2.59752 0.00001 0.00025 -0.00003 0.00022 2.59774 R13 2.27709 0.00000 0.00008 0.00004 0.00012 2.27721 R14 2.60536 0.00010 -0.00069 0.00006 -0.00063 2.60473 R15 2.74728 0.00002 -0.00030 -0.00001 -0.00031 2.74697 R16 2.74533 0.00003 0.00020 -0.00003 0.00017 2.74550 R17 2.07039 0.00000 0.00009 0.00000 0.00009 2.07048 R18 2.06747 -0.00003 0.00007 0.00003 0.00010 2.06757 R19 2.06878 -0.00004 -0.00002 -0.00004 -0.00006 2.06872 R20 2.06753 -0.00003 0.00004 0.00002 0.00006 2.06759 R21 2.06879 -0.00004 -0.00007 -0.00005 -0.00012 2.06867 R22 2.07054 -0.00003 0.00003 -0.00002 0.00001 2.07055 A1 1.64719 0.00002 -0.00010 0.00000 -0.00010 1.64709 A2 2.23772 0.00000 -0.00028 0.00004 -0.00024 2.23748 A3 2.39820 -0.00002 0.00039 -0.00004 0.00034 2.39855 A4 1.49395 -0.00001 0.00004 0.00002 0.00007 1.49402 A5 1.99683 0.00000 0.00068 -0.00005 0.00062 1.99746 A6 2.01325 0.00002 -0.00099 0.00011 -0.00088 2.01237 A7 1.95916 -0.00001 0.00064 0.00001 0.00065 1.95981 A8 2.07761 0.00004 -0.00070 -0.00007 -0.00077 2.07684 A9 1.89940 -0.00003 0.00030 -0.00001 0.00029 1.89970 A10 1.49226 0.00000 0.00005 -0.00007 -0.00002 1.49224 A11 1.96082 -0.00004 -0.00022 -0.00005 -0.00027 1.96055 A12 2.07170 0.00009 0.00012 0.00012 0.00024 2.07194 A13 1.99329 0.00001 -0.00070 0.00004 -0.00066 1.99263 A14 2.04013 -0.00004 0.00060 -0.00002 0.00058 2.04072 A15 1.88549 -0.00002 0.00008 -0.00002 0.00006 1.88555 A16 1.64977 -0.00001 0.00001 0.00005 0.00005 1.64982 A17 2.39252 0.00003 -0.00023 -0.00001 -0.00024 2.39228 A18 2.24089 -0.00002 0.00022 -0.00003 0.00019 2.24108 A19 2.21591 -0.00010 0.00066 -0.00007 0.00059 2.21650 A20 1.93513 0.00011 -0.00048 0.00005 -0.00043 1.93470 A21 2.13154 -0.00001 -0.00017 0.00003 -0.00015 2.13139 A22 2.25738 0.00006 -0.00099 0.00012 -0.00087 2.25651 A23 1.89083 0.00002 0.00038 -0.00017 0.00021 1.89104 A24 2.13307 -0.00008 0.00064 0.00005 0.00069 2.13376 A25 2.03448 -0.00002 0.00009 -0.00009 0.00000 2.03448 A26 2.03828 0.00000 0.00009 -0.00010 -0.00001 2.03827 A27 1.78610 0.00001 -0.00005 -0.00014 -0.00019 1.78591 A28 1.90661 0.00002 0.00089 0.00047 0.00136 1.90797 A29 1.91853 -0.00003 -0.00054 -0.00042 -0.00097 1.91756 A30 1.95640 -0.00001 0.00009 0.00005 0.00015 1.95655 A31 1.95669 0.00001 -0.00013 0.00003 -0.00010 1.95659 A32 1.93370 0.00000 -0.00022 0.00000 -0.00022 1.93348 A33 1.90564 0.00001 0.00055 0.00037 0.00093 1.90656 A34 1.91883 -0.00003 -0.00067 -0.00038 -0.00106 1.91778 A35 1.78777 0.00002 -0.00024 -0.00014 -0.00039 1.78739 A36 1.93401 0.00001 -0.00003 0.00003 0.00000 1.93401 A37 1.95535 -0.00001 0.00019 0.00006 0.00025 1.95560 A38 1.95650 0.00000 0.00018 0.00005 0.00023 1.95673 D1 0.00291 0.00000 0.00000 -0.00018 -0.00018 0.00273 D2 -1.95999 0.00002 -0.00080 -0.00020 -0.00100 -1.96099 D3 2.09988 0.00004 -0.00094 -0.00024 -0.00118 2.09870 D4 -3.12719 -0.00002 -0.00030 -0.00014 -0.00044 -3.12763 D5 1.19309 0.00000 -0.00110 -0.00016 -0.00125 1.19184 D6 -1.03022 0.00002 -0.00125 -0.00019 -0.00144 -1.03166 D7 -0.00301 0.00000 0.00000 0.00019 0.00019 -0.00282 D8 -3.14024 -0.00005 0.00054 0.00003 0.00057 -3.13967 D9 3.12525 0.00002 0.00034 0.00014 0.00048 3.12573 D10 -0.01199 -0.00002 0.00089 -0.00002 0.00087 -0.01113 D11 -0.00255 0.00000 0.00000 0.00016 0.00016 -0.00239 D12 -1.99839 -0.00001 0.00076 0.00016 0.00091 -1.99747 D13 2.06224 -0.00003 0.00075 0.00013 0.00087 2.06311 D14 1.99766 -0.00001 0.00081 0.00011 0.00093 1.99859 D15 0.00182 -0.00002 0.00157 0.00011 0.00168 0.00350 D16 -2.22073 -0.00004 0.00156 0.00008 0.00164 -2.21909 D17 -2.03835 -0.00003 0.00126 0.00003 0.00129 -2.03706 D18 2.24900 -0.00003 0.00202 0.00003 0.00205 2.25105 D19 0.02644 -0.00005 0.00201 0.00000 0.00201 0.02845 D20 0.36360 -0.00002 0.00085 -0.00070 0.00015 0.36376 D21 -2.84418 -0.00002 0.00136 -0.00069 0.00067 -2.84352 D22 2.10105 0.00000 -0.00013 -0.00064 -0.00077 2.10028 D23 -1.10674 0.00000 0.00037 -0.00063 -0.00026 -1.10700 D24 -1.90782 -0.00001 0.00048 -0.00071 -0.00023 -1.90805 D25 1.16757 -0.00001 0.00098 -0.00070 0.00028 1.16786 D26 0.00291 0.00000 0.00000 -0.00018 -0.00018 0.00273 D27 3.14072 0.00004 -0.00047 -0.00004 -0.00052 3.14020 D28 1.96650 -0.00004 -0.00029 -0.00027 -0.00056 1.96595 D29 -1.17887 -0.00001 -0.00077 -0.00013 -0.00089 -1.17977 D30 -2.09171 -0.00010 -0.00028 -0.00028 -0.00056 -2.09227 D31 1.04610 -0.00006 -0.00076 -0.00014 -0.00090 1.04520 D32 2.11184 -0.00001 -0.00323 -0.00015 -0.00338 2.10846 D33 -1.06679 -0.00005 -0.00319 0.00026 -0.00293 -1.06973 D34 -2.42225 0.00002 -0.00271 -0.00018 -0.00289 -2.42513 D35 0.68230 -0.00001 -0.00266 0.00023 -0.00244 0.67987 D36 -0.14574 -0.00002 -0.00310 -0.00016 -0.00326 -0.14900 D37 2.95881 -0.00005 -0.00305 0.00024 -0.00281 2.95600 D38 3.13668 0.00002 0.00040 0.00019 0.00059 3.13727 D39 -0.03986 -0.00002 0.00046 0.00057 0.00104 -0.03882 D40 -3.13547 0.00000 -0.00010 0.00033 0.00023 -3.13524 D41 -0.05438 0.00000 0.00028 0.00035 0.00063 -0.05375 D42 3.05406 0.00003 0.01113 0.00682 0.01795 3.07201 D43 -1.15298 0.00003 0.01161 0.00702 0.01862 -1.13435 D44 0.97223 0.00003 0.01156 0.00705 0.01861 0.99084 D45 -1.16358 0.00003 0.01017 0.00619 0.01636 -1.14722 D46 0.96157 0.00002 0.01006 0.00623 0.01629 0.97786 D47 3.04422 0.00003 0.00983 0.00603 0.01587 3.06009 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.028105 0.001800 NO RMS Displacement 0.007815 0.001200 NO Predicted change in Energy=-1.037520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262953 -0.365731 -0.018887 2 6 0 1.780924 -0.432716 0.149510 3 6 0 1.737609 1.143569 0.067515 4 6 0 0.227180 0.973620 -0.092118 5 1 0 2.319901 -0.885158 -0.711452 6 1 0 2.250843 1.534246 -0.840044 7 1 0 -0.514090 1.727925 -0.210309 8 1 0 -0.433169 -1.171424 -0.043338 9 6 0 2.212663 1.943340 1.252665 10 6 0 2.259179 -1.084443 1.419365 11 8 0 3.108556 2.752381 1.271139 12 8 0 1.679135 -1.845545 2.151764 13 8 0 1.448582 1.673425 2.363082 14 8 0 3.578183 -0.735870 1.615869 15 6 0 1.804635 2.377369 3.584043 16 1 0 1.021271 2.052944 4.277978 17 1 0 2.799771 2.058736 3.908483 18 1 0 1.780024 3.458060 3.411096 19 6 0 4.229579 -1.277286 2.796265 20 1 0 3.759374 -0.859040 3.691299 21 1 0 4.157341 -2.369590 2.793306 22 1 0 5.262268 -0.931906 2.674610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528751 0.000000 3 C 2.111886 1.579011 0.000000 4 C 1.341829 2.109571 1.528320 0.000000 5 H 2.231700 1.111960 2.249797 2.866725 0.000000 6 H 2.869829 2.251440 1.113418 2.229105 2.423802 7 H 2.241391 3.172527 2.342820 1.064155 3.887268 8 H 1.065047 2.342026 3.175493 2.244918 2.847406 9 C 3.278723 2.654994 1.506616 2.586686 3.445236 10 C 2.563208 1.505327 2.657739 3.263316 2.140977 11 O 4.414096 3.628430 2.432382 3.650314 4.217147 12 O 2.984485 2.452646 3.644492 3.884698 3.087221 13 O 3.352260 3.073465 2.373587 2.830117 4.093690 14 O 3.714859 2.339285 3.052443 4.131441 2.649902 15 C 4.783564 4.437697 3.727295 4.239462 5.418566 16 H 4.988795 4.878507 4.366704 4.570915 5.934079 17 H 5.266661 4.623340 4.088858 4.878577 5.499144 18 H 5.356087 5.077016 4.066719 4.566868 6.012521 19 C 4.948751 3.703313 4.417753 5.424808 4.013068 20 H 5.121893 4.079251 4.607580 5.490837 4.632168 21 H 5.204819 4.048271 5.062344 5.911759 4.226471 22 H 5.706894 4.329560 4.850544 6.052928 4.486104 6 7 8 9 10 6 H 0.000000 7 H 2.842346 0.000000 8 H 3.893496 2.905280 0.000000 9 C 2.132662 3.101916 4.287401 0.000000 10 C 3.458689 4.272736 3.065258 3.032725 0.000000 11 O 2.583915 4.045709 5.446826 1.207275 3.932509 12 O 4.549808 4.812413 3.120055 3.930481 1.205047 13 O 3.304998 3.236880 4.174327 1.374664 3.025476 14 O 3.598161 5.113894 4.362753 3.028981 1.378364 15 C 4.525760 4.493926 5.546133 2.406281 4.108111 16 H 5.289144 4.754754 5.584417 3.253297 4.421231 17 H 4.808838 5.296750 6.041749 2.722385 4.045680 18 H 4.689875 4.622867 6.185747 2.672149 4.983063 19 C 5.004284 6.369708 5.460382 4.101595 2.411539 20 H 5.341961 6.338567 5.623390 4.024001 2.731863 21 H 5.663559 6.901710 5.527652 4.975611 2.672515 22 H 5.244367 6.983106 6.315269 4.425953 3.258443 11 12 13 14 15 11 O 0.000000 12 O 4.894862 0.000000 13 O 2.260973 3.532840 0.000000 14 O 3.536564 2.263834 3.301247 0.000000 15 C 2.681486 4.460961 1.453635 4.087963 0.000000 16 H 3.726533 4.489074 1.998363 4.626241 1.095653 17 H 2.744463 4.425528 2.088646 3.697544 1.094113 18 H 2.615798 5.452002 2.095975 4.903598 1.094719 19 C 4.452069 2.691294 4.077780 1.452854 4.456170 20 H 4.395805 2.769613 3.676588 2.086962 3.782440 21 H 5.445322 2.612987 4.885533 2.095429 5.356688 22 H 4.492458 3.734562 4.629147 1.998877 4.871713 16 17 18 19 20 16 H 0.000000 17 H 1.816486 0.000000 18 H 1.817014 1.801496 0.000000 19 C 4.855836 3.796107 5.366735 0.000000 20 H 4.039932 3.079192 4.757489 1.094124 0.000000 21 H 5.621209 4.764104 6.324145 1.094693 1.801812 22 H 5.428275 4.065744 5.651570 1.095690 1.815945 21 22 21 H 0.000000 22 H 1.817110 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.132776 -2.442785 -0.482234 2 6 0 -0.505066 -1.454097 0.493846 3 6 0 0.974001 -1.003797 0.814575 4 6 0 1.389630 -2.062191 -0.206608 5 1 0 -1.001177 -1.927049 1.369429 6 1 0 1.270318 -1.239418 1.861656 7 1 0 2.370754 -2.326103 -0.523105 8 1 0 -0.352428 -3.141736 -1.122835 9 6 0 1.376417 0.418883 0.524858 10 6 0 -1.452506 -0.460738 -0.123895 11 8 0 1.792712 1.231358 1.314855 12 8 0 -2.041895 -0.519163 -1.173345 13 8 0 1.255174 0.698348 -0.815627 14 8 0 -1.638832 0.573647 0.767853 15 6 0 1.607811 2.045249 -1.233431 16 1 0 1.500036 1.988121 -2.322273 17 1 0 0.907463 2.757652 -0.787248 18 1 0 2.635876 2.270960 -0.932521 19 6 0 -2.535581 1.639842 0.355719 20 1 0 -2.100671 2.166469 -0.499046 21 1 0 -3.515117 1.223990 0.098951 22 1 0 -2.577219 2.271401 1.250110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0993639 0.9260625 0.6644121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5317504578 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 0.000026 0.000808 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205800685693 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9948 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 0.000146641 -0.000207322 -0.000083293 2 6 -0.000069096 -0.000124960 0.000249657 3 6 0.000036397 0.000142641 -0.000207636 4 6 -0.000066975 0.000202280 0.000110459 5 1 0.000003263 0.000004397 -0.000058771 6 1 0.000017091 -0.000019768 0.000049877 7 1 0.000041173 0.000026654 -0.000038092 8 1 -0.000022810 0.000013309 0.000004562 9 6 -0.000182691 -0.000124172 0.000155761 10 6 -0.000351465 -0.000114231 -0.000229418 11 8 0.000081781 0.000066070 -0.000064766 12 8 0.000154945 0.000058814 0.000049421 13 8 -0.000055390 0.000081017 -0.000099450 14 8 0.000207852 -0.000046264 0.000044335 15 6 0.000053744 0.000065122 0.000098080 16 1 0.000031346 -0.000008314 0.000010364 17 1 -0.000034219 0.000017268 -0.000010410 18 1 -0.000014428 -0.000047924 -0.000008750 19 6 0.000005513 0.000013978 0.000013739 20 1 0.000023727 -0.000020668 -0.000016486 21 1 0.000017572 0.000033691 -0.000011979 22 1 -0.000023970 -0.000011618 0.000042795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351465 RMS 0.000102239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223271 RMS 0.000060784 Search for a local minimum. Step number 23 out of a maximum of 117 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.10D-06 DEPred=-1.04D-06 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 9.1380D-01 1.3063D-01 Trust test= 2.02D+00 RLast= 4.35D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 0 1 0 -1 1 -1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00044 0.00114 0.00127 0.00677 0.01184 Eigenvalues --- 0.01249 0.01294 0.01295 0.01445 0.03195 Eigenvalues --- 0.03330 0.03643 0.03856 0.05207 0.06161 Eigenvalues --- 0.06656 0.07545 0.08273 0.10381 0.10450 Eigenvalues --- 0.10897 0.11030 0.11219 0.13550 0.15624 Eigenvalues --- 0.15928 0.15988 0.16011 0.16060 0.16139 Eigenvalues --- 0.16575 0.18332 0.20235 0.23034 0.24573 Eigenvalues --- 0.25121 0.25295 0.25671 0.25964 0.28195 Eigenvalues --- 0.28734 0.31842 0.32114 0.33315 0.35773 Eigenvalues --- 0.37082 0.37162 0.37168 0.37206 0.37230 Eigenvalues --- 0.37231 0.37250 0.37986 0.40874 0.41601 Eigenvalues --- 0.43944 0.50336 0.72190 0.80675 0.91224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.04438538D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.68304 -1.47882 -0.80739 0.56490 0.03828 Iteration 1 RMS(Cart)= 0.01721773 RMS(Int)= 0.00028784 Iteration 2 RMS(Cart)= 0.00029618 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88892 -0.00005 0.00015 -0.00003 0.00013 2.88905 R2 2.53569 0.00019 -0.00013 0.00012 -0.00001 2.53568 R3 2.01265 0.00000 -0.00009 0.00001 -0.00008 2.01256 R4 2.98390 0.00022 -0.00024 0.00007 -0.00018 2.98372 R5 2.10130 0.00005 -0.00047 0.00009 -0.00038 2.10092 R6 2.84466 -0.00004 0.00070 0.00007 0.00077 2.84542 R7 2.88811 -0.00006 0.00018 -0.00010 0.00008 2.88819 R8 2.10406 -0.00004 0.00044 -0.00006 0.00038 2.10444 R9 2.84709 0.00005 -0.00036 0.00001 -0.00035 2.84675 R10 2.01096 -0.00001 0.00001 0.00000 0.00000 2.01096 R11 2.28142 0.00010 0.00003 0.00001 0.00004 2.28146 R12 2.59774 -0.00002 0.00023 0.00000 0.00023 2.59796 R13 2.27721 -0.00008 0.00016 -0.00006 0.00010 2.27731 R14 2.60473 0.00022 -0.00092 0.00022 -0.00070 2.60403 R15 2.74697 0.00010 -0.00043 0.00012 -0.00031 2.74666 R16 2.74550 0.00003 0.00029 0.00002 0.00032 2.74581 R17 2.07048 -0.00001 0.00016 0.00000 0.00015 2.07064 R18 2.06757 -0.00004 0.00012 0.00003 0.00016 2.06773 R19 2.06872 -0.00005 -0.00014 -0.00008 -0.00022 2.06850 R20 2.06759 -0.00003 0.00007 0.00003 0.00010 2.06770 R21 2.06867 -0.00003 -0.00022 -0.00007 -0.00029 2.06838 R22 2.07055 -0.00003 -0.00003 0.00001 -0.00001 2.07054 A1 1.64709 0.00004 -0.00012 0.00003 -0.00009 1.64700 A2 2.23748 0.00001 -0.00032 0.00006 -0.00026 2.23722 A3 2.39855 -0.00004 0.00045 -0.00009 0.00036 2.39890 A4 1.49402 -0.00004 0.00011 -0.00005 0.00006 1.49409 A5 1.99746 -0.00001 0.00074 -0.00010 0.00064 1.99810 A6 2.01237 0.00005 -0.00099 0.00021 -0.00079 2.01158 A7 1.95981 -0.00003 0.00083 -0.00012 0.00071 1.96052 A8 2.07684 0.00008 -0.00120 0.00003 -0.00117 2.07567 A9 1.89970 -0.00005 0.00045 0.00001 0.00046 1.90016 A10 1.49224 0.00002 -0.00007 0.00006 0.00000 1.49224 A11 1.96055 -0.00004 -0.00061 0.00007 -0.00053 1.96001 A12 2.07194 0.00008 0.00073 -0.00010 0.00063 2.07256 A13 1.99263 0.00002 -0.00092 0.00010 -0.00082 1.99181 A14 2.04072 -0.00006 0.00080 -0.00012 0.00068 2.04139 A15 1.88555 -0.00001 -0.00001 0.00000 -0.00001 1.88554 A16 1.64982 -0.00002 0.00007 -0.00005 0.00003 1.64985 A17 2.39228 0.00006 -0.00030 0.00010 -0.00020 2.39208 A18 2.24108 -0.00004 0.00022 -0.00005 0.00017 2.24125 A19 2.21650 -0.00016 0.00068 -0.00017 0.00051 2.21701 A20 1.93470 0.00016 -0.00043 0.00016 -0.00028 1.93443 A21 2.13139 -0.00001 -0.00023 0.00002 -0.00022 2.13118 A22 2.25651 0.00016 -0.00111 0.00030 -0.00082 2.25569 A23 1.89104 0.00003 0.00023 -0.00003 0.00020 1.89124 A24 2.13376 -0.00019 0.00095 -0.00025 0.00070 2.13446 A25 2.03448 -0.00004 -0.00006 -0.00003 -0.00009 2.03439 A26 2.03827 0.00000 -0.00004 -0.00004 -0.00007 2.03820 A27 1.78591 0.00003 -0.00030 -0.00002 -0.00032 1.78559 A28 1.90797 0.00001 0.00209 0.00073 0.00281 1.91078 A29 1.91756 -0.00003 -0.00151 -0.00072 -0.00223 1.91533 A30 1.95655 -0.00002 0.00016 0.00006 0.00023 1.95677 A31 1.95659 0.00001 -0.00009 -0.00001 -0.00010 1.95649 A32 1.93348 0.00001 -0.00031 -0.00004 -0.00035 1.93314 A33 1.90656 0.00002 0.00141 0.00069 0.00210 1.90866 A34 1.91778 -0.00001 -0.00167 -0.00057 -0.00224 1.91554 A35 1.78739 0.00005 -0.00058 0.00004 -0.00054 1.78685 A36 1.93401 0.00000 0.00006 -0.00007 -0.00002 1.93400 A37 1.95560 -0.00003 0.00032 0.00001 0.00033 1.95593 A38 1.95673 -0.00002 0.00040 -0.00008 0.00032 1.95705 D1 0.00273 -0.00002 -0.00019 0.00022 0.00003 0.00275 D2 -1.96099 0.00003 -0.00124 0.00038 -0.00086 -1.96184 D3 2.09870 0.00006 -0.00166 0.00026 -0.00140 2.09730 D4 -3.12763 -0.00004 -0.00060 -0.00004 -0.00063 -3.12827 D5 1.19184 0.00001 -0.00164 0.00012 -0.00152 1.19032 D6 -1.03166 0.00005 -0.00206 0.00000 -0.00206 -1.03372 D7 -0.00282 0.00002 0.00020 -0.00022 -0.00003 -0.00285 D8 -3.13967 -0.00004 0.00045 -0.00019 0.00026 -3.13941 D9 3.12573 0.00004 0.00066 0.00007 0.00073 3.12646 D10 -0.01113 -0.00002 0.00091 0.00011 0.00102 -0.01010 D11 -0.00239 0.00002 0.00017 -0.00019 -0.00002 -0.00242 D12 -1.99747 -0.00001 0.00125 -0.00033 0.00092 -1.99655 D13 2.06311 -0.00002 0.00120 -0.00031 0.00089 2.06400 D14 1.99859 -0.00001 0.00111 -0.00033 0.00077 1.99936 D15 0.00350 -0.00003 0.00219 -0.00047 0.00172 0.00522 D16 -2.21909 -0.00005 0.00214 -0.00045 0.00169 -2.21741 D17 -2.03706 -0.00003 0.00148 -0.00041 0.00107 -2.03599 D18 2.25105 -0.00006 0.00257 -0.00055 0.00202 2.25307 D19 0.02845 -0.00007 0.00252 -0.00053 0.00199 0.03044 D20 0.36376 -0.00003 0.00008 0.00011 0.00019 0.36394 D21 -2.84352 -0.00004 0.00132 0.00036 0.00167 -2.84184 D22 2.10028 0.00000 -0.00110 0.00020 -0.00090 2.09938 D23 -1.10700 0.00000 0.00014 0.00044 0.00058 -1.10641 D24 -1.90805 -0.00001 -0.00052 0.00006 -0.00046 -1.90851 D25 1.16786 -0.00002 0.00071 0.00031 0.00103 1.16888 D26 0.00273 -0.00002 -0.00019 0.00022 0.00003 0.00276 D27 3.14020 0.00003 -0.00041 0.00019 -0.00023 3.13998 D28 1.96595 -0.00005 -0.00098 0.00033 -0.00064 1.96530 D29 -1.17977 0.00001 -0.00120 0.00031 -0.00090 -1.18066 D30 -2.09227 -0.00011 -0.00114 0.00032 -0.00082 -2.09309 D31 1.04520 -0.00005 -0.00137 0.00029 -0.00108 1.04413 D32 2.10846 -0.00001 -0.00671 0.00202 -0.00469 2.10377 D33 -1.06973 -0.00005 -0.00625 0.00200 -0.00424 -1.07397 D34 -2.42513 0.00003 -0.00583 0.00196 -0.00387 -2.42900 D35 0.67987 -0.00002 -0.00537 0.00195 -0.00342 0.67644 D36 -0.14900 -0.00001 -0.00646 0.00200 -0.00446 -0.15346 D37 2.95600 -0.00005 -0.00600 0.00198 -0.00401 2.95199 D38 3.13727 0.00002 0.00101 0.00061 0.00162 3.13889 D39 -0.03882 -0.00002 0.00146 0.00059 0.00206 -0.03677 D40 -3.13524 0.00000 0.00016 0.00037 0.00053 -3.13470 D41 -0.05375 0.00001 0.00120 0.00062 0.00183 -0.05192 D42 3.07201 0.00003 0.02778 0.01156 0.03934 3.11135 D43 -1.13435 0.00003 0.02873 0.01194 0.04068 -1.09367 D44 0.99084 0.00002 0.02873 0.01191 0.04063 1.03147 D45 -1.14722 0.00002 0.02519 0.01058 0.03577 -1.11145 D46 0.97786 0.00002 0.02510 0.01057 0.03567 1.01353 D47 3.06009 0.00002 0.02449 0.01024 0.03473 3.09482 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.066048 0.001800 NO RMS Displacement 0.017227 0.001200 NO Predicted change in Energy=-1.937242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261661 -0.364282 -0.018369 2 6 0 1.779682 -0.434027 0.149047 3 6 0 1.739219 1.142273 0.067670 4 6 0 0.228342 0.975153 -0.091113 5 1 0 2.317753 -0.887740 -0.711551 6 1 0 2.252003 1.531812 -0.840879 7 1 0 -0.511763 1.730743 -0.208394 8 1 0 -0.435615 -1.168908 -0.043164 9 6 0 2.217331 1.941433 1.251770 10 6 0 2.256572 -1.085703 1.419924 11 8 0 3.117427 2.745824 1.270332 12 8 0 1.674031 -1.844835 2.152470 13 8 0 1.450824 1.676814 2.361938 14 8 0 3.575389 -0.738436 1.617380 15 6 0 1.807945 2.382260 3.581523 16 1 0 1.046838 2.029808 4.286597 17 1 0 2.818073 2.093687 3.887518 18 1 0 1.746592 3.462428 3.415299 19 6 0 4.225395 -1.280624 2.798393 20 1 0 3.732590 -0.891520 3.694477 21 1 0 4.182784 -2.374084 2.774953 22 1 0 5.249637 -0.905168 2.696020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528818 0.000000 3 C 2.111940 1.578918 0.000000 4 C 1.341822 2.109532 1.528362 0.000000 5 H 2.232045 1.111757 2.250076 2.867221 0.000000 6 H 2.869347 2.251125 1.113620 2.228727 2.423898 7 H 2.241299 3.172494 2.342952 1.064155 3.887902 8 H 1.065003 2.341909 3.175492 2.245025 2.847250 9 C 3.279363 2.655249 1.506433 2.587105 3.445133 10 C 2.562969 1.505733 2.657089 3.262526 2.141522 11 O 4.414625 3.627437 2.432535 3.651797 4.215463 12 O 2.983181 2.452600 3.643275 3.882784 3.087560 13 O 3.353512 3.075823 2.373304 2.829178 4.095710 14 O 3.714359 2.339493 3.051259 4.130140 2.651011 15 C 4.784737 4.440064 3.726855 4.238319 5.420636 16 H 4.988076 4.871023 4.366514 4.576743 5.925267 17 H 5.275681 4.630741 4.081709 4.877225 5.503696 18 H 5.351524 5.084473 4.073057 4.559226 6.023378 19 C 4.948235 3.703684 4.416826 5.423487 4.014121 20 H 5.109849 4.073478 4.611244 5.485883 4.627620 21 H 5.217007 4.053899 5.066079 5.921937 4.224130 22 H 5.704417 4.330084 4.839760 6.042940 4.495308 6 7 8 9 10 6 H 0.000000 7 H 2.842184 0.000000 8 H 3.892753 2.905354 0.000000 9 C 2.132645 3.102325 4.288264 0.000000 10 C 3.458704 4.271705 3.065195 3.032057 0.000000 11 O 2.584569 4.048214 5.447432 1.207295 3.929892 12 O 4.549279 4.810003 3.119021 3.929665 1.205098 13 O 3.304687 3.234387 4.176279 1.374784 3.027891 14 O 3.598390 5.112250 4.362438 3.026498 1.377991 15 C 4.525273 4.490989 5.548217 2.406174 4.111027 16 H 5.290693 4.766929 5.583573 3.253926 4.403144 17 H 4.795193 5.291127 6.056507 2.707626 4.063598 18 H 4.700827 4.607607 6.178371 2.686238 4.992704 19 C 5.004836 6.367870 5.460032 4.099514 2.411314 20 H 5.351087 6.334287 5.605430 4.035895 2.718442 21 H 5.661994 6.912940 5.542910 4.980640 2.684459 22 H 5.237780 6.969747 6.316231 4.402712 3.258750 11 12 13 14 15 11 O 0.000000 12 O 4.892414 0.000000 13 O 2.260963 3.534927 0.000000 14 O 3.531323 2.263980 3.301753 0.000000 15 C 2.681143 4.464130 1.453470 4.089066 0.000000 16 H 3.727985 4.467743 1.998029 4.602332 1.095734 17 H 2.713772 4.453221 2.090585 3.707826 1.094197 18 H 2.644540 5.455918 2.094150 4.921815 1.094604 19 C 4.446893 2.691656 4.078625 1.453021 4.458035 20 H 4.414202 2.743039 3.684895 2.088655 3.799296 21 H 5.441722 2.638453 4.903464 2.093860 5.377102 22 H 4.461912 3.736761 4.605347 1.998592 4.841130 16 17 18 19 20 16 H 0.000000 17 H 1.816760 0.000000 18 H 1.816924 1.801253 0.000000 19 C 4.824618 3.814803 5.387168 0.000000 20 H 4.012234 3.128109 4.793641 1.094178 0.000000 21 H 5.613688 4.802209 6.356882 1.094540 1.801720 22 H 5.367265 4.040458 5.644872 1.095682 1.816186 21 22 21 H 0.000000 22 H 1.817173 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.124352 -2.443733 -0.481202 2 6 0 -0.510347 -1.453136 0.495096 3 6 0 0.969948 -1.006418 0.814709 4 6 0 1.382306 -2.066165 -0.206461 5 1 0 -1.007886 -1.923913 1.370784 6 1 0 1.266209 -1.243612 1.861666 7 1 0 2.362489 -2.332588 -0.523771 8 1 0 -0.363259 -3.141892 -1.120765 9 6 0 1.376166 0.415146 0.525774 10 6 0 -1.454311 -0.456556 -0.123768 11 8 0 1.791195 1.227647 1.316441 12 8 0 -2.042896 -0.514287 -1.173767 13 8 0 1.259733 0.693985 -0.815391 14 8 0 -1.636277 0.579591 0.766258 15 6 0 1.618371 2.039155 -1.233092 16 1 0 1.473246 1.993250 -2.318202 17 1 0 0.946441 2.760159 -0.757771 18 1 0 2.659698 2.244183 -0.965214 19 6 0 -2.529626 1.648409 0.352946 20 1 0 -2.112810 2.150143 -0.525548 21 1 0 -3.520266 1.238212 0.132969 22 1 0 -2.539056 2.300358 1.233509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0991679 0.9263757 0.6645197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5363409878 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000320 0.000085 0.001736 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205804470013 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9948 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 0.000234203 -0.000217203 -0.000165901 2 6 -0.000041061 -0.000162779 0.000574360 3 6 0.000023903 0.000198564 -0.000498127 4 6 -0.000085035 0.000192454 0.000174687 5 1 0.000013427 -0.000002922 -0.000081817 6 1 0.000014477 -0.000021888 0.000114803 7 1 0.000054028 0.000038433 -0.000037728 8 1 -0.000052487 0.000017377 0.000022132 9 6 -0.000200846 -0.000081195 0.000274574 10 6 -0.000647188 -0.000136757 -0.000414925 11 8 0.000044601 0.000015871 -0.000086298 12 8 0.000262917 0.000084814 0.000046786 13 8 -0.000024159 0.000042535 -0.000193613 14 8 0.000349051 -0.000051351 0.000128585 15 6 0.000041062 0.000100827 0.000184563 16 1 0.000052964 0.000010209 0.000001580 17 1 -0.000035361 -0.000000766 -0.000014619 18 1 -0.000018845 -0.000046992 -0.000016773 19 6 -0.000042405 0.000050667 -0.000060481 20 1 0.000030802 -0.000017147 -0.000009205 21 1 0.000033047 0.000016424 -0.000000029 22 1 -0.000007095 -0.000029175 0.000057446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647188 RMS 0.000171880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356753 RMS 0.000084774 Search for a local minimum. Step number 24 out of a maximum of 117 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.78D-06 DEPred=-1.94D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 9.1380D-01 2.8132D-01 Trust test= 1.95D+00 RLast= 9.38D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 1 0 -1 1 -1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00024 0.00112 0.00130 0.00674 0.01171 Eigenvalues --- 0.01252 0.01293 0.01294 0.01448 0.03227 Eigenvalues --- 0.03331 0.03619 0.03844 0.04922 0.05920 Eigenvalues --- 0.06634 0.07539 0.08658 0.10381 0.10458 Eigenvalues --- 0.10877 0.11032 0.11185 0.13556 0.15627 Eigenvalues --- 0.15938 0.15982 0.16011 0.16069 0.16141 Eigenvalues --- 0.16615 0.18267 0.20298 0.22684 0.24544 Eigenvalues --- 0.25070 0.25363 0.25669 0.25974 0.28085 Eigenvalues --- 0.28758 0.31830 0.32113 0.33405 0.35941 Eigenvalues --- 0.36868 0.37095 0.37194 0.37206 0.37229 Eigenvalues --- 0.37231 0.37251 0.37572 0.40874 0.41613 Eigenvalues --- 0.44484 0.51302 0.71951 0.79327 0.95634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.04284757D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.06481 -2.82451 -1.00936 2.09048 -0.32141 Iteration 1 RMS(Cart)= 0.02819598 RMS(Int)= 0.00076211 Iteration 2 RMS(Cart)= 0.00078470 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88905 -0.00006 -0.00014 -0.00001 -0.00015 2.88889 R2 2.53568 0.00019 0.00009 -0.00011 -0.00003 2.53565 R3 2.01256 0.00002 -0.00010 0.00005 -0.00005 2.01251 R4 2.98372 0.00027 0.00003 0.00001 0.00004 2.98376 R5 2.10092 0.00007 -0.00023 0.00008 -0.00016 2.10076 R6 2.84542 -0.00018 0.00064 -0.00063 0.00001 2.84544 R7 2.88819 -0.00009 -0.00002 0.00010 0.00007 2.88826 R8 2.10444 -0.00009 0.00038 -0.00012 0.00026 2.10470 R9 2.84675 0.00009 -0.00041 0.00015 -0.00027 2.84648 R10 2.01096 -0.00001 -0.00005 0.00002 -0.00002 2.01094 R11 2.28146 0.00004 0.00025 -0.00011 0.00014 2.28160 R12 2.59796 -0.00006 0.00008 -0.00017 -0.00009 2.59787 R13 2.27731 -0.00015 0.00002 -0.00003 -0.00001 2.27729 R14 2.60403 0.00036 -0.00011 -0.00004 -0.00015 2.60388 R15 2.74666 0.00017 -0.00008 0.00004 -0.00004 2.74662 R16 2.74581 -0.00001 0.00036 -0.00016 0.00020 2.74601 R17 2.07064 -0.00004 0.00016 -0.00004 0.00012 2.07076 R18 2.06773 -0.00004 0.00013 0.00011 0.00024 2.06797 R19 2.06850 -0.00004 -0.00041 -0.00003 -0.00044 2.06806 R20 2.06770 -0.00003 0.00009 0.00008 0.00017 2.06787 R21 2.06838 -0.00002 -0.00046 0.00000 -0.00046 2.06793 R22 2.07054 -0.00002 -0.00011 0.00006 -0.00005 2.07049 A1 1.64700 0.00006 0.00000 -0.00001 -0.00001 1.64699 A2 2.23722 0.00002 -0.00002 0.00003 0.00001 2.23723 A3 2.39890 -0.00008 0.00003 -0.00003 0.00000 2.39890 A4 1.49409 -0.00006 0.00004 0.00004 0.00008 1.49417 A5 1.99810 -0.00001 0.00020 -0.00016 0.00003 1.99813 A6 2.01158 0.00007 0.00016 0.00007 0.00023 2.01181 A7 1.96052 -0.00005 0.00035 -0.00019 0.00016 1.96069 A8 2.07567 0.00015 -0.00160 0.00063 -0.00097 2.07470 A9 1.90016 -0.00008 0.00068 -0.00031 0.00036 1.90052 A10 1.49224 0.00003 -0.00003 -0.00008 -0.00011 1.49213 A11 1.96001 -0.00001 -0.00079 0.00024 -0.00054 1.95947 A12 2.07256 0.00004 0.00100 -0.00037 0.00063 2.07319 A13 1.99181 0.00004 -0.00051 0.00026 -0.00025 1.99156 A14 2.04139 -0.00008 0.00044 -0.00011 0.00033 2.04172 A15 1.88554 -0.00001 -0.00014 0.00006 -0.00007 1.88547 A16 1.64985 -0.00003 -0.00001 0.00005 0.00004 1.64989 A17 2.39208 0.00008 0.00003 0.00003 0.00006 2.39213 A18 2.24125 -0.00005 -0.00001 -0.00008 -0.00009 2.24116 A19 2.21701 -0.00020 -0.00020 0.00015 -0.00005 2.21695 A20 1.93443 0.00019 0.00034 -0.00016 0.00018 1.93461 A21 2.13118 0.00000 -0.00012 0.00003 -0.00009 2.13109 A22 2.25569 0.00025 0.00025 0.00008 0.00032 2.25601 A23 1.89124 0.00003 -0.00036 -0.00002 -0.00039 1.89086 A24 2.13446 -0.00028 0.00025 -0.00007 0.00018 2.13464 A25 2.03439 -0.00004 -0.00024 0.00001 -0.00022 2.03417 A26 2.03820 0.00000 -0.00017 -0.00009 -0.00026 2.03794 A27 1.78559 0.00005 -0.00039 0.00007 -0.00032 1.78527 A28 1.91078 -0.00002 0.00373 0.00064 0.00437 1.91515 A29 1.91533 -0.00005 -0.00317 -0.00093 -0.00410 1.91124 A30 1.95677 -0.00002 0.00017 0.00013 0.00030 1.95707 A31 1.95649 0.00001 0.00001 -0.00003 -0.00002 1.95647 A32 1.93314 0.00002 -0.00033 0.00009 -0.00023 1.93290 A33 1.90866 0.00002 0.00292 0.00069 0.00361 1.91227 A34 1.91554 0.00001 -0.00302 -0.00064 -0.00367 1.91187 A35 1.78685 0.00008 -0.00046 0.00001 -0.00045 1.78639 A36 1.93400 -0.00001 0.00001 -0.00002 -0.00001 1.93399 A37 1.95593 -0.00005 0.00021 0.00009 0.00030 1.95622 A38 1.95705 -0.00005 0.00032 -0.00012 0.00019 1.95724 D1 0.00275 -0.00006 0.00021 -0.00027 -0.00006 0.00269 D2 -1.96184 0.00003 -0.00023 -0.00006 -0.00029 -1.96213 D3 2.09730 0.00009 -0.00154 0.00047 -0.00106 2.09624 D4 -3.12827 -0.00005 -0.00063 0.00027 -0.00036 -3.12863 D5 1.19032 0.00003 -0.00106 0.00048 -0.00058 1.18974 D6 -1.03372 0.00010 -0.00237 0.00102 -0.00135 -1.03507 D7 -0.00285 0.00006 -0.00021 0.00028 0.00007 -0.00278 D8 -3.13941 -0.00002 -0.00102 0.00064 -0.00038 -3.13979 D9 3.12646 0.00005 0.00076 -0.00035 0.00041 3.12687 D10 -0.01010 -0.00003 -0.00005 0.00001 -0.00004 -0.01014 D11 -0.00242 0.00005 -0.00018 0.00024 0.00006 -0.00236 D12 -1.99655 -0.00001 0.00046 -0.00003 0.00043 -1.99612 D13 2.06400 -0.00002 0.00052 -0.00002 0.00050 2.06451 D14 1.99936 0.00000 0.00009 0.00006 0.00014 1.99950 D15 0.00522 -0.00005 0.00073 -0.00021 0.00052 0.00574 D16 -2.21741 -0.00006 0.00079 -0.00020 0.00059 -2.21681 D17 -2.03599 -0.00003 -0.00009 0.00001 -0.00008 -2.03606 D18 2.25307 -0.00008 0.00056 -0.00026 0.00030 2.25336 D19 0.03044 -0.00009 0.00062 -0.00025 0.00037 0.03081 D20 0.36394 -0.00003 -0.00449 -0.00013 -0.00462 0.35933 D21 -2.84184 -0.00006 -0.00213 -0.00040 -0.00253 -2.84437 D22 2.09938 0.00002 -0.00525 0.00033 -0.00491 2.09446 D23 -1.10641 -0.00001 -0.00288 0.00006 -0.00282 -1.10924 D24 -1.90851 0.00001 -0.00551 0.00032 -0.00519 -1.91370 D25 1.16888 -0.00003 -0.00315 0.00005 -0.00310 1.16579 D26 0.00276 -0.00006 0.00021 -0.00027 -0.00006 0.00269 D27 3.13998 0.00001 0.00091 -0.00059 0.00032 3.14030 D28 1.96530 -0.00005 -0.00072 -0.00001 -0.00074 1.96456 D29 -1.18066 0.00002 -0.00002 -0.00033 -0.00035 -1.18102 D30 -2.09309 -0.00010 -0.00101 0.00022 -0.00079 -2.09388 D31 1.04413 -0.00003 -0.00031 -0.00009 -0.00040 1.04373 D32 2.10377 -0.00001 -0.00472 -0.00167 -0.00639 2.09738 D33 -1.07397 -0.00004 -0.00428 -0.00095 -0.00524 -1.07921 D34 -2.42900 0.00001 -0.00385 -0.00208 -0.00593 -2.43493 D35 0.67644 -0.00002 -0.00341 -0.00136 -0.00478 0.67167 D36 -0.15346 -0.00001 -0.00432 -0.00175 -0.00608 -0.15953 D37 2.95199 -0.00005 -0.00389 -0.00104 -0.00493 2.94706 D38 3.13889 0.00002 0.00271 0.00021 0.00293 -3.14136 D39 -0.03677 -0.00001 0.00312 0.00089 0.00401 -0.03276 D40 -3.13470 0.00002 0.00088 0.00107 0.00195 -3.13275 D41 -0.05192 0.00001 0.00304 0.00083 0.00387 -0.04805 D42 3.11135 0.00003 0.05405 0.01195 0.06601 -3.10583 D43 -1.09367 0.00002 0.05571 0.01243 0.06814 -1.02553 D44 1.03147 0.00001 0.05567 0.01236 0.06803 1.09950 D45 -1.11145 0.00002 0.04905 0.01100 0.06005 -1.05140 D46 1.01353 0.00002 0.04900 0.01101 0.06001 1.07354 D47 3.09482 0.00002 0.04775 0.01058 0.05833 -3.13003 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.120630 0.001800 NO RMS Displacement 0.028233 0.001200 NO Predicted change in Energy=-5.792386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259966 -0.361263 -0.017004 2 6 0 1.777591 -0.436020 0.151099 3 6 0 1.742630 1.140372 0.068543 4 6 0 0.231218 0.978213 -0.090672 5 1 0 2.314457 -0.892360 -0.708756 6 1 0 2.256960 1.526919 -0.840582 7 1 0 -0.506191 1.736247 -0.209050 8 1 0 -0.439978 -1.163532 -0.041791 9 6 0 2.223389 1.939467 1.251433 10 6 0 2.252060 -1.087099 1.423196 11 8 0 3.130116 2.736484 1.270234 12 8 0 1.665667 -1.839638 2.159452 13 8 0 1.452129 1.684009 2.360396 14 8 0 3.572873 -0.746356 1.618102 15 6 0 1.809262 2.393568 3.577562 16 1 0 1.087650 1.995565 4.299809 17 1 0 2.841604 2.157521 3.853412 18 1 0 1.685790 3.469866 3.422699 19 6 0 4.221893 -1.291120 2.798603 20 1 0 3.696844 -0.949662 3.695904 21 1 0 4.225839 -2.383982 2.742692 22 1 0 5.230943 -0.870295 2.726563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528736 0.000000 3 C 2.111994 1.578939 0.000000 4 C 1.341808 2.109449 1.528402 0.000000 5 H 2.231931 1.111675 2.250150 2.867220 0.000000 6 H 2.869059 2.250856 1.113760 2.228693 2.423550 7 H 2.241300 3.172399 2.342931 1.064144 3.887844 8 H 1.064975 2.341815 3.175520 2.244987 2.846979 9 C 3.279836 2.655637 1.506291 2.587277 3.445269 10 C 2.563094 1.505741 2.656357 3.262072 2.141736 11 O 4.414836 3.625819 2.432437 3.653381 4.213099 12 O 2.983043 2.452785 3.641193 3.880848 3.089479 13 O 3.355059 3.079195 2.373294 2.827809 4.098899 14 O 3.714461 2.339112 3.051338 4.130460 2.649377 15 C 4.786472 4.443897 3.726682 4.236673 5.424487 16 H 4.987441 4.858026 4.366231 4.587462 5.910236 17 H 5.290487 4.643889 4.070329 4.874494 5.512988 18 H 5.342479 5.095855 4.084132 4.546195 6.040956 19 C 4.948650 3.703388 4.417253 5.424322 4.012342 20 H 5.093528 4.063619 4.620059 5.483194 4.616850 21 H 5.237887 4.062614 5.073310 5.940480 4.217916 22 H 5.700604 4.329809 4.824540 6.029183 4.506417 6 7 8 9 10 6 H 0.000000 7 H 2.842122 0.000000 8 H 3.892309 2.905353 0.000000 9 C 2.132569 3.102406 4.288888 0.000000 10 C 3.458006 4.271236 3.065795 3.031572 0.000000 11 O 2.584762 4.051109 5.447670 1.207370 3.926088 12 O 4.547916 4.807673 3.120310 3.926473 1.205091 13 O 3.304344 3.231068 4.178405 1.374736 3.032701 14 O 3.597851 5.112785 4.362598 3.028069 1.377912 15 C 4.524546 4.486851 5.550834 2.405948 4.117331 16 H 5.292498 4.789299 5.582386 3.253559 4.374194 17 H 4.772112 5.280986 6.080361 2.683288 4.096472 18 H 4.719835 4.582556 6.163600 2.710263 5.008454 19 C 5.004595 6.369121 5.460510 4.101761 2.411144 20 H 5.365298 6.334688 5.579373 4.061228 2.696571 21 H 5.657870 6.934059 5.568904 4.992582 2.705324 22 H 5.226446 6.951734 6.317367 4.372203 3.258760 11 12 13 14 15 11 O 0.000000 12 O 4.886329 0.000000 13 O 2.260928 3.535826 0.000000 14 O 3.528062 2.264014 3.309868 0.000000 15 C 2.680674 4.466731 1.453448 4.099869 0.000000 16 H 3.728131 4.429899 1.997808 4.570122 1.095797 17 H 2.662940 4.497734 2.093789 3.736826 1.094323 18 H 2.693888 5.457749 2.091021 4.959252 1.094370 19 C 4.444039 2.691409 4.088400 1.453126 4.472638 20 H 4.448902 2.697855 3.709252 2.091402 3.841114 21 H 5.439478 2.681597 4.938438 2.091145 5.418656 22 H 4.420772 3.737972 4.575804 1.998310 4.804675 16 17 18 19 20 16 H 0.000000 17 H 1.817102 0.000000 18 H 1.816772 1.801019 0.000000 19 C 4.783241 3.861469 5.430313 0.000000 20 H 3.980823 3.226582 4.863251 1.094267 0.000000 21 H 5.608322 4.875968 6.417304 1.094299 1.801589 22 H 5.277797 4.018259 5.647098 1.095657 1.816420 21 22 21 H 0.000000 22 H 1.817070 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.115543 -2.444504 -0.479474 2 6 0 -0.517707 -1.450924 0.494604 3 6 0 0.963419 -1.008694 0.816704 4 6 0 1.374190 -2.070763 -0.202751 5 1 0 -1.018633 -1.919149 1.369624 6 1 0 1.256487 -1.246502 1.864569 7 1 0 2.354117 -2.340832 -0.517721 8 1 0 -0.373119 -3.141858 -1.119066 9 6 0 1.375454 0.411124 0.528165 10 6 0 -1.456214 -0.450832 -0.126907 11 8 0 1.786187 1.224223 1.320573 12 8 0 -2.039316 -0.504362 -1.180173 13 8 0 1.269158 0.688158 -0.814166 14 8 0 -1.638442 0.584479 0.763916 15 6 0 1.638050 2.030596 -1.231647 16 1 0 1.432948 2.004805 -2.307770 17 1 0 1.014835 2.763864 -0.710626 18 1 0 2.697806 2.201293 -1.018511 19 6 0 -2.528955 1.655340 0.349408 20 1 0 -2.143404 2.119942 -0.563235 21 1 0 -3.533677 1.253485 0.186508 22 1 0 -2.490741 2.336912 1.206416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0993056 0.9250138 0.6643300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4783467167 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000322 0.000874 0.002043 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205810956281 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9948 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 0.000215573 -0.000225900 -0.000170642 2 6 -0.000011117 -0.000137435 0.000652468 3 6 -0.000031176 0.000209700 -0.000672958 4 6 -0.000069997 0.000215660 0.000150819 5 1 0.000033341 -0.000012869 -0.000098110 6 1 -0.000004691 -0.000018043 0.000156026 7 1 0.000045501 0.000040350 -0.000020518 8 1 -0.000064711 0.000011424 0.000032229 9 6 -0.000113598 -0.000021631 0.000288884 10 6 -0.000701708 -0.000127554 -0.000429172 11 8 -0.000011099 -0.000035393 -0.000081202 12 8 0.000284189 0.000071222 0.000041314 13 8 0.000014244 0.000007686 -0.000230584 14 8 0.000362298 -0.000082136 0.000202346 15 6 -0.000009927 0.000076916 0.000235636 16 1 0.000066471 0.000041948 0.000005086 17 1 -0.000016183 -0.000024380 -0.000010161 18 1 -0.000028287 -0.000019938 -0.000018126 19 6 -0.000060079 0.000101015 -0.000127863 20 1 0.000027477 -0.000008228 0.000010997 21 1 0.000046872 -0.000017572 0.000010955 22 1 0.000026609 -0.000044842 0.000072575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701708 RMS 0.000191403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397575 RMS 0.000090690 Search for a local minimum. Step number 25 out of a maximum of 117 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.49D-06 DEPred=-5.79D-07 R= 1.12D+01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 9.1380D-01 4.7089D-01 Trust test= 1.12D+01 RLast= 1.57D-01 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 1 0 -1 1 -1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00014 0.00112 0.00126 0.00665 0.01149 Eigenvalues --- 0.01260 0.01293 0.01295 0.01451 0.03261 Eigenvalues --- 0.03330 0.03594 0.03872 0.04640 0.05883 Eigenvalues --- 0.06645 0.07528 0.09113 0.10381 0.10469 Eigenvalues --- 0.10845 0.11033 0.11132 0.13575 0.15629 Eigenvalues --- 0.15932 0.15975 0.16013 0.16066 0.16150 Eigenvalues --- 0.16734 0.18269 0.20474 0.22160 0.24652 Eigenvalues --- 0.25038 0.25399 0.25702 0.26116 0.28025 Eigenvalues --- 0.28882 0.31791 0.31850 0.33405 0.35855 Eigenvalues --- 0.36542 0.37096 0.37203 0.37222 0.37231 Eigenvalues --- 0.37233 0.37253 0.37540 0.40841 0.41631 Eigenvalues --- 0.44708 0.49797 0.65743 0.79593 0.93713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.27752528D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.81387 -2.16994 -1.28133 2.34047 -0.70307 Iteration 1 RMS(Cart)= 0.03935434 RMS(Int)= 0.00145541 Iteration 2 RMS(Cart)= 0.00150275 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88889 -0.00002 -0.00044 0.00018 -0.00027 2.88863 R2 2.53565 0.00021 0.00014 0.00004 0.00018 2.53583 R3 2.01251 0.00003 0.00000 0.00003 0.00003 2.01254 R4 2.98376 0.00028 0.00039 0.00020 0.00059 2.98435 R5 2.10076 0.00010 0.00028 0.00009 0.00038 2.10114 R6 2.84544 -0.00014 -0.00084 0.00043 -0.00041 2.84503 R7 2.88826 -0.00010 -0.00002 -0.00012 -0.00014 2.88812 R8 2.10470 -0.00014 -0.00002 -0.00021 -0.00023 2.10447 R9 2.84648 0.00013 -0.00006 0.00022 0.00017 2.84664 R10 2.01094 0.00000 -0.00005 0.00001 -0.00004 2.01090 R11 2.28160 -0.00003 0.00020 -0.00003 0.00017 2.28177 R12 2.59787 -0.00004 -0.00048 0.00022 -0.00026 2.59761 R13 2.27729 -0.00016 -0.00021 0.00012 -0.00009 2.27720 R14 2.60388 0.00040 0.00062 0.00028 0.00091 2.60478 R15 2.74662 0.00022 0.00038 0.00019 0.00057 2.74719 R16 2.74601 -0.00002 0.00004 0.00001 0.00005 2.74606 R17 2.07076 -0.00006 0.00004 -0.00008 -0.00004 2.07072 R18 2.06797 -0.00001 0.00027 0.00013 0.00040 2.06837 R19 2.06806 -0.00001 -0.00061 0.00006 -0.00055 2.06751 R20 2.06787 -0.00001 0.00021 0.00010 0.00031 2.06817 R21 2.06793 0.00002 -0.00055 0.00008 -0.00047 2.06746 R22 2.07049 0.00000 -0.00006 0.00007 0.00001 2.07050 A1 1.64699 0.00006 0.00012 0.00006 0.00018 1.64717 A2 2.23723 0.00002 0.00036 -0.00002 0.00033 2.23756 A3 2.39890 -0.00008 -0.00047 -0.00004 -0.00052 2.39839 A4 1.49417 -0.00008 0.00004 -0.00016 -0.00012 1.49405 A5 1.99813 -0.00001 -0.00084 0.00015 -0.00069 1.99744 A6 2.01181 0.00007 0.00157 -0.00026 0.00131 2.01313 A7 1.96069 -0.00005 -0.00070 -0.00014 -0.00084 1.95985 A8 2.07470 0.00018 -0.00020 0.00044 0.00024 2.07495 A9 1.90052 -0.00010 0.00006 -0.00003 0.00002 1.90054 A10 1.49213 0.00006 -0.00014 0.00010 -0.00003 1.49210 A11 1.95947 0.00002 -0.00037 0.00036 0.00000 1.95946 A12 2.07319 -0.00003 0.00050 -0.00093 -0.00043 2.07276 A13 1.99156 0.00004 0.00058 0.00014 0.00072 1.99227 A14 2.04172 -0.00008 -0.00035 0.00018 -0.00017 2.04155 A15 1.88547 0.00000 -0.00018 0.00014 -0.00004 1.88543 A16 1.64989 -0.00004 -0.00002 -0.00001 -0.00002 1.64986 A17 2.39213 0.00008 0.00044 -0.00001 0.00043 2.39256 A18 2.24116 -0.00004 -0.00042 0.00002 -0.00040 2.24076 A19 2.21695 -0.00017 -0.00084 0.00020 -0.00065 2.21630 A20 1.93461 0.00014 0.00083 -0.00036 0.00047 1.93508 A21 2.13109 0.00002 0.00006 0.00017 0.00023 2.13132 A22 2.25601 0.00025 0.00169 -0.00010 0.00159 2.25761 A23 1.89086 0.00007 -0.00083 0.00033 -0.00050 1.89035 A24 2.13464 -0.00032 -0.00072 -0.00025 -0.00098 2.13366 A25 2.03417 0.00003 -0.00034 0.00061 0.00026 2.03443 A26 2.03794 0.00006 -0.00041 0.00055 0.00013 2.03807 A27 1.78527 0.00009 -0.00021 0.00063 0.00041 1.78568 A28 1.91515 -0.00004 0.00519 0.00040 0.00559 1.92074 A29 1.91124 -0.00005 -0.00537 -0.00075 -0.00612 1.90512 A30 1.95707 -0.00003 0.00032 -0.00010 0.00021 1.95729 A31 1.95647 -0.00001 0.00009 -0.00029 -0.00020 1.95627 A32 1.93290 0.00003 -0.00005 0.00013 0.00009 1.93299 A33 1.91227 0.00002 0.00461 0.00054 0.00515 1.91742 A34 1.91187 0.00003 -0.00448 -0.00048 -0.00496 1.90692 A35 1.78639 0.00012 -0.00016 0.00054 0.00037 1.78676 A36 1.93399 -0.00002 -0.00005 -0.00006 -0.00011 1.93388 A37 1.95622 -0.00006 0.00015 -0.00013 0.00002 1.95624 A38 1.95724 -0.00008 -0.00007 -0.00036 -0.00043 1.95681 D1 0.00269 -0.00007 0.00014 -0.00002 0.00012 0.00281 D2 -1.96213 0.00002 0.00099 0.00019 0.00118 -1.96095 D3 2.09624 0.00011 0.00023 0.00035 0.00058 2.09682 D4 -3.12863 -0.00005 0.00012 0.00035 0.00047 -3.12815 D5 1.18974 0.00004 0.00097 0.00056 0.00153 1.19127 D6 -1.03507 0.00012 0.00021 0.00071 0.00093 -1.03415 D7 -0.00278 0.00007 -0.00015 0.00002 -0.00013 -0.00291 D8 -3.13979 0.00001 -0.00114 0.00009 -0.00105 -3.14084 D9 3.12687 0.00006 -0.00012 -0.00041 -0.00052 3.12634 D10 -0.01014 -0.00001 -0.00111 -0.00034 -0.00145 -0.01159 D11 -0.00236 0.00006 -0.00013 0.00002 -0.00011 -0.00247 D12 -1.99612 -0.00001 -0.00066 -0.00021 -0.00087 -1.99699 D13 2.06451 0.00000 -0.00050 0.00009 -0.00041 2.06410 D14 1.99950 0.00001 -0.00110 0.00010 -0.00100 1.99850 D15 0.00574 -0.00006 -0.00164 -0.00013 -0.00176 0.00398 D16 -2.21681 -0.00005 -0.00147 0.00017 -0.00130 -2.21812 D17 -2.03606 -0.00001 -0.00194 0.00033 -0.00161 -2.03767 D18 2.25336 -0.00007 -0.00247 0.00010 -0.00237 2.25099 D19 0.03081 -0.00007 -0.00231 0.00040 -0.00191 0.02890 D20 0.35933 -0.00002 -0.00670 -0.00197 -0.00867 0.35066 D21 -2.84437 -0.00007 -0.00422 -0.00246 -0.00667 -2.85104 D22 2.09446 0.00002 -0.00576 -0.00209 -0.00785 2.08661 D23 -1.10924 -0.00002 -0.00327 -0.00258 -0.00585 -1.11509 D24 -1.91370 0.00002 -0.00691 -0.00193 -0.00884 -1.92254 D25 1.16579 -0.00003 -0.00442 -0.00242 -0.00684 1.15895 D26 0.00269 -0.00007 0.00014 -0.00002 0.00012 0.00282 D27 3.14030 -0.00001 0.00101 -0.00008 0.00093 3.14123 D28 1.96456 -0.00002 -0.00027 0.00044 0.00018 1.96474 D29 -1.18102 0.00004 0.00060 0.00038 0.00098 -1.18003 D30 -2.09388 -0.00006 -0.00029 0.00095 0.00066 -2.09321 D31 1.04373 0.00000 0.00058 0.00089 0.00147 1.04520 D32 2.09738 0.00000 -0.00519 -0.00176 -0.00695 2.09044 D33 -1.07921 -0.00003 -0.00388 -0.00140 -0.00529 -1.08449 D34 -2.43493 0.00000 -0.00528 -0.00208 -0.00736 -2.44229 D35 0.67167 -0.00002 -0.00397 -0.00173 -0.00570 0.66597 D36 -0.15953 -0.00001 -0.00493 -0.00160 -0.00653 -0.16606 D37 2.94706 -0.00003 -0.00362 -0.00125 -0.00487 2.94219 D38 -3.14136 0.00002 0.00384 0.00054 0.00438 -3.13698 D39 -0.03276 -0.00001 0.00505 0.00087 0.00592 -0.02683 D40 -3.13275 0.00003 0.00304 0.00110 0.00414 -3.12861 D41 -0.04805 0.00001 0.00542 0.00066 0.00608 -0.04197 D42 -3.10583 0.00001 0.08254 0.00925 0.09179 -3.01404 D43 -1.02553 0.00002 0.08513 0.00965 0.09479 -0.93074 D44 1.09950 0.00000 0.08494 0.00959 0.09452 1.19403 D45 -1.05140 0.00001 0.07511 0.00886 0.08398 -0.96743 D46 1.07354 0.00002 0.07513 0.00882 0.08395 1.15749 D47 -3.13003 0.00001 0.07295 0.00848 0.08143 -3.04859 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.176224 0.001800 NO RMS Displacement 0.039458 0.001200 NO Predicted change in Energy=-1.711402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257582 -0.355938 -0.013942 2 6 0 1.774446 -0.438153 0.156252 3 6 0 1.747661 1.138462 0.069054 4 6 0 0.235731 0.983531 -0.091718 5 1 0 2.309497 -0.899011 -0.702581 6 1 0 2.265798 1.519713 -0.839998 7 1 0 -0.497251 1.745197 -0.214044 8 1 0 -0.446845 -1.154347 -0.036934 9 6 0 2.230712 1.938029 1.250803 10 6 0 2.245738 -1.088191 1.429806 11 8 0 3.146028 2.725300 1.269956 12 8 0 1.654707 -1.829946 2.173182 13 8 0 1.452613 1.694948 2.357598 14 8 0 3.570963 -0.759628 1.618981 15 6 0 1.807862 2.410794 3.571990 16 1 0 1.146054 1.952516 4.315440 17 1 0 2.864983 2.250775 3.806288 18 1 0 1.597982 3.475820 3.435341 19 6 0 4.219972 -1.309569 2.797117 20 1 0 3.655896 -1.035927 3.694177 21 1 0 4.287662 -2.396956 2.697328 22 1 0 5.204919 -0.830514 2.767747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528595 0.000000 3 C 2.111979 1.579251 0.000000 4 C 1.341903 2.109578 1.528327 0.000000 5 H 2.231480 1.111874 2.249972 2.866640 0.000000 6 H 2.869384 2.251040 1.113640 2.229032 2.423019 7 H 2.241559 3.172498 2.342627 1.064125 3.886945 8 H 1.064990 2.341878 3.175541 2.244869 2.847052 9 C 3.279498 2.655647 1.506380 2.587156 3.445391 10 C 2.563858 1.505525 2.656635 3.263004 2.141711 11 O 4.414243 3.623397 2.432212 3.654824 4.210264 12 O 2.984656 2.453453 3.639703 3.880582 3.092798 13 O 3.355359 3.082145 2.373640 2.825962 4.102142 14 O 3.715898 2.338888 3.054415 4.133868 2.645822 15 C 4.787179 4.448020 3.727334 4.234552 5.429402 16 H 4.986170 4.838287 4.365365 4.603332 5.887728 17 H 5.309205 4.662871 4.056177 4.869633 5.528076 18 H 5.326969 5.109085 4.100919 4.528507 6.063646 19 C 4.950959 3.703259 4.421256 5.429351 4.008286 20 H 5.075536 4.051432 4.637978 5.487143 4.600328 21 H 5.268613 4.075565 5.085136 5.968636 4.209081 22 H 5.695539 4.329203 4.807540 6.013329 4.520104 6 7 8 9 10 6 H 0.000000 7 H 2.842024 0.000000 8 H 3.892807 2.905386 0.000000 9 C 2.132527 3.102377 4.288400 0.000000 10 C 3.457394 4.272507 3.066873 3.031547 0.000000 11 O 2.584599 4.054175 5.446867 1.207462 3.921580 12 O 4.546746 4.807434 3.123711 3.921760 1.205042 13 O 3.304028 3.227667 4.178541 1.374599 3.039030 14 O 3.597976 5.117079 4.363559 3.034664 1.378391 15 C 4.524309 4.482256 5.551420 2.406287 4.125964 16 H 5.293362 4.822827 5.579703 3.250952 4.333830 17 H 4.741461 5.265292 6.110108 2.651530 4.144855 18 H 4.748774 4.550062 6.138115 2.745424 5.027122 19 C 5.005221 6.375804 5.462153 4.110369 2.411669 20 H 5.387245 6.344878 5.546864 4.104344 2.668081 21 H 5.651629 6.966270 5.606766 5.011545 2.736592 22 H 5.213236 6.931097 6.317717 4.337264 3.257796 11 12 13 14 15 11 O 0.000000 12 O 4.877512 0.000000 13 O 2.261028 3.535495 0.000000 14 O 3.528047 2.263793 3.325343 0.000000 15 C 2.681224 4.468109 1.453749 4.119994 0.000000 16 H 3.724522 4.376645 1.998365 4.528444 1.095776 17 H 2.595601 4.558957 2.098199 3.787512 1.094535 18 H 2.765613 5.454120 2.086665 5.013067 1.094077 19 C 4.445869 2.690849 4.108354 1.453152 4.501089 20 H 4.503737 2.636029 3.754807 2.095231 3.912805 21 H 5.438588 2.743844 4.989649 2.087423 5.479863 22 H 4.373354 3.735823 4.541583 1.998625 4.763704 16 17 18 19 20 16 H 0.000000 17 H 1.817391 0.000000 18 H 1.816389 1.801008 0.000000 19 C 4.732385 3.940872 5.493825 0.000000 20 H 3.951717 3.382384 4.965669 1.094430 0.000000 21 H 5.604096 4.985501 6.501426 1.094053 1.801454 22 H 5.158972 4.006022 5.656871 1.095663 1.816573 21 22 21 H 0.000000 22 H 1.816607 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.115008 -2.444060 -0.477744 2 6 0 -0.521828 -1.448736 0.491983 3 6 0 0.958570 -1.008049 0.820997 4 6 0 1.372893 -2.071839 -0.195108 5 1 0 -1.026717 -1.916130 1.365421 6 1 0 1.245799 -1.244283 1.870705 7 1 0 2.354172 -2.343868 -0.504063 8 1 0 -0.371006 -3.141342 -1.119454 9 6 0 1.373516 0.410971 0.532237 10 6 0 -1.456615 -0.447873 -0.133357 11 8 0 1.774841 1.226500 1.327106 12 8 0 -2.030144 -0.495675 -1.192086 13 8 0 1.280776 0.684503 -0.811675 14 8 0 -1.647602 0.583706 0.760696 15 6 0 1.659349 2.024284 -1.230073 16 1 0 1.373369 2.028286 -2.287866 17 1 0 1.105386 2.769106 -0.650099 18 1 0 2.737591 2.151340 -1.094959 19 6 0 -2.540412 1.652570 0.345881 20 1 0 -2.203505 2.069084 -0.608471 21 1 0 -3.558109 1.260108 0.260921 22 1 0 -2.442829 2.371812 1.166640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0997984 0.9215526 0.6636829 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3307901400 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000327 0.001563 0.000703 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205817396546 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9948 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 0.000113512 -0.000115171 -0.000088542 2 6 0.000025720 -0.000061130 0.000477176 3 6 -0.000029039 0.000089020 -0.000471106 4 6 -0.000012801 0.000110189 0.000066025 5 1 0.000025789 -0.000011246 -0.000042385 6 1 -0.000013416 -0.000006543 0.000117524 7 1 0.000011407 0.000016828 0.000006962 8 1 -0.000040570 0.000001624 0.000024016 9 6 -0.000037783 0.000040141 0.000217195 10 6 -0.000337195 -0.000037100 -0.000262570 11 8 -0.000057919 -0.000070149 -0.000044095 12 8 0.000163501 0.000056062 -0.000017604 13 8 0.000104028 0.000043245 -0.000178394 14 8 0.000114629 -0.000115209 0.000165916 15 6 -0.000070219 -0.000026455 0.000139270 16 1 0.000054255 0.000059205 0.000012341 17 1 0.000016916 -0.000051713 -0.000005438 18 1 -0.000043645 0.000015245 -0.000027318 19 6 -0.000052786 0.000130402 -0.000158215 20 1 -0.000000808 0.000015898 0.000021830 21 1 0.000035366 -0.000042569 -0.000010046 22 1 0.000031059 -0.000040576 0.000057459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477176 RMS 0.000122968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172101 RMS 0.000054230 Search for a local minimum. Step number 26 out of a maximum of 117 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 18 19 20 21 22 23 24 25 26 DE= -6.44D-06 DEPred=-1.71D-06 R= 3.76D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 9.1380D-01 6.5671D-01 Trust test= 3.76D+00 RLast= 2.19D-01 DXMaxT set to 6.57D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 1 0 -1 1 ITU= -1 1 1 1 0 0 Eigenvalues --- 0.00015 0.00112 0.00128 0.00641 0.01111 Eigenvalues --- 0.01264 0.01293 0.01296 0.01449 0.03288 Eigenvalues --- 0.03327 0.03580 0.03897 0.04469 0.05893 Eigenvalues --- 0.06668 0.07520 0.09421 0.10381 0.10457 Eigenvalues --- 0.10803 0.11033 0.11093 0.13562 0.15615 Eigenvalues --- 0.15872 0.15972 0.16013 0.16046 0.16247 Eigenvalues --- 0.16692 0.18246 0.20706 0.21318 0.24657 Eigenvalues --- 0.25000 0.25421 0.25683 0.26232 0.27623 Eigenvalues --- 0.28817 0.30577 0.31857 0.32980 0.34044 Eigenvalues --- 0.36602 0.37101 0.37205 0.37229 0.37231 Eigenvalues --- 0.37249 0.37255 0.37423 0.40769 0.41691 Eigenvalues --- 0.42196 0.46010 0.59112 0.79747 0.90786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.65173572D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48258 -0.57247 -0.88115 1.32374 -0.35270 Iteration 1 RMS(Cart)= 0.00481476 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88863 -0.00001 -0.00018 -0.00001 -0.00019 2.88844 R2 2.53583 0.00010 0.00006 0.00013 0.00019 2.53602 R3 2.01254 0.00003 0.00008 0.00001 0.00009 2.01263 R4 2.98435 0.00013 0.00037 0.00004 0.00041 2.98476 R5 2.10114 0.00005 0.00044 0.00006 0.00050 2.10164 R6 2.84503 -0.00017 -0.00076 -0.00026 -0.00101 2.84401 R7 2.88812 -0.00006 -0.00012 -0.00004 -0.00016 2.88796 R8 2.10447 -0.00010 -0.00041 -0.00012 -0.00052 2.10395 R9 2.84664 0.00008 0.00036 0.00003 0.00039 2.84704 R10 2.01090 0.00000 -0.00001 0.00001 0.00000 2.01091 R11 2.28177 -0.00009 0.00003 -0.00007 -0.00004 2.28173 R12 2.59761 -0.00009 -0.00026 -0.00018 -0.00044 2.59718 R13 2.27720 -0.00013 -0.00009 -0.00006 -0.00015 2.27705 R14 2.60478 0.00012 0.00091 -0.00036 0.00055 2.60533 R15 2.74719 0.00009 0.00047 -0.00008 0.00039 2.74758 R16 2.74606 -0.00009 -0.00024 -0.00017 -0.00041 2.74565 R17 2.07072 -0.00005 -0.00015 -0.00005 -0.00020 2.07052 R18 2.06837 0.00002 0.00005 0.00009 0.00015 2.06852 R19 2.06751 0.00003 -0.00004 0.00009 0.00005 2.06756 R20 2.06817 0.00002 0.00006 0.00008 0.00013 2.06831 R21 2.06746 0.00005 0.00006 0.00008 0.00014 2.06760 R22 2.07050 0.00001 0.00003 0.00001 0.00004 2.07054 A1 1.64717 0.00003 0.00014 -0.00002 0.00012 1.64729 A2 2.23756 0.00001 0.00033 -0.00006 0.00027 2.23783 A3 2.39839 -0.00004 -0.00047 0.00008 -0.00039 2.39799 A4 1.49405 -0.00005 -0.00010 0.00001 -0.00010 1.49395 A5 1.99744 0.00000 -0.00074 -0.00003 -0.00077 1.99666 A6 2.01313 0.00003 0.00106 -0.00005 0.00101 2.01414 A7 1.95985 -0.00003 -0.00088 -0.00013 -0.00102 1.95883 A8 2.07495 0.00012 0.00107 0.00040 0.00147 2.07642 A9 1.90054 -0.00006 -0.00037 -0.00015 -0.00052 1.90002 A10 1.49210 0.00004 -0.00001 0.00002 0.00001 1.49211 A11 1.95946 0.00003 0.00047 0.00014 0.00061 1.96008 A12 2.07276 -0.00005 -0.00079 -0.00026 -0.00105 2.07171 A13 1.99227 0.00003 0.00094 0.00014 0.00107 1.99334 A14 2.04155 -0.00005 -0.00056 -0.00002 -0.00058 2.04097 A15 1.88543 0.00001 0.00002 0.00000 0.00002 1.88544 A16 1.64986 -0.00002 -0.00002 -0.00001 -0.00003 1.64983 A17 2.39256 0.00003 0.00031 0.00000 0.00031 2.39287 A18 2.24076 -0.00001 -0.00028 0.00001 -0.00028 2.24048 A19 2.21630 -0.00006 -0.00059 0.00014 -0.00046 2.21585 A20 1.93508 0.00003 0.00033 -0.00028 0.00005 1.93512 A21 2.13132 0.00004 0.00028 0.00014 0.00042 2.13173 A22 2.25761 0.00012 0.00122 -0.00012 0.00110 2.25871 A23 1.89035 0.00004 -0.00033 0.00010 -0.00023 1.89012 A24 2.13366 -0.00015 -0.00093 0.00005 -0.00088 2.13278 A25 2.03443 0.00008 0.00023 0.00041 0.00065 2.03508 A26 2.03807 0.00006 0.00015 0.00023 0.00038 2.03845 A27 1.78568 0.00011 0.00047 0.00057 0.00105 1.78673 A28 1.92074 -0.00006 0.00005 -0.00014 -0.00009 1.92064 A29 1.90512 -0.00006 -0.00076 -0.00045 -0.00121 1.90390 A30 1.95729 -0.00003 -0.00009 -0.00014 -0.00023 1.95706 A31 1.95627 -0.00002 -0.00003 -0.00012 -0.00015 1.95612 A32 1.93299 0.00005 0.00032 0.00028 0.00060 1.93359 A33 1.91742 -0.00001 0.00045 -0.00004 0.00041 1.91783 A34 1.90692 0.00000 -0.00026 -0.00036 -0.00062 1.90629 A35 1.78676 0.00011 0.00061 0.00043 0.00104 1.78780 A36 1.93388 0.00000 -0.00003 0.00014 0.00011 1.93399 A37 1.95624 -0.00004 -0.00025 -0.00006 -0.00031 1.95594 A38 1.95681 -0.00006 -0.00045 -0.00012 -0.00057 1.95625 D1 0.00281 -0.00005 -0.00003 0.00016 0.00014 0.00295 D2 -1.96095 0.00001 0.00108 0.00031 0.00139 -1.95956 D3 2.09682 0.00007 0.00132 0.00061 0.00192 2.09874 D4 -3.12815 -0.00003 0.00072 0.00018 0.00090 -3.12725 D5 1.19127 0.00003 0.00182 0.00033 0.00215 1.19342 D6 -1.03415 0.00009 0.00206 0.00063 0.00269 -1.03146 D7 -0.00291 0.00005 0.00003 -0.00017 -0.00014 -0.00305 D8 -3.14084 0.00002 -0.00053 0.00056 0.00003 -3.14081 D9 3.12634 0.00003 -0.00083 -0.00019 -0.00102 3.12532 D10 -0.01159 0.00000 -0.00138 0.00053 -0.00085 -0.01244 D11 -0.00247 0.00004 0.00002 -0.00014 -0.00012 -0.00259 D12 -1.99699 -0.00001 -0.00103 -0.00031 -0.00135 -1.99834 D13 2.06410 0.00000 -0.00080 -0.00021 -0.00101 2.06309 D14 1.99850 0.00002 -0.00092 -0.00019 -0.00111 1.99740 D15 0.00398 -0.00003 -0.00197 -0.00036 -0.00233 0.00165 D16 -2.21812 -0.00002 -0.00174 -0.00025 -0.00199 -2.22011 D17 -2.03767 0.00001 -0.00135 -0.00016 -0.00152 -2.03918 D18 2.25099 -0.00004 -0.00241 -0.00034 -0.00275 2.24825 D19 0.02890 -0.00003 -0.00217 -0.00023 -0.00240 0.02650 D20 0.35066 -0.00001 -0.00390 0.00108 -0.00282 0.34783 D21 -2.85104 -0.00004 -0.00438 0.00149 -0.00290 -2.85394 D22 2.08661 0.00002 -0.00274 0.00129 -0.00146 2.08516 D23 -1.11509 -0.00001 -0.00323 0.00169 -0.00153 -1.11662 D24 -1.92254 0.00002 -0.00343 0.00130 -0.00213 -1.92467 D25 1.15895 -0.00001 -0.00392 0.00171 -0.00220 1.15674 D26 0.00282 -0.00005 -0.00003 0.00016 0.00014 0.00295 D27 3.14123 -0.00003 0.00046 -0.00047 -0.00001 3.14122 D28 1.96474 0.00000 0.00058 0.00034 0.00092 1.96566 D29 -1.18003 0.00003 0.00106 -0.00029 0.00077 -1.17926 D30 -2.09321 0.00000 0.00099 0.00045 0.00145 -2.09177 D31 1.04520 0.00002 0.00147 -0.00018 0.00130 1.04650 D32 2.09044 0.00000 0.00058 -0.00302 -0.00244 2.08800 D33 -1.08449 0.00000 0.00101 -0.00320 -0.00220 -1.08669 D34 -2.44229 -0.00001 -0.00028 -0.00317 -0.00345 -2.44574 D35 0.66597 -0.00002 0.00014 -0.00335 -0.00321 0.66276 D36 -0.16606 0.00000 0.00057 -0.00299 -0.00242 -0.16848 D37 2.94219 -0.00001 0.00100 -0.00317 -0.00218 2.94002 D38 -3.13698 0.00000 0.00049 -0.00056 -0.00007 -3.13706 D39 -0.02683 -0.00001 0.00087 -0.00073 0.00014 -0.02669 D40 -3.12861 0.00002 0.00138 -0.00030 0.00108 -3.12753 D41 -0.04197 0.00000 0.00103 0.00006 0.00110 -0.04088 D42 -3.01404 0.00000 0.00650 0.00188 0.00838 -3.00566 D43 -0.93074 0.00000 0.00669 0.00196 0.00864 -0.92210 D44 1.19403 -0.00001 0.00661 0.00193 0.00854 1.20257 D45 -0.96743 0.00001 0.00617 0.00231 0.00847 -0.95896 D46 1.15749 0.00001 0.00623 0.00223 0.00847 1.16596 D47 -3.04859 0.00000 0.00592 0.00216 0.00808 -3.04051 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.021556 0.001800 NO RMS Displacement 0.004816 0.001200 NO Predicted change in Energy=-1.645581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257487 -0.354747 -0.012010 2 6 0 1.774113 -0.438110 0.158853 3 6 0 1.748675 1.138605 0.069190 4 6 0 0.236774 0.984707 -0.092058 5 1 0 2.308545 -0.899871 -0.700224 6 1 0 2.268380 1.518618 -0.839145 7 1 0 -0.495298 1.747005 -0.215891 8 1 0 -0.448002 -1.152330 -0.033317 9 6 0 2.231114 1.938379 1.251317 10 6 0 2.245619 -1.088342 1.431594 11 8 0 3.148879 2.722735 1.271321 12 8 0 1.654967 -1.828063 2.177165 13 8 0 1.449679 1.699033 2.356287 14 8 0 3.572328 -0.763027 1.618079 15 6 0 1.803365 2.415031 3.571293 16 1 0 1.144846 1.953824 4.315697 17 1 0 2.861567 2.259332 3.803975 18 1 0 1.588257 3.479084 3.434976 19 6 0 4.222870 -1.314589 2.794345 20 1 0 3.657123 -1.047334 3.692362 21 1 0 4.295339 -2.401282 2.689661 22 1 0 5.206085 -0.831750 2.768370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528495 0.000000 3 C 2.111951 1.579468 0.000000 4 C 1.342003 2.109686 1.528244 0.000000 5 H 2.231063 1.112140 2.249631 2.865961 0.000000 6 H 2.870077 2.251463 1.113362 2.229489 2.422809 7 H 2.241788 3.172599 2.342400 1.064125 3.886138 8 H 1.065038 2.341972 3.175576 2.244837 2.847289 9 C 3.278662 2.655189 1.506588 2.586800 3.445311 10 C 2.564142 1.504988 2.657516 3.264123 2.141058 11 O 4.413387 3.621949 2.432109 3.655120 4.209088 12 O 2.985983 2.453517 3.640530 3.882308 3.093230 13 O 3.353828 3.082426 2.373666 2.824144 4.102951 14 O 3.716457 2.338480 3.056300 4.135827 2.643937 15 C 4.785548 4.448147 3.727865 4.233223 5.430436 16 H 4.984571 4.837011 4.366007 4.603487 5.887040 17 H 5.308142 4.663224 4.055018 4.867574 5.529394 18 H 5.324558 5.109983 4.102692 4.526410 6.065800 19 C 4.951887 3.702762 4.423378 5.432039 4.006076 20 H 5.075389 4.050008 4.641969 5.490885 4.597306 21 H 5.271773 4.076226 5.087550 5.972841 4.206294 22 H 5.696198 4.329315 4.808488 6.014617 4.520124 6 7 8 9 10 6 H 0.000000 7 H 2.842274 0.000000 8 H 3.893848 2.905463 0.000000 9 C 2.132515 3.102038 4.287240 0.000000 10 C 3.457313 4.273876 3.066863 3.032119 0.000000 11 O 2.584423 4.055104 5.445710 1.207439 3.919933 12 O 4.546941 4.809518 3.124952 3.921125 1.204961 13 O 3.303574 3.225109 4.176322 1.374367 3.042701 14 O 3.597796 5.119500 4.363681 3.038250 1.378681 15 C 4.524572 4.480275 5.548687 2.406752 4.128864 16 H 5.293782 4.823705 5.576673 3.251252 4.334112 17 H 4.739102 5.262161 6.108804 2.648876 4.149035 18 H 4.751221 4.546441 6.133955 2.748709 5.030610 19 C 5.004932 6.379340 5.462513 4.114587 2.412012 20 H 5.389553 6.350226 5.544706 4.111774 2.665539 21 H 5.650368 6.971422 5.610149 5.016225 2.740055 22 H 5.212342 6.932645 6.318301 4.338839 3.258400 11 12 13 14 15 11 O 0.000000 12 O 4.874637 0.000000 13 O 2.261061 3.537602 0.000000 14 O 3.528469 2.263437 3.333516 0.000000 15 C 2.682342 4.468720 1.453956 4.128478 0.000000 16 H 3.724996 4.374496 1.999283 4.533331 1.095672 17 H 2.590680 4.561708 2.098371 3.797101 1.094611 18 H 2.772905 5.454571 2.085990 5.023261 1.094103 19 C 4.446689 2.690482 4.118787 1.452937 4.513061 20 H 4.509232 2.629447 3.768347 2.095393 3.929255 21 H 5.438898 2.750054 5.002150 2.086842 5.494004 22 H 4.371227 3.735318 4.548106 1.999264 4.771245 16 17 18 19 20 16 H 0.000000 17 H 1.817230 0.000000 18 H 1.816233 1.801464 0.000000 19 C 4.740388 3.955428 5.507349 0.000000 20 H 3.963210 3.402852 4.983463 1.094500 0.000000 21 H 5.615741 5.001871 6.516325 1.094126 1.801640 22 H 5.162104 4.015474 5.667127 1.095682 1.816458 21 22 21 H 0.000000 22 H 1.816337 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.119096 -2.442826 -0.477434 2 6 0 -0.521201 -1.447747 0.490108 3 6 0 0.958208 -1.006358 0.823639 4 6 0 1.376069 -2.070176 -0.190862 5 1 0 -1.027421 -1.916107 1.362596 6 1 0 1.242402 -1.240771 1.874287 7 1 0 2.358520 -2.341692 -0.496530 8 1 0 -0.364369 -3.140019 -1.121242 9 6 0 1.372454 0.412940 0.534158 10 6 0 -1.456289 -0.448673 -0.136350 11 8 0 1.768132 1.230357 1.329882 12 8 0 -2.026813 -0.495041 -1.196673 13 8 0 1.286210 0.683684 -0.810515 14 8 0 -1.652788 0.580942 0.759219 15 6 0 1.664606 2.023241 -1.230505 16 1 0 1.376108 2.028139 -2.287501 17 1 0 1.112875 2.768637 -0.648997 18 1 0 2.743445 2.148304 -1.098110 19 6 0 -2.547921 1.647687 0.344709 20 1 0 -2.215536 2.061712 -0.612388 21 1 0 -3.565517 1.253593 0.265336 22 1 0 -2.448562 2.370130 1.162464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1002498 0.9197317 0.6633760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2646729722 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000163 0.000921 -0.000527 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818831847 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9948 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 0.000004679 0.000009496 -0.000009619 2 6 -0.000007112 0.000015482 0.000036088 3 6 -0.000024631 -0.000012948 -0.000127990 4 6 0.000011248 0.000000433 0.000018217 5 1 0.000007578 -0.000000652 -0.000009841 6 1 -0.000004669 -0.000001894 0.000028746 7 1 -0.000006102 -0.000008334 -0.000000948 8 1 -0.000006589 0.000003920 0.000001289 9 6 0.000025328 0.000055478 0.000091089 10 6 -0.000017904 0.000007005 0.000009192 11 8 -0.000023289 -0.000024593 0.000000916 12 8 0.000001442 -0.000017269 0.000010297 13 8 -0.000009745 -0.000029892 0.000017584 14 8 0.000075552 -0.000009687 0.000028220 15 6 0.000022186 0.000010132 -0.000044121 16 1 0.000012587 0.000002193 -0.000042004 17 1 -0.000002292 -0.000010879 0.000010982 18 1 -0.000009587 0.000009014 0.000011001 19 6 -0.000057768 0.000022907 -0.000043604 20 1 0.000007548 -0.000001444 0.000016062 21 1 0.000018607 -0.000015673 0.000006615 22 1 -0.000017066 -0.000002796 -0.000008169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127990 RMS 0.000028761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070696 RMS 0.000016724 Search for a local minimum. Step number 27 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 DE= -1.44D-06 DEPred=-1.65D-07 R= 8.72D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.1045D+00 7.2035D-02 Trust test= 8.72D+00 RLast= 2.40D-02 DXMaxT set to 6.57D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 1 0 -1 ITU= 1 -1 1 1 1 0 0 Eigenvalues --- 0.00014 0.00112 0.00131 0.00611 0.01067 Eigenvalues --- 0.01262 0.01290 0.01296 0.01450 0.03237 Eigenvalues --- 0.03329 0.03609 0.03911 0.04533 0.05979 Eigenvalues --- 0.06581 0.07381 0.07818 0.10319 0.10388 Eigenvalues --- 0.10864 0.11023 0.11127 0.13398 0.15259 Eigenvalues --- 0.15639 0.15964 0.15998 0.16031 0.16277 Eigenvalues --- 0.16589 0.18209 0.19324 0.21211 0.23947 Eigenvalues --- 0.25032 0.25242 0.25644 0.25852 0.26653 Eigenvalues --- 0.28207 0.29000 0.31853 0.32225 0.34221 Eigenvalues --- 0.36593 0.37051 0.37134 0.37208 0.37230 Eigenvalues --- 0.37232 0.37253 0.37269 0.39497 0.41274 Eigenvalues --- 0.41714 0.46208 0.58277 0.79634 0.88561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.81021851D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80085 0.39292 -0.29374 -0.10917 0.20914 Iteration 1 RMS(Cart)= 0.00134227 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88844 0.00001 -0.00003 0.00000 -0.00003 2.88841 R2 2.53602 -0.00001 0.00000 -0.00001 -0.00001 2.53601 R3 2.01263 0.00000 0.00001 0.00000 0.00001 2.01264 R4 2.98476 0.00000 0.00007 -0.00005 0.00001 2.98477 R5 2.10164 0.00001 0.00007 0.00000 0.00007 2.10171 R6 2.84401 0.00003 -0.00004 -0.00002 -0.00006 2.84396 R7 2.88796 -0.00001 -0.00002 -0.00004 -0.00006 2.88791 R8 2.10395 -0.00003 -0.00005 -0.00009 -0.00013 2.10382 R9 2.84704 0.00005 0.00005 0.00012 0.00017 2.84721 R10 2.01091 0.00000 0.00000 0.00000 -0.00001 2.01090 R11 2.28173 -0.00003 0.00002 -0.00005 -0.00003 2.28170 R12 2.59718 -0.00004 0.00000 -0.00011 -0.00012 2.59706 R13 2.27705 0.00002 -0.00001 0.00002 0.00001 2.27706 R14 2.60533 0.00002 0.00023 -0.00009 0.00014 2.60547 R15 2.74758 -0.00004 0.00010 -0.00014 -0.00004 2.74754 R16 2.74565 -0.00005 0.00000 -0.00014 -0.00014 2.74552 R17 2.07052 -0.00004 -0.00001 -0.00009 -0.00011 2.07041 R18 2.06852 0.00000 -0.00001 0.00004 0.00003 2.06854 R19 2.06756 0.00001 -0.00003 0.00004 0.00001 2.06757 R20 2.06831 0.00001 0.00000 0.00004 0.00004 2.06835 R21 2.06760 0.00002 -0.00001 0.00005 0.00004 2.06764 R22 2.07054 -0.00002 0.00000 -0.00004 -0.00003 2.07051 A1 1.64729 0.00001 0.00003 -0.00001 0.00002 1.64731 A2 2.23783 0.00000 0.00006 0.00002 0.00008 2.23791 A3 2.39799 -0.00001 -0.00010 -0.00001 -0.00010 2.39789 A4 1.49395 -0.00001 -0.00003 0.00000 -0.00003 1.49393 A5 1.99666 0.00000 -0.00012 0.00004 -0.00008 1.99658 A6 2.01414 0.00000 0.00019 -0.00009 0.00011 2.01425 A7 1.95883 -0.00001 -0.00013 -0.00003 -0.00015 1.95867 A8 2.07642 0.00002 0.00010 0.00016 0.00026 2.07668 A9 1.90002 -0.00001 -0.00003 -0.00007 -0.00009 1.89993 A10 1.49211 0.00001 0.00000 0.00001 0.00002 1.49213 A11 1.96008 0.00001 0.00004 0.00013 0.00018 1.96025 A12 2.07171 -0.00002 -0.00007 -0.00023 -0.00030 2.07141 A13 1.99334 0.00001 0.00012 0.00011 0.00023 1.99358 A14 2.04097 0.00000 -0.00009 -0.00004 -0.00013 2.04084 A15 1.88544 0.00000 0.00000 0.00002 0.00002 1.88546 A16 1.64983 0.00000 -0.00001 0.00000 -0.00001 1.64982 A17 2.39287 -0.00001 0.00006 -0.00009 -0.00004 2.39284 A18 2.24048 0.00001 -0.00005 0.00009 0.00005 2.24053 A19 2.21585 0.00000 -0.00014 0.00007 -0.00007 2.21578 A20 1.93512 0.00000 0.00012 -0.00010 0.00002 1.93514 A21 2.13173 0.00000 0.00002 0.00004 0.00005 2.13179 A22 2.25871 0.00000 0.00023 -0.00013 0.00010 2.25881 A23 1.89012 0.00002 -0.00005 0.00010 0.00004 1.89017 A24 2.13278 -0.00002 -0.00018 0.00003 -0.00015 2.13263 A25 2.03508 -0.00007 -0.00004 -0.00012 -0.00016 2.03492 A26 2.03845 -0.00003 -0.00001 -0.00005 -0.00006 2.03839 A27 1.78673 -0.00005 -0.00003 -0.00011 -0.00014 1.78659 A28 1.92064 0.00001 0.00008 0.00010 0.00018 1.92082 A29 1.90390 0.00002 -0.00007 -0.00004 -0.00011 1.90379 A30 1.95706 0.00000 0.00001 -0.00006 -0.00005 1.95701 A31 1.95612 0.00000 0.00001 -0.00008 -0.00006 1.95606 A32 1.93359 0.00001 -0.00001 0.00018 0.00017 1.93376 A33 1.91783 0.00003 0.00012 0.00018 0.00030 1.91813 A34 1.90629 0.00002 0.00000 -0.00003 -0.00003 1.90626 A35 1.78780 -0.00003 0.00002 -0.00005 -0.00003 1.78777 A36 1.93399 -0.00001 -0.00004 0.00005 0.00002 1.93400 A37 1.95594 -0.00001 -0.00003 -0.00005 -0.00008 1.95586 A38 1.95625 -0.00001 -0.00006 -0.00011 -0.00016 1.95608 D1 0.00295 -0.00001 0.00000 -0.00004 -0.00004 0.00291 D2 -1.95956 0.00000 0.00016 -0.00001 0.00015 -1.95942 D3 2.09874 0.00001 0.00013 0.00013 0.00026 2.09900 D4 -3.12725 -0.00001 0.00008 0.00004 0.00012 -3.12713 D5 1.19342 0.00001 0.00024 0.00007 0.00031 1.19373 D6 -1.03146 0.00001 0.00021 0.00021 0.00042 -1.03104 D7 -0.00305 0.00001 0.00000 0.00004 0.00004 -0.00300 D8 -3.14081 0.00001 -0.00023 0.00018 -0.00005 -3.14086 D9 3.12532 0.00001 -0.00009 -0.00005 -0.00014 3.12518 D10 -0.01244 0.00000 -0.00032 0.00009 -0.00023 -0.01267 D11 -0.00259 0.00001 0.00000 0.00004 0.00004 -0.00255 D12 -1.99834 0.00000 -0.00014 -0.00010 -0.00024 -1.99858 D13 2.06309 0.00000 -0.00012 -0.00005 -0.00016 2.06293 D14 1.99740 0.00001 -0.00015 0.00007 -0.00007 1.99732 D15 0.00165 -0.00001 -0.00029 -0.00006 -0.00035 0.00129 D16 -2.22011 0.00000 -0.00027 -0.00001 -0.00028 -2.22038 D17 -2.03918 0.00001 -0.00023 0.00010 -0.00012 -2.03931 D18 2.24825 0.00000 -0.00036 -0.00004 -0.00040 2.24785 D19 0.02650 0.00000 -0.00034 0.00002 -0.00032 0.02617 D20 0.34783 0.00000 -0.00070 0.00024 -0.00045 0.34738 D21 -2.85394 -0.00001 -0.00081 0.00013 -0.00069 -2.85463 D22 2.08516 0.00000 -0.00055 0.00028 -0.00027 2.08489 D23 -1.11662 -0.00001 -0.00067 0.00017 -0.00050 -1.11712 D24 -1.92467 0.00001 -0.00067 0.00032 -0.00035 -1.92502 D25 1.15674 0.00000 -0.00079 0.00021 -0.00058 1.15616 D26 0.00295 -0.00001 0.00000 -0.00004 -0.00004 0.00291 D27 3.14122 -0.00001 0.00020 -0.00016 0.00004 3.14125 D28 1.96566 0.00000 0.00006 0.00013 0.00018 1.96585 D29 -1.17926 0.00001 0.00026 0.00000 0.00026 -1.17899 D30 -2.09177 0.00001 0.00009 0.00023 0.00032 -2.09145 D31 1.04650 0.00001 0.00029 0.00010 0.00040 1.04689 D32 2.08800 0.00000 0.00076 -0.00042 0.00034 2.08834 D33 -1.08669 0.00001 0.00082 -0.00024 0.00058 -1.08611 D34 -2.44574 -0.00001 0.00066 -0.00057 0.00009 -2.44565 D35 0.66276 0.00000 0.00073 -0.00039 0.00034 0.66310 D36 -0.16848 0.00000 0.00076 -0.00043 0.00033 -0.16815 D37 2.94002 0.00001 0.00082 -0.00025 0.00057 2.94059 D38 -3.13706 0.00000 0.00023 -0.00008 0.00015 -3.13691 D39 -0.02669 0.00000 0.00029 0.00009 0.00037 -0.02632 D40 -3.12753 0.00000 0.00028 0.00009 0.00037 -3.12716 D41 -0.04088 0.00000 0.00019 -0.00002 0.00017 -0.04071 D42 -3.00566 0.00000 0.00129 0.00124 0.00253 -3.00313 D43 -0.92210 -0.00002 0.00133 0.00116 0.00248 -0.91962 D44 1.20257 0.00001 0.00132 0.00141 0.00273 1.20529 D45 -0.95896 -0.00001 0.00110 0.00168 0.00278 -0.95618 D46 1.16596 0.00002 0.00112 0.00185 0.00297 1.16893 D47 -3.04051 0.00000 0.00107 0.00168 0.00275 -3.03776 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005884 0.001800 NO RMS Displacement 0.001342 0.001200 NO Predicted change in Energy=-8.373127D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257450 -0.354444 -0.011795 2 6 0 1.774026 -0.437945 0.159313 3 6 0 1.748782 1.138740 0.068964 4 6 0 0.236906 0.984978 -0.092368 5 1 0 2.308475 -0.900003 -0.699645 6 1 0 2.268793 1.518473 -0.839226 7 1 0 -0.495081 1.747282 -0.216635 8 1 0 -0.448226 -1.151878 -0.032768 9 6 0 2.231065 1.938634 1.251186 10 6 0 2.245411 -1.088020 1.432142 11 8 0 3.148792 2.723011 1.271189 12 8 0 1.654629 -1.827286 2.178070 13 8 0 1.449746 1.699091 2.356118 14 8 0 3.572442 -0.763499 1.618257 15 6 0 1.803346 2.415380 3.570951 16 1 0 1.146939 1.952168 4.315894 17 1 0 2.862222 2.262206 3.802308 18 1 0 1.585243 3.478925 3.435373 19 6 0 4.222886 -1.315487 2.794286 20 1 0 3.656184 -1.050447 3.692385 21 1 0 4.297353 -2.401927 2.688157 22 1 0 5.205328 -0.831046 2.769688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528481 0.000000 3 C 2.111917 1.579473 0.000000 4 C 1.342000 2.109690 1.528215 0.000000 5 H 2.231025 1.112179 2.249553 2.865892 0.000000 6 H 2.870185 2.251542 1.113291 2.229569 2.422825 7 H 2.241766 3.172602 2.342394 1.064122 3.886045 8 H 1.065044 2.342008 3.175551 2.244796 2.847378 9 C 3.278488 2.655033 1.506677 2.586749 3.445228 10 C 2.564191 1.504957 2.657698 3.264283 2.140991 11 O 4.413234 3.621863 2.432136 3.655014 4.209103 12 O 2.986115 2.453550 3.640674 3.882481 3.093317 13 O 3.353444 3.081888 2.373708 2.824185 4.102486 14 O 3.716660 2.338547 3.056887 4.136328 2.643655 15 C 4.785163 4.447651 3.727828 4.233166 5.430001 16 H 4.984028 4.835602 4.365810 4.603954 5.885548 17 H 5.308397 4.663303 4.054600 4.867453 5.529356 18 H 5.323600 5.109802 4.103159 4.525786 6.066007 19 C 4.952007 3.702712 4.424003 5.432582 4.005640 20 H 5.075111 4.049725 4.643264 5.491700 4.596616 21 H 5.272830 4.076696 5.088390 5.974083 4.205783 22 H 5.696076 4.329251 4.808500 6.014526 4.520263 6 7 8 9 10 6 H 0.000000 7 H 2.842353 0.000000 8 H 3.894013 2.905363 0.000000 9 C 2.132552 3.102094 4.287004 0.000000 10 C 3.457378 4.274073 3.066875 3.032093 0.000000 11 O 2.584407 4.055055 5.445512 1.207423 3.919944 12 O 4.547018 4.809720 3.125057 3.920912 1.204968 13 O 3.303586 3.225482 4.175775 1.374305 3.042171 14 O 3.598071 5.120116 4.363770 3.039006 1.378754 15 C 4.524461 4.480506 5.548125 2.406562 4.128406 16 H 5.293572 4.825145 5.575887 3.250838 4.331906 17 H 4.738052 5.261990 6.109243 2.647883 4.149959 18 H 4.752137 4.545712 6.132481 2.749591 5.030481 19 C 5.005219 6.380079 5.462443 4.115558 2.411967 20 H 5.390705 6.351435 5.543756 4.114003 2.664655 21 H 5.650400 6.972889 5.611290 5.017460 2.741239 22 H 5.212267 6.932572 6.318177 4.338573 3.258246 11 12 13 14 15 11 O 0.000000 12 O 4.874440 0.000000 13 O 2.261026 3.536809 0.000000 14 O 3.529261 2.263414 3.333861 0.000000 15 C 2.682120 4.467936 1.453933 4.128920 0.000000 16 H 3.724492 4.371764 1.999115 4.531573 1.095616 17 H 2.588635 4.562935 2.098488 3.798603 1.094626 18 H 2.774848 5.453577 2.085895 5.024841 1.094111 19 C 4.447805 2.690279 4.119463 1.452864 4.514061 20 H 4.512053 2.627328 3.770138 2.095557 3.931884 21 H 5.439851 2.752161 5.003745 2.086775 5.495984 22 H 4.371059 3.734966 4.547200 1.999168 4.770197 16 17 18 19 20 16 H 0.000000 17 H 1.817165 0.000000 18 H 1.816153 1.801588 0.000000 19 C 4.738598 3.958207 5.509495 0.000000 20 H 3.962420 3.408244 4.986989 1.094522 0.000000 21 H 5.615406 5.005504 6.519071 1.094148 1.801685 22 H 5.158251 4.015552 5.667803 1.095665 1.816412 21 22 21 H 0.000000 22 H 1.816241 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.121181 -2.442566 -0.477482 2 6 0 -0.519941 -1.447887 0.489901 3 6 0 0.959146 -1.005700 0.823834 4 6 0 1.377867 -2.069196 -0.190606 5 1 0 -1.025970 -1.916646 1.362335 6 1 0 1.243271 -1.239674 1.874522 7 1 0 2.360531 -2.340188 -0.496041 8 1 0 -0.361639 -3.139974 -1.121552 9 6 0 1.372364 0.413947 0.534129 10 6 0 -1.455736 -0.449531 -0.136571 11 8 0 1.767514 1.231677 1.329770 12 8 0 -2.025933 -0.496038 -1.197071 13 8 0 1.285516 0.684578 -0.810464 14 8 0 -1.653755 0.579591 0.759341 15 6 0 1.663100 2.024353 -1.230412 16 1 0 1.371789 2.029983 -2.286575 17 1 0 1.113109 2.769575 -0.647009 18 1 0 2.742357 2.148892 -1.100905 19 6 0 -2.550129 1.645234 0.344933 20 1 0 -2.219915 2.058274 -0.613364 21 1 0 -3.567707 1.250520 0.268146 22 1 0 -2.449673 2.368854 1.161489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003573 0.9195686 0.6633520 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2618339286 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000003 -0.000402 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818914121 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9948 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 -0.000013420 0.000002215 0.000007946 2 6 0.000000599 0.000005380 -0.000010498 3 6 -0.000004516 -0.000005688 -0.000028990 4 6 0.000006272 0.000005530 -0.000001366 5 1 0.000003170 -0.000001291 -0.000003046 6 1 -0.000001244 0.000001061 0.000006908 7 1 -0.000006162 -0.000005024 -0.000000464 8 1 0.000000117 -0.000000020 -0.000001961 9 6 0.000017506 0.000015445 0.000008155 10 6 0.000019471 -0.000003902 0.000025012 11 8 -0.000000877 0.000001108 -0.000001652 12 8 -0.000006530 -0.000001826 -0.000001106 13 8 -0.000015681 -0.000019891 0.000018647 14 8 0.000012921 -0.000005444 -0.000001518 15 6 0.000013147 0.000011368 -0.000019152 16 1 -0.000004470 -0.000003500 -0.000004535 17 1 -0.000002627 -0.000001302 0.000006467 18 1 0.000001456 0.000002533 0.000007228 19 6 -0.000024289 0.000005878 -0.000008557 20 1 0.000002151 -0.000004128 0.000005193 21 1 0.000004240 -0.000003063 0.000001547 22 1 -0.000001233 0.000004561 -0.000004257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028990 RMS 0.000009544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019329 RMS 0.000005356 Search for a local minimum. Step number 28 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 28 DE= -8.23D-08 DEPred=-8.37D-08 R= 9.83D-01 Trust test= 9.83D-01 RLast= 7.01D-03 DXMaxT set to 6.57D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 1 0 ITU= -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00014 0.00113 0.00129 0.00606 0.01034 Eigenvalues --- 0.01225 0.01265 0.01296 0.01463 0.03291 Eigenvalues --- 0.03332 0.03617 0.03893 0.04664 0.05873 Eigenvalues --- 0.06360 0.07074 0.07596 0.10284 0.10390 Eigenvalues --- 0.10848 0.11022 0.11116 0.13348 0.15424 Eigenvalues --- 0.15635 0.15941 0.16011 0.16024 0.16265 Eigenvalues --- 0.16500 0.18265 0.19167 0.21461 0.23809 Eigenvalues --- 0.25079 0.25587 0.25759 0.25912 0.26991 Eigenvalues --- 0.28003 0.29042 0.31853 0.32088 0.34195 Eigenvalues --- 0.36596 0.37068 0.37179 0.37217 0.37230 Eigenvalues --- 0.37231 0.37254 0.37463 0.39669 0.41640 Eigenvalues --- 0.43636 0.45995 0.58406 0.79882 0.88464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.71036201D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18835 -0.25085 0.08757 -0.10696 0.08189 Iteration 1 RMS(Cart)= 0.00124346 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88841 0.00001 0.00001 0.00001 0.00002 2.88843 R2 2.53601 0.00000 -0.00001 0.00001 0.00000 2.53602 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98477 0.00000 -0.00001 0.00002 0.00001 2.98478 R5 2.10171 0.00000 0.00000 0.00001 0.00002 2.10173 R6 2.84396 0.00002 0.00004 -0.00001 0.00003 2.84399 R7 2.88791 0.00000 -0.00001 0.00000 -0.00001 2.88790 R8 2.10382 -0.00001 -0.00002 -0.00002 -0.00004 2.10377 R9 2.84721 0.00002 0.00003 0.00005 0.00008 2.84729 R10 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 R11 2.28170 0.00000 -0.00001 0.00000 -0.00001 2.28169 R12 2.59706 0.00001 0.00001 0.00004 0.00004 2.59710 R13 2.27706 0.00000 0.00001 -0.00001 0.00000 2.27706 R14 2.60547 -0.00001 0.00003 -0.00003 -0.00001 2.60546 R15 2.74754 0.00000 -0.00001 0.00002 0.00000 2.74754 R16 2.74552 -0.00001 -0.00002 -0.00003 -0.00005 2.74547 R17 2.07041 0.00000 -0.00002 0.00002 0.00000 2.07041 R18 2.06854 0.00000 -0.00001 0.00000 -0.00002 2.06853 R19 2.06757 0.00000 0.00002 0.00000 0.00002 2.06759 R20 2.06835 0.00000 -0.00001 0.00000 0.00000 2.06834 R21 2.06764 0.00000 0.00003 0.00000 0.00003 2.06767 R22 2.07051 0.00000 0.00000 0.00001 0.00000 2.07051 A1 1.64731 0.00000 0.00000 0.00000 0.00000 1.64731 A2 2.23791 0.00000 0.00001 0.00000 0.00001 2.23792 A3 2.39789 0.00000 -0.00001 0.00000 -0.00001 2.39789 A4 1.49393 0.00000 -0.00001 0.00000 -0.00001 1.49391 A5 1.99658 0.00000 0.00001 -0.00001 0.00001 1.99659 A6 2.01425 0.00000 -0.00003 0.00000 -0.00003 2.01421 A7 1.95867 0.00000 0.00000 -0.00001 -0.00001 1.95866 A8 2.07668 0.00000 0.00004 0.00005 0.00009 2.07677 A9 1.89993 0.00000 -0.00001 -0.00002 -0.00003 1.89989 A10 1.49213 0.00000 0.00001 0.00000 0.00001 1.49214 A11 1.96025 0.00000 0.00004 0.00004 0.00008 1.96033 A12 2.07141 0.00000 -0.00005 -0.00002 -0.00007 2.07133 A13 1.99358 0.00000 0.00002 0.00004 0.00006 1.99364 A14 2.04084 0.00000 -0.00002 -0.00003 -0.00005 2.04079 A15 1.88546 0.00000 0.00001 -0.00002 -0.00001 1.88545 A16 1.64982 0.00000 0.00000 0.00000 0.00000 1.64982 A17 2.39284 -0.00001 -0.00002 -0.00004 -0.00006 2.39277 A18 2.24053 0.00001 0.00002 0.00004 0.00006 2.24059 A19 2.21578 0.00000 0.00000 -0.00002 -0.00002 2.21576 A20 1.93514 0.00000 0.00000 0.00000 0.00000 1.93514 A21 2.13179 0.00000 0.00000 0.00002 0.00002 2.13181 A22 2.25881 -0.00001 -0.00004 -0.00003 -0.00007 2.25874 A23 1.89017 0.00000 0.00004 0.00002 0.00006 1.89022 A24 2.13263 0.00000 -0.00001 0.00001 0.00000 2.13263 A25 2.03492 -0.00001 -0.00005 0.00001 -0.00003 2.03489 A26 2.03839 -0.00001 -0.00001 -0.00003 -0.00004 2.03835 A27 1.78659 -0.00002 -0.00006 -0.00003 -0.00008 1.78651 A28 1.92082 0.00001 -0.00018 0.00004 -0.00014 1.92068 A29 1.90379 0.00001 0.00024 0.00004 0.00028 1.90407 A30 1.95701 0.00000 -0.00001 -0.00003 -0.00005 1.95696 A31 1.95606 0.00000 -0.00001 -0.00003 -0.00003 1.95602 A32 1.93376 0.00000 0.00002 0.00001 0.00002 1.93378 A33 1.91813 0.00001 -0.00014 0.00006 -0.00008 1.91805 A34 1.90626 0.00001 0.00021 -0.00001 0.00020 1.90646 A35 1.78777 -0.00001 -0.00002 -0.00003 -0.00005 1.78772 A36 1.93400 0.00000 -0.00001 -0.00001 -0.00001 1.93399 A37 1.95586 0.00000 -0.00002 -0.00001 -0.00002 1.95583 A38 1.95608 0.00000 -0.00002 -0.00001 -0.00003 1.95605 D1 0.00291 0.00000 -0.00001 0.00005 0.00004 0.00295 D2 -1.95942 0.00000 -0.00001 0.00006 0.00006 -1.95936 D3 2.09900 0.00000 0.00003 0.00010 0.00013 2.09913 D4 -3.12713 0.00000 0.00001 -0.00001 0.00000 -3.12713 D5 1.19373 0.00000 0.00001 0.00000 0.00001 1.19375 D6 -1.03104 0.00000 0.00005 0.00004 0.00009 -1.03095 D7 -0.00300 0.00000 0.00001 -0.00005 -0.00004 -0.00305 D8 -3.14086 0.00000 -0.00001 -0.00002 -0.00002 -3.14088 D9 3.12518 0.00000 -0.00001 0.00002 0.00001 3.12519 D10 -0.01267 0.00000 -0.00002 0.00005 0.00003 -0.01264 D11 -0.00255 0.00000 0.00001 -0.00004 -0.00004 -0.00259 D12 -1.99858 0.00000 -0.00002 -0.00009 -0.00011 -1.99869 D13 2.06293 0.00000 -0.00002 -0.00008 -0.00010 2.06282 D14 1.99732 0.00000 0.00002 -0.00005 -0.00003 1.99729 D15 0.00129 0.00000 -0.00001 -0.00010 -0.00011 0.00118 D16 -2.22038 0.00000 -0.00001 -0.00009 -0.00010 -2.22048 D17 -2.03931 0.00000 0.00004 -0.00005 -0.00001 -2.03932 D18 2.24785 0.00000 0.00001 -0.00010 -0.00008 2.24776 D19 0.02617 0.00000 0.00001 -0.00009 -0.00008 0.02610 D20 0.34738 0.00000 0.00025 0.00027 0.00052 0.34790 D21 -2.85463 0.00000 0.00009 0.00034 0.00044 -2.85419 D22 2.08489 0.00000 0.00025 0.00029 0.00054 2.08543 D23 -1.11712 0.00000 0.00009 0.00037 0.00045 -1.11667 D24 -1.92502 0.00000 0.00027 0.00030 0.00057 -1.92445 D25 1.15616 0.00000 0.00011 0.00037 0.00048 1.15664 D26 0.00291 0.00000 -0.00001 0.00005 0.00004 0.00295 D27 3.14125 0.00000 0.00000 0.00002 0.00002 3.14128 D28 1.96585 0.00000 0.00004 0.00009 0.00014 1.96598 D29 -1.17899 0.00000 0.00005 0.00006 0.00012 -1.17888 D30 -2.09145 0.00000 0.00005 0.00008 0.00013 -2.09132 D31 1.04689 0.00000 0.00006 0.00005 0.00011 1.04701 D32 2.08834 0.00000 0.00056 0.00002 0.00058 2.08892 D33 -1.08611 0.00000 0.00054 -0.00005 0.00049 -1.08561 D34 -2.44565 0.00000 0.00053 -0.00002 0.00052 -2.44513 D35 0.66310 0.00000 0.00051 -0.00009 0.00043 0.66352 D36 -0.16815 0.00000 0.00055 0.00000 0.00055 -0.16761 D37 2.94059 0.00000 0.00053 -0.00007 0.00046 2.94104 D38 -3.13691 0.00000 -0.00010 -0.00011 -0.00021 -3.13712 D39 -0.02632 0.00000 -0.00012 -0.00018 -0.00030 -0.02662 D40 -3.12716 0.00000 -0.00005 -0.00010 -0.00016 -3.12732 D41 -0.04071 0.00000 -0.00020 -0.00003 -0.00024 -0.04095 D42 -3.00313 0.00000 -0.00315 -0.00009 -0.00324 -3.00637 D43 -0.91962 -0.00001 -0.00328 -0.00013 -0.00340 -0.92303 D44 1.20529 0.00000 -0.00322 -0.00007 -0.00329 1.20201 D45 -0.95618 0.00000 -0.00282 0.00052 -0.00230 -0.95847 D46 1.16893 0.00001 -0.00278 0.00055 -0.00223 1.16669 D47 -3.03776 0.00000 -0.00272 0.00051 -0.00221 -3.03997 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006485 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-1.581430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257447 -0.354547 -0.011808 2 6 0 1.774061 -0.437868 0.159160 3 6 0 1.748607 1.138816 0.068777 4 6 0 0.236743 0.984869 -0.092462 5 1 0 2.308495 -0.899871 -0.699850 6 1 0 2.268552 1.518672 -0.839371 7 1 0 -0.495387 1.747037 -0.216724 8 1 0 -0.448144 -1.152059 -0.032701 9 6 0 2.230809 1.938727 1.251076 10 6 0 2.245601 -1.087984 1.431931 11 8 0 3.148102 2.723608 1.270964 12 8 0 1.655040 -1.827744 2.177544 13 8 0 1.449872 1.698567 2.356173 14 8 0 3.572450 -0.762908 1.618350 15 6 0 1.803629 2.414593 3.571118 16 1 0 1.145125 1.953263 4.315374 17 1 0 2.861804 2.258775 3.803875 18 1 0 1.588388 3.478666 3.435011 19 6 0 4.222815 -1.314720 2.794474 20 1 0 3.657008 -1.047967 3.692628 21 1 0 4.295796 -2.401388 2.689489 22 1 0 5.205899 -0.831632 2.768812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528493 0.000000 3 C 2.111915 1.579478 0.000000 4 C 1.342002 2.109702 1.528211 0.000000 5 H 2.231049 1.112189 2.249557 2.865890 0.000000 6 H 2.870253 2.251585 1.113269 2.229589 2.422893 7 H 2.241742 3.172617 2.342424 1.064122 3.886038 8 H 1.065045 2.342023 3.175550 2.244795 2.847410 9 C 3.278435 2.655015 1.506720 2.586743 3.445255 10 C 2.564189 1.504973 2.657787 3.264353 2.140988 11 O 4.413211 3.622020 2.432161 3.654881 4.209353 12 O 2.986107 2.453527 3.640898 3.882691 3.093113 13 O 3.353281 3.081610 2.373762 2.824334 4.102242 14 O 3.716640 2.338608 3.056818 4.136247 2.643934 15 C 4.784994 4.447344 3.727871 4.233327 5.429708 16 H 4.983820 4.836030 4.365902 4.603473 5.886109 17 H 5.307688 4.662512 4.055178 4.867773 5.528719 18 H 5.324048 5.109297 4.102694 4.526481 6.065246 19 C 4.951898 3.702722 4.423909 5.432429 4.005873 20 H 5.075499 4.050074 4.642877 5.491588 4.597203 21 H 5.272080 4.076410 5.088158 5.973433 4.206131 22 H 5.696194 4.329300 4.808921 6.014904 4.520090 6 7 8 9 10 6 H 0.000000 7 H 2.842393 0.000000 8 H 3.894093 2.905315 0.000000 9 C 2.132566 3.102148 4.286937 0.000000 10 C 3.457455 4.274157 3.066841 3.032145 0.000000 11 O 2.584375 4.054863 5.445486 1.207419 3.920287 12 O 4.547162 4.809981 3.124918 3.921245 1.204968 13 O 3.303650 3.225862 4.175555 1.374328 3.041755 14 O 3.598076 5.120021 4.363780 3.038704 1.378751 15 C 4.524515 4.480943 5.547882 2.406559 4.127894 16 H 5.293615 4.824284 5.575598 3.250976 4.332953 17 H 4.739138 5.262872 6.108097 2.649031 4.148086 18 H 4.751267 4.547068 6.133197 2.748398 5.029766 19 C 5.005206 6.379898 5.462347 4.115226 2.411910 20 H 5.390219 6.351178 5.544473 4.112853 2.665412 21 H 5.650614 6.972155 5.610357 5.016951 2.740399 22 H 5.212573 6.933081 6.318176 4.339305 3.258271 11 12 13 14 15 11 O 0.000000 12 O 4.875031 0.000000 13 O 2.261055 3.536789 0.000000 14 O 3.529383 2.263412 3.332953 0.000000 15 C 2.682126 4.467836 1.453935 4.127777 0.000000 16 H 3.724752 4.373368 1.999052 4.532487 1.095615 17 H 2.591076 4.560797 2.098386 3.796328 1.094618 18 H 2.772348 5.453774 2.086104 5.022719 1.094122 19 C 4.447942 2.690217 4.118400 1.452839 4.512584 20 H 4.510900 2.628955 3.768422 2.095480 3.929262 21 H 5.440128 2.750409 5.002001 2.086908 5.493800 22 H 4.372391 3.735029 4.547517 1.999110 4.770441 16 17 18 19 20 16 H 0.000000 17 H 1.817128 0.000000 18 H 1.816143 1.801605 0.000000 19 C 4.739729 3.954884 5.506999 0.000000 20 H 3.962922 3.402832 4.983569 1.094520 0.000000 21 H 5.615445 5.001530 6.516202 1.094164 1.801689 22 H 5.161142 4.014567 5.666469 1.095667 1.816398 21 22 21 H 0.000000 22 H 1.816236 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.121754 -2.442488 -0.477693 2 6 0 -0.519404 -1.448086 0.489970 3 6 0 0.959659 -1.005616 0.823652 4 6 0 1.378418 -2.068907 -0.190983 5 1 0 -1.025139 -1.917081 1.362460 6 1 0 1.244094 -1.239535 1.874245 7 1 0 2.361058 -2.339706 -0.496665 8 1 0 -0.361030 -3.139921 -1.121764 9 6 0 1.372449 0.414189 0.533887 10 6 0 -1.455653 -0.449943 -0.136204 11 8 0 1.768065 1.231818 1.329394 12 8 0 -2.026437 -0.496823 -1.196372 13 8 0 1.284655 0.685020 -0.810629 14 8 0 -1.653359 0.579365 0.759560 15 6 0 1.661474 2.025023 -1.230541 16 1 0 1.372633 2.029511 -2.287386 17 1 0 1.108933 2.769776 -0.648965 18 1 0 2.740240 2.151363 -1.098615 19 6 0 -2.549921 1.644841 0.345222 20 1 0 -2.218673 2.059179 -0.612156 21 1 0 -3.567216 1.249707 0.266633 22 1 0 -2.450946 2.367589 1.162733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003379 0.9197196 0.6633756 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2673786124 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000118 -0.000132 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818934499 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 0.9948 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 -0.000005417 0.000002384 0.000002256 2 6 -0.000000556 0.000002385 -0.000010077 3 6 0.000001400 -0.000002554 0.000005504 4 6 0.000005207 0.000000531 0.000000957 5 1 -0.000000729 0.000000940 0.000000761 6 1 0.000000374 0.000000268 0.000000554 7 1 -0.000002685 -0.000001714 -0.000000638 8 1 0.000001105 -0.000000630 -0.000000689 9 6 0.000001337 0.000008846 -0.000000844 10 6 0.000009283 0.000003403 0.000011145 11 8 -0.000004682 -0.000003754 0.000002214 12 8 -0.000006206 -0.000001938 0.000001117 13 8 0.000000690 -0.000009158 0.000009885 14 8 0.000005216 -0.000003198 -0.000008744 15 6 0.000008783 0.000009575 -0.000015343 16 1 -0.000006448 -0.000004595 -0.000000889 17 1 -0.000004898 0.000000097 -0.000001099 18 1 0.000004524 -0.000002415 0.000001785 19 6 -0.000007498 -0.000000858 0.000004692 20 1 0.000000316 -0.000004681 0.000000151 21 1 0.000000052 0.000002335 -0.000000481 22 1 0.000000833 0.000004730 -0.000002217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015343 RMS 0.000004877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016035 RMS 0.000003162 Search for a local minimum. Step number 29 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 28 29 DE= -2.04D-08 DEPred=-1.58D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.19D-03 DXMaxT set to 6.57D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 1 ITU= 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00015 0.00114 0.00131 0.00574 0.00725 Eigenvalues --- 0.01082 0.01265 0.01296 0.01474 0.03298 Eigenvalues --- 0.03332 0.03612 0.03925 0.04547 0.05883 Eigenvalues --- 0.06593 0.07358 0.07787 0.10367 0.10525 Eigenvalues --- 0.10921 0.11025 0.11349 0.13509 0.14632 Eigenvalues --- 0.15635 0.15768 0.15974 0.16026 0.16312 Eigenvalues --- 0.16740 0.18213 0.19503 0.21340 0.24149 Eigenvalues --- 0.25104 0.25280 0.25784 0.25986 0.27004 Eigenvalues --- 0.28620 0.29116 0.31854 0.32171 0.34830 Eigenvalues --- 0.36589 0.37109 0.37168 0.37216 0.37227 Eigenvalues --- 0.37232 0.37251 0.38802 0.39831 0.41783 Eigenvalues --- 0.45194 0.45779 0.58569 0.79956 0.88527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.68969160D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20600 -0.00682 -0.23256 0.02947 0.00390 Iteration 1 RMS(Cart)= 0.00035357 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88843 0.00000 0.00001 0.00001 0.00001 2.88844 R2 2.53602 0.00000 -0.00001 0.00001 0.00000 2.53602 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98478 0.00000 -0.00001 0.00001 -0.00001 2.98477 R5 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 R6 2.84399 0.00001 0.00003 -0.00001 0.00002 2.84401 R7 2.88790 0.00000 -0.00001 0.00000 -0.00001 2.88789 R8 2.10377 0.00000 -0.00002 -0.00001 -0.00003 2.10375 R9 2.84729 0.00000 0.00004 -0.00001 0.00002 2.84731 R10 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 R11 2.28169 -0.00001 -0.00001 -0.00001 -0.00001 2.28168 R12 2.59710 0.00000 0.00000 0.00000 0.00000 2.59711 R13 2.27706 0.00000 0.00001 0.00000 0.00000 2.27706 R14 2.60546 0.00000 0.00000 -0.00001 0.00000 2.60546 R15 2.74754 -0.00001 -0.00002 0.00000 -0.00003 2.74751 R16 2.74547 0.00000 -0.00002 -0.00001 -0.00003 2.74544 R17 2.07041 0.00001 -0.00001 0.00003 0.00001 2.07042 R18 2.06853 0.00000 0.00000 -0.00001 -0.00002 2.06851 R19 2.06759 0.00000 0.00001 -0.00001 0.00000 2.06759 R20 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 R21 2.06767 0.00000 0.00001 -0.00001 0.00001 2.06768 R22 2.07051 0.00000 -0.00001 0.00002 0.00001 2.07052 A1 1.64731 0.00000 0.00000 0.00000 0.00000 1.64730 A2 2.23792 0.00000 0.00001 0.00000 0.00000 2.23792 A3 2.39789 0.00000 -0.00001 0.00001 0.00000 2.39789 A4 1.49391 0.00000 0.00000 0.00000 0.00000 1.49391 A5 1.99659 0.00000 0.00001 0.00000 0.00001 1.99660 A6 2.01421 0.00000 -0.00002 0.00000 -0.00002 2.01419 A7 1.95866 0.00000 0.00000 -0.00001 0.00000 1.95866 A8 2.07677 0.00000 0.00002 0.00000 0.00003 2.07679 A9 1.89989 0.00000 -0.00001 0.00000 -0.00001 1.89989 A10 1.49214 0.00000 0.00001 0.00000 0.00000 1.49214 A11 1.96033 0.00000 0.00003 0.00002 0.00005 1.96038 A12 2.07133 0.00000 -0.00004 -0.00001 -0.00005 2.07128 A13 1.99364 0.00000 0.00002 0.00002 0.00004 1.99368 A14 2.04079 0.00000 -0.00002 -0.00002 -0.00003 2.04076 A15 1.88545 0.00000 0.00000 -0.00001 -0.00001 1.88545 A16 1.64982 0.00000 0.00000 0.00000 0.00000 1.64982 A17 2.39277 0.00000 -0.00003 -0.00002 -0.00005 2.39272 A18 2.24059 0.00000 0.00003 0.00002 0.00005 2.24064 A19 2.21576 0.00000 0.00000 0.00000 0.00000 2.21576 A20 1.93514 0.00000 0.00000 0.00000 0.00000 1.93514 A21 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A22 2.25874 0.00000 -0.00004 0.00000 -0.00004 2.25871 A23 1.89022 0.00000 0.00003 -0.00001 0.00002 1.89025 A24 2.13263 0.00001 0.00000 0.00001 0.00002 2.13265 A25 2.03489 -0.00002 -0.00006 -0.00002 -0.00009 2.03480 A26 2.03835 -0.00001 -0.00003 -0.00001 -0.00004 2.03831 A27 1.78651 -0.00001 -0.00008 -0.00002 -0.00010 1.78641 A28 1.92068 0.00000 -0.00001 -0.00002 -0.00003 1.92066 A29 1.90407 0.00001 0.00010 0.00002 0.00012 1.90419 A30 1.95696 0.00000 -0.00001 0.00001 -0.00001 1.95696 A31 1.95602 0.00000 -0.00001 0.00001 0.00000 1.95602 A32 1.93378 0.00000 0.00002 -0.00001 0.00001 1.93379 A33 1.91805 0.00001 0.00001 0.00003 0.00004 1.91809 A34 1.90646 0.00000 0.00008 -0.00003 0.00005 1.90651 A35 1.78772 -0.00001 -0.00005 0.00000 -0.00006 1.78767 A36 1.93399 0.00000 0.00000 -0.00002 -0.00002 1.93397 A37 1.95583 0.00000 -0.00001 0.00001 0.00000 1.95583 A38 1.95605 0.00000 -0.00002 0.00001 -0.00001 1.95604 D1 0.00295 0.00000 -0.00001 0.00002 0.00002 0.00296 D2 -1.95936 0.00000 -0.00001 0.00003 0.00002 -1.95934 D3 2.09913 0.00000 0.00001 0.00003 0.00004 2.09917 D4 -3.12713 0.00000 -0.00001 0.00000 0.00000 -3.12714 D5 1.19375 0.00000 -0.00001 0.00001 0.00000 1.19374 D6 -1.03095 0.00000 0.00001 0.00001 0.00002 -1.03093 D7 -0.00305 0.00000 0.00001 -0.00002 -0.00002 -0.00306 D8 -3.14088 0.00000 -0.00001 0.00000 -0.00001 -3.14089 D9 3.12519 0.00000 0.00001 0.00000 0.00001 3.12519 D10 -0.01264 0.00000 -0.00001 0.00002 0.00001 -0.01264 D11 -0.00259 0.00000 0.00000 -0.00002 -0.00001 -0.00260 D12 -1.99869 0.00000 -0.00002 -0.00004 -0.00007 -1.99876 D13 2.06282 0.00000 -0.00002 -0.00004 -0.00006 2.06277 D14 1.99729 0.00000 0.00002 -0.00002 0.00000 1.99728 D15 0.00118 0.00000 -0.00001 -0.00005 -0.00006 0.00113 D16 -2.22048 0.00000 0.00000 -0.00004 -0.00005 -2.22053 D17 -2.03932 0.00000 0.00003 -0.00002 0.00001 -2.03931 D18 2.24776 0.00000 0.00000 -0.00005 -0.00004 2.24772 D19 0.02610 0.00000 0.00001 -0.00004 -0.00004 0.02606 D20 0.34790 0.00000 0.00015 -0.00006 0.00009 0.34799 D21 -2.85419 0.00000 0.00008 -0.00001 0.00007 -2.85412 D22 2.08543 0.00000 0.00014 -0.00005 0.00009 2.08551 D23 -1.11667 0.00000 0.00007 0.00000 0.00007 -1.11660 D24 -1.92445 0.00000 0.00015 -0.00005 0.00010 -1.92435 D25 1.15664 0.00000 0.00008 0.00000 0.00008 1.15672 D26 0.00295 0.00000 -0.00001 0.00002 0.00002 0.00296 D27 3.14128 0.00000 0.00001 0.00000 0.00001 3.14129 D28 1.96598 0.00000 0.00003 0.00004 0.00007 1.96606 D29 -1.17888 0.00000 0.00005 0.00003 0.00007 -1.17880 D30 -2.09132 0.00000 0.00004 0.00003 0.00007 -2.09125 D31 1.04701 0.00000 0.00005 0.00002 0.00007 1.04708 D32 2.08892 0.00000 0.00030 -0.00005 0.00025 2.08917 D33 -1.08561 0.00000 0.00031 -0.00006 0.00025 -1.08536 D34 -2.44513 0.00000 0.00027 -0.00007 0.00020 -2.44493 D35 0.66352 0.00000 0.00028 -0.00008 0.00021 0.66373 D36 -0.16761 0.00000 0.00028 -0.00006 0.00023 -0.16738 D37 2.94104 0.00000 0.00030 -0.00007 0.00023 2.94127 D38 -3.13712 0.00000 -0.00003 -0.00002 -0.00005 -3.13717 D39 -0.02662 0.00000 -0.00001 -0.00003 -0.00004 -0.02666 D40 -3.12732 0.00000 -0.00001 0.00000 -0.00001 -3.12733 D41 -0.04095 0.00000 -0.00008 0.00004 -0.00003 -0.04098 D42 -3.00637 0.00000 -0.00080 -0.00033 -0.00113 -3.00750 D43 -0.92303 0.00000 -0.00087 -0.00033 -0.00120 -0.92423 D44 1.20201 0.00000 -0.00079 -0.00034 -0.00113 1.20088 D45 -0.95847 0.00000 -0.00053 0.00047 -0.00006 -0.95854 D46 1.16669 0.00000 -0.00048 0.00045 -0.00003 1.16666 D47 -3.03997 0.00000 -0.00049 0.00044 -0.00005 -3.04002 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002100 0.001800 NO RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-9.556804D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257433 -0.354564 -0.011777 2 6 0 1.774062 -0.437826 0.159142 3 6 0 1.748545 1.138851 0.068699 4 6 0 0.236687 0.984846 -0.092502 5 1 0 2.308493 -0.899840 -0.699865 6 1 0 2.268485 1.518740 -0.839422 7 1 0 -0.495510 1.746948 -0.216791 8 1 0 -0.448134 -1.152100 -0.032619 9 6 0 2.230704 1.938771 1.251024 10 6 0 2.245641 -1.087913 1.431927 11 8 0 3.147823 2.723845 1.270882 12 8 0 1.655099 -1.827742 2.177492 13 8 0 1.449941 1.698342 2.356186 14 8 0 3.572458 -0.762741 1.618394 15 6 0 1.803802 2.414339 3.571100 16 1 0 1.144614 1.953616 4.315136 17 1 0 2.861742 2.257663 3.804299 18 1 0 1.589491 3.478574 3.434813 19 6 0 4.222761 -1.314526 2.794544 20 1 0 3.656942 -1.047783 3.692692 21 1 0 4.295803 -2.401198 2.689611 22 1 0 5.205830 -0.831395 2.768875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528499 0.000000 3 C 2.111914 1.579475 0.000000 4 C 1.342001 2.109702 1.528207 0.000000 5 H 2.231062 1.112190 2.249554 2.865887 0.000000 6 H 2.870295 2.251607 1.113255 2.229604 2.422933 7 H 2.241719 3.172620 2.342449 1.064123 3.886036 8 H 1.065045 2.342032 3.175550 2.244795 2.847427 9 C 3.278392 2.654984 1.506733 2.586724 3.445248 10 C 2.564187 1.504986 2.657814 3.264370 2.140995 11 O 4.413182 3.622064 2.432165 3.654811 4.209442 12 O 2.986072 2.453519 3.640936 3.882708 3.093074 13 O 3.353170 3.081439 2.373771 2.824382 4.102085 14 O 3.716646 2.338635 3.056839 4.136254 2.643998 15 C 4.784881 4.447154 3.727832 4.233353 5.429515 16 H 4.983670 4.836061 4.365869 4.603273 5.886175 17 H 5.307410 4.662175 4.055325 4.867858 5.528418 18 H 5.324126 5.109039 4.102479 4.526667 6.064902 19 C 4.951848 3.702712 4.423917 5.432397 4.005906 20 H 5.075461 4.050094 4.642916 5.491577 4.597256 21 H 5.272062 4.076430 5.088188 5.973431 4.206189 22 H 5.696142 4.329277 4.808913 6.014865 4.520112 6 7 8 9 10 6 H 0.000000 7 H 2.842432 0.000000 8 H 3.894141 2.905278 0.000000 9 C 2.132561 3.102180 4.286887 0.000000 10 C 3.457483 4.274180 3.066829 3.032123 0.000000 11 O 2.584356 4.054796 5.445453 1.207411 3.920378 12 O 4.547192 4.810002 3.124848 3.921261 1.204970 13 O 3.303661 3.226043 4.175415 1.374329 3.041481 14 O 3.598104 5.120039 4.363783 3.038656 1.378750 15 C 4.524459 4.481111 5.547746 2.406483 4.127596 16 H 5.293550 4.824011 5.575419 3.250938 4.333135 17 H 4.739420 5.263187 6.107676 2.649361 4.147362 18 H 4.750902 4.547524 6.133363 2.747924 5.029403 19 C 5.005227 6.379878 5.462279 4.115178 2.411863 20 H 5.390260 6.351176 5.544409 4.112834 2.665415 21 H 5.650664 6.972156 5.610322 5.016921 2.740374 22 H 5.212575 6.933061 6.318112 4.339248 3.258213 11 12 13 14 15 11 O 0.000000 12 O 4.875152 0.000000 13 O 2.261049 3.536565 0.000000 14 O 3.529498 2.263423 3.332618 0.000000 15 C 2.682012 4.467607 1.453921 4.127353 0.000000 16 H 3.724726 4.373648 1.998969 4.532708 1.095621 17 H 2.591789 4.559937 2.098346 3.795542 1.094609 18 H 2.771392 5.453637 2.086178 5.021981 1.094121 19 C 4.448087 2.690173 4.118017 1.452822 4.512077 20 H 4.511046 2.628981 3.768063 2.095495 3.928765 21 H 5.440286 2.750351 5.001632 2.086930 5.493313 22 H 4.372540 3.734988 4.547152 1.999057 4.769922 16 17 18 19 20 16 H 0.000000 17 H 1.817122 0.000000 18 H 1.816145 1.801602 0.000000 19 C 4.740037 3.953798 5.506167 0.000000 20 H 3.963285 3.401583 4.982847 1.094520 0.000000 21 H 5.615758 5.000405 6.515457 1.094167 1.801679 22 H 5.161462 4.013619 5.665441 1.095673 1.816402 21 22 21 H 0.000000 22 H 1.816237 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.122199 -2.442438 -0.477758 2 6 0 -0.519054 -1.448186 0.490006 3 6 0 0.959959 -1.005493 0.823599 4 6 0 1.378821 -2.068674 -0.191103 5 1 0 -1.024649 -1.917300 1.362515 6 1 0 1.244534 -1.239335 1.874156 7 1 0 2.361465 -2.339345 -0.496889 8 1 0 -0.360514 -3.139922 -1.121828 9 6 0 1.372454 0.414399 0.533776 10 6 0 -1.455540 -0.450191 -0.136078 11 8 0 1.768189 1.232041 1.329198 12 8 0 -2.026440 -0.497228 -1.196179 13 8 0 1.284203 0.685284 -0.810699 14 8 0 -1.653314 0.579114 0.759671 15 6 0 1.660656 2.025399 -1.230530 16 1 0 1.372587 2.029473 -2.287595 17 1 0 1.107227 2.769933 -0.649537 18 1 0 2.739246 2.152437 -1.097845 19 6 0 -2.550082 1.644397 0.345338 20 1 0 -2.218980 2.058801 -0.612062 21 1 0 -3.567330 1.249124 0.266814 22 1 0 -2.451165 2.367160 1.162852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003500 0.9197832 0.6633936 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2710845697 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000046 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818946377 A.U. after 8 cycles NFock= 7 Conv=0.36D-08 -V/T= 0.9948 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 -0.000000553 0.000000281 -0.000000454 2 6 -0.000000871 -0.000001997 -0.000007670 3 6 0.000003016 -0.000000114 0.000018572 4 6 0.000000678 -0.000001131 -0.000000231 5 1 -0.000002027 0.000001073 0.000001691 6 1 0.000000917 -0.000000453 -0.000004760 7 1 0.000000523 0.000000977 -0.000000446 8 1 0.000001590 -0.000000624 0.000000038 9 6 -0.000009139 -0.000003948 -0.000014041 10 6 0.000000189 0.000006186 0.000000247 11 8 0.000004070 0.000004158 0.000001560 12 8 -0.000002071 0.000000142 0.000000696 13 8 0.000007298 -0.000002319 0.000002395 14 8 -0.000006034 -0.000006062 -0.000010682 15 6 -0.000003247 0.000004352 0.000002727 16 1 -0.000004527 -0.000000786 0.000005343 17 1 -0.000002367 -0.000000033 -0.000002850 18 1 0.000004904 -0.000001935 -0.000001031 19 6 0.000008772 -0.000000933 0.000011490 20 1 -0.000001501 -0.000003332 -0.000001793 21 1 -0.000001782 0.000004068 -0.000002914 22 1 0.000002162 0.000002430 0.000002114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018572 RMS 0.000004739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009780 RMS 0.000002609 Search for a local minimum. Step number 30 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.19D-08 DEPred=-9.56D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.11D-03 DXMaxT set to 6.57D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 ITU= 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00013 0.00115 0.00128 0.00316 0.00615 Eigenvalues --- 0.01074 0.01267 0.01296 0.01476 0.03286 Eigenvalues --- 0.03332 0.03617 0.03918 0.04610 0.06059 Eigenvalues --- 0.06596 0.07397 0.07808 0.10377 0.10594 Eigenvalues --- 0.10951 0.11021 0.11441 0.13428 0.15269 Eigenvalues --- 0.15637 0.15726 0.15965 0.16037 0.16364 Eigenvalues --- 0.18009 0.18626 0.19859 0.21161 0.23984 Eigenvalues --- 0.25063 0.25767 0.25782 0.26629 0.28429 Eigenvalues --- 0.28636 0.29101 0.31867 0.32647 0.35158 Eigenvalues --- 0.36597 0.37110 0.37196 0.37221 0.37228 Eigenvalues --- 0.37244 0.37252 0.38605 0.39693 0.41833 Eigenvalues --- 0.46079 0.54405 0.59680 0.81901 0.88680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.63718950D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64785 -0.56048 -0.08498 -0.00655 0.00416 Iteration 1 RMS(Cart)= 0.00044374 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88844 0.00000 0.00001 0.00000 0.00001 2.88846 R2 2.53602 0.00000 0.00000 0.00000 0.00000 2.53601 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98477 0.00000 0.00000 0.00000 0.00000 2.98477 R5 2.10173 0.00000 0.00000 0.00000 0.00000 2.10174 R6 2.84401 0.00000 0.00002 0.00001 0.00003 2.84404 R7 2.88789 0.00000 0.00000 0.00000 -0.00001 2.88789 R8 2.10375 0.00000 -0.00002 0.00000 -0.00002 2.10372 R9 2.84731 -0.00001 0.00002 0.00002 0.00004 2.84735 R10 2.01090 0.00000 0.00000 0.00000 0.00000 2.01091 R11 2.28168 0.00001 -0.00001 0.00000 -0.00001 2.28167 R12 2.59711 0.00000 0.00001 0.00001 0.00002 2.59713 R13 2.27706 0.00000 0.00000 0.00000 0.00001 2.27707 R14 2.60546 0.00000 0.00000 0.00000 0.00000 2.60545 R15 2.74751 0.00000 -0.00002 0.00001 -0.00001 2.74750 R16 2.74544 0.00001 -0.00002 0.00000 -0.00002 2.74542 R17 2.07042 0.00001 0.00001 0.00001 0.00002 2.07045 R18 2.06851 0.00000 -0.00001 0.00000 -0.00002 2.06849 R19 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R20 2.06834 0.00000 0.00000 0.00000 0.00000 2.06835 R21 2.06768 0.00000 0.00001 -0.00001 0.00000 2.06768 R22 2.07052 0.00000 0.00001 0.00001 0.00002 2.07054 A1 1.64730 0.00000 0.00000 0.00000 -0.00001 1.64730 A2 2.23792 0.00000 0.00000 0.00000 0.00000 2.23792 A3 2.39789 0.00000 0.00000 0.00001 0.00001 2.39789 A4 1.49391 0.00000 0.00000 0.00000 0.00000 1.49391 A5 1.99660 0.00000 0.00001 0.00000 0.00001 1.99661 A6 2.01419 0.00000 -0.00002 0.00000 -0.00002 2.01417 A7 1.95866 0.00000 0.00000 -0.00001 0.00000 1.95865 A8 2.07679 0.00000 0.00002 0.00000 0.00002 2.07682 A9 1.89989 0.00000 -0.00001 0.00000 0.00000 1.89989 A10 1.49214 0.00000 0.00000 0.00000 0.00000 1.49214 A11 1.96038 0.00000 0.00004 0.00000 0.00004 1.96042 A12 2.07128 0.00000 -0.00003 0.00000 -0.00004 2.07125 A13 1.99368 0.00000 0.00003 0.00001 0.00004 1.99372 A14 2.04076 0.00000 -0.00002 -0.00001 -0.00003 2.04073 A15 1.88545 0.00000 -0.00001 0.00000 0.00000 1.88544 A16 1.64982 0.00000 0.00000 0.00000 0.00000 1.64983 A17 2.39272 0.00000 -0.00004 -0.00002 -0.00006 2.39266 A18 2.24064 0.00000 0.00004 0.00001 0.00005 2.24069 A19 2.21576 0.00000 0.00000 0.00000 0.00000 2.21576 A20 1.93514 0.00000 0.00000 0.00000 0.00000 1.93514 A21 2.13181 0.00000 0.00000 -0.00001 0.00000 2.13180 A22 2.25871 0.00000 -0.00003 -0.00001 -0.00004 2.25866 A23 1.89025 0.00000 0.00002 0.00000 0.00002 1.89027 A24 2.13265 0.00000 0.00001 0.00001 0.00002 2.13267 A25 2.03480 0.00001 -0.00006 0.00001 -0.00005 2.03475 A26 2.03831 0.00001 -0.00003 0.00001 -0.00002 2.03829 A27 1.78641 0.00000 -0.00007 0.00000 -0.00008 1.78633 A28 1.92066 0.00000 -0.00003 0.00001 -0.00001 1.92064 A29 1.90419 0.00000 0.00011 0.00000 0.00011 1.90429 A30 1.95696 0.00000 -0.00001 0.00000 -0.00001 1.95695 A31 1.95602 0.00000 0.00000 0.00000 0.00000 1.95602 A32 1.93379 0.00000 0.00001 -0.00001 0.00000 1.93379 A33 1.91809 0.00000 0.00002 0.00007 0.00009 1.91819 A34 1.90651 -0.00001 0.00005 -0.00007 -0.00002 1.90649 A35 1.78767 0.00000 -0.00004 0.00000 -0.00004 1.78763 A36 1.93397 0.00000 -0.00001 -0.00001 -0.00003 1.93395 A37 1.95583 0.00000 0.00000 0.00001 0.00001 1.95584 A38 1.95604 0.00000 -0.00001 0.00000 -0.00001 1.95603 D1 0.00296 0.00000 0.00001 0.00001 0.00002 0.00298 D2 -1.95934 0.00000 0.00001 0.00001 0.00002 -1.95932 D3 2.09917 0.00000 0.00003 0.00001 0.00004 2.09921 D4 -3.12714 0.00000 -0.00001 0.00000 -0.00001 -3.12714 D5 1.19374 0.00000 -0.00001 0.00001 0.00000 1.19374 D6 -1.03093 0.00000 0.00001 0.00000 0.00001 -1.03092 D7 -0.00306 0.00000 -0.00001 -0.00001 -0.00002 -0.00308 D8 -3.14089 0.00000 -0.00001 -0.00001 -0.00002 -3.14091 D9 3.12519 0.00000 0.00001 0.00000 0.00001 3.12520 D10 -0.01264 0.00000 0.00001 0.00000 0.00001 -0.01263 D11 -0.00260 0.00000 -0.00001 0.00000 -0.00002 -0.00262 D12 -1.99876 0.00000 -0.00005 -0.00001 -0.00006 -1.99882 D13 2.06277 0.00000 -0.00004 -0.00001 -0.00006 2.06271 D14 1.99728 0.00000 0.00000 -0.00001 -0.00001 1.99728 D15 0.00113 0.00000 -0.00004 -0.00002 -0.00005 0.00107 D16 -2.22053 0.00000 -0.00003 -0.00002 -0.00005 -2.22058 D17 -2.03931 0.00000 0.00001 -0.00001 0.00001 -2.03930 D18 2.24772 0.00000 -0.00003 -0.00001 -0.00004 2.24768 D19 0.02606 0.00000 -0.00002 -0.00002 -0.00004 0.02602 D20 0.34799 0.00000 0.00011 -0.00001 0.00011 0.34810 D21 -2.85412 0.00000 0.00009 0.00001 0.00011 -2.85402 D22 2.08551 0.00000 0.00011 0.00000 0.00011 2.08562 D23 -1.11660 0.00000 0.00009 0.00002 0.00010 -1.11649 D24 -1.92435 0.00000 0.00012 0.00000 0.00012 -1.92423 D25 1.15672 0.00000 0.00010 0.00002 0.00012 1.15684 D26 0.00296 0.00000 0.00001 0.00001 0.00002 0.00298 D27 3.14129 0.00000 0.00001 0.00001 0.00002 3.14131 D28 1.96606 0.00000 0.00006 0.00001 0.00006 1.96612 D29 -1.17880 0.00000 0.00005 0.00001 0.00006 -1.17874 D30 -2.09125 0.00000 0.00005 0.00001 0.00007 -2.09118 D31 1.04708 0.00000 0.00005 0.00002 0.00007 1.04715 D32 2.08917 0.00000 0.00022 -0.00005 0.00017 2.08934 D33 -1.08536 0.00000 0.00022 -0.00006 0.00016 -1.08520 D34 -2.44493 0.00000 0.00019 -0.00006 0.00013 -2.44480 D35 0.66373 0.00000 0.00019 -0.00006 0.00012 0.66385 D36 -0.16738 0.00000 0.00021 -0.00005 0.00015 -0.16723 D37 2.94127 0.00000 0.00020 -0.00006 0.00014 2.94142 D38 -3.13717 0.00000 -0.00005 0.00000 -0.00005 -3.13722 D39 -0.02666 0.00000 -0.00005 0.00000 -0.00006 -0.02672 D40 -3.12733 0.00000 -0.00003 0.00005 0.00002 -3.12731 D41 -0.04098 0.00000 -0.00005 0.00007 0.00002 -0.04096 D42 -3.00750 0.00000 -0.00104 0.00013 -0.00091 -3.00841 D43 -0.92423 0.00000 -0.00111 0.00014 -0.00097 -0.92520 D44 1.20088 -0.00001 -0.00105 0.00013 -0.00091 1.19997 D45 -0.95854 0.00001 -0.00027 0.00118 0.00091 -0.95762 D46 1.16666 0.00000 -0.00024 0.00117 0.00093 1.16759 D47 -3.04002 0.00000 -0.00025 0.00114 0.00089 -3.03913 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001943 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-9.515171D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257372 -0.354561 -0.011701 2 6 0 1.774017 -0.437821 0.159143 3 6 0 1.748500 1.138850 0.068617 4 6 0 0.236638 0.984843 -0.092519 5 1 0 2.308408 -0.899878 -0.699866 6 1 0 2.268432 1.518726 -0.839499 7 1 0 -0.495600 1.746902 -0.216839 8 1 0 -0.448197 -1.152096 -0.032470 9 6 0 2.230672 1.938793 1.250947 10 6 0 2.245635 -1.087881 1.431946 11 8 0 3.147695 2.723974 1.270761 12 8 0 1.655098 -1.827757 2.177472 13 8 0 1.450020 1.698235 2.356173 14 8 0 3.572422 -0.762622 1.618457 15 6 0 1.803998 2.414211 3.571056 16 1 0 1.144210 1.954038 4.314919 17 1 0 2.861732 2.256782 3.804638 18 1 0 1.590519 3.478590 3.434606 19 6 0 4.222701 -1.314408 2.794608 20 1 0 3.656385 -1.048564 3.692712 21 1 0 4.296653 -2.400972 2.689196 22 1 0 5.205402 -0.830478 2.769485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528506 0.000000 3 C 2.111916 1.579474 0.000000 4 C 1.342000 2.109702 1.528204 0.000000 5 H 2.231074 1.112190 2.249550 2.865881 0.000000 6 H 2.870334 2.251624 1.113243 2.229618 2.422961 7 H 2.241695 3.172623 2.342477 1.064125 3.886029 8 H 1.065045 2.342037 3.175551 2.244797 2.847438 9 C 3.278363 2.654970 1.506753 2.586715 3.445253 10 C 2.564189 1.505001 2.657844 3.264391 2.141006 11 O 4.413168 3.622104 2.432183 3.654772 4.209522 12 O 2.986039 2.453511 3.640982 3.882732 3.093032 13 O 3.353089 3.081339 2.373798 2.824414 4.101999 14 O 3.716650 2.338665 3.056844 4.136246 2.644087 15 C 4.784799 4.447038 3.727829 4.233379 5.429401 16 H 4.983548 4.836127 4.365865 4.603100 5.886278 17 H 5.307188 4.661936 4.055479 4.867934 5.528221 18 H 5.324224 5.108875 4.102344 4.526850 6.064669 19 C 4.951820 3.702720 4.423932 5.432381 4.005959 20 H 5.075195 4.049991 4.643153 5.491574 4.597161 21 H 5.272422 4.076619 5.088306 5.973726 4.206203 22 H 5.696007 4.329257 4.808650 6.014571 4.520375 6 7 8 9 10 6 H 0.000000 7 H 2.842472 0.000000 8 H 3.894183 2.905242 0.000000 9 C 2.132569 3.102222 4.286851 0.000000 10 C 3.457511 4.274208 3.066817 3.032118 0.000000 11 O 2.584361 4.054778 5.445435 1.207408 3.920450 12 O 4.547224 4.810033 3.124774 3.921305 1.204973 13 O 3.303686 3.226174 4.175312 1.374340 3.041322 14 O 3.598123 5.120042 4.363786 3.038585 1.378747 15 C 4.524444 4.481250 5.547642 2.406445 4.127407 16 H 5.293524 4.823765 5.575268 3.250931 4.333352 17 H 4.739699 5.263453 6.107329 2.649658 4.146807 18 H 4.750643 4.547932 6.133533 2.747569 5.029163 19 C 5.005252 6.379875 5.462234 4.115141 2.411836 20 H 5.390578 6.351236 5.543941 4.113292 2.665112 21 H 5.650611 6.972488 5.610771 5.017010 2.740723 22 H 5.212419 6.932708 6.318035 4.338644 3.258142 11 12 13 14 15 11 O 0.000000 12 O 4.875266 0.000000 13 O 2.261053 3.536468 0.000000 14 O 3.529538 2.263435 3.332361 0.000000 15 C 2.681946 4.467499 1.453914 4.127013 0.000000 16 H 3.724735 4.373976 1.998910 4.532920 1.095633 17 H 2.592408 4.559286 2.098322 3.794900 1.094599 18 H 2.770644 5.453611 2.086246 5.021376 1.094118 19 C 4.448177 2.690162 4.117767 1.452812 4.511718 20 H 4.511835 2.628353 3.768194 2.095553 3.928989 21 H 5.440324 2.751045 5.001771 2.086907 5.493359 22 H 4.372008 3.734930 4.546219 1.999023 4.768655 16 17 18 19 20 16 H 0.000000 17 H 1.817120 0.000000 18 H 1.816150 1.801589 0.000000 19 C 4.740379 3.952947 5.505525 0.000000 20 H 3.964062 3.401369 4.982925 1.094522 0.000000 21 H 5.616670 4.999787 6.515216 1.094167 1.801664 22 H 5.160928 4.011919 5.663729 1.095682 1.816415 21 22 21 H 0.000000 22 H 1.816238 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.122485 -2.442400 -0.477813 2 6 0 -0.518826 -1.448259 0.490038 3 6 0 0.960157 -1.005427 0.823573 4 6 0 1.379079 -2.068528 -0.191184 5 1 0 -1.024324 -1.917461 1.362557 6 1 0 1.244826 -1.239216 1.874105 7 1 0 2.361718 -2.339137 -0.497049 8 1 0 -0.360189 -3.139907 -1.121886 9 6 0 1.372461 0.414533 0.533704 10 6 0 -1.455478 -0.450354 -0.135979 11 8 0 1.768283 1.232190 1.329062 12 8 0 -2.026486 -0.497528 -1.196018 13 8 0 1.283914 0.685450 -0.810757 14 8 0 -1.653240 0.578987 0.759728 15 6 0 1.660104 2.025647 -1.230539 16 1 0 1.372706 2.029361 -2.287800 17 1 0 1.105943 2.770027 -0.650064 18 1 0 2.738543 2.153247 -1.097194 19 6 0 -2.550169 1.644130 0.345419 20 1 0 -2.219838 2.057932 -0.612509 21 1 0 -3.567534 1.248942 0.267971 22 1 0 -2.450492 2.367370 1.162430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003519 0.9198262 0.6634031 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2729934524 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000037 -0.000062 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818961168 A.U. after 8 cycles NFock= 7 Conv=0.50D-08 -V/T= 0.9948 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 0.000005892 -0.000002903 -0.000003140 2 6 -0.000000134 -0.000005237 -0.000002349 3 6 0.000005236 0.000004328 0.000035039 4 6 -0.000003771 -0.000001565 -0.000001227 5 1 -0.000003103 0.000000969 0.000002922 6 1 0.000001302 -0.000000610 -0.000008130 7 1 0.000004080 0.000003695 0.000000036 8 1 0.000001570 -0.000000447 0.000000859 9 6 -0.000019094 -0.000012961 -0.000021456 10 6 -0.000008531 0.000008397 -0.000010338 11 8 0.000005675 0.000005138 0.000000832 12 8 0.000002682 0.000003025 -0.000000092 13 8 0.000017406 0.000004551 -0.000007945 14 8 -0.000015407 -0.000008504 -0.000011259 15 6 -0.000014633 -0.000002181 0.000015424 16 1 -0.000001056 0.000003331 0.000007586 17 1 0.000000159 -0.000001273 -0.000004869 18 1 0.000004373 -0.000001018 -0.000004215 19 6 0.000022127 -0.000000117 0.000015609 20 1 -0.000003206 -0.000001238 -0.000003334 21 1 -0.000002886 0.000005112 -0.000005624 22 1 0.000001318 -0.000000492 0.000005670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035039 RMS 0.000008779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016650 RMS 0.000004939 Search for a local minimum. Step number 31 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.48D-08 DEPred=-9.52D-09 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.32D-03 DXMaxT set to 6.57D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00013 0.00090 0.00115 0.00146 0.00611 Eigenvalues --- 0.01066 0.01271 0.01296 0.01479 0.03294 Eigenvalues --- 0.03331 0.03620 0.03920 0.04654 0.06108 Eigenvalues --- 0.06559 0.07279 0.07729 0.10380 0.10609 Eigenvalues --- 0.10952 0.11004 0.11287 0.13429 0.15503 Eigenvalues --- 0.15644 0.15721 0.15969 0.16041 0.16378 Eigenvalues --- 0.18119 0.19114 0.20991 0.21204 0.24012 Eigenvalues --- 0.25055 0.25795 0.25816 0.26757 0.28557 Eigenvalues --- 0.29111 0.29896 0.31884 0.32845 0.36579 Eigenvalues --- 0.36925 0.37107 0.37207 0.37219 0.37230 Eigenvalues --- 0.37251 0.37705 0.38774 0.39709 0.42569 Eigenvalues --- 0.46711 0.58232 0.68057 0.83558 0.89076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.76146988D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.18249 -2.40085 0.05613 0.13709 0.02514 Iteration 1 RMS(Cart)= 0.00140528 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88846 -0.00001 0.00002 0.00000 0.00003 2.88848 R2 2.53601 0.00000 -0.00001 0.00001 0.00000 2.53602 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98477 0.00000 0.00000 0.00000 0.00000 2.98477 R5 2.10174 0.00000 0.00000 0.00000 0.00000 2.10174 R6 2.84404 -0.00001 0.00005 -0.00001 0.00004 2.84408 R7 2.88789 0.00000 -0.00001 -0.00001 -0.00002 2.88787 R8 2.10372 0.00001 -0.00003 -0.00001 -0.00004 2.10368 R9 2.84735 -0.00002 0.00006 -0.00002 0.00004 2.84739 R10 2.01091 0.00000 0.00001 0.00000 0.00001 2.01091 R11 2.28167 0.00001 -0.00001 -0.00001 -0.00001 2.28166 R12 2.59713 0.00000 0.00004 -0.00001 0.00003 2.59716 R13 2.27707 0.00000 0.00001 0.00000 0.00001 2.27708 R14 2.60545 0.00000 -0.00001 -0.00001 -0.00002 2.60543 R15 2.74750 0.00001 -0.00002 0.00000 -0.00002 2.74748 R16 2.74542 0.00002 -0.00002 -0.00001 -0.00003 2.74538 R17 2.07045 0.00000 0.00005 0.00000 0.00005 2.07050 R18 2.06849 0.00000 -0.00003 0.00000 -0.00004 2.06846 R19 2.06758 0.00000 -0.00002 0.00000 -0.00001 2.06757 R20 2.06835 0.00000 0.00001 0.00001 0.00001 2.06836 R21 2.06768 0.00000 -0.00001 0.00000 -0.00001 2.06767 R22 2.07054 0.00000 0.00003 0.00000 0.00004 2.07057 A1 1.64730 0.00000 -0.00001 0.00000 -0.00001 1.64729 A2 2.23792 0.00000 -0.00001 0.00000 -0.00001 2.23790 A3 2.39789 0.00000 0.00002 0.00000 0.00002 2.39792 A4 1.49391 0.00000 0.00000 0.00000 -0.00001 1.49390 A5 1.99661 0.00000 0.00002 -0.00001 0.00001 1.99662 A6 2.01417 0.00000 -0.00004 0.00001 -0.00003 2.01414 A7 1.95865 0.00000 0.00000 -0.00001 -0.00001 1.95864 A8 2.07682 0.00000 0.00002 0.00001 0.00004 2.07685 A9 1.89989 0.00000 0.00000 0.00000 0.00000 1.89988 A10 1.49214 0.00000 0.00000 0.00000 0.00001 1.49215 A11 1.96042 0.00000 0.00005 0.00002 0.00007 1.96049 A12 2.07125 0.00001 -0.00006 -0.00002 -0.00007 2.07117 A13 1.99372 0.00000 0.00006 0.00002 0.00007 1.99379 A14 2.04073 0.00000 -0.00005 -0.00001 -0.00006 2.04067 A15 1.88544 0.00000 0.00000 -0.00001 -0.00001 1.88544 A16 1.64983 0.00000 0.00001 0.00000 0.00001 1.64983 A17 2.39266 0.00001 -0.00010 -0.00001 -0.00011 2.39255 A18 2.24069 -0.00001 0.00009 0.00001 0.00010 2.24079 A19 2.21576 0.00000 0.00001 0.00000 0.00001 2.21578 A20 1.93514 0.00000 0.00000 -0.00001 -0.00001 1.93513 A21 2.13180 0.00000 -0.00001 0.00001 -0.00001 2.13180 A22 2.25866 0.00000 -0.00008 0.00001 -0.00007 2.25859 A23 1.89027 0.00000 0.00004 -0.00001 0.00003 1.89030 A24 2.13267 0.00000 0.00004 0.00000 0.00004 2.13271 A25 2.03475 0.00002 -0.00009 0.00000 -0.00009 2.03466 A26 2.03829 0.00001 -0.00003 0.00001 -0.00001 2.03827 A27 1.78633 0.00002 -0.00014 0.00001 -0.00013 1.78620 A28 1.92064 -0.00001 -0.00001 -0.00005 -0.00006 1.92058 A29 1.90429 -0.00001 0.00016 0.00004 0.00020 1.90450 A30 1.95695 0.00000 0.00000 -0.00001 -0.00001 1.95694 A31 1.95602 0.00000 0.00000 0.00000 0.00000 1.95602 A32 1.93379 0.00000 -0.00002 0.00001 -0.00001 1.93378 A33 1.91819 -0.00001 0.00020 0.00007 0.00027 1.91845 A34 1.90649 -0.00001 -0.00008 -0.00009 -0.00017 1.90632 A35 1.78763 0.00001 -0.00007 0.00002 -0.00004 1.78758 A36 1.93395 0.00000 -0.00005 0.00000 -0.00005 1.93390 A37 1.95584 0.00000 0.00002 0.00000 0.00002 1.95586 A38 1.95603 0.00000 -0.00001 -0.00001 -0.00002 1.95601 D1 0.00298 0.00000 0.00003 0.00001 0.00004 0.00302 D2 -1.95932 0.00000 0.00003 0.00002 0.00005 -1.95926 D3 2.09921 0.00000 0.00005 0.00003 0.00008 2.09928 D4 -3.12714 0.00000 -0.00002 0.00001 -0.00001 -3.12715 D5 1.19374 0.00000 -0.00002 0.00002 0.00000 1.19375 D6 -1.03092 0.00000 0.00000 0.00003 0.00003 -1.03089 D7 -0.00308 0.00000 -0.00003 -0.00001 -0.00004 -0.00312 D8 -3.14091 0.00000 -0.00004 0.00001 -0.00002 -3.14093 D9 3.12520 0.00000 0.00002 -0.00001 0.00001 3.12522 D10 -0.01263 0.00000 0.00002 0.00001 0.00003 -0.01259 D11 -0.00262 0.00000 -0.00003 -0.00001 -0.00004 -0.00265 D12 -1.99882 0.00000 -0.00009 -0.00003 -0.00013 -1.99894 D13 2.06271 0.00000 -0.00009 -0.00002 -0.00012 2.06259 D14 1.99728 0.00000 -0.00001 -0.00002 -0.00003 1.99725 D15 0.00107 0.00000 -0.00008 -0.00004 -0.00012 0.00096 D16 -2.22058 0.00000 -0.00008 -0.00003 -0.00011 -2.22069 D17 -2.03930 0.00000 0.00001 -0.00002 0.00000 -2.03931 D18 2.24768 0.00000 -0.00005 -0.00004 -0.00009 2.24759 D19 0.02602 0.00000 -0.00005 -0.00003 -0.00008 0.02594 D20 0.34810 0.00000 0.00014 -0.00004 0.00011 0.34820 D21 -2.85402 0.00000 0.00017 0.00001 0.00017 -2.85384 D22 2.08562 0.00000 0.00013 -0.00003 0.00010 2.08572 D23 -1.11649 0.00000 0.00015 0.00002 0.00017 -1.11633 D24 -1.92423 0.00000 0.00015 -0.00003 0.00012 -1.92411 D25 1.15684 0.00000 0.00017 0.00001 0.00019 1.15703 D26 0.00298 0.00000 0.00003 0.00001 0.00004 0.00302 D27 3.14131 0.00000 0.00003 -0.00001 0.00002 3.14133 D28 1.96612 0.00000 0.00010 0.00003 0.00013 1.96625 D29 -1.17874 0.00000 0.00010 0.00001 0.00011 -1.17863 D30 -2.09118 0.00000 0.00010 0.00003 0.00013 -2.09104 D31 1.04715 0.00000 0.00011 0.00001 0.00012 1.04726 D32 2.08934 0.00000 0.00022 -0.00007 0.00015 2.08949 D33 -1.08520 0.00000 0.00020 -0.00009 0.00011 -1.08509 D34 -2.44480 0.00000 0.00015 -0.00008 0.00007 -2.44472 D35 0.66385 0.00000 0.00014 -0.00010 0.00004 0.66389 D36 -0.16723 0.00000 0.00019 -0.00007 0.00012 -0.16711 D37 2.94142 0.00000 0.00018 -0.00009 0.00008 2.94150 D38 -3.13722 0.00000 -0.00007 -0.00005 -0.00012 -3.13734 D39 -0.02672 0.00000 -0.00008 -0.00007 -0.00015 -0.02687 D40 -3.12731 0.00000 0.00007 0.00004 0.00011 -3.12720 D41 -0.04096 0.00000 0.00008 0.00008 0.00017 -0.04080 D42 -3.00841 0.00000 -0.00128 -0.00072 -0.00200 -3.01041 D43 -0.92520 0.00000 -0.00136 -0.00075 -0.00210 -0.92730 D44 1.19997 -0.00001 -0.00128 -0.00074 -0.00202 1.19795 D45 -0.95762 0.00001 0.00231 0.00130 0.00361 -0.95401 D46 1.16759 0.00000 0.00232 0.00129 0.00361 1.17120 D47 -3.03913 0.00000 0.00223 0.00125 0.00349 -3.03564 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006177 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-2.098237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257188 -0.354533 -0.011435 2 6 0 1.773864 -0.437865 0.159220 3 6 0 1.748423 1.138796 0.068489 4 6 0 0.236545 0.984860 -0.092479 5 1 0 2.308125 -0.900054 -0.699799 6 1 0 2.268340 1.518596 -0.839640 7 1 0 -0.495736 1.746875 -0.216852 8 1 0 -0.448421 -1.152038 -0.032009 9 6 0 2.230684 1.938786 1.250781 10 6 0 2.245572 -1.087844 1.432058 11 8 0 3.147669 2.724003 1.270511 12 8 0 1.655021 -1.827680 2.177618 13 8 0 1.450105 1.698234 2.356080 14 8 0 3.572328 -0.762502 1.618555 15 6 0 1.804345 2.414174 3.570895 16 1 0 1.143058 1.955440 4.314354 17 1 0 2.861565 2.254865 3.805434 18 1 0 1.592960 3.478899 3.433945 19 6 0 4.222655 -1.314323 2.794640 20 1 0 3.654521 -1.051833 3.692592 21 1 0 4.299910 -2.400467 2.687329 22 1 0 5.203989 -0.827485 2.771556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528520 0.000000 3 C 2.111919 1.579474 0.000000 4 C 1.342002 2.109703 1.528196 0.000000 5 H 2.231094 1.112191 2.249543 2.865865 0.000000 6 H 2.870413 2.251659 1.113221 2.229644 2.423016 7 H 2.241653 3.172634 2.342527 1.064130 3.886015 8 H 1.065045 2.342042 3.175554 2.244809 2.847452 9 C 3.278291 2.654931 1.506776 2.586680 3.445254 10 C 2.564193 1.505024 2.657894 3.264430 2.141026 11 O 4.413122 3.622114 2.432206 3.654723 4.209601 12 O 2.985975 2.453495 3.641033 3.882756 3.092986 13 O 3.352913 3.081222 2.373823 2.824371 4.101914 14 O 3.716646 2.338701 3.056839 4.136226 2.644220 15 C 4.784613 4.446861 3.727809 4.233349 5.429248 16 H 4.983291 4.836420 4.365861 4.602605 5.886677 17 H 5.306621 4.661412 4.055792 4.867995 5.527833 18 H 5.324484 5.108580 4.102017 4.527224 6.064201 19 C 4.951786 3.702728 4.423971 5.432382 4.006015 20 H 5.074240 4.049511 4.643940 5.491579 4.596620 21 H 5.273782 4.077261 5.088693 5.974840 4.206078 22 H 5.695573 4.329186 4.807677 6.013550 4.521239 6 7 8 9 10 6 H 0.000000 7 H 2.842551 0.000000 8 H 3.894270 2.905185 0.000000 9 C 2.132566 3.102280 4.286764 0.000000 10 C 3.457551 4.274261 3.066791 3.032090 0.000000 11 O 2.584369 4.054803 5.445375 1.207400 3.920465 12 O 4.547259 4.810061 3.124645 3.921311 1.204976 13 O 3.303696 3.226243 4.175094 1.374357 3.041186 14 O 3.598127 5.120043 4.363774 3.038458 1.378735 15 C 4.524397 4.481371 5.547408 2.406385 4.127158 16 H 5.293463 4.822963 5.574952 3.250952 4.334138 17 H 4.740330 5.263868 6.106468 2.650315 4.145607 18 H 4.749995 4.548722 6.133975 2.746788 5.028777 19 C 5.005275 6.379909 5.462163 4.115115 2.411800 20 H 5.391635 6.351469 5.542276 4.115040 2.663916 21 H 5.650296 6.973733 5.612488 5.017419 2.742078 22 H 5.211800 6.931434 6.317835 4.336537 3.257955 11 12 13 14 15 11 O 0.000000 12 O 4.875310 0.000000 13 O 2.261058 3.536369 0.000000 14 O 3.529474 2.263454 3.332116 0.000000 15 C 2.681842 4.467308 1.453902 4.126581 0.000000 16 H 3.724800 4.374900 1.998817 4.533862 1.095659 17 H 2.593797 4.557708 2.098258 3.793696 1.094579 18 H 2.769013 5.453622 2.086377 5.020261 1.094111 19 C 4.448218 2.690167 4.117630 1.452793 4.511374 20 H 4.514455 2.625850 3.769428 2.095733 3.930797 21 H 5.440149 2.753785 5.003046 2.086764 5.494480 22 H 4.369742 3.734746 4.543514 1.998987 4.764963 16 17 18 19 20 16 H 0.000000 17 H 1.817119 0.000000 18 H 1.816166 1.801562 0.000000 19 C 4.741814 3.951376 5.504452 0.000000 20 H 3.967081 3.402317 4.984422 1.094529 0.000000 21 H 5.620219 4.999111 6.515517 1.094163 1.801636 22 H 5.159075 4.007085 5.658907 1.095701 1.816449 21 22 21 H 0.000000 22 H 1.816239 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.123013 -2.442315 -0.477870 2 6 0 -0.518471 -1.448363 0.490083 3 6 0 0.960438 -1.005274 0.823604 4 6 0 1.379541 -2.068248 -0.191198 5 1 0 -1.023845 -1.917718 1.362591 6 1 0 1.245208 -1.238935 1.874113 7 1 0 2.362189 -2.338747 -0.497144 8 1 0 -0.359556 -3.139867 -1.121972 9 6 0 1.372410 0.414788 0.533645 10 6 0 -1.455375 -0.450627 -0.135880 11 8 0 1.768190 1.232544 1.328911 12 8 0 -2.026447 -0.498008 -1.195880 13 8 0 1.283629 0.685646 -0.810829 14 8 0 -1.653184 0.578760 0.759744 15 6 0 1.659355 2.025976 -1.230561 16 1 0 1.373764 2.028816 -2.288341 17 1 0 1.103409 2.770066 -0.651461 18 1 0 2.737417 2.154819 -1.095432 19 6 0 -2.550437 1.643627 0.345493 20 1 0 -2.222732 2.055103 -0.614346 21 1 0 -3.568263 1.248900 0.271924 22 1 0 -2.447925 2.368632 1.160612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003649 0.9198755 0.6634224 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2758601082 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000038 -0.000106 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205819000837 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9948 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 0.000018588 -0.000004368 -0.000008800 2 6 -0.000001163 -0.000009612 0.000003706 3 6 0.000007329 0.000008651 0.000058050 4 6 -0.000014652 -0.000008772 -0.000002566 5 1 -0.000004855 0.000000781 0.000004874 6 1 0.000002224 -0.000001345 -0.000016030 7 1 0.000011178 0.000008238 0.000000560 8 1 0.000001028 0.000000614 0.000002252 9 6 -0.000034844 -0.000025404 -0.000028332 10 6 -0.000025524 0.000014541 -0.000028431 11 8 0.000011375 0.000009128 0.000000351 12 8 0.000009103 0.000004610 0.000000645 13 8 0.000033134 0.000014948 -0.000022006 14 8 -0.000026427 -0.000010602 -0.000012186 15 6 -0.000035163 -0.000014028 0.000037050 16 1 0.000006784 0.000011220 0.000008265 17 1 0.000005179 -0.000003740 -0.000007567 18 1 0.000002945 0.000001565 -0.000009079 19 6 0.000045106 0.000000881 0.000022597 20 1 -0.000005632 0.000002971 -0.000004972 21 1 -0.000003651 0.000006136 -0.000009828 22 1 -0.000002061 -0.000006413 0.000011446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058050 RMS 0.000016718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033630 RMS 0.000009265 Search for a local minimum. Step number 32 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -3.97D-08 DEPred=-2.10D-08 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.17D-03 DXMaxT set to 6.57D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00013 0.00038 0.00115 0.00137 0.00610 Eigenvalues --- 0.01069 0.01273 0.01296 0.01482 0.03289 Eigenvalues --- 0.03330 0.03619 0.03914 0.04624 0.06119 Eigenvalues --- 0.06517 0.07285 0.07704 0.10384 0.10629 Eigenvalues --- 0.10943 0.10991 0.11198 0.13413 0.15559 Eigenvalues --- 0.15651 0.15709 0.15984 0.16054 0.16383 Eigenvalues --- 0.18148 0.19144 0.21158 0.21368 0.24025 Eigenvalues --- 0.25060 0.25805 0.25872 0.26710 0.28556 Eigenvalues --- 0.29124 0.30018 0.31889 0.33071 0.36568 Eigenvalues --- 0.37028 0.37101 0.37209 0.37216 0.37230 Eigenvalues --- 0.37247 0.37849 0.39100 0.39773 0.42655 Eigenvalues --- 0.47106 0.58752 0.73518 0.86481 0.89229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.08049324D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.29782 -5.92224 1.30986 1.40780 -0.09325 Iteration 1 RMS(Cart)= 0.00394083 RMS(Int)= 0.00001798 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88848 -0.00001 0.00004 -0.00001 0.00002 2.88851 R2 2.53602 0.00000 0.00002 -0.00002 0.00000 2.53602 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98477 0.00000 0.00002 -0.00001 0.00001 2.98478 R5 2.10174 -0.00001 0.00000 0.00000 0.00000 2.10174 R6 2.84408 -0.00003 0.00004 -0.00001 0.00003 2.84411 R7 2.88787 0.00000 -0.00003 0.00001 -0.00001 2.88786 R8 2.10368 0.00001 -0.00005 0.00001 -0.00004 2.10364 R9 2.84739 -0.00002 0.00002 0.00004 0.00006 2.84745 R10 2.01091 0.00000 0.00002 0.00000 0.00001 2.01093 R11 2.28166 0.00001 -0.00001 0.00001 -0.00001 2.28165 R12 2.59716 0.00000 0.00005 -0.00002 0.00003 2.59719 R13 2.27708 -0.00001 0.00000 0.00001 0.00001 2.27709 R14 2.60543 0.00001 -0.00006 0.00003 -0.00003 2.60540 R15 2.74748 0.00002 0.00000 -0.00002 -0.00002 2.74746 R16 2.74538 0.00003 -0.00003 0.00001 -0.00002 2.74536 R17 2.07050 0.00000 0.00009 -0.00003 0.00006 2.07056 R18 2.06846 0.00000 -0.00005 -0.00001 -0.00006 2.06839 R19 2.06757 0.00000 -0.00002 0.00001 -0.00001 2.06756 R20 2.06836 0.00000 0.00004 0.00001 0.00005 2.06841 R21 2.06767 -0.00001 -0.00003 0.00000 -0.00003 2.06764 R22 2.07057 0.00000 0.00006 -0.00002 0.00004 2.07061 A1 1.64729 0.00000 -0.00002 0.00000 -0.00001 1.64727 A2 2.23790 0.00000 -0.00004 0.00002 -0.00003 2.23788 A3 2.39792 0.00000 0.00006 -0.00002 0.00004 2.39796 A4 1.49390 0.00000 -0.00001 0.00001 0.00000 1.49390 A5 1.99662 0.00000 0.00000 -0.00001 -0.00001 1.99661 A6 2.01414 0.00000 -0.00003 0.00002 -0.00001 2.01413 A7 1.95864 0.00000 -0.00002 0.00000 -0.00002 1.95862 A8 2.07685 -0.00001 0.00004 -0.00001 0.00003 2.07688 A9 1.89988 0.00000 0.00001 0.00000 0.00001 1.89989 A10 1.49215 0.00000 0.00001 -0.00001 0.00000 1.49215 A11 1.96049 -0.00001 0.00008 -0.00003 0.00005 1.96054 A12 2.07117 0.00001 -0.00009 0.00001 -0.00007 2.07110 A13 1.99379 0.00000 0.00010 -0.00001 0.00009 1.99388 A14 2.04067 0.00000 -0.00008 0.00001 -0.00006 2.04061 A15 1.88544 0.00000 -0.00001 0.00001 0.00000 1.88544 A16 1.64983 0.00000 0.00001 0.00000 0.00002 1.64985 A17 2.39255 0.00001 -0.00014 0.00002 -0.00013 2.39243 A18 2.24079 -0.00001 0.00013 -0.00002 0.00011 2.24090 A19 2.21578 0.00000 0.00003 -0.00001 0.00002 2.21579 A20 1.93513 0.00001 -0.00003 0.00003 -0.00001 1.93513 A21 2.13180 0.00000 -0.00001 -0.00001 -0.00002 2.13178 A22 2.25859 0.00001 -0.00007 0.00002 -0.00005 2.25854 A23 1.89030 -0.00001 0.00002 -0.00002 0.00000 1.89030 A24 2.13271 -0.00001 0.00007 -0.00001 0.00006 2.13277 A25 2.03466 0.00003 -0.00004 -0.00004 -0.00007 2.03459 A26 2.03827 0.00003 0.00006 0.00003 0.00009 2.03836 A27 1.78620 0.00003 -0.00010 -0.00001 -0.00011 1.78609 A28 1.92058 -0.00002 -0.00012 -0.00014 -0.00026 1.92032 A29 1.90450 -0.00001 0.00026 0.00012 0.00038 1.90488 A30 1.95694 0.00000 -0.00001 -0.00001 -0.00002 1.95692 A31 1.95602 0.00000 0.00001 0.00002 0.00003 1.95605 A32 1.93378 0.00000 -0.00003 0.00002 -0.00001 1.93377 A33 1.91845 -0.00001 0.00057 0.00006 0.00063 1.91908 A34 1.90632 -0.00002 -0.00056 -0.00008 -0.00064 1.90568 A35 1.78758 0.00002 0.00003 0.00003 0.00007 1.78765 A36 1.93390 0.00001 -0.00007 0.00002 -0.00004 1.93385 A37 1.95586 0.00000 0.00005 -0.00002 0.00004 1.95589 A38 1.95601 0.00000 -0.00002 -0.00002 -0.00005 1.95596 D1 0.00302 0.00000 0.00007 -0.00003 0.00005 0.00307 D2 -1.95926 0.00000 0.00010 -0.00003 0.00007 -1.95919 D3 2.09928 0.00000 0.00011 -0.00003 0.00007 2.09936 D4 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D5 1.19375 0.00000 0.00003 0.00000 0.00002 1.19377 D6 -1.03089 0.00000 0.00003 -0.00001 0.00003 -1.03086 D7 -0.00312 0.00000 -0.00008 0.00003 -0.00005 -0.00317 D8 -3.14093 0.00000 -0.00001 -0.00004 -0.00004 -3.14098 D9 3.12522 0.00000 0.00001 0.00000 0.00001 3.12523 D10 -0.01259 0.00000 0.00008 -0.00007 0.00001 -0.01258 D11 -0.00265 0.00000 -0.00007 0.00002 -0.00004 -0.00269 D12 -1.99894 0.00000 -0.00018 0.00004 -0.00014 -1.99909 D13 2.06259 0.00000 -0.00017 0.00004 -0.00013 2.06246 D14 1.99725 0.00000 -0.00007 0.00002 -0.00005 1.99720 D15 0.00096 0.00000 -0.00018 0.00003 -0.00015 0.00081 D16 -2.22069 0.00000 -0.00017 0.00003 -0.00014 -2.22083 D17 -2.03931 -0.00001 -0.00003 0.00000 -0.00004 -2.03934 D18 2.24759 0.00000 -0.00015 0.00001 -0.00014 2.24745 D19 0.02594 0.00000 -0.00014 0.00001 -0.00012 0.02582 D20 0.34820 0.00000 0.00000 -0.00013 -0.00013 0.34807 D21 -2.85384 0.00000 0.00025 -0.00016 0.00009 -2.85375 D22 2.08572 0.00000 -0.00001 -0.00011 -0.00013 2.08559 D23 -1.11633 0.00000 0.00024 -0.00014 0.00010 -1.11623 D24 -1.92411 0.00000 0.00001 -0.00013 -0.00013 -1.92424 D25 1.15703 0.00000 0.00026 -0.00016 0.00010 1.15713 D26 0.00302 0.00000 0.00007 -0.00003 0.00005 0.00307 D27 3.14133 0.00000 0.00001 0.00003 0.00004 3.14137 D28 1.96625 -0.00001 0.00018 -0.00006 0.00012 1.96637 D29 -1.17863 0.00000 0.00011 0.00000 0.00011 -1.17852 D30 -2.09104 -0.00001 0.00018 -0.00004 0.00014 -2.09090 D31 1.04726 -0.00001 0.00012 0.00002 0.00014 1.04740 D32 2.08949 0.00000 -0.00023 0.00005 -0.00018 2.08931 D33 -1.08509 0.00000 -0.00033 0.00004 -0.00029 -1.08537 D34 -2.44472 0.00000 -0.00032 0.00005 -0.00027 -2.44499 D35 0.66389 0.00000 -0.00042 0.00005 -0.00037 0.66351 D36 -0.16711 0.00000 -0.00026 0.00006 -0.00020 -0.16730 D37 2.94150 0.00000 -0.00036 0.00006 -0.00030 2.94120 D38 -3.13734 0.00000 -0.00021 -0.00003 -0.00025 -3.13758 D39 -0.02687 0.00000 -0.00031 -0.00003 -0.00035 -0.02722 D40 -3.12720 0.00000 0.00030 0.00012 0.00042 -3.12678 D41 -0.04080 0.00000 0.00052 0.00010 0.00062 -0.04018 D42 -3.01041 0.00000 -0.00301 -0.00198 -0.00500 -3.01541 D43 -0.92730 0.00001 -0.00314 -0.00206 -0.00521 -0.93251 D44 1.19795 -0.00001 -0.00309 -0.00205 -0.00514 1.19280 D45 -0.95401 0.00001 0.00937 0.00112 0.01050 -0.94352 D46 1.17120 0.00000 0.00929 0.00114 0.01043 1.18163 D47 -3.03564 0.00000 0.00903 0.00110 0.01013 -3.02551 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.018602 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-7.162369D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256735 -0.354531 -0.010774 2 6 0 1.773450 -0.438070 0.159548 3 6 0 1.748246 1.138576 0.068414 4 6 0 0.236319 0.984842 -0.092221 5 1 0 2.307430 -0.900546 -0.699491 6 1 0 2.268114 1.518112 -0.839828 7 1 0 -0.495948 1.746864 -0.216688 8 1 0 -0.448988 -1.151941 -0.030975 9 6 0 2.230785 1.938720 1.250526 10 6 0 2.245342 -1.087839 1.432442 11 8 0 3.148018 2.723646 1.270076 12 8 0 1.654742 -1.827307 2.178338 13 8 0 1.450040 1.698792 2.355865 14 8 0 3.572147 -0.762585 1.618626 15 6 0 1.804777 2.414730 3.570526 16 1 0 1.139435 1.960135 4.312960 17 1 0 2.860594 2.250347 3.807722 18 1 0 1.599112 3.480355 3.431914 19 6 0 4.222893 -1.314602 2.794376 20 1 0 3.649751 -1.061677 3.691924 21 1 0 4.309411 -2.399463 2.681475 22 1 0 5.200305 -0.819654 2.777087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528533 0.000000 3 C 2.111929 1.579479 0.000000 4 C 1.342003 2.109701 1.528188 0.000000 5 H 2.231101 1.112191 2.249530 2.865827 0.000000 6 H 2.870500 2.251687 1.113200 2.229682 2.423045 7 H 2.241605 3.172642 2.342585 1.064136 3.885976 8 H 1.065042 2.342038 3.175560 2.244825 2.847446 9 C 3.278224 2.654905 1.506805 2.586648 3.445269 10 C 2.564209 1.505038 2.657932 3.264472 2.141045 11 O 4.413080 3.622038 2.432242 3.654761 4.209579 12 O 2.985918 2.453484 3.641014 3.882724 3.093023 13 O 3.352775 3.081328 2.373857 2.824176 4.102058 14 O 3.716640 2.338703 3.056826 4.136212 2.644279 15 C 4.784449 4.446821 3.727808 4.233244 5.429251 16 H 4.983123 4.837787 4.365979 4.601351 5.888325 17 H 5.305317 4.660326 4.056572 4.868046 5.527123 18 H 5.325451 5.108114 4.101134 4.528169 6.063211 19 C 4.951870 3.702756 4.424119 5.432555 4.005940 20 H 5.071744 4.048095 4.646144 5.491767 4.594814 21 H 5.277702 4.079005 5.089733 5.978043 4.205427 22 H 5.694505 4.329024 4.805027 6.010847 4.523479 6 7 8 9 10 6 H 0.000000 7 H 2.842653 0.000000 8 H 3.894364 2.905127 0.000000 9 C 2.132577 3.102354 4.286679 0.000000 10 C 3.457559 4.274323 3.066775 3.032056 0.000000 11 O 2.584422 4.055004 5.445306 1.207397 3.920282 12 O 4.547239 4.810022 3.124558 3.921176 1.204982 13 O 3.303687 3.226021 4.174924 1.374374 3.041468 14 O 3.598066 5.120070 4.363749 3.038388 1.378719 15 C 4.524360 4.481336 5.547198 2.406340 4.127165 16 H 5.293441 4.820547 5.574753 3.251154 4.337114 17 H 4.742038 5.264575 6.104465 2.651984 4.142943 18 H 4.748236 4.550447 6.135510 2.744832 5.028310 19 C 5.005284 6.380168 5.462192 4.115346 2.411845 20 H 5.394535 6.352320 5.537850 4.120227 2.660509 21 H 5.649236 6.977310 5.617478 5.018778 2.746056 22 H 5.210083 6.927987 6.317447 4.330942 3.257576 11 12 13 14 15 11 O 0.000000 12 O 4.875037 0.000000 13 O 2.261060 3.536494 0.000000 14 O 3.529190 2.263482 3.332452 0.000000 15 C 2.681753 4.467166 1.453894 4.126602 0.000000 16 H 3.725117 4.377997 1.998748 4.537700 1.095693 17 H 2.597359 4.553705 2.098038 3.791597 1.094547 18 H 2.765007 5.453973 2.086641 5.018309 1.094106 19 C 4.448179 2.690310 4.118440 1.452784 4.511941 20 H 4.521698 2.618624 3.774118 2.096197 3.937521 21 H 5.439406 2.761843 5.007766 2.086283 5.499096 22 H 4.363249 3.734284 4.537012 1.999046 4.756090 16 17 18 19 20 16 H 0.000000 17 H 1.817107 0.000000 18 H 1.816209 1.801524 0.000000 19 C 4.747390 3.948619 5.502935 0.000000 20 H 3.977275 3.406711 4.990269 1.094557 0.000000 21 H 5.631748 4.998824 6.517756 1.094146 1.801619 22 H 5.155268 3.995167 5.646899 1.095722 1.816513 21 22 21 H 0.000000 22 H 1.816213 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.123448 -2.442240 -0.477798 2 6 0 -0.518319 -1.448380 0.490081 3 6 0 0.960486 -1.005092 0.823823 4 6 0 1.379879 -2.068033 -0.190880 5 1 0 -1.023731 -1.917820 1.362521 6 1 0 1.245137 -1.238569 1.874384 7 1 0 2.362572 -2.338520 -0.496717 8 1 0 -0.358955 -3.139841 -1.121968 9 6 0 1.372264 0.415032 0.533740 10 6 0 -1.455305 -0.450784 -0.136019 11 8 0 1.767612 1.233026 1.328972 12 8 0 -2.026109 -0.498260 -1.196165 13 8 0 1.284001 0.685586 -0.810846 14 8 0 -1.653304 0.578624 0.759516 15 6 0 1.659317 2.026027 -1.230563 16 1 0 1.379082 2.026708 -2.289814 17 1 0 1.098733 2.769638 -0.655392 18 1 0 2.736370 2.157557 -1.090121 19 6 0 -2.551047 1.643141 0.345461 20 1 0 -2.230461 2.047925 -0.619646 21 1 0 -3.570198 1.250012 0.282724 22 1 0 -2.440480 2.373063 1.155149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003799 0.9198235 0.6634223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2739056880 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000036 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205819114251 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 0.9948 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 0.000033179 -0.000006820 -0.000012490 2 6 -0.000001576 -0.000010212 0.000007266 3 6 0.000007622 0.000014769 0.000084186 4 6 -0.000027123 -0.000015396 -0.000006553 5 1 -0.000005350 -0.000000248 0.000006402 6 1 0.000002069 -0.000001205 -0.000022064 7 1 0.000019500 0.000013287 0.000001975 8 1 -0.000000818 0.000002043 0.000003474 9 6 -0.000043874 -0.000032758 -0.000032720 10 6 -0.000039582 0.000016525 -0.000037710 11 8 0.000011277 0.000007301 -0.000000611 12 8 0.000017761 0.000007601 -0.000000518 13 8 0.000042086 0.000018424 -0.000035392 14 8 -0.000032318 -0.000009529 -0.000011194 15 6 -0.000051746 -0.000024702 0.000052827 16 1 0.000016665 0.000018463 0.000001194 17 1 0.000011389 -0.000005569 -0.000007813 18 1 0.000000881 0.000005705 -0.000011807 19 6 0.000059024 0.000000636 0.000026266 20 1 -0.000007116 0.000008031 -0.000005491 21 1 -0.000002869 0.000006138 -0.000013063 22 1 -0.000009081 -0.000012483 0.000013835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084186 RMS 0.000023208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038168 RMS 0.000012063 Search for a local minimum. Step number 33 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.13D-07 DEPred=-7.16D-09 R= 1.58D+01 Trust test= 1.58D+01 RLast= 2.01D-02 DXMaxT set to 6.57D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00012 0.00017 0.00115 0.00135 0.00615 Eigenvalues --- 0.01077 0.01275 0.01297 0.01486 0.03296 Eigenvalues --- 0.03329 0.03617 0.03916 0.04576 0.06101 Eigenvalues --- 0.06496 0.07267 0.07724 0.10387 0.10678 Eigenvalues --- 0.10917 0.10976 0.11166 0.13435 0.15581 Eigenvalues --- 0.15653 0.15685 0.16006 0.16131 0.16391 Eigenvalues --- 0.18180 0.19066 0.21159 0.21170 0.24006 Eigenvalues --- 0.25062 0.25840 0.25903 0.26624 0.28603 Eigenvalues --- 0.29103 0.29606 0.31896 0.32925 0.36498 Eigenvalues --- 0.37006 0.37097 0.37208 0.37215 0.37230 Eigenvalues --- 0.37246 0.37589 0.39466 0.40065 0.43093 Eigenvalues --- 0.47315 0.58750 0.72767 0.83577 0.89384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.84636210D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.81669 -5.32704 -0.69802 5.38021 -2.17184 Iteration 1 RMS(Cart)= 0.00709206 RMS(Int)= 0.00005552 Iteration 2 RMS(Cart)= 0.00005703 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88851 -0.00002 -0.00002 -0.00001 -0.00003 2.88848 R2 2.53602 0.00000 0.00000 0.00001 0.00001 2.53603 R3 2.01264 0.00000 -0.00001 0.00000 -0.00001 2.01263 R4 2.98478 0.00000 0.00002 -0.00002 0.00000 2.98478 R5 2.10174 -0.00001 0.00000 0.00000 -0.00001 2.10173 R6 2.84411 -0.00004 -0.00007 0.00003 -0.00005 2.84407 R7 2.88786 0.00000 0.00000 -0.00001 -0.00001 2.88785 R8 2.10364 0.00002 0.00001 0.00003 0.00004 2.10368 R9 2.84745 -0.00004 -0.00002 -0.00006 -0.00008 2.84737 R10 2.01093 0.00000 0.00001 -0.00001 0.00000 2.01092 R11 2.28165 0.00001 0.00001 0.00001 0.00002 2.28167 R12 2.59719 -0.00001 -0.00005 0.00003 -0.00003 2.59716 R13 2.27709 -0.00001 0.00001 -0.00001 0.00000 2.27708 R14 2.60540 0.00001 -0.00002 -0.00002 -0.00003 2.60537 R15 2.74746 0.00002 -0.00001 0.00003 0.00002 2.74748 R16 2.74536 0.00003 0.00003 0.00002 0.00005 2.74541 R17 2.07056 -0.00002 0.00001 -0.00004 -0.00003 2.07053 R18 2.06839 0.00001 -0.00006 0.00001 -0.00005 2.06835 R19 2.06756 0.00001 0.00002 0.00002 0.00004 2.06760 R20 2.06841 0.00000 0.00010 0.00000 0.00011 2.06852 R21 2.06764 0.00000 -0.00005 -0.00001 -0.00006 2.06757 R22 2.07061 -0.00001 -0.00001 -0.00003 -0.00003 2.07058 A1 1.64727 0.00000 0.00000 0.00001 0.00000 1.64728 A2 2.23788 0.00000 -0.00002 0.00001 -0.00002 2.23786 A3 2.39796 0.00000 0.00003 -0.00001 0.00001 2.39797 A4 1.49390 0.00000 0.00001 0.00000 0.00000 1.49391 A5 1.99661 0.00000 -0.00005 0.00002 -0.00003 1.99658 A6 2.01413 0.00000 0.00008 -0.00002 0.00006 2.01419 A7 1.95862 0.00000 -0.00003 0.00003 0.00000 1.95862 A8 2.07688 -0.00001 -0.00004 -0.00002 -0.00006 2.07683 A9 1.89989 0.00000 0.00002 0.00000 0.00002 1.89991 A10 1.49215 0.00000 -0.00001 0.00001 0.00000 1.49215 A11 1.96054 -0.00001 -0.00004 -0.00004 -0.00008 1.96046 A12 2.07110 0.00001 0.00001 0.00006 0.00007 2.07117 A13 1.99388 -0.00001 0.00004 -0.00009 -0.00005 1.99383 A14 2.04061 0.00000 -0.00001 0.00005 0.00004 2.04065 A15 1.88544 0.00000 0.00001 0.00000 0.00001 1.88545 A16 1.64985 0.00000 0.00001 -0.00002 0.00000 1.64985 A17 2.39243 0.00003 -0.00001 0.00008 0.00007 2.39250 A18 2.24090 -0.00002 0.00000 -0.00007 -0.00007 2.24084 A19 2.21579 -0.00001 0.00001 -0.00001 0.00000 2.21580 A20 1.93513 0.00001 0.00000 0.00001 0.00001 1.93514 A21 2.13178 0.00000 -0.00002 0.00000 -0.00002 2.13176 A22 2.25854 0.00002 0.00009 -0.00001 0.00008 2.25862 A23 1.89030 -0.00001 -0.00010 0.00003 -0.00007 1.89023 A24 2.13277 -0.00001 0.00004 -0.00003 0.00001 2.13278 A25 2.03459 0.00004 0.00001 -0.00002 -0.00001 2.03458 A26 2.03836 0.00003 0.00026 -0.00003 0.00022 2.03859 A27 1.78609 0.00004 0.00006 -0.00005 0.00001 1.78610 A28 1.92032 -0.00002 -0.00062 -0.00005 -0.00067 1.91965 A29 1.90488 -0.00002 0.00049 0.00013 0.00062 1.90550 A30 1.95692 0.00000 -0.00004 0.00000 -0.00003 1.95689 A31 1.95605 0.00000 0.00008 0.00001 0.00009 1.95614 A32 1.93377 0.00000 0.00002 -0.00003 -0.00002 1.93375 A33 1.91908 -0.00002 0.00091 0.00001 0.00092 1.92001 A34 1.90568 -0.00002 -0.00120 -0.00004 -0.00125 1.90443 A35 1.78765 0.00003 0.00031 -0.00002 0.00028 1.78793 A36 1.93385 0.00001 0.00004 0.00004 0.00008 1.93393 A37 1.95589 0.00000 0.00003 0.00001 0.00004 1.95594 A38 1.95596 0.00000 -0.00008 0.00000 -0.00008 1.95588 D1 0.00307 0.00000 0.00000 -0.00003 -0.00002 0.00304 D2 -1.95919 0.00000 0.00004 -0.00006 -0.00002 -1.95921 D3 2.09936 0.00000 -0.00002 -0.00005 -0.00007 2.09929 D4 -3.12715 0.00000 0.00003 -0.00001 0.00002 -3.12713 D5 1.19377 0.00000 0.00006 -0.00004 0.00002 1.19379 D6 -1.03086 0.00000 0.00000 -0.00003 -0.00003 -1.03089 D7 -0.00317 0.00000 0.00000 0.00003 0.00002 -0.00315 D8 -3.14098 0.00000 -0.00003 0.00005 0.00002 -3.14095 D9 3.12523 0.00000 -0.00003 0.00000 -0.00003 3.12520 D10 -0.01258 0.00000 -0.00006 0.00003 -0.00003 -0.01261 D11 -0.00269 0.00000 0.00000 0.00002 0.00002 -0.00267 D12 -1.99909 0.00001 -0.00003 0.00011 0.00008 -1.99900 D13 2.06246 0.00000 -0.00002 0.00010 0.00008 2.06254 D14 1.99720 0.00000 -0.00005 0.00004 -0.00001 1.99719 D15 0.00081 0.00000 -0.00008 0.00014 0.00005 0.00086 D16 -2.22083 0.00000 -0.00007 0.00012 0.00005 -2.22078 D17 -2.03934 -0.00001 -0.00009 0.00006 -0.00004 -2.03938 D18 2.24745 0.00000 -0.00012 0.00015 0.00002 2.24748 D19 0.02582 0.00000 -0.00011 0.00013 0.00003 0.02584 D20 0.34807 0.00000 -0.00080 0.00047 -0.00032 0.34775 D21 -2.85375 0.00000 -0.00038 0.00046 0.00008 -2.85367 D22 2.08559 0.00000 -0.00076 0.00044 -0.00032 2.08528 D23 -1.11623 0.00000 -0.00034 0.00043 0.00009 -1.11614 D24 -1.92424 0.00000 -0.00082 0.00047 -0.00035 -1.92458 D25 1.15713 0.00000 -0.00040 0.00046 0.00005 1.15718 D26 0.00307 0.00000 0.00000 -0.00003 -0.00002 0.00305 D27 3.14137 0.00000 0.00002 -0.00005 -0.00002 3.14135 D28 1.96637 -0.00001 -0.00004 -0.00007 -0.00011 1.96625 D29 -1.17852 -0.00001 -0.00002 -0.00009 -0.00011 -1.17863 D30 -2.09090 -0.00001 0.00000 -0.00011 -0.00011 -2.09101 D31 1.04740 -0.00001 0.00003 -0.00013 -0.00011 1.04729 D32 2.08931 0.00000 -0.00089 0.00017 -0.00072 2.08858 D33 -1.08537 0.00000 -0.00107 0.00013 -0.00094 -1.08631 D34 -2.44499 0.00000 -0.00091 0.00026 -0.00066 -2.44565 D35 0.66351 0.00000 -0.00109 0.00022 -0.00087 0.66265 D36 -0.16730 0.00000 -0.00085 0.00017 -0.00068 -0.16798 D37 2.94120 0.00000 -0.00103 0.00014 -0.00089 2.94031 D38 -3.13758 0.00000 -0.00034 -0.00004 -0.00038 -3.13797 D39 -0.02722 0.00000 -0.00051 -0.00008 -0.00058 -0.02780 D40 -3.12678 0.00000 0.00081 0.00002 0.00083 -3.12595 D41 -0.04018 0.00000 0.00119 0.00001 0.00120 -0.03898 D42 -3.01541 0.00000 -0.00859 -0.00149 -0.01008 -3.02549 D43 -0.93251 0.00001 -0.00888 -0.00154 -0.01042 -0.94293 D44 1.19280 -0.00001 -0.00894 -0.00153 -0.01047 1.18234 D45 -0.94352 0.00001 0.01745 0.00051 0.01795 -0.92556 D46 1.18163 0.00000 0.01730 0.00053 0.01783 1.19947 D47 -3.02551 0.00000 0.01683 0.00050 0.01733 -3.00818 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.032395 0.001800 NO RMS Displacement 0.007093 0.001200 NO Predicted change in Energy=-2.207882D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256027 -0.354745 -0.009821 2 6 0 1.772759 -0.438504 0.160114 3 6 0 1.747810 1.138125 0.068594 4 6 0 0.235816 0.984620 -0.091566 5 1 0 2.306397 -0.901290 -0.698966 6 1 0 2.267457 1.517264 -0.839965 7 1 0 -0.496304 1.746790 -0.215991 8 1 0 -0.449826 -1.152046 -0.029611 9 6 0 2.230877 1.938542 1.250252 10 6 0 2.244953 -1.087954 1.433030 11 8 0 3.148683 2.722821 1.269408 12 8 0 1.654461 -1.826874 2.179551 13 8 0 1.449773 1.700000 2.355620 14 8 0 3.571823 -0.762720 1.618660 15 6 0 1.805290 2.416009 3.570024 16 1 0 1.131894 1.969995 4.310377 17 1 0 2.858224 2.241463 3.812601 18 1 0 1.611184 3.483352 3.427839 19 6 0 4.223527 -1.315156 2.793715 20 1 0 3.641958 -1.078819 3.690431 21 1 0 4.325979 -2.397531 2.671025 22 1 0 5.193949 -0.806436 2.786520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528519 0.000000 3 C 2.111925 1.579480 0.000000 4 C 1.342010 2.109697 1.528183 0.000000 5 H 2.231065 1.112187 2.249529 2.865815 0.000000 6 H 2.870436 2.251646 1.113219 2.229658 2.422973 7 H 2.241641 3.172634 2.342543 1.064135 3.885965 8 H 1.065039 2.342012 3.175552 2.244835 2.847399 9 C 3.278259 2.654923 1.506763 2.586641 3.445257 10 C 2.564223 1.505015 2.657869 3.264444 2.141034 11 O 4.413082 3.621833 2.432213 3.654913 4.209290 12 O 2.985988 2.453506 3.640889 3.882657 3.093151 13 O 3.352956 3.081844 2.373819 2.823859 4.102561 14 O 3.716571 2.338612 3.056622 4.136063 2.644219 15 C 4.784619 4.447110 3.727774 4.233127 5.429535 16 H 4.983539 4.841100 4.366243 4.599023 5.892134 17 H 5.303077 4.658446 4.058073 4.868182 5.525907 18 H 5.327752 5.107356 4.099181 4.530067 6.061264 19 C 4.952096 3.702787 4.424256 5.432831 4.005682 20 H 5.067611 4.045621 4.649768 5.492094 4.591519 21 H 5.284356 4.081837 5.091214 5.983334 4.204080 22 H 5.692681 4.328732 4.800449 6.006192 4.527203 6 7 8 9 10 6 H 0.000000 7 H 2.842604 0.000000 8 H 3.894292 2.905193 0.000000 9 C 2.132562 3.102282 4.286718 0.000000 10 C 3.457480 4.274287 3.066800 3.032043 0.000000 11 O 2.584450 4.055241 5.445302 1.207406 3.919886 12 O 4.547141 4.809935 3.124710 3.920995 1.204980 13 O 3.303598 3.225304 4.175160 1.374360 3.042395 14 O 3.597851 5.119887 4.363718 3.038203 1.378702 15 C 4.524305 4.480970 5.547426 2.406333 4.127687 16 H 5.293438 4.815480 5.575344 3.251633 4.343855 17 H 4.745507 5.265653 6.100958 2.655364 4.138052 18 H 4.744507 4.553531 6.139107 2.740865 5.027700 19 C 5.005241 6.380489 5.462417 4.115759 2.412019 20 H 5.399388 6.353693 5.530531 4.129176 2.654725 21 H 5.647139 6.983170 5.626098 5.020913 2.752869 22 H 5.207238 6.921922 6.316822 4.321437 3.256956 11 12 13 14 15 11 O 0.000000 12 O 4.874503 0.000000 13 O 2.261043 3.537193 0.000000 14 O 3.528458 2.263471 3.333346 0.000000 15 C 2.681729 4.467462 1.453904 4.127079 0.000000 16 H 3.725812 4.385169 1.998754 4.546023 1.095680 17 H 2.604592 4.546126 2.097548 3.787838 1.094522 18 H 2.757016 5.455143 2.087116 5.014615 1.094127 19 C 4.447927 2.690568 4.120291 1.452810 4.513548 20 H 4.533998 2.606241 3.782755 2.096920 3.949895 21 H 5.437697 2.775645 5.016154 2.085385 5.507471 22 H 4.352056 3.733321 4.526229 1.999275 4.741417 16 17 18 19 20 16 H 0.000000 17 H 1.817055 0.000000 18 H 1.816271 1.801510 0.000000 19 C 4.759272 3.943567 5.500193 0.000000 20 H 3.997502 3.413714 5.000640 1.094613 0.000000 21 H 5.653753 4.997776 6.521323 1.094114 1.801686 22 H 5.150825 3.974688 5.625813 1.095704 1.816570 21 22 21 H 0.000000 22 H 1.816121 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.122958 -2.442343 -0.477457 2 6 0 -0.518867 -1.448173 0.490043 3 6 0 0.959934 -1.005098 0.824090 4 6 0 1.379392 -2.068299 -0.190307 5 1 0 -1.024589 -1.917368 1.362430 6 1 0 1.244215 -1.238530 1.874781 7 1 0 2.362139 -2.338964 -0.495808 8 1 0 -0.359425 -3.139961 -1.121619 9 6 0 1.372110 0.414860 0.533973 10 6 0 -1.455444 -0.450462 -0.136429 11 8 0 1.766789 1.233066 1.329333 12 8 0 -2.025787 -0.497729 -1.196830 13 8 0 1.285406 0.684943 -0.810795 14 8 0 -1.653298 0.579110 0.758923 15 6 0 1.660813 2.025378 -1.230488 16 1 0 1.391748 2.022078 -2.292612 17 1 0 1.091242 2.768272 -0.663323 18 1 0 2.735806 2.161583 -1.078986 19 6 0 -2.551458 1.643469 0.345277 20 1 0 -2.242944 2.036534 -0.628631 21 1 0 -3.572783 1.253553 0.301176 22 1 0 -2.426920 2.381691 1.145332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003915 0.9196673 0.6633832 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2669314178 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000127 0.000109 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205819269779 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9948 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 0.000023784 0.000002329 -0.000005878 2 6 -0.000000606 -0.000004374 0.000001448 3 6 0.000004072 0.000010163 0.000051670 4 6 -0.000027969 -0.000023074 -0.000008063 5 1 -0.000001647 -0.000001571 0.000004300 6 1 0.000001382 -0.000000002 -0.000017045 7 1 0.000015037 0.000009531 0.000001857 8 1 -0.000003128 0.000002265 0.000001659 9 6 -0.000015636 -0.000012761 -0.000013503 10 6 -0.000028197 0.000012553 -0.000022615 11 8 0.000003230 0.000001538 0.000001220 12 8 0.000008310 0.000000400 0.000001217 13 8 0.000020125 0.000007845 -0.000019227 14 8 -0.000011589 -0.000001257 -0.000006931 15 6 -0.000031393 -0.000015925 0.000031902 16 1 0.000012881 0.000011485 -0.000005251 17 1 0.000008512 -0.000002676 -0.000004040 18 1 0.000000379 0.000004596 -0.000006655 19 6 0.000032648 -0.000001171 0.000015247 20 1 -0.000003572 0.000006459 -0.000001644 21 1 0.000000032 0.000002233 -0.000007030 22 1 -0.000006655 -0.000008586 0.000007363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051670 RMS 0.000014001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021749 RMS 0.000006798 Search for a local minimum. Step number 34 out of a maximum of 117 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.56D-07 DEPred=-2.21D-08 R= 7.04D+00 Trust test= 7.04D+00 RLast= 3.57D-02 DXMaxT set to 6.57D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00012 0.00016 0.00115 0.00134 0.00620 Eigenvalues --- 0.01091 0.01274 0.01297 0.01485 0.03294 Eigenvalues --- 0.03329 0.03618 0.03908 0.04585 0.06029 Eigenvalues --- 0.06414 0.07240 0.07683 0.10389 0.10670 Eigenvalues --- 0.10896 0.10967 0.11187 0.13433 0.15581 Eigenvalues --- 0.15644 0.15660 0.16011 0.16204 0.16397 Eigenvalues --- 0.18236 0.18799 0.19963 0.21199 0.24008 Eigenvalues --- 0.25069 0.25847 0.25978 0.26493 0.28240 Eigenvalues --- 0.28722 0.29289 0.31898 0.32777 0.36251 Eigenvalues --- 0.36782 0.37095 0.37203 0.37214 0.37230 Eigenvalues --- 0.37244 0.37343 0.39378 0.39852 0.42531 Eigenvalues --- 0.47464 0.52621 0.59398 0.80806 0.88844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-7.47683862D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.74538 -1.41670 -1.11994 4.69607 -2.90481 Iteration 1 RMS(Cart)= 0.00152389 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88848 -0.00001 -0.00004 0.00001 -0.00003 2.88845 R2 2.53603 -0.00001 0.00000 -0.00001 -0.00002 2.53601 R3 2.01263 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98478 0.00000 -0.00001 0.00001 0.00000 2.98478 R5 2.10173 0.00000 0.00000 -0.00001 -0.00001 2.10171 R6 2.84407 -0.00002 -0.00005 0.00000 -0.00005 2.84402 R7 2.88785 0.00000 0.00001 0.00002 0.00004 2.88788 R8 2.10368 0.00001 0.00007 0.00001 0.00008 2.10376 R9 2.84737 -0.00002 -0.00006 -0.00002 -0.00008 2.84729 R10 2.01092 0.00000 -0.00001 0.00000 -0.00001 2.01091 R11 2.28167 0.00000 0.00002 -0.00001 0.00001 2.28168 R12 2.59716 -0.00001 -0.00004 0.00001 -0.00003 2.59713 R13 2.27708 0.00000 -0.00001 0.00000 0.00000 2.27708 R14 2.60537 0.00001 0.00002 0.00001 0.00003 2.60540 R15 2.74748 0.00001 0.00003 0.00000 0.00002 2.74750 R16 2.74541 0.00002 0.00005 0.00001 0.00007 2.74548 R17 2.07053 -0.00002 -0.00009 0.00001 -0.00008 2.07045 R18 2.06835 0.00001 0.00002 -0.00001 0.00001 2.06836 R19 2.06760 0.00001 0.00004 0.00000 0.00004 2.06764 R20 2.06852 0.00000 0.00003 0.00000 0.00003 2.06854 R21 2.06757 0.00000 -0.00001 0.00000 -0.00001 2.06757 R22 2.07058 -0.00001 -0.00007 0.00001 -0.00006 2.07053 A1 1.64728 0.00000 0.00001 0.00000 0.00002 1.64730 A2 2.23786 0.00000 0.00002 0.00000 0.00002 2.23788 A3 2.39797 0.00000 -0.00004 -0.00001 -0.00004 2.39793 A4 1.49391 0.00000 0.00001 0.00000 0.00001 1.49391 A5 1.99658 0.00000 -0.00001 0.00004 0.00002 1.99660 A6 2.01419 0.00000 0.00005 -0.00004 0.00000 2.01419 A7 1.95862 0.00000 0.00002 0.00003 0.00005 1.95867 A8 2.07683 0.00000 -0.00006 -0.00002 -0.00008 2.07674 A9 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A10 1.49215 0.00000 -0.00001 -0.00001 -0.00001 1.49214 A11 1.96046 0.00000 -0.00011 0.00000 -0.00011 1.96035 A12 2.07117 0.00000 0.00012 -0.00002 0.00010 2.07126 A13 1.99383 0.00000 -0.00012 -0.00003 -0.00015 1.99368 A14 2.04065 0.00001 0.00009 0.00005 0.00014 2.04079 A15 1.88545 0.00000 0.00001 0.00000 0.00002 1.88546 A16 1.64985 0.00000 -0.00002 0.00000 -0.00001 1.64983 A17 2.39250 0.00002 0.00017 0.00002 0.00019 2.39269 A18 2.24084 -0.00002 -0.00015 -0.00003 -0.00018 2.24066 A19 2.21580 0.00000 -0.00002 0.00003 0.00000 2.21580 A20 1.93514 0.00000 0.00003 -0.00002 0.00001 1.93515 A21 2.13176 0.00000 -0.00001 -0.00001 -0.00002 2.13175 A22 2.25862 0.00001 0.00009 -0.00001 0.00009 2.25871 A23 1.89023 0.00000 -0.00004 -0.00001 -0.00005 1.89018 A24 2.13278 -0.00001 -0.00005 0.00002 -0.00003 2.13275 A25 2.03458 0.00001 0.00004 -0.00002 0.00002 2.03460 A26 2.03859 0.00001 0.00007 0.00001 0.00008 2.03867 A27 1.78610 0.00002 0.00008 0.00000 0.00008 1.78617 A28 1.91965 -0.00001 -0.00027 -0.00004 -0.00030 1.91935 A29 1.90550 -0.00001 0.00015 0.00003 0.00018 1.90568 A30 1.95689 0.00000 -0.00001 0.00002 0.00001 1.95690 A31 1.95614 0.00000 0.00004 0.00002 0.00005 1.95619 A32 1.93375 0.00000 0.00000 -0.00002 -0.00002 1.93373 A33 1.92001 -0.00001 0.00005 -0.00001 0.00004 1.92005 A34 1.90443 -0.00001 -0.00025 0.00001 -0.00024 1.90419 A35 1.78793 0.00002 0.00013 0.00001 0.00014 1.78807 A36 1.93393 0.00001 0.00010 0.00000 0.00009 1.93402 A37 1.95594 0.00000 -0.00002 0.00000 -0.00002 1.95592 A38 1.95588 0.00000 -0.00002 0.00000 -0.00002 1.95586 D1 0.00304 0.00000 -0.00007 0.00000 -0.00008 0.00297 D2 -1.95921 0.00000 -0.00010 -0.00004 -0.00014 -1.95936 D3 2.09929 0.00000 -0.00013 -0.00004 -0.00017 2.09912 D4 -3.12713 0.00000 0.00001 -0.00002 -0.00001 -3.12714 D5 1.19379 0.00000 -0.00002 -0.00006 -0.00008 1.19372 D6 -1.03089 0.00000 -0.00004 -0.00006 -0.00010 -1.03099 D7 -0.00315 0.00000 0.00007 0.00001 0.00008 -0.00307 D8 -3.14095 0.00000 0.00003 0.00003 0.00006 -3.14090 D9 3.12520 0.00000 -0.00002 0.00003 0.00001 3.12520 D10 -0.01261 0.00000 -0.00007 0.00005 -0.00002 -0.01263 D11 -0.00267 0.00000 0.00006 0.00000 0.00007 -0.00261 D12 -1.99900 0.00000 0.00021 0.00004 0.00025 -1.99876 D13 2.06254 0.00000 0.00019 0.00005 0.00024 2.06279 D14 1.99719 0.00000 0.00005 0.00005 0.00010 1.99729 D15 0.00086 0.00000 0.00020 0.00008 0.00028 0.00114 D16 -2.22078 0.00000 0.00018 0.00010 0.00028 -2.22050 D17 -2.03938 0.00000 0.00002 0.00006 0.00008 -2.03930 D18 2.24748 0.00000 0.00016 0.00010 0.00026 2.24774 D19 0.02584 0.00000 0.00014 0.00011 0.00025 0.02609 D20 0.34775 0.00000 -0.00003 -0.00019 -0.00022 0.34752 D21 -2.85367 0.00000 0.00000 -0.00021 -0.00021 -2.85389 D22 2.08528 0.00000 -0.00002 -0.00024 -0.00026 2.08502 D23 -1.11614 0.00000 0.00000 -0.00025 -0.00025 -1.11639 D24 -1.92458 0.00000 -0.00005 -0.00021 -0.00026 -1.92484 D25 1.15718 0.00000 -0.00002 -0.00023 -0.00025 1.15693 D26 0.00305 0.00000 -0.00007 0.00000 -0.00008 0.00297 D27 3.14135 0.00000 -0.00003 -0.00003 -0.00006 3.14129 D28 1.96625 0.00000 -0.00021 -0.00001 -0.00022 1.96603 D29 -1.17863 0.00000 -0.00017 -0.00003 -0.00020 -1.17883 D30 -2.09101 0.00000 -0.00022 0.00001 -0.00021 -2.09122 D31 1.04729 0.00000 -0.00018 -0.00001 -0.00019 1.04710 D32 2.08858 0.00000 -0.00019 0.00000 -0.00019 2.08839 D33 -1.08631 0.00000 -0.00024 0.00000 -0.00024 -1.08655 D34 -2.44565 0.00000 -0.00007 0.00001 -0.00005 -2.44570 D35 0.66265 0.00000 -0.00012 0.00001 -0.00011 0.66254 D36 -0.16798 0.00000 -0.00014 0.00001 -0.00013 -0.16812 D37 2.94031 0.00000 -0.00019 0.00001 -0.00018 2.94012 D38 -3.13797 0.00000 -0.00005 -0.00009 -0.00014 -3.13811 D39 -0.02780 0.00000 -0.00010 -0.00009 -0.00019 -0.02799 D40 -3.12595 0.00000 0.00021 -0.00007 0.00014 -3.12580 D41 -0.03898 0.00000 0.00024 -0.00008 0.00016 -0.03882 D42 -3.02549 0.00000 -0.00323 -0.00052 -0.00375 -3.02924 D43 -0.94293 0.00000 -0.00331 -0.00052 -0.00384 -0.94676 D44 1.18234 -0.00001 -0.00338 -0.00055 -0.00393 1.17840 D45 -0.92556 0.00000 0.00252 -0.00020 0.00232 -0.92324 D46 1.19947 0.00000 0.00252 -0.00021 0.00231 1.20178 D47 -3.00818 0.00000 0.00245 -0.00020 0.00225 -3.00593 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007674 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-2.224827D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255992 -0.355004 -0.009859 2 6 0 1.772710 -0.438551 0.160157 3 6 0 1.747545 1.138081 0.068757 4 6 0 0.235552 0.984361 -0.091405 5 1 0 2.306478 -0.901246 -0.698881 6 1 0 2.267019 1.517249 -0.839939 7 1 0 -0.496548 1.746557 -0.215712 8 1 0 -0.449762 -1.152392 -0.029766 9 6 0 2.230686 1.938572 1.250281 10 6 0 2.244919 -1.087909 1.433085 11 8 0 3.148485 2.722869 1.269306 12 8 0 1.654506 -1.826742 2.179750 13 8 0 1.449653 1.700166 2.355708 14 8 0 3.571825 -0.762675 1.618578 15 6 0 1.805365 2.416139 3.570091 16 1 0 1.129260 1.973086 4.309689 17 1 0 2.857304 2.238108 3.814479 18 1 0 1.615244 3.484058 3.426696 19 6 0 4.223780 -1.315122 2.793530 20 1 0 3.641151 -1.080879 3.690124 21 1 0 4.328275 -2.397147 2.669532 22 1 0 5.193271 -0.804673 2.787640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528502 0.000000 3 C 2.111922 1.579479 0.000000 4 C 1.342000 2.109695 1.528203 0.000000 5 H 2.231059 1.112179 2.249561 2.865881 0.000000 6 H 2.870295 2.251597 1.113261 2.229603 2.422926 7 H 2.241707 3.172618 2.342460 1.064127 3.886035 8 H 1.065041 2.342012 3.175552 2.244809 2.847393 9 C 3.278393 2.654963 1.506722 2.586735 3.445220 10 C 2.564189 1.504989 2.657781 3.264341 2.141007 11 O 4.413172 3.621816 2.432181 3.655014 4.209150 12 O 2.986008 2.453529 3.640758 3.882508 3.093240 13 O 3.353276 3.082032 2.373778 2.823964 4.102683 14 O 3.716551 2.338560 3.056601 4.136047 2.644035 15 C 4.784959 4.447243 3.727748 4.233302 5.429574 16 H 4.984084 4.842379 4.366350 4.598468 5.893505 17 H 5.302510 4.657780 4.058577 4.868407 5.525339 18 H 5.328778 5.107047 4.098398 4.530901 6.060452 19 C 4.952188 3.702807 4.424289 5.432903 4.005531 20 H 5.067157 4.045285 4.650143 5.492111 4.590968 21 H 5.285166 4.082153 5.091368 5.983957 4.203760 22 H 5.692532 4.328735 4.799962 6.005706 4.527552 6 7 8 9 10 6 H 0.000000 7 H 2.842454 0.000000 8 H 3.894132 2.905283 0.000000 9 C 2.132570 3.102226 4.286885 0.000000 10 C 3.457452 4.274151 3.066822 3.032030 0.000000 11 O 2.584456 4.055210 5.445422 1.207411 3.919858 12 O 4.547084 4.809754 3.124845 3.920904 1.204978 13 O 3.303589 3.225220 4.175566 1.374342 3.042539 14 O 3.597899 5.119816 4.363723 3.038261 1.378718 15 C 4.524321 4.481009 5.547881 2.406342 4.127754 16 H 5.293481 4.813919 5.576091 3.251815 4.346175 17 H 4.746754 5.266154 6.100032 2.656592 4.136235 18 H 4.743134 4.554746 6.140688 2.739357 5.027311 19 C 5.005331 6.380510 5.462553 4.115892 2.412122 20 H 5.399998 6.353779 5.529762 4.130295 2.654005 21 H 5.646916 6.983827 5.627190 5.021217 2.753776 22 H 5.207071 6.921194 6.316842 4.320390 3.256965 11 12 13 14 15 11 O 0.000000 12 O 4.874408 0.000000 13 O 2.261022 3.537232 0.000000 14 O 3.528488 2.263463 3.333551 0.000000 15 C 2.681728 4.467420 1.453917 4.127183 0.000000 16 H 3.726040 4.387621 1.998795 4.548911 1.095637 17 H 2.607237 4.543354 2.097350 3.786452 1.094530 18 H 2.754009 5.455366 2.087273 5.013206 1.094148 19 C 4.448021 2.690661 4.120611 1.452844 4.513766 20 H 4.535591 2.604669 3.783854 2.096990 3.951412 21 H 5.437564 2.777461 5.017263 2.085239 5.508521 22 H 4.350866 3.733231 4.524981 1.999389 4.739595 16 17 18 19 20 16 H 0.000000 17 H 1.817032 0.000000 18 H 1.816285 1.801521 0.000000 19 C 4.763098 3.941451 5.498862 0.000000 20 H 4.002520 3.412559 5.001234 1.094626 0.000000 21 H 5.658865 4.996023 6.520920 1.094109 1.801751 22 H 5.152549 3.971102 5.621732 1.095675 1.816547 21 22 21 H 0.000000 22 H 1.816079 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.122518 -2.442511 -0.477294 2 6 0 -0.519107 -1.448098 0.490062 3 6 0 0.959772 -1.005184 0.823978 4 6 0 1.379017 -2.068560 -0.190353 5 1 0 -1.024919 -1.917052 1.362517 6 1 0 1.244044 -1.238772 1.874681 7 1 0 2.361768 -2.339233 -0.495809 8 1 0 -0.359975 -3.140178 -1.121323 9 6 0 1.372172 0.414686 0.533968 10 6 0 -1.455452 -0.450286 -0.136533 11 8 0 1.766896 1.232808 1.329399 12 8 0 -2.025673 -0.497381 -1.197006 13 8 0 1.285706 0.684825 -0.810787 14 8 0 -1.653281 0.579280 0.758855 15 6 0 1.661180 2.025286 -1.230380 16 1 0 1.396015 2.020776 -2.293435 17 1 0 1.088526 2.767851 -0.665881 18 1 0 2.735440 2.163058 -1.074998 19 6 0 -2.551388 1.643772 0.345312 20 1 0 -2.244290 2.035332 -0.629664 21 1 0 -3.572982 1.254316 0.303556 22 1 0 -2.425089 2.383012 1.144109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003564 0.9196528 0.6633615 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2646794101 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000028 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205819294200 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 0.9948 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 0.000005667 -0.000002356 -0.000000089 2 6 -0.000001543 0.000001693 0.000000089 3 6 0.000001185 0.000001528 0.000005831 4 6 -0.000005946 -0.000001977 -0.000002336 5 1 0.000000419 -0.000000281 -0.000000420 6 1 -0.000000383 -0.000000184 -0.000002166 7 1 0.000002916 0.000002137 0.000000625 8 1 -0.000001568 0.000000409 0.000000117 9 6 -0.000001665 -0.000002033 -0.000003411 10 6 -0.000002622 -0.000001651 0.000000852 11 8 0.000001553 0.000000878 0.000000299 12 8 0.000003274 0.000001446 -0.000000500 13 8 0.000000073 -0.000001056 -0.000001332 14 8 0.000001351 0.000001198 0.000000705 15 6 -0.000002470 -0.000000146 0.000004985 16 1 0.000000806 0.000000515 -0.000000996 17 1 0.000000788 0.000000606 -0.000000703 18 1 0.000000884 0.000000239 -0.000000491 19 6 -0.000002144 -0.000002168 0.000000951 20 1 0.000000175 0.000000148 -0.000000831 21 1 0.000000143 0.000000822 -0.000000179 22 1 -0.000000894 0.000000232 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004763 RMS 0.000001088 Search for a local minimum. Step number 35 out of a maximum of 117 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.44D-08 DEPred=-2.22D-10 R= 1.10D+02 Trust test= 1.10D+02 RLast= 7.86D-03 DXMaxT set to 6.57D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 0 0 1 0 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00011 0.00021 0.00116 0.00133 0.00599 Eigenvalues --- 0.01039 0.01263 0.01296 0.01479 0.03319 Eigenvalues --- 0.03335 0.03618 0.03909 0.04564 0.05534 Eigenvalues --- 0.06439 0.07071 0.07535 0.10119 0.10455 Eigenvalues --- 0.10910 0.10959 0.11127 0.13256 0.13655 Eigenvalues --- 0.15620 0.15660 0.15767 0.16030 0.16389 Eigenvalues --- 0.17074 0.18271 0.19293 0.21217 0.24091 Eigenvalues --- 0.25043 0.25497 0.25932 0.26347 0.27587 Eigenvalues --- 0.28557 0.29202 0.31786 0.31968 0.35029 Eigenvalues --- 0.36589 0.37094 0.37113 0.37208 0.37218 Eigenvalues --- 0.37231 0.37247 0.37791 0.39651 0.41753 Eigenvalues --- 0.46001 0.47757 0.58953 0.80730 0.88763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.73379318D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92332 0.25282 -0.49352 0.51902 -0.20163 Iteration 1 RMS(Cart)= 0.00028226 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88845 0.00000 0.00000 0.00000 -0.00001 2.88844 R2 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98478 0.00000 0.00000 0.00000 0.00000 2.98478 R5 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 R6 2.84402 0.00000 0.00000 0.00000 0.00000 2.84401 R7 2.88788 0.00000 0.00000 0.00001 0.00001 2.88789 R8 2.10376 0.00000 0.00000 0.00001 0.00001 2.10377 R9 2.84729 0.00000 -0.00002 0.00001 -0.00001 2.84728 R10 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 R11 2.28168 0.00000 0.00000 0.00000 0.00000 2.28168 R12 2.59713 0.00000 -0.00001 0.00001 0.00000 2.59713 R13 2.27708 0.00000 0.00000 0.00000 0.00000 2.27708 R14 2.60540 0.00000 0.00000 0.00000 0.00000 2.60540 R15 2.74750 0.00000 0.00000 0.00000 0.00001 2.74751 R16 2.74548 0.00000 0.00000 0.00000 0.00000 2.74548 R17 2.07045 0.00000 -0.00001 0.00000 -0.00001 2.07044 R18 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R19 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R20 2.06854 0.00000 0.00000 0.00000 0.00000 2.06855 R21 2.06757 0.00000 0.00000 0.00000 -0.00001 2.06756 R22 2.07053 0.00000 -0.00001 0.00000 -0.00001 2.07052 A1 1.64730 0.00000 0.00000 0.00000 0.00000 1.64730 A2 2.23788 0.00000 0.00000 0.00001 0.00001 2.23789 A3 2.39793 0.00000 0.00000 -0.00001 -0.00001 2.39792 A4 1.49391 0.00000 0.00000 0.00000 0.00000 1.49392 A5 1.99660 0.00000 0.00000 0.00000 0.00000 1.99660 A6 2.01419 0.00000 0.00001 -0.00001 0.00000 2.01419 A7 1.95867 0.00000 0.00000 0.00000 0.00000 1.95868 A8 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A9 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A10 1.49214 0.00000 0.00000 0.00000 0.00000 1.49213 A11 1.96035 0.00000 -0.00001 -0.00001 -0.00002 1.96034 A12 2.07126 0.00000 0.00001 0.00000 0.00001 2.07128 A13 1.99368 0.00000 -0.00001 -0.00001 -0.00002 1.99365 A14 2.04079 0.00000 0.00001 0.00001 0.00002 2.04081 A15 1.88546 0.00000 0.00000 0.00001 0.00001 1.88547 A16 1.64983 0.00000 0.00000 0.00000 0.00000 1.64983 A17 2.39269 0.00000 0.00002 0.00002 0.00003 2.39272 A18 2.24066 0.00000 -0.00001 -0.00002 -0.00003 2.24063 A19 2.21580 0.00000 0.00000 0.00000 0.00000 2.21580 A20 1.93515 0.00000 0.00000 0.00000 0.00000 1.93515 A21 2.13175 0.00000 0.00000 -0.00001 -0.00001 2.13174 A22 2.25871 0.00000 0.00001 0.00000 0.00001 2.25871 A23 1.89018 0.00000 0.00000 0.00001 0.00001 1.89019 A24 2.13275 0.00000 -0.00001 0.00000 -0.00001 2.13273 A25 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A26 2.03867 0.00000 0.00000 -0.00001 -0.00001 2.03866 A27 1.78617 0.00000 0.00000 0.00000 0.00001 1.78618 A28 1.91935 0.00000 -0.00002 0.00001 -0.00001 1.91934 A29 1.90568 0.00000 0.00002 -0.00002 -0.00001 1.90568 A30 1.95690 0.00000 0.00000 0.00001 0.00001 1.95690 A31 1.95619 0.00000 0.00000 0.00001 0.00001 1.95620 A32 1.93373 0.00000 0.00000 -0.00001 -0.00001 1.93372 A33 1.92005 0.00000 0.00001 0.00002 0.00003 1.92008 A34 1.90419 0.00000 -0.00003 -0.00001 -0.00005 1.90415 A35 1.78807 0.00000 0.00001 -0.00001 0.00000 1.78807 A36 1.93402 0.00000 0.00001 0.00000 0.00001 1.93404 A37 1.95592 0.00000 0.00000 0.00000 0.00000 1.95592 A38 1.95586 0.00000 0.00000 0.00000 0.00000 1.95585 D1 0.00297 0.00000 0.00000 -0.00001 -0.00001 0.00296 D2 -1.95936 0.00000 -0.00001 -0.00001 -0.00001 -1.95937 D3 2.09912 0.00000 -0.00001 0.00000 -0.00001 2.09911 D4 -3.12714 0.00000 0.00000 -0.00001 0.00000 -3.12714 D5 1.19372 0.00000 0.00000 -0.00001 0.00000 1.19371 D6 -1.03099 0.00000 0.00000 0.00000 0.00000 -1.03099 D7 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D8 -3.14090 0.00000 0.00001 0.00001 0.00002 -3.14088 D9 3.12520 0.00000 -0.00001 0.00001 0.00000 3.12520 D10 -0.01263 0.00000 0.00000 0.00001 0.00001 -0.01262 D11 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00260 D12 -1.99876 0.00000 0.00001 0.00002 0.00004 -1.99872 D13 2.06279 0.00000 0.00001 0.00002 0.00003 2.06282 D14 1.99729 0.00000 0.00000 0.00001 0.00001 1.99730 D15 0.00114 0.00000 0.00001 0.00003 0.00004 0.00118 D16 -2.22050 0.00000 0.00001 0.00003 0.00004 -2.22047 D17 -2.03930 0.00000 0.00000 0.00001 0.00001 -2.03929 D18 2.24774 0.00000 0.00001 0.00003 0.00004 2.24777 D19 0.02609 0.00000 0.00001 0.00002 0.00003 0.02613 D20 0.34752 0.00000 0.00002 0.00006 0.00008 0.34761 D21 -2.85389 0.00000 0.00004 0.00006 0.00010 -2.85379 D22 2.08502 0.00000 0.00002 0.00006 0.00009 2.08511 D23 -1.11639 0.00000 0.00004 0.00006 0.00010 -1.11629 D24 -1.92484 0.00000 0.00002 0.00006 0.00009 -1.92475 D25 1.15693 0.00000 0.00004 0.00006 0.00010 1.15703 D26 0.00297 0.00000 0.00000 -0.00001 -0.00001 0.00296 D27 3.14129 0.00000 -0.00001 -0.00001 -0.00002 3.14128 D28 1.96603 0.00000 -0.00001 -0.00002 -0.00003 1.96600 D29 -1.17883 0.00000 -0.00002 -0.00002 -0.00004 -1.17887 D30 -2.09122 0.00000 -0.00002 -0.00001 -0.00003 -2.09125 D31 1.04710 0.00000 -0.00002 -0.00001 -0.00004 1.04707 D32 2.08839 0.00000 -0.00003 -0.00005 -0.00008 2.08832 D33 -1.08655 0.00000 -0.00003 -0.00004 -0.00008 -1.08663 D34 -2.44570 0.00000 -0.00001 -0.00004 -0.00006 -2.44576 D35 0.66254 0.00000 -0.00002 -0.00004 -0.00006 0.66248 D36 -0.16812 0.00000 -0.00002 -0.00004 -0.00007 -0.16818 D37 2.94012 0.00000 -0.00003 -0.00004 -0.00007 2.94006 D38 -3.13811 0.00000 0.00000 0.00001 0.00001 -3.13810 D39 -0.02799 0.00000 -0.00001 0.00002 0.00001 -0.02798 D40 -3.12580 0.00000 0.00002 0.00004 0.00007 -3.12574 D41 -0.03882 0.00000 0.00004 0.00004 0.00008 -0.03874 D42 -3.02924 0.00000 -0.00030 0.00031 0.00000 -3.02924 D43 -0.94676 0.00000 -0.00031 0.00033 0.00001 -0.94675 D44 1.17840 0.00000 -0.00032 0.00031 -0.00001 1.17839 D45 -0.92324 0.00000 0.00038 0.00032 0.00070 -0.92254 D46 1.20178 0.00000 0.00038 0.00033 0.00071 1.20248 D47 -3.00593 0.00000 0.00037 0.00031 0.00068 -3.00525 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-6.399596D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,8) 1.065 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5795 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1122 -DE/DX = 0.0 ! ! R6 R(2,10) 1.505 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5282 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1133 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0641 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2074 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3743 -DE/DX = 0.0 ! ! R13 R(10,12) 1.205 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3787 -DE/DX = 0.0 ! ! R15 R(13,15) 1.4539 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4528 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0956 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0941 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0946 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,4) 94.3831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 128.2213 -DE/DX = 0.0 ! ! A3 A(4,1,8) 137.3912 -DE/DX = 0.0 ! ! A4 A(1,2,3) 85.5949 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.397 -DE/DX = 0.0 ! ! A6 A(1,2,10) 115.4046 -DE/DX = 0.0 ! ! A7 A(3,2,5) 112.2238 -DE/DX = 0.0 ! ! A8 A(3,2,10) 118.9886 -DE/DX = 0.0 ! ! A9 A(5,2,10) 108.857 -DE/DX = 0.0 ! ! A10 A(2,3,4) 85.4931 -DE/DX = 0.0 ! ! A11 A(2,3,6) 112.3199 -DE/DX = 0.0 ! ! A12 A(2,3,9) 118.6747 -DE/DX = 0.0 ! ! A13 A(4,3,6) 114.2292 -DE/DX = 0.0 ! ! A14 A(4,3,9) 116.9286 -DE/DX = 0.0 ! ! A15 A(6,3,9) 108.029 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.5284 -DE/DX = 0.0 ! ! A17 A(1,4,7) 137.0909 -DE/DX = 0.0 ! ! A18 A(3,4,7) 128.3804 -DE/DX = 0.0 ! ! A19 A(3,9,11) 126.9561 -DE/DX = 0.0 ! ! A20 A(3,9,13) 110.8758 -DE/DX = 0.0 ! ! A21 A(11,9,13) 122.14 -DE/DX = 0.0 ! ! A22 A(2,10,12) 129.4143 -DE/DX = 0.0 ! ! A23 A(2,10,14) 108.2995 -DE/DX = 0.0 ! ! A24 A(12,10,14) 122.1973 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.5741 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.807 -DE/DX = 0.0 ! ! A27 A(13,15,16) 102.3402 -DE/DX = 0.0 ! ! A28 A(13,15,17) 109.9704 -DE/DX = 0.0 ! ! A29 A(13,15,18) 109.1876 -DE/DX = 0.0 ! ! A30 A(16,15,17) 112.1219 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0816 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.7946 -DE/DX = 0.0 ! ! A33 A(14,19,20) 110.0107 -DE/DX = 0.0 ! ! A34 A(14,19,21) 109.1023 -DE/DX = 0.0 ! ! A35 A(14,19,22) 102.4487 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.8114 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.0659 -DE/DX = 0.0 ! ! A38 A(21,19,22) 112.0623 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.1701 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -112.2628 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 120.2707 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -179.1721 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 68.395 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) -59.0716 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.1758 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) -179.9601 -DE/DX = 0.0 ! ! D9 D(8,1,4,3) 179.0608 -DE/DX = 0.0 ! ! D10 D(8,1,4,7) -0.7234 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.1494 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -114.5203 -DE/DX = 0.0 ! ! D13 D(1,2,3,9) 118.189 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 114.4361 -DE/DX = 0.0 ! ! D15 D(5,2,3,6) 0.0652 -DE/DX = 0.0 ! ! D16 D(5,2,3,9) -127.2255 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) -116.8434 -DE/DX = 0.0 ! ! D18 D(10,2,3,6) 128.7858 -DE/DX = 0.0 ! ! D19 D(10,2,3,9) 1.495 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) 19.9117 -DE/DX = 0.0 ! ! D21 D(1,2,10,14) -163.5158 -DE/DX = 0.0 ! ! D22 D(3,2,10,12) 119.4628 -DE/DX = 0.0 ! ! D23 D(3,2,10,14) -63.9646 -DE/DX = 0.0 ! ! D24 D(5,2,10,12) -110.2852 -DE/DX = 0.0 ! ! D25 D(5,2,10,14) 66.2873 -DE/DX = 0.0 ! ! D26 D(2,3,4,1) 0.1702 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 179.9828 -DE/DX = 0.0 ! ! D28 D(6,3,4,1) 112.6454 -DE/DX = 0.0 ! ! D29 D(6,3,4,7) -67.542 -DE/DX = 0.0 ! ! D30 D(9,3,4,1) -119.818 -DE/DX = 0.0 ! ! D31 D(9,3,4,7) 59.9946 -DE/DX = 0.0 ! ! D32 D(2,3,9,11) 119.6562 -DE/DX = 0.0 ! ! D33 D(2,3,9,13) -62.2549 -DE/DX = 0.0 ! ! D34 D(4,3,9,11) -140.1283 -DE/DX = 0.0 ! ! D35 D(4,3,9,13) 37.9606 -DE/DX = 0.0 ! ! D36 D(6,3,9,11) -9.6323 -DE/DX = 0.0 ! ! D37 D(6,3,9,13) 168.4566 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) -179.8005 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) -1.604 -DE/DX = 0.0 ! ! D40 D(2,10,14,19) -179.0954 -DE/DX = 0.0 ! ! D41 D(12,10,14,19) -2.2242 -DE/DX = 0.0 ! ! D42 D(9,13,15,16) -173.5628 -DE/DX = 0.0 ! ! D43 D(9,13,15,17) -54.2455 -DE/DX = 0.0 ! ! D44 D(9,13,15,18) 67.5175 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -52.8977 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) 68.8568 -DE/DX = 0.0 ! ! D47 D(10,14,19,22) -172.2272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255992 -0.355004 -0.009859 2 6 0 1.772710 -0.438551 0.160157 3 6 0 1.747545 1.138081 0.068757 4 6 0 0.235552 0.984361 -0.091405 5 1 0 2.306478 -0.901246 -0.698881 6 1 0 2.267019 1.517249 -0.839939 7 1 0 -0.496548 1.746557 -0.215712 8 1 0 -0.449762 -1.152392 -0.029766 9 6 0 2.230686 1.938572 1.250281 10 6 0 2.244919 -1.087909 1.433085 11 8 0 3.148485 2.722869 1.269306 12 8 0 1.654506 -1.826742 2.179750 13 8 0 1.449653 1.700166 2.355708 14 8 0 3.571825 -0.762675 1.618578 15 6 0 1.805365 2.416139 3.570091 16 1 0 1.129260 1.973086 4.309689 17 1 0 2.857304 2.238108 3.814479 18 1 0 1.615244 3.484058 3.426696 19 6 0 4.223780 -1.315122 2.793530 20 1 0 3.641151 -1.080879 3.690124 21 1 0 4.328275 -2.397147 2.669532 22 1 0 5.193271 -0.804673 2.787640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528502 0.000000 3 C 2.111922 1.579479 0.000000 4 C 1.342000 2.109695 1.528203 0.000000 5 H 2.231059 1.112179 2.249561 2.865881 0.000000 6 H 2.870295 2.251597 1.113261 2.229603 2.422926 7 H 2.241707 3.172618 2.342460 1.064127 3.886035 8 H 1.065041 2.342012 3.175552 2.244809 2.847393 9 C 3.278393 2.654963 1.506722 2.586735 3.445220 10 C 2.564189 1.504989 2.657781 3.264341 2.141007 11 O 4.413172 3.621816 2.432181 3.655014 4.209150 12 O 2.986008 2.453529 3.640758 3.882508 3.093240 13 O 3.353276 3.082032 2.373778 2.823964 4.102683 14 O 3.716551 2.338560 3.056601 4.136047 2.644035 15 C 4.784959 4.447243 3.727748 4.233302 5.429574 16 H 4.984084 4.842379 4.366350 4.598468 5.893505 17 H 5.302510 4.657780 4.058577 4.868407 5.525339 18 H 5.328778 5.107047 4.098398 4.530901 6.060452 19 C 4.952188 3.702807 4.424289 5.432903 4.005531 20 H 5.067157 4.045285 4.650143 5.492111 4.590968 21 H 5.285166 4.082153 5.091368 5.983957 4.203760 22 H 5.692532 4.328735 4.799962 6.005706 4.527552 6 7 8 9 10 6 H 0.000000 7 H 2.842454 0.000000 8 H 3.894132 2.905283 0.000000 9 C 2.132570 3.102226 4.286885 0.000000 10 C 3.457452 4.274151 3.066822 3.032030 0.000000 11 O 2.584456 4.055210 5.445422 1.207411 3.919858 12 O 4.547084 4.809754 3.124845 3.920904 1.204978 13 O 3.303589 3.225220 4.175566 1.374342 3.042539 14 O 3.597899 5.119816 4.363723 3.038261 1.378718 15 C 4.524321 4.481009 5.547881 2.406342 4.127754 16 H 5.293481 4.813919 5.576091 3.251815 4.346175 17 H 4.746754 5.266154 6.100032 2.656592 4.136235 18 H 4.743134 4.554746 6.140688 2.739357 5.027311 19 C 5.005331 6.380510 5.462553 4.115892 2.412122 20 H 5.399998 6.353779 5.529762 4.130295 2.654005 21 H 5.646916 6.983827 5.627190 5.021217 2.753776 22 H 5.207071 6.921194 6.316842 4.320390 3.256965 11 12 13 14 15 11 O 0.000000 12 O 4.874408 0.000000 13 O 2.261022 3.537232 0.000000 14 O 3.528488 2.263463 3.333551 0.000000 15 C 2.681728 4.467420 1.453917 4.127183 0.000000 16 H 3.726040 4.387621 1.998795 4.548911 1.095637 17 H 2.607237 4.543354 2.097350 3.786452 1.094530 18 H 2.754009 5.455366 2.087273 5.013206 1.094148 19 C 4.448021 2.690661 4.120611 1.452844 4.513766 20 H 4.535591 2.604669 3.783854 2.096990 3.951412 21 H 5.437564 2.777461 5.017263 2.085239 5.508521 22 H 4.350866 3.733231 4.524981 1.999389 4.739595 16 17 18 19 20 16 H 0.000000 17 H 1.817032 0.000000 18 H 1.816285 1.801521 0.000000 19 C 4.763098 3.941451 5.498862 0.000000 20 H 4.002520 3.412559 5.001234 1.094626 0.000000 21 H 5.658865 4.996023 6.520920 1.094109 1.801751 22 H 5.152549 3.971102 5.621732 1.095675 1.816547 21 22 21 H 0.000000 22 H 1.816079 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.122518 -2.442511 -0.477294 2 6 0 -0.519107 -1.448098 0.490062 3 6 0 0.959772 -1.005184 0.823978 4 6 0 1.379017 -2.068560 -0.190353 5 1 0 -1.024919 -1.917052 1.362517 6 1 0 1.244044 -1.238772 1.874681 7 1 0 2.361768 -2.339233 -0.495809 8 1 0 -0.359975 -3.140178 -1.121323 9 6 0 1.372172 0.414686 0.533968 10 6 0 -1.455452 -0.450286 -0.136533 11 8 0 1.766896 1.232808 1.329399 12 8 0 -2.025673 -0.497381 -1.197006 13 8 0 1.285706 0.684825 -0.810787 14 8 0 -1.653281 0.579280 0.758855 15 6 0 1.661180 2.025286 -1.230380 16 1 0 1.396015 2.020776 -2.293435 17 1 0 1.088526 2.767851 -0.665881 18 1 0 2.735440 2.163058 -1.074998 19 6 0 -2.551388 1.643772 0.345312 20 1 0 -2.244290 2.035332 -0.629664 21 1 0 -3.572982 1.254316 0.303556 22 1 0 -2.425089 2.383012 1.144109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003564 0.9196528 0.6633615 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18843 -1.18565 -1.15206 -1.12502 -1.12328 Alpha occ. eigenvalues -- -0.97936 -0.97018 -0.88997 -0.88665 -0.78058 Alpha occ. eigenvalues -- -0.77200 -0.69828 -0.66861 -0.65608 -0.62982 Alpha occ. eigenvalues -- -0.61825 -0.60723 -0.60099 -0.58572 -0.54781 Alpha occ. eigenvalues -- -0.54478 -0.52883 -0.51796 -0.51256 -0.49783 Alpha occ. eigenvalues -- -0.48042 -0.47135 -0.45759 -0.42203 -0.42014 Alpha occ. eigenvalues -- -0.41714 -0.40628 -0.38862 Alpha virt. eigenvalues -- 0.00940 0.01063 0.02271 0.03835 0.04341 Alpha virt. eigenvalues -- 0.08226 0.09322 0.10248 0.11060 0.12106 Alpha virt. eigenvalues -- 0.12573 0.13207 0.16279 0.16847 0.17860 Alpha virt. eigenvalues -- 0.18270 0.18799 0.18877 0.18915 0.19141 Alpha virt. eigenvalues -- 0.19188 0.20461 0.20573 0.20755 0.21029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18843 -1.18565 -1.15206 -1.12502 -1.12328 1 1 C 1S 0.10115 0.01856 0.37759 -0.06781 -0.10133 2 1PX -0.00227 0.01002 0.08485 -0.00567 -0.01992 3 1PY 0.04582 0.01085 0.12269 -0.01581 -0.02900 4 1PZ 0.02646 0.00954 0.11261 -0.01115 -0.03253 5 2 C 1S 0.17064 0.02591 0.38795 -0.01209 -0.11768 6 1PX -0.02689 0.03080 0.15142 -0.03162 -0.03104 7 1PY 0.04130 0.00546 -0.03321 0.04957 0.00601 8 1PZ -0.06014 0.00876 -0.03785 0.03284 0.00071 9 3 C 1S 0.10026 0.12527 0.39617 -0.02832 -0.11057 10 1PX -0.02449 0.02709 -0.07298 -0.00635 0.02050 11 1PY -0.00353 0.08142 -0.09738 0.01999 0.03494 12 1PZ -0.02989 -0.00210 -0.11113 0.00670 -0.01824 13 4 C 1S 0.08018 0.03507 0.38723 -0.05274 -0.09430 14 1PX -0.04327 -0.00854 -0.16855 0.02453 0.04585 15 1PY 0.01707 0.02049 0.05415 0.00012 -0.00230 16 1PZ 0.01085 0.01265 0.05568 -0.00282 -0.01772 17 5 H 1S 0.05509 0.00813 0.13042 0.00542 -0.04629 18 6 H 1S 0.03074 0.05432 0.12450 -0.01206 -0.05792 19 7 H 1S 0.01796 0.01073 0.09907 -0.01397 -0.02247 20 8 H 1S 0.02944 0.00171 0.09335 -0.02260 -0.02599 21 9 C 1S 0.09394 0.49646 0.07062 0.00035 0.04342 22 1PX -0.00386 0.09426 -0.07411 -0.01622 -0.04039 23 1PY 0.00305 0.21375 -0.15946 -0.00227 0.01141 24 1PZ -0.00095 0.12734 -0.12260 -0.05896 -0.33442 25 10 C 1S 0.49671 -0.06312 0.00739 0.08301 -0.03736 26 1PX -0.13776 0.04014 0.13244 0.01464 -0.02833 27 1PY 0.02683 -0.00532 -0.06668 0.21223 -0.01588 28 1PZ -0.21151 0.05057 0.12108 0.28231 -0.07494 29 11 O 1S 0.06344 0.63583 -0.22154 -0.06425 -0.28592 30 1PX -0.01522 -0.10611 0.01517 0.00528 0.03129 31 1PY -0.02890 -0.21619 0.03068 0.01990 0.09116 32 1PZ -0.02950 -0.23017 0.03761 0.00441 -0.00340 33 12 O 1S 0.62639 -0.11683 -0.21221 -0.30822 0.08451 34 1PX 0.15050 -0.02297 -0.01420 -0.05988 0.00882 35 1PY 0.02213 -0.00398 -0.02185 0.05162 -0.00261 36 1PZ 0.29217 -0.04882 -0.06187 -0.04424 0.01112 37 13 O 1S 0.06234 0.25294 0.15626 0.12008 0.73884 38 1PX 0.00106 0.03860 -0.00758 0.00584 0.05381 39 1PY -0.00114 0.05626 -0.04124 0.02061 0.12448 40 1PZ 0.03400 0.14711 0.05676 0.01651 0.10482 41 14 O 1S 0.23042 -0.02142 -0.03009 0.75861 -0.13259 42 1PX -0.03099 0.01196 0.04122 -0.07112 0.00331 43 1PY -0.06430 0.00310 -0.03532 -0.01440 0.01687 44 1PZ -0.13772 0.01820 0.02282 -0.15589 0.02490 45 15 C 1S 0.01396 0.09908 0.00257 0.04213 0.25851 46 1PX -0.00284 -0.00990 -0.00531 -0.00765 -0.04094 47 1PY -0.01002 -0.05321 -0.01914 -0.02463 -0.15482 48 1PZ 0.00936 0.05473 0.00715 0.01048 0.06640 49 16 H 1S 0.00319 0.02328 -0.00039 0.01498 0.09008 50 17 H 1S 0.00747 0.04879 -0.00139 0.01632 0.09402 51 18 H 1S 0.00597 0.04472 -0.00091 0.01480 0.09385 52 19 C 1S 0.08838 -0.01427 -0.04888 0.25147 -0.03126 53 1PX 0.03245 -0.00346 -0.01003 0.10443 -0.01584 54 1PY -0.06123 0.00879 0.01754 -0.13588 0.02159 55 1PZ -0.01364 0.00202 0.00030 0.03270 -0.00568 56 20 H 1S 0.04508 -0.00658 -0.02092 0.09190 -0.00978 57 21 H 1S 0.04008 -0.00680 -0.02049 0.09112 -0.01109 58 22 H 1S 0.01999 -0.00315 -0.01624 0.08655 -0.01018 6 7 8 9 10 O O O O O Eigenvalues -- -0.97936 -0.97018 -0.88997 -0.88665 -0.78058 1 1 C 1S 0.08149 0.25617 -0.31619 -0.12689 0.14183 2 1PX 0.11448 0.03793 0.01624 -0.21022 0.09161 3 1PY -0.01423 0.00478 0.02362 0.05331 -0.06315 4 1PZ -0.00568 0.02359 0.02460 0.05169 -0.13619 5 2 C 1S -0.25504 0.07247 -0.08813 0.37740 -0.17263 6 1PX 0.16715 0.01234 0.09249 -0.11774 -0.13076 7 1PY -0.11305 -0.10965 0.10331 0.05809 0.10325 8 1PZ 0.00329 -0.04549 0.11151 0.02245 -0.16405 9 3 C 1S 0.11502 -0.18598 0.41830 0.02531 -0.18967 10 1PX 0.09873 -0.06058 0.08360 -0.13703 0.11235 11 1PY -0.02127 -0.18809 0.10596 0.07361 0.15065 12 1PZ -0.03970 -0.00063 0.07885 0.06538 -0.14424 13 4 C 1S 0.21040 0.14142 -0.03948 -0.34714 0.17891 14 1PX -0.01576 -0.09512 0.10959 -0.00650 0.04385 15 1PY 0.00783 -0.08839 0.13225 0.05299 -0.07819 16 1PZ 0.00920 -0.04013 0.12143 0.04470 -0.15147 17 5 H 1S -0.12353 0.03295 -0.03592 0.19049 -0.14334 18 6 H 1S 0.04430 -0.06823 0.22096 0.01833 -0.16515 19 7 H 1S 0.08810 0.04011 -0.00282 -0.17998 0.14549 20 8 H 1S 0.01915 0.10173 -0.16678 -0.04559 0.11466 21 9 C 1S 0.08273 -0.31453 0.16031 0.02018 0.23106 22 1PX 0.00489 0.07501 -0.05298 -0.03987 -0.00293 23 1PY -0.06170 0.17594 -0.23497 -0.01056 -0.00678 24 1PZ -0.02888 0.12790 0.11096 0.01144 -0.10161 25 10 C 1S -0.32997 -0.04337 -0.04501 0.14981 0.23570 26 1PX -0.11452 -0.00790 -0.02612 0.12844 0.02875 27 1PY 0.04250 -0.03085 0.05920 -0.19555 0.03560 28 1PZ -0.20931 -0.02069 -0.02138 0.04489 0.05758 29 11 O 1S -0.04225 0.18575 -0.18706 -0.02576 -0.19576 30 1PX 0.00202 0.02639 -0.02304 -0.01769 -0.03523 31 1PY -0.02262 0.07018 -0.08927 -0.00533 -0.06509 32 1PZ -0.00704 0.02794 0.01963 0.00309 -0.13598 33 12 O 1S 0.17161 -0.00435 0.06836 -0.14305 -0.23070 34 1PX -0.04401 -0.00627 -0.01342 0.04683 0.07130 35 1PY 0.02743 -0.00894 0.02538 -0.05509 0.03018 36 1PZ -0.06690 -0.01179 -0.01258 0.03748 0.13964 37 13 O 1S 0.00905 -0.07474 -0.23052 -0.00980 -0.23893 38 1PX -0.00439 0.05988 0.02572 -0.01482 0.01338 39 1PY -0.07331 0.29234 0.09214 0.00779 -0.07170 40 1PZ 0.05976 -0.26684 -0.06175 0.00446 0.25093 41 14 O 1S -0.03350 -0.00052 0.01072 -0.27456 -0.19354 42 1PX -0.19982 -0.05067 0.01712 -0.06307 0.04359 43 1PY 0.35334 0.07417 -0.00718 0.08569 -0.16550 44 1PZ 0.03729 0.01025 -0.00009 -0.00192 -0.14918 45 15 C 1S -0.10767 0.49505 0.41617 0.01590 0.14517 46 1PX 0.00455 -0.00980 0.02599 -0.00369 0.06046 47 1PY 0.00756 -0.01844 0.09748 0.00673 0.17848 48 1PZ 0.00457 -0.02759 -0.05056 -0.00096 0.01865 49 16 H 1S -0.05020 0.23418 0.21215 0.00834 0.05130 50 17 H 1S -0.04436 0.20961 0.20125 0.01139 0.12484 51 18 H 1S -0.04459 0.21206 0.20474 0.00551 0.11683 52 19 C 1S 0.48213 0.11930 -0.04780 0.43605 0.11770 53 1PX 0.02288 0.00436 0.00663 -0.07981 -0.09281 54 1PY -0.00505 -0.00038 -0.00520 0.10338 0.07517 55 1PZ 0.03472 0.00904 -0.00245 -0.02188 -0.09663 56 20 H 1S 0.20073 0.05030 -0.01901 0.21481 0.10457 57 21 H 1S 0.20335 0.05089 -0.02378 0.21860 0.09159 58 22 H 1S 0.22535 0.05649 -0.02394 0.22286 0.03956 11 12 13 14 15 O O O O O Eigenvalues -- -0.77200 -0.69828 -0.66861 -0.65608 -0.62982 1 1 C 1S -0.27323 0.31089 -0.00958 0.04817 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0.620433 11 O -0.499669 12 O -0.487087 13 O -0.421011 14 O -0.438414 15 C -0.175823 16 H 0.160108 17 H 0.149560 18 H 0.147088 19 C -0.173410 20 H 0.149510 21 H 0.146043 22 H 0.159816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053285 2 C -0.024076 3 C -0.021765 4 C 0.037458 9 C 0.617958 10 C 0.620433 11 O -0.499669 12 O -0.487087 13 O -0.421011 14 O -0.438414 15 C 0.280933 19 C 0.281958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= -0.3208 Z= -0.0348 Tot= 0.3227 N-N= 4.342646794101D+02 E-N=-7.836747609684D+02 KE=-3.980320517788D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188429 -0.994085 2 O -1.185655 -0.981368 3 O -1.152064 -1.102601 4 O -1.125022 -0.926827 5 O -1.123279 -0.936859 6 O -0.979364 -0.921240 7 O -0.970181 -0.915745 8 O -0.889974 -0.875481 9 O -0.886646 -0.872410 10 O -0.780577 -0.711708 11 O -0.772004 -0.713808 12 O -0.698277 -0.653536 13 O -0.668613 -0.576141 14 O -0.656081 -0.592341 15 O -0.629819 -0.517954 16 O -0.618254 -0.489242 17 O -0.607225 -0.499986 18 O -0.600990 -0.541792 19 O -0.585716 -0.532358 20 O -0.547811 -0.498824 21 O -0.544779 -0.496405 22 O -0.528834 -0.460544 23 O -0.517962 -0.448242 24 O -0.512562 -0.467343 25 O -0.497828 -0.441120 26 O -0.480425 -0.393964 27 O -0.471350 -0.399461 28 O -0.457591 -0.426679 29 O -0.422029 -0.297169 30 O -0.420142 -0.290386 31 O -0.417139 -0.294087 32 O -0.406278 -0.265504 33 O -0.388616 -0.366395 34 V 0.009404 -0.269669 35 V 0.010628 -0.244598 36 V 0.022711 -0.211968 37 V 0.038353 -0.209970 38 V 0.043409 -0.201945 39 V 0.082259 -0.229048 40 V 0.093224 -0.216579 41 V 0.102483 -0.197085 42 V 0.110597 -0.175195 43 V 0.121060 -0.159846 44 V 0.125732 -0.115105 45 V 0.132072 -0.165786 46 V 0.162794 -0.103938 47 V 0.168469 -0.069638 48 V 0.178602 -0.241221 49 V 0.182699 -0.272862 50 V 0.187993 -0.233531 51 V 0.188770 -0.252085 52 V 0.189152 -0.253838 53 V 0.191413 -0.236110 54 V 0.191877 -0.237338 55 V 0.204607 -0.272125 56 V 0.205734 -0.272847 57 V 0.207552 -0.245950 58 V 0.210285 -0.230719 Total kinetic energy from orbitals=-3.980320517788D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H10O4|VHP115|14-Dec-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.25599179,-0.3550038806, -0.0098593879|C,1.7727098501,-0.4385512931,0.1601571595|C,1.7475452133 ,1.1380806213,0.0687574886|C,0.2355524583,0.9843606422,-0.0914045461|H ,2.3064783336,-0.9012455549,-0.6988813003|H,2.2670191063,1.5172494436, -0.8399385616|H,-0.4965476795,1.7465571116,-0.2157118555|H,-0.44976187 83,-1.1523919308,-0.0297662078|C,2.2306856805,1.9385720019,1.250281499 9|C,2.2449187931,-1.0879089091,1.4330845889|O,3.1484854495,2.722869294 5,1.2693061475|O,1.6545056758,-1.8267423364,2.1797502157|O,1.449652974 3,1.7001661005,2.3557075041|O,3.571824765,-0.7626750671,1.6185778269|C ,1.8053653429,2.416138782,3.5700905219|H,1.1292596056,1.9730860725,4.3 096886294|H,2.8573036897,2.2381078675,3.8144787131|H,1.6152444939,3.48 40578611,3.4266960293|C,4.2237804581,-1.3151216825,2.7935302728|H,3.64 11513959,-1.080879331,3.6901244156|H,4.3282750443,-2.3971471646,2.6695 324822|H,5.1932705078,-0.8046726188,2.7876396438||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.2058193|RMSD=5.689e-009|RMSF=1.937e-006|Dipole=-0 .085437,-0.0423149,-0.0838501|PG=C01 [X(C8H10O4)]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:26:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.25599179,-0.3550038806,-0.0098593879 C,0,1.7727098501,-0.4385512931,0.1601571595 C,0,1.7475452133,1.1380806213,0.0687574886 C,0,0.2355524583,0.9843606422,-0.0914045461 H,0,2.3064783336,-0.9012455549,-0.6988813003 H,0,2.2670191063,1.5172494436,-0.8399385616 H,0,-0.4965476795,1.7465571116,-0.2157118555 H,0,-0.4497618783,-1.1523919308,-0.0297662078 C,0,2.2306856805,1.9385720019,1.2502814999 C,0,2.2449187931,-1.0879089091,1.4330845889 O,0,3.1484854495,2.7228692945,1.2693061475 O,0,1.6545056758,-1.8267423364,2.1797502157 O,0,1.4496529743,1.7001661005,2.3557075041 O,0,3.571824765,-0.7626750671,1.6185778269 C,0,1.8053653429,2.416138782,3.5700905219 H,0,1.1292596056,1.9730860725,4.3096886294 H,0,2.8573036897,2.2381078675,3.8144787131 H,0,1.6152444939,3.4840578611,3.4266960293 C,0,4.2237804581,-1.3151216825,2.7935302728 H,0,3.6411513959,-1.080879331,3.6901244156 H,0,4.3282750443,-2.3971471646,2.6695324822 H,0,5.1932705078,-0.8046726188,2.7876396438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.065 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5795 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1122 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.505 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5282 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.1133 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0641 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.2074 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3743 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.205 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3787 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.4539 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4528 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 94.3831 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 128.2213 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 137.3912 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 85.5949 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 114.397 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 115.4046 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 112.2238 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 118.9886 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 108.857 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 85.4931 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 112.3199 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 118.6747 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 114.2292 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 116.9286 calculate D2E/DX2 analytically ! ! A15 A(6,3,9) 108.029 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.5284 calculate D2E/DX2 analytically ! ! A17 A(1,4,7) 137.0909 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 128.3804 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 126.9561 calculate D2E/DX2 analytically ! ! A20 A(3,9,13) 110.8758 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 122.14 calculate D2E/DX2 analytically ! ! A22 A(2,10,12) 129.4143 calculate D2E/DX2 analytically ! ! A23 A(2,10,14) 108.2995 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 122.1973 calculate D2E/DX2 analytically ! ! A25 A(9,13,15) 116.5741 calculate D2E/DX2 analytically ! ! A26 A(10,14,19) 116.807 calculate D2E/DX2 analytically ! ! A27 A(13,15,16) 102.3402 calculate D2E/DX2 analytically ! ! A28 A(13,15,17) 109.9704 calculate D2E/DX2 analytically ! ! A29 A(13,15,18) 109.1876 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 112.1219 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.0816 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 110.7946 calculate D2E/DX2 analytically ! ! A33 A(14,19,20) 110.0107 calculate D2E/DX2 analytically ! ! A34 A(14,19,21) 109.1023 calculate D2E/DX2 analytically ! ! A35 A(14,19,22) 102.4487 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.8114 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 112.0659 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 112.0623 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.1701 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -112.2628 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) 120.2707 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -179.1721 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 68.395 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,10) -59.0716 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.1758 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) -179.9601 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,3) 179.0608 calculate D2E/DX2 analytically ! ! D10 D(8,1,4,7) -0.7234 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.1494 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) -114.5203 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,9) 118.189 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 114.4361 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,6) 0.0652 calculate D2E/DX2 analytically ! ! D16 D(5,2,3,9) -127.2255 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,4) -116.8434 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,6) 128.7858 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,9) 1.495 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,12) 19.9117 calculate D2E/DX2 analytically ! ! D21 D(1,2,10,14) -163.5158 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,12) 119.4628 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,14) -63.9646 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,12) -110.2852 calculate D2E/DX2 analytically ! ! D25 D(5,2,10,14) 66.2873 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,1) 0.1702 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 179.9828 calculate D2E/DX2 analytically ! ! D28 D(6,3,4,1) 112.6454 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,7) -67.542 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,1) -119.818 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,7) 59.9946 calculate D2E/DX2 analytically ! ! D32 D(2,3,9,11) 119.6562 calculate D2E/DX2 analytically ! ! D33 D(2,3,9,13) -62.2549 calculate D2E/DX2 analytically ! ! D34 D(4,3,9,11) -140.1283 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,13) 37.9606 calculate D2E/DX2 analytically ! ! D36 D(6,3,9,11) -9.6323 calculate D2E/DX2 analytically ! ! D37 D(6,3,9,13) 168.4566 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,15) -179.8005 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,15) -1.604 calculate D2E/DX2 analytically ! ! D40 D(2,10,14,19) -179.0954 calculate D2E/DX2 analytically ! ! D41 D(12,10,14,19) -2.2242 calculate D2E/DX2 analytically ! ! D42 D(9,13,15,16) -173.5628 calculate D2E/DX2 analytically ! ! D43 D(9,13,15,17) -54.2455 calculate D2E/DX2 analytically ! ! D44 D(9,13,15,18) 67.5175 calculate D2E/DX2 analytically ! ! D45 D(10,14,19,20) -52.8977 calculate D2E/DX2 analytically ! ! D46 D(10,14,19,21) 68.8568 calculate D2E/DX2 analytically ! ! D47 D(10,14,19,22) -172.2272 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255992 -0.355004 -0.009859 2 6 0 1.772710 -0.438551 0.160157 3 6 0 1.747545 1.138081 0.068757 4 6 0 0.235552 0.984361 -0.091405 5 1 0 2.306478 -0.901246 -0.698881 6 1 0 2.267019 1.517249 -0.839939 7 1 0 -0.496548 1.746557 -0.215712 8 1 0 -0.449762 -1.152392 -0.029766 9 6 0 2.230686 1.938572 1.250281 10 6 0 2.244919 -1.087909 1.433085 11 8 0 3.148485 2.722869 1.269306 12 8 0 1.654506 -1.826742 2.179750 13 8 0 1.449653 1.700166 2.355708 14 8 0 3.571825 -0.762675 1.618578 15 6 0 1.805365 2.416139 3.570091 16 1 0 1.129260 1.973086 4.309689 17 1 0 2.857304 2.238108 3.814479 18 1 0 1.615244 3.484058 3.426696 19 6 0 4.223780 -1.315122 2.793530 20 1 0 3.641151 -1.080879 3.690124 21 1 0 4.328275 -2.397147 2.669532 22 1 0 5.193271 -0.804673 2.787640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528502 0.000000 3 C 2.111922 1.579479 0.000000 4 C 1.342000 2.109695 1.528203 0.000000 5 H 2.231059 1.112179 2.249561 2.865881 0.000000 6 H 2.870295 2.251597 1.113261 2.229603 2.422926 7 H 2.241707 3.172618 2.342460 1.064127 3.886035 8 H 1.065041 2.342012 3.175552 2.244809 2.847393 9 C 3.278393 2.654963 1.506722 2.586735 3.445220 10 C 2.564189 1.504989 2.657781 3.264341 2.141007 11 O 4.413172 3.621816 2.432181 3.655014 4.209150 12 O 2.986008 2.453529 3.640758 3.882508 3.093240 13 O 3.353276 3.082032 2.373778 2.823964 4.102683 14 O 3.716551 2.338560 3.056601 4.136047 2.644035 15 C 4.784959 4.447243 3.727748 4.233302 5.429574 16 H 4.984084 4.842379 4.366350 4.598468 5.893505 17 H 5.302510 4.657780 4.058577 4.868407 5.525339 18 H 5.328778 5.107047 4.098398 4.530901 6.060452 19 C 4.952188 3.702807 4.424289 5.432903 4.005531 20 H 5.067157 4.045285 4.650143 5.492111 4.590968 21 H 5.285166 4.082153 5.091368 5.983957 4.203760 22 H 5.692532 4.328735 4.799962 6.005706 4.527552 6 7 8 9 10 6 H 0.000000 7 H 2.842454 0.000000 8 H 3.894132 2.905283 0.000000 9 C 2.132570 3.102226 4.286885 0.000000 10 C 3.457452 4.274151 3.066822 3.032030 0.000000 11 O 2.584456 4.055210 5.445422 1.207411 3.919858 12 O 4.547084 4.809754 3.124845 3.920904 1.204978 13 O 3.303589 3.225220 4.175566 1.374342 3.042539 14 O 3.597899 5.119816 4.363723 3.038261 1.378718 15 C 4.524321 4.481009 5.547881 2.406342 4.127754 16 H 5.293481 4.813919 5.576091 3.251815 4.346175 17 H 4.746754 5.266154 6.100032 2.656592 4.136235 18 H 4.743134 4.554746 6.140688 2.739357 5.027311 19 C 5.005331 6.380510 5.462553 4.115892 2.412122 20 H 5.399998 6.353779 5.529762 4.130295 2.654005 21 H 5.646916 6.983827 5.627190 5.021217 2.753776 22 H 5.207071 6.921194 6.316842 4.320390 3.256965 11 12 13 14 15 11 O 0.000000 12 O 4.874408 0.000000 13 O 2.261022 3.537232 0.000000 14 O 3.528488 2.263463 3.333551 0.000000 15 C 2.681728 4.467420 1.453917 4.127183 0.000000 16 H 3.726040 4.387621 1.998795 4.548911 1.095637 17 H 2.607237 4.543354 2.097350 3.786452 1.094530 18 H 2.754009 5.455366 2.087273 5.013206 1.094148 19 C 4.448021 2.690661 4.120611 1.452844 4.513766 20 H 4.535591 2.604669 3.783854 2.096990 3.951412 21 H 5.437564 2.777461 5.017263 2.085239 5.508521 22 H 4.350866 3.733231 4.524981 1.999389 4.739595 16 17 18 19 20 16 H 0.000000 17 H 1.817032 0.000000 18 H 1.816285 1.801521 0.000000 19 C 4.763098 3.941451 5.498862 0.000000 20 H 4.002520 3.412559 5.001234 1.094626 0.000000 21 H 5.658865 4.996023 6.520920 1.094109 1.801751 22 H 5.152549 3.971102 5.621732 1.095675 1.816547 21 22 21 H 0.000000 22 H 1.816079 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.122518 -2.442511 -0.477294 2 6 0 -0.519107 -1.448098 0.490062 3 6 0 0.959772 -1.005184 0.823978 4 6 0 1.379017 -2.068560 -0.190353 5 1 0 -1.024919 -1.917052 1.362517 6 1 0 1.244044 -1.238772 1.874681 7 1 0 2.361768 -2.339233 -0.495809 8 1 0 -0.359975 -3.140178 -1.121323 9 6 0 1.372172 0.414686 0.533968 10 6 0 -1.455452 -0.450286 -0.136533 11 8 0 1.766896 1.232808 1.329399 12 8 0 -2.025673 -0.497381 -1.197006 13 8 0 1.285706 0.684825 -0.810787 14 8 0 -1.653281 0.579280 0.758855 15 6 0 1.661180 2.025286 -1.230380 16 1 0 1.396015 2.020776 -2.293435 17 1 0 1.088526 2.767851 -0.665881 18 1 0 2.735440 2.163058 -1.074998 19 6 0 -2.551388 1.643772 0.345312 20 1 0 -2.244290 2.035332 -0.629664 21 1 0 -3.572982 1.254316 0.303556 22 1 0 -2.425089 2.383012 1.144109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003564 0.9196528 0.6633615 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.231526272416 -4.615677506660 -0.901955371694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.980970074992 -2.736508383936 0.926083022949 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.813705823131 -1.899522146441 1.557093188262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.605965360019 -3.909011746720 -0.359715308166 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.936816982555 -3.622703410703 2.574783915352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.350903373298 -2.340940670230 3.542633409584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 4.463095358230 -4.420508951880 -0.936943645057 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.680254996916 -5.934075839873 -2.118994103050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.593029705743 0.783642732159 1.009052854152 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -2.750405200083 -0.850918123511 -0.258010680195 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.338949012215 2.329669267532 2.512199441160 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -3.827967398801 -0.939913027824 -2.262013160893 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 2.429632580368 1.294132261944 -1.532164700678 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -3.124248055883 1.094680768825 1.434028325503 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 3.139174683342 3.827236281301 -2.325080963066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 2.638085383982 3.818713030792 -4.333964896738 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 2.057015506970 5.230480985134 -1.258332055061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 5.169231891212 4.087587137873 -2.031452161415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -4.821424008298 3.106278929847 0.652545224462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -4.241093612547 3.846220230206 -1.189893101787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -6.751956802757 2.370313810941 0.573638022508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -4.582753589781 4.503239297694 2.162053574709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2646794101 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_pm6opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205819294203 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=1.88D-01 Max=2.30D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-02 Max=2.37D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=5.03D-03 Max=4.37D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-04 Max=7.72D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.24D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.27D-05 Max=2.85D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.09D-06 Max=9.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-07 Max=1.56D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.23D-08 Max=1.82D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=4.45D-09 Max=3.12D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18843 -1.18565 -1.15206 -1.12502 -1.12328 Alpha occ. eigenvalues -- -0.97936 -0.97018 -0.88997 -0.88665 -0.78058 Alpha occ. eigenvalues -- -0.77200 -0.69828 -0.66861 -0.65608 -0.62982 Alpha occ. eigenvalues -- -0.61825 -0.60723 -0.60099 -0.58572 -0.54781 Alpha occ. eigenvalues -- -0.54478 -0.52883 -0.51796 -0.51256 -0.49783 Alpha occ. eigenvalues -- -0.48042 -0.47135 -0.45759 -0.42203 -0.42014 Alpha occ. eigenvalues -- -0.41714 -0.40628 -0.38862 Alpha virt. eigenvalues -- 0.00940 0.01063 0.02271 0.03835 0.04341 Alpha virt. eigenvalues -- 0.08226 0.09322 0.10248 0.11060 0.12106 Alpha virt. eigenvalues -- 0.12573 0.13207 0.16279 0.16847 0.17860 Alpha virt. eigenvalues -- 0.18270 0.18799 0.18877 0.18915 0.19141 Alpha virt. eigenvalues -- 0.19188 0.20461 0.20573 0.20755 0.21029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18843 -1.18565 -1.15206 -1.12502 -1.12328 1 1 C 1S 0.10115 0.01856 0.37759 -0.06781 -0.10133 2 1PX -0.00227 0.01002 0.08485 -0.00567 -0.01992 3 1PY 0.04582 0.01085 0.12269 -0.01581 -0.02900 4 1PZ 0.02646 0.00954 0.11261 -0.01115 -0.03253 5 2 C 1S 0.17064 0.02591 0.38795 -0.01209 -0.11768 6 1PX -0.02689 0.03080 0.15142 -0.03162 -0.03104 7 1PY 0.04130 0.00546 -0.03321 0.04957 0.00601 8 1PZ -0.06014 0.00876 -0.03785 0.03284 0.00071 9 3 C 1S 0.10026 0.12527 0.39617 -0.02832 -0.11057 10 1PX -0.02449 0.02709 -0.07298 -0.00635 0.02050 11 1PY -0.00353 0.08142 -0.09738 0.01999 0.03494 12 1PZ -0.02989 -0.00210 -0.11113 0.00670 -0.01824 13 4 C 1S 0.08018 0.03507 0.38723 -0.05274 -0.09430 14 1PX -0.04327 -0.00854 -0.16855 0.02453 0.04585 15 1PY 0.01707 0.02049 0.05415 0.00012 -0.00230 16 1PZ 0.01085 0.01265 0.05568 -0.00282 -0.01772 17 5 H 1S 0.05509 0.00813 0.13042 0.00542 -0.04629 18 6 H 1S 0.03074 0.05432 0.12450 -0.01206 -0.05792 19 7 H 1S 0.01796 0.01073 0.09907 -0.01397 -0.02247 20 8 H 1S 0.02944 0.00171 0.09335 -0.02260 -0.02599 21 9 C 1S 0.09393 0.49646 0.07062 0.00035 0.04342 22 1PX -0.00386 0.09426 -0.07411 -0.01622 -0.04039 23 1PY 0.00305 0.21375 -0.15946 -0.00227 0.01141 24 1PZ -0.00095 0.12734 -0.12260 -0.05896 -0.33442 25 10 C 1S 0.49671 -0.06312 0.00739 0.08301 -0.03736 26 1PX -0.13776 0.04014 0.13244 0.01464 -0.02833 27 1PY 0.02683 -0.00532 -0.06668 0.21223 -0.01588 28 1PZ -0.21151 0.05057 0.12108 0.28231 -0.07494 29 11 O 1S 0.06344 0.63583 -0.22154 -0.06425 -0.28592 30 1PX -0.01522 -0.10611 0.01517 0.00528 0.03129 31 1PY -0.02890 -0.21619 0.03068 0.01990 0.09116 32 1PZ -0.02950 -0.23017 0.03761 0.00441 -0.00340 33 12 O 1S 0.62639 -0.11683 -0.21221 -0.30822 0.08451 34 1PX 0.15050 -0.02297 -0.01420 -0.05988 0.00882 35 1PY 0.02213 -0.00398 -0.02185 0.05162 -0.00261 36 1PZ 0.29217 -0.04882 -0.06187 -0.04424 0.01112 37 13 O 1S 0.06234 0.25294 0.15626 0.12008 0.73884 38 1PX 0.00106 0.03860 -0.00758 0.00584 0.05381 39 1PY -0.00114 0.05626 -0.04124 0.02061 0.12448 40 1PZ 0.03400 0.14711 0.05676 0.01651 0.10482 41 14 O 1S 0.23042 -0.02142 -0.03009 0.75861 -0.13259 42 1PX -0.03099 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-0.04541 -0.00998 0.04267 0.04700 -0.00600 2 1PX 0.06482 0.01449 -0.15439 0.01580 0.34671 3 1PY 0.04447 0.08215 -0.22924 -0.06141 -0.07352 4 1PZ 0.08833 0.03750 -0.11944 -0.10653 0.01022 5 2 C 1S 0.00315 0.02911 0.01324 -0.16604 -0.03670 6 1PX 0.04916 0.02448 -0.07933 0.05426 0.06412 7 1PY -0.02906 0.04183 -0.02886 0.19196 0.08771 8 1PZ 0.00217 -0.08090 0.12927 -0.14113 0.27688 9 3 C 1S -0.02295 -0.05189 0.09065 0.15571 -0.03559 10 1PX -0.04919 0.01200 0.06569 0.05488 -0.22653 11 1PY -0.09851 -0.02981 -0.07873 -0.13949 0.06855 12 1PZ 0.11470 -0.06607 0.25983 0.15029 0.18381 13 4 C 1S 0.03604 -0.01277 0.00121 -0.04727 -0.00005 14 1PX -0.00966 -0.05872 0.23024 -0.11197 -0.21406 15 1PY -0.06972 0.04001 -0.08183 0.04148 -0.24925 16 1PZ 0.02733 0.00966 0.02639 0.08990 -0.14159 17 5 H 1S -0.00714 -0.04960 0.11076 -0.22759 0.08871 18 6 H 1S 0.06139 -0.06259 0.23423 0.19835 0.05367 19 7 H 1S 0.01852 -0.05094 0.15340 -0.12237 -0.06866 20 8 H 1S -0.09807 -0.06051 0.21858 0.09252 -0.08778 21 9 C 1S 0.05457 0.03473 -0.09185 -0.09412 0.01007 22 1PX -0.06011 0.29282 0.01042 0.00719 -0.13896 23 1PY 0.23021 -0.01334 0.01773 0.09352 0.05753 24 1PZ 0.13084 0.04702 -0.13233 -0.07420 0.01654 25 10 C 1S 0.05870 -0.01939 0.02180 0.07453 0.03937 26 1PX 0.02008 0.19271 0.14564 0.03725 -0.08258 27 1PY 0.02055 0.08103 0.08727 -0.11443 0.04996 28 1PZ -0.15317 0.01818 -0.11695 0.05186 -0.06612 29 11 O 1S -0.31826 -0.16404 0.14150 0.03736 -0.00990 30 1PX -0.23992 0.18427 0.10451 0.04039 -0.20476 31 1PY -0.16154 -0.22212 0.20516 0.17806 0.02738 32 1PZ -0.26278 -0.17405 0.07316 -0.03494 0.03327 33 12 O 1S -0.19592 0.14555 -0.05092 0.01907 -0.10966 34 1PX 0.17997 0.05982 0.19618 0.03908 0.06451 35 1PY 0.04545 0.06215 0.09295 -0.16517 0.06400 36 1PZ 0.17215 -0.23504 -0.02684 0.01208 0.22138 37 13 O 1S -0.10271 -0.04611 -0.00503 -0.08377 0.05394 38 1PX -0.05658 0.41754 0.01017 0.05504 0.05963 39 1PY 0.43137 0.06845 -0.07024 0.22568 -0.18175 40 1PZ 0.00891 -0.10963 0.16348 0.14794 -0.00772 41 14 O 1S 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C 1S 0.01298 -0.00459 -0.00195 0.00342 -0.02037 2 1PX 0.02758 -0.12696 0.32256 -0.20735 0.00061 3 1PY 0.02258 -0.05715 0.00167 0.01135 -0.12742 4 1PZ 0.13477 0.02104 -0.02143 0.04478 -0.23722 5 2 C 1S -0.07884 0.02213 0.02926 0.06313 0.03755 6 1PX -0.09040 0.07139 -0.06509 0.07138 0.12516 7 1PY -0.20638 -0.04506 0.12229 -0.21452 0.29308 8 1PZ 0.02216 0.01103 0.16465 0.07325 0.12725 9 3 C 1S -0.04677 -0.01936 -0.04795 -0.01996 0.11507 10 1PX 0.19922 -0.02145 -0.07898 -0.00755 -0.22244 11 1PY -0.14448 -0.16201 0.16628 0.14402 0.02548 12 1PZ -0.00516 0.09394 0.10241 -0.28617 -0.12368 13 4 C 1S -0.00243 -0.00973 -0.00513 0.00045 -0.01922 14 1PX -0.13886 0.13054 -0.21666 0.16819 0.04469 15 1PY 0.04728 -0.01735 -0.18352 0.11820 0.06874 16 1PZ 0.14826 0.07436 -0.18594 0.01430 -0.06259 17 5 H 1S 0.06172 0.01017 0.09429 0.12031 -0.03921 18 6 H 1S 0.02859 0.07475 0.00754 -0.23159 -0.07392 19 7 H 1S -0.13354 0.07208 -0.07992 0.09243 0.01983 20 8 H 1S -0.07027 0.05755 -0.10326 0.04623 0.16226 21 9 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0.000000 0.000000 0.000000 0.000000 6.487087 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.421011 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.438414 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.175823 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839892 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850440 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852912 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.173410 0.000000 0.000000 0.000000 20 H 0.000000 0.850490 0.000000 0.000000 21 H 0.000000 0.000000 0.853957 0.000000 22 H 0.000000 0.000000 0.000000 0.840184 Mulliken charges: 1 1 C -0.119746 2 C -0.208624 3 C -0.207816 4 C -0.131645 5 H 0.184548 6 H 0.186051 7 H 0.169103 8 H 0.173031 9 C 0.617958 10 C 0.620433 11 O -0.499669 12 O -0.487087 13 O -0.421011 14 O -0.438414 15 C -0.175823 16 H 0.160108 17 H 0.149560 18 H 0.147088 19 C -0.173410 20 H 0.149510 21 H 0.146043 22 H 0.159816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053285 2 C -0.024076 3 C -0.021765 4 C 0.037458 9 C 0.617958 10 C 0.620433 11 O -0.499669 12 O -0.487087 13 O -0.421011 14 O -0.438414 15 C 0.280933 19 C 0.281958 APT charges: 1 1 C -0.121000 2 C -0.340361 3 C -0.330450 4 C -0.139417 5 H 0.175307 6 H 0.166259 7 H 0.204888 8 H 0.205962 9 C 1.358690 10 C 1.347861 11 O -0.811489 12 O -0.781628 13 O -0.785348 14 O -0.808198 15 C -0.097090 16 H 0.150177 17 H 0.136970 18 H 0.139835 19 C -0.100119 20 H 0.137871 21 H 0.139762 22 H 0.151514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084962 2 C -0.165053 3 C -0.164191 4 C 0.065471 9 C 1.358690 10 C 1.347861 11 O -0.811489 12 O -0.781628 13 O -0.785348 14 O -0.808198 15 C 0.329892 19 C 0.329028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= -0.3208 Z= -0.0348 Tot= 0.3227 N-N= 4.342646794101D+02 E-N=-7.836747609658D+02 KE=-3.980320517799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188429 -0.994085 2 O -1.185655 -0.981368 3 O -1.152064 -1.102601 4 O -1.125022 -0.926827 5 O -1.123279 -0.936859 6 O -0.979364 -0.921240 7 O -0.970181 -0.915745 8 O -0.889974 -0.875481 9 O -0.886646 -0.872410 10 O -0.780577 -0.711708 11 O -0.772004 -0.713808 12 O -0.698277 -0.653536 13 O -0.668613 -0.576141 14 O -0.656081 -0.592341 15 O -0.629819 -0.517954 16 O -0.618254 -0.489242 17 O -0.607225 -0.499986 18 O -0.600990 -0.541792 19 O -0.585716 -0.532358 20 O -0.547811 -0.498824 21 O -0.544779 -0.496405 22 O -0.528834 -0.460544 23 O -0.517962 -0.448242 24 O -0.512562 -0.467343 25 O -0.497828 -0.441120 26 O -0.480425 -0.393964 27 O -0.471350 -0.399461 28 O -0.457591 -0.426679 29 O -0.422029 -0.297169 30 O -0.420142 -0.290386 31 O -0.417139 -0.294087 32 O -0.406278 -0.265504 33 O -0.388616 -0.366395 34 V 0.009404 -0.269669 35 V 0.010628 -0.244598 36 V 0.022711 -0.211968 37 V 0.038353 -0.209970 38 V 0.043409 -0.201945 39 V 0.082259 -0.229048 40 V 0.093224 -0.216579 41 V 0.102483 -0.197085 42 V 0.110597 -0.175195 43 V 0.121060 -0.159846 44 V 0.125732 -0.115105 45 V 0.132072 -0.165786 46 V 0.162794 -0.103938 47 V 0.168469 -0.069638 48 V 0.178602 -0.241221 49 V 0.182699 -0.272862 50 V 0.187993 -0.233531 51 V 0.188770 -0.252085 52 V 0.189152 -0.253838 53 V 0.191413 -0.236110 54 V 0.191877 -0.237338 55 V 0.204607 -0.272125 56 V 0.205734 -0.272847 57 V 0.207552 -0.245950 58 V 0.210285 -0.230720 Total kinetic energy from orbitals=-3.980320517799D+01 Exact polarizability: 74.728 3.549 75.609 11.990 11.103 75.319 Approx polarizability: 50.580 4.270 53.076 12.744 12.320 64.685 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8961 -0.3431 -0.2779 0.1334 0.2810 0.7398 Low frequencies --- 27.0436 31.1648 34.8187 Diagonal vibrational polarizability: 119.4915086 37.8463724 29.5760723 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.0436 31.1648 34.8187 Red. masses -- 1.2950 1.4099 2.3271 Frc consts -- 0.0006 0.0008 0.0017 IR Inten -- 0.7096 0.2044 1.7544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.02 2 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.03 4 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 -0.02 0.05 5 1 0.01 -0.01 -0.01 0.00 0.02 0.00 -0.03 0.02 -0.01 6 1 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.00 0.04 7 1 0.00 0.02 -0.03 0.00 0.00 0.01 0.01 -0.04 0.08 8 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.02 -0.01 0.01 9 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.03 -0.02 0.02 10 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.02 0.01 -0.03 11 8 -0.08 0.03 0.01 -0.03 0.02 -0.01 0.17 -0.07 0.00 12 8 -0.03 -0.01 0.02 0.06 0.05 -0.03 0.04 0.00 -0.04 13 8 0.07 -0.02 -0.01 0.03 -0.01 -0.01 -0.14 0.04 0.04 14 8 0.02 0.00 0.00 -0.06 -0.03 0.03 0.01 0.02 -0.04 15 6 0.06 -0.01 0.00 0.07 -0.03 -0.03 -0.14 0.04 0.05 16 1 0.28 -0.08 -0.06 -0.40 0.13 0.08 -0.28 0.09 0.08 17 1 -0.12 -0.03 -0.16 0.48 0.03 0.30 -0.05 0.04 0.15 18 1 0.02 0.09 0.21 0.17 -0.27 -0.51 -0.12 0.00 -0.09 19 6 -0.01 -0.01 0.03 -0.07 -0.04 0.05 0.01 0.01 -0.06 20 1 -0.35 -0.31 -0.20 -0.18 -0.11 -0.02 -0.30 -0.31 -0.29 21 1 -0.06 0.08 0.54 -0.08 -0.03 0.20 -0.04 0.11 0.42 22 1 0.37 0.21 -0.23 0.03 0.02 -0.02 0.37 0.24 -0.32 4 5 6 A A A Frequencies -- 37.9217 67.7924 95.6815 Red. masses -- 3.0690 5.0630 3.6707 Frc consts -- 0.0026 0.0137 0.0198 IR Inten -- 2.2053 0.1281 0.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.03 0.03 0.00 -0.16 -0.10 0.13 2 6 -0.01 0.03 0.01 0.00 0.05 0.01 0.02 0.01 0.14 3 6 0.00 0.01 0.01 0.00 0.04 -0.03 0.08 -0.03 -0.10 4 6 -0.01 -0.03 0.05 -0.03 0.03 -0.03 -0.11 -0.05 -0.15 5 1 -0.02 0.07 0.02 0.03 0.05 0.04 0.08 0.15 0.24 6 1 -0.01 0.03 0.02 0.01 0.02 -0.03 0.24 -0.08 -0.15 7 1 -0.02 -0.06 0.06 -0.04 0.03 -0.06 -0.16 -0.05 -0.34 8 1 -0.03 -0.01 0.05 -0.06 0.03 0.02 -0.28 -0.16 0.29 9 6 0.04 -0.01 -0.02 0.09 0.02 -0.01 0.04 -0.01 -0.05 10 6 0.03 0.05 -0.02 -0.08 -0.02 0.02 0.04 -0.01 0.07 11 8 0.10 -0.01 -0.05 0.24 -0.07 0.00 -0.06 -0.02 0.01 12 8 0.17 0.14 -0.10 -0.18 -0.15 0.08 0.14 -0.03 0.01 13 8 0.00 -0.02 -0.02 0.04 0.09 0.01 0.09 0.06 -0.04 14 8 -0.13 -0.05 0.07 -0.06 0.05 -0.06 -0.05 0.01 0.02 15 6 0.00 -0.03 -0.05 0.25 0.05 0.06 -0.04 0.14 0.09 16 1 0.43 -0.22 -0.16 0.35 0.10 0.04 -0.09 0.24 0.10 17 1 -0.35 -0.05 -0.38 0.28 0.11 0.02 -0.07 0.04 0.20 18 1 -0.09 0.16 0.37 0.25 -0.08 0.17 -0.04 0.21 0.06 19 6 -0.15 -0.07 0.09 -0.24 -0.10 -0.07 0.00 0.00 -0.13 20 1 -0.15 -0.02 0.11 -0.31 -0.06 -0.07 0.06 -0.10 -0.15 21 1 -0.14 -0.10 0.05 -0.18 -0.26 -0.06 -0.01 0.03 -0.14 22 1 -0.20 -0.09 0.12 -0.36 -0.07 -0.08 -0.02 0.07 -0.19 7 8 9 A A A Frequencies -- 124.7197 155.9332 182.0499 Red. masses -- 3.8520 3.9515 4.8128 Frc consts -- 0.0353 0.0566 0.0940 IR Inten -- 6.8763 4.9253 1.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 0.00 -0.16 0.14 0.05 0.04 -0.04 2 6 0.04 0.07 -0.02 -0.04 0.00 -0.05 -0.01 0.02 -0.06 3 6 0.06 -0.05 0.02 -0.05 0.03 -0.03 -0.02 0.03 0.02 4 6 0.01 -0.06 0.01 -0.01 -0.13 0.16 0.04 -0.03 0.11 5 1 0.00 0.07 -0.04 -0.08 0.11 -0.01 0.01 -0.04 -0.07 6 1 0.03 -0.08 0.02 -0.13 0.15 0.02 -0.12 0.09 0.06 7 1 0.00 -0.13 0.04 0.00 -0.22 0.28 0.06 -0.09 0.24 8 1 -0.05 0.12 -0.09 0.03 -0.27 0.24 0.09 0.08 -0.10 9 6 0.08 -0.06 0.03 -0.02 0.01 -0.10 0.10 -0.02 -0.04 10 6 0.05 0.09 -0.01 0.00 -0.01 -0.12 -0.12 -0.04 0.00 11 8 -0.03 -0.01 0.04 -0.03 0.00 -0.07 0.09 0.00 -0.04 12 8 -0.04 0.02 0.03 -0.06 0.01 -0.08 -0.12 -0.01 0.00 13 8 0.17 -0.13 0.02 0.04 0.08 -0.09 0.27 -0.05 -0.06 14 8 0.11 0.16 -0.08 0.13 -0.01 -0.08 -0.24 -0.13 0.09 15 6 -0.20 -0.03 0.00 0.03 0.15 0.09 -0.10 0.09 0.04 16 1 -0.37 -0.05 0.04 0.04 0.30 0.09 -0.24 0.15 0.08 17 1 -0.27 -0.17 0.12 0.02 0.07 0.20 -0.20 -0.11 0.20 18 1 -0.20 0.20 -0.16 0.03 0.14 0.12 -0.12 0.33 -0.08 19 6 -0.19 -0.05 0.00 0.00 -0.02 0.18 0.08 0.09 -0.04 20 1 -0.32 0.08 0.01 -0.12 0.17 0.22 0.25 -0.05 -0.05 21 1 -0.09 -0.32 0.01 0.03 -0.10 0.22 -0.02 0.37 -0.08 22 1 -0.36 -0.06 0.04 0.02 -0.15 0.30 0.24 0.11 -0.08 10 11 12 A A A Frequencies -- 226.7333 279.9765 289.6415 Red. masses -- 4.1398 4.7236 4.5011 Frc consts -- 0.1254 0.2182 0.2225 IR Inten -- 4.0239 15.4971 9.8115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.09 0.05 -0.16 0.07 0.00 -0.06 0.03 2 6 -0.05 0.02 0.04 0.04 0.00 -0.10 -0.13 -0.15 0.03 3 6 -0.04 0.07 -0.02 0.04 0.01 -0.11 -0.19 0.07 0.05 4 6 -0.08 0.13 -0.11 0.05 -0.11 0.02 -0.06 0.20 -0.04 5 1 -0.05 0.13 0.09 0.05 0.06 -0.04 -0.14 -0.20 -0.01 6 1 0.00 -0.05 -0.06 0.00 0.01 -0.09 -0.19 0.06 0.04 7 1 -0.10 0.26 -0.28 0.06 -0.17 0.09 -0.02 0.46 -0.15 8 1 -0.09 -0.15 0.22 0.07 -0.31 0.22 0.12 -0.17 0.06 9 6 0.05 0.08 0.11 0.04 0.05 0.03 -0.07 0.03 0.00 10 6 -0.04 -0.05 -0.12 0.00 0.02 -0.01 -0.02 -0.07 0.05 11 8 0.10 0.02 0.14 -0.03 -0.09 0.20 0.10 0.02 -0.07 12 8 0.00 -0.12 -0.13 -0.15 0.20 0.06 -0.01 0.18 0.03 13 8 0.11 0.00 0.10 0.01 0.13 0.06 0.12 -0.05 -0.03 14 8 0.01 -0.07 -0.10 -0.01 -0.02 0.07 0.15 -0.02 0.05 15 6 -0.06 -0.04 -0.14 -0.01 0.03 -0.22 -0.02 0.01 0.05 16 1 -0.16 -0.25 -0.12 -0.05 -0.22 -0.21 -0.07 0.08 0.06 17 1 -0.09 -0.01 -0.22 0.00 0.15 -0.38 -0.06 -0.08 0.13 18 1 -0.06 0.09 -0.27 0.00 0.07 -0.31 -0.03 0.10 0.01 19 6 0.05 0.03 0.15 0.00 -0.07 -0.11 0.03 -0.18 -0.10 20 1 -0.02 0.19 0.20 0.06 -0.20 -0.15 0.02 -0.26 -0.14 21 1 0.02 0.11 0.19 0.01 -0.10 -0.15 0.09 -0.33 -0.13 22 1 0.16 -0.11 0.27 -0.07 0.04 -0.20 -0.13 -0.06 -0.19 13 14 15 A A A Frequencies -- 343.8122 384.4403 456.9473 Red. masses -- 4.9001 4.1014 6.1348 Frc consts -- 0.3413 0.3571 0.7547 IR Inten -- 16.5819 3.8466 12.6258 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.12 0.19 -0.12 0.11 -0.02 0.25 0.14 2 6 0.07 0.07 -0.06 0.00 -0.06 -0.01 0.05 0.21 0.16 3 6 0.13 -0.02 -0.04 -0.04 0.00 -0.02 0.10 0.03 0.11 4 6 0.06 0.02 -0.13 0.15 0.15 -0.06 0.04 0.15 0.02 5 1 0.04 0.24 0.02 -0.03 -0.07 -0.04 0.01 0.39 0.23 6 1 0.14 -0.19 -0.09 -0.03 0.00 -0.02 0.18 0.09 0.09 7 1 0.03 0.09 -0.30 0.19 0.43 -0.19 -0.01 0.19 -0.15 8 1 0.01 -0.32 0.36 0.31 -0.35 0.28 -0.12 0.36 0.10 9 6 0.07 -0.01 0.09 -0.07 -0.05 -0.07 0.01 -0.07 -0.13 10 6 0.01 0.03 -0.11 -0.01 0.04 0.05 0.02 0.00 -0.13 11 8 0.02 0.21 -0.10 -0.03 -0.19 0.03 -0.09 -0.24 0.08 12 8 -0.18 0.13 -0.02 0.03 -0.01 0.03 -0.13 0.08 -0.07 13 8 -0.08 -0.14 0.07 0.01 -0.05 -0.08 -0.05 -0.05 -0.13 14 8 -0.06 -0.05 -0.02 -0.10 0.12 -0.04 0.04 -0.13 -0.02 15 6 -0.01 -0.13 0.19 -0.01 -0.02 0.02 0.00 -0.02 0.01 16 1 0.05 0.01 0.18 0.00 0.07 0.01 0.05 0.13 0.00 17 1 0.01 -0.16 0.25 -0.02 -0.07 0.07 -0.01 -0.07 0.07 18 1 -0.01 -0.20 0.27 -0.01 -0.02 0.04 0.00 -0.06 0.08 19 6 0.00 0.00 -0.02 -0.10 0.18 0.04 0.09 -0.14 -0.02 20 1 0.02 -0.02 -0.02 -0.12 0.25 0.06 0.09 -0.17 -0.03 21 1 -0.02 0.06 -0.03 -0.11 0.22 0.06 0.08 -0.13 -0.03 22 1 0.04 0.00 -0.02 -0.03 0.11 0.10 0.08 -0.11 -0.04 16 17 18 A A A Frequencies -- 554.9384 609.2074 658.6998 Red. masses -- 5.6736 4.5942 7.0678 Frc consts -- 1.0294 1.0046 1.8068 IR Inten -- 15.2558 5.0965 2.8298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.01 -0.04 0.02 0.02 -0.01 0.02 2 6 0.02 0.18 -0.22 -0.01 -0.04 0.01 -0.13 0.02 -0.10 3 6 -0.13 0.13 -0.09 -0.02 -0.19 0.23 -0.03 0.00 0.02 4 6 -0.07 0.05 0.00 -0.02 0.04 -0.01 -0.02 0.10 0.03 5 1 -0.16 0.26 -0.25 -0.37 0.02 -0.17 -0.07 -0.07 -0.10 6 1 -0.27 0.12 -0.04 -0.06 -0.25 0.21 -0.41 -0.02 0.11 7 1 -0.03 0.05 0.13 -0.03 0.36 -0.32 0.00 0.31 -0.11 8 1 -0.02 -0.27 0.22 0.02 -0.03 -0.01 0.16 -0.21 0.13 9 6 -0.07 0.07 -0.01 0.01 -0.18 0.04 0.56 -0.20 -0.08 10 6 0.20 0.26 -0.08 0.23 0.14 -0.12 -0.22 0.00 0.07 11 8 0.01 -0.04 0.06 -0.04 0.01 -0.14 -0.15 0.05 0.02 12 8 0.04 -0.22 0.04 -0.07 -0.03 0.05 0.06 -0.06 -0.09 13 8 -0.01 -0.08 -0.04 0.04 0.12 0.07 -0.11 0.04 0.01 14 8 0.01 -0.01 0.22 -0.06 -0.04 0.02 0.07 0.06 0.10 15 6 -0.02 -0.07 0.05 0.03 0.13 -0.09 0.00 0.01 -0.01 16 1 0.02 0.07 0.04 -0.05 -0.14 -0.08 0.04 -0.01 -0.02 17 1 -0.02 -0.12 0.12 0.04 0.21 -0.21 0.01 0.04 -0.03 18 1 -0.02 -0.07 0.09 0.03 0.17 -0.19 0.00 -0.03 0.01 19 6 0.06 -0.08 0.00 -0.01 0.01 0.00 0.02 -0.03 0.01 20 1 0.15 -0.26 -0.05 0.01 0.00 0.00 0.06 -0.12 -0.03 21 1 0.08 -0.14 -0.07 -0.02 0.04 0.00 0.05 -0.12 -0.03 22 1 -0.11 0.12 -0.17 0.03 0.00 0.00 -0.13 0.10 -0.10 19 20 21 A A A Frequencies -- 698.7933 815.4202 837.2535 Red. masses -- 5.8317 4.2625 2.4969 Frc consts -- 1.6778 1.6699 1.0313 IR Inten -- 40.5941 12.9437 42.4316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 -0.12 -0.06 -0.12 -0.12 0.02 -0.05 0.06 2 6 0.08 -0.15 0.02 0.18 0.08 -0.16 -0.09 -0.12 0.05 3 6 -0.01 0.14 0.05 0.17 -0.02 0.27 0.07 -0.05 0.03 4 6 -0.18 0.07 0.08 -0.15 0.03 0.07 0.04 -0.07 0.02 5 1 0.06 -0.18 -0.01 0.27 -0.08 -0.16 -0.22 -0.03 -0.02 6 1 -0.04 0.32 0.09 0.21 0.02 0.24 0.16 -0.03 -0.01 7 1 -0.14 0.18 0.09 -0.17 0.34 -0.28 -0.03 0.15 -0.40 8 1 0.01 -0.03 -0.27 -0.01 -0.44 0.20 0.08 0.40 -0.48 9 6 0.24 0.08 -0.08 -0.10 0.04 0.02 0.01 0.10 0.02 10 6 0.29 -0.03 -0.03 -0.16 -0.07 0.05 -0.01 0.06 -0.08 11 8 -0.03 0.02 0.14 0.02 -0.02 0.03 0.04 0.05 0.10 12 8 -0.03 0.07 0.16 0.02 0.00 -0.06 -0.04 -0.03 -0.08 13 8 -0.07 -0.06 -0.11 0.00 -0.02 -0.07 -0.02 -0.04 -0.11 14 8 -0.09 -0.07 -0.15 0.03 0.03 0.03 0.01 0.04 0.10 15 6 -0.01 -0.04 0.01 0.01 0.05 -0.03 0.00 0.02 -0.04 16 1 0.08 0.24 0.00 0.04 0.15 -0.03 0.09 0.31 -0.04 17 1 -0.02 -0.12 0.13 0.01 0.00 0.02 -0.01 -0.08 0.09 18 1 -0.01 -0.10 0.13 0.01 0.01 0.01 -0.01 -0.04 0.08 19 6 -0.04 0.04 -0.01 -0.01 0.02 0.00 -0.02 0.04 0.01 20 1 -0.11 0.21 0.04 0.03 -0.04 -0.01 0.04 -0.09 -0.02 21 1 -0.08 0.18 0.06 0.01 -0.01 -0.02 0.02 -0.06 -0.04 22 1 0.21 -0.17 0.17 -0.08 0.08 -0.05 -0.18 0.19 -0.12 22 23 24 A A A Frequencies -- 871.7738 893.6034 939.5855 Red. masses -- 1.4344 1.8409 2.2815 Frc consts -- 0.6423 0.8661 1.1867 IR Inten -- 43.4637 10.0484 29.6356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.02 0.00 -0.12 0.00 0.02 -0.10 0.09 2 6 0.07 0.06 -0.02 0.03 -0.04 0.03 0.05 0.10 -0.06 3 6 -0.05 0.04 -0.05 0.06 0.04 0.00 -0.08 -0.05 0.07 4 6 0.00 -0.06 0.05 -0.07 0.14 -0.02 0.02 0.05 -0.13 5 1 0.18 0.25 0.16 0.14 0.14 0.18 -0.03 0.19 -0.02 6 1 -0.21 0.19 0.05 0.36 -0.01 -0.08 -0.29 -0.30 0.07 7 1 0.01 0.47 -0.39 0.02 -0.24 0.59 0.08 -0.28 0.38 8 1 -0.06 0.40 -0.44 0.17 0.15 -0.41 -0.17 0.39 -0.31 9 6 -0.01 -0.02 -0.02 0.00 -0.04 -0.03 0.01 -0.02 0.08 10 6 -0.02 -0.02 0.02 0.00 0.01 -0.05 -0.04 -0.02 0.06 11 8 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 0.01 0.03 0.04 12 8 0.01 0.01 0.01 -0.03 -0.01 -0.05 0.03 0.01 0.04 13 8 0.01 0.02 0.05 0.01 0.02 0.05 -0.03 -0.04 -0.07 14 8 0.00 0.00 -0.01 0.01 0.02 0.06 -0.01 0.00 -0.04 15 6 0.00 -0.03 0.03 0.00 -0.02 0.03 0.01 0.08 -0.07 16 1 -0.05 -0.16 0.03 -0.05 -0.18 0.03 0.10 0.32 -0.07 17 1 0.00 0.03 -0.04 0.00 0.04 -0.05 0.00 -0.04 0.06 18 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 0.01 0.04 19 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.02 -0.04 -0.01 20 1 0.00 0.01 0.00 0.02 -0.06 -0.02 -0.01 0.05 0.02 21 1 0.00 0.01 0.00 0.01 -0.04 -0.03 -0.01 0.04 0.02 22 1 0.02 -0.02 0.01 -0.14 0.15 -0.09 0.13 -0.13 0.07 25 26 27 A A A Frequencies -- 983.1782 1000.8193 1039.4403 Red. masses -- 2.3911 1.6155 1.1924 Frc consts -- 1.3618 0.9534 0.7590 IR Inten -- 19.2627 26.1159 0.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.14 0.01 -0.01 -0.07 0.02 -0.04 0.00 2 6 -0.10 -0.01 -0.15 -0.07 0.04 0.03 0.03 0.03 0.04 3 6 0.15 0.01 -0.01 0.01 -0.05 -0.07 -0.04 0.01 0.00 4 6 -0.03 0.07 0.04 -0.03 0.00 0.09 0.01 -0.03 -0.01 5 1 -0.28 -0.26 -0.38 0.03 0.36 0.24 -0.17 -0.40 -0.32 6 1 0.18 0.05 -0.02 0.37 -0.35 -0.22 0.43 -0.07 -0.14 7 1 -0.19 -0.25 -0.23 0.08 0.37 0.11 0.19 0.37 0.25 8 1 0.22 0.20 -0.28 0.37 -0.22 -0.11 -0.44 0.18 0.10 9 6 -0.03 0.03 -0.05 -0.01 -0.02 0.05 0.02 0.01 -0.02 10 6 -0.04 0.07 0.07 -0.03 0.06 0.03 -0.03 0.04 0.01 11 8 0.00 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.04 -0.01 0.05 0.01 0.00 0.02 -0.01 0.00 -0.02 13 8 0.02 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.02 0.00 14 8 -0.03 0.00 -0.05 -0.03 0.02 -0.04 -0.01 0.01 -0.01 15 6 -0.01 -0.04 0.05 0.00 0.03 -0.04 0.00 -0.03 0.02 16 1 -0.05 -0.19 0.04 0.05 0.16 -0.03 -0.03 -0.06 0.02 17 1 0.01 0.04 -0.05 0.00 -0.02 0.03 -0.02 -0.01 0.00 18 1 0.00 -0.01 -0.03 0.00 -0.01 0.03 0.00 0.03 -0.02 19 6 0.04 -0.09 -0.03 0.05 -0.08 -0.01 0.02 -0.03 0.00 20 1 -0.04 0.11 0.03 -0.02 0.05 0.02 0.01 -0.01 0.01 21 1 -0.03 0.07 0.05 0.00 0.02 0.03 0.00 0.01 0.00 22 1 0.26 -0.28 0.15 0.16 -0.18 0.09 0.04 -0.04 0.02 28 29 30 A A A Frequencies -- 1067.6935 1068.9247 1070.9064 Red. masses -- 1.4790 1.2862 2.2141 Frc consts -- 0.9934 0.8659 1.4961 IR Inten -- 2.0995 8.6246 9.3211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.01 -0.01 -0.02 0.04 -0.06 -0.07 2 6 -0.01 -0.02 -0.06 0.00 0.00 0.03 0.02 0.03 0.12 3 6 0.03 0.00 -0.05 -0.01 0.00 0.01 -0.05 0.00 0.08 4 6 -0.01 0.02 0.04 0.00 -0.01 -0.02 0.02 -0.04 -0.08 5 1 0.03 -0.04 -0.04 -0.03 0.02 0.01 -0.04 0.01 0.05 6 1 0.02 -0.12 -0.06 -0.02 0.06 0.03 -0.09 0.29 0.15 7 1 0.06 0.19 0.11 -0.01 -0.05 -0.02 -0.05 -0.27 -0.12 8 1 -0.17 0.11 0.06 0.04 -0.04 -0.01 0.21 -0.16 -0.08 9 6 0.00 -0.02 0.02 0.01 0.01 -0.01 0.02 0.04 -0.05 10 6 0.02 -0.03 0.00 0.00 0.01 -0.01 -0.04 0.08 0.00 11 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 12 8 0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.03 13 8 0.05 -0.03 0.01 0.02 0.00 0.00 0.04 0.02 -0.02 14 8 0.02 -0.04 0.01 0.03 0.04 -0.02 -0.08 0.07 -0.01 15 6 -0.11 0.06 -0.01 -0.04 0.00 0.01 -0.09 -0.01 0.05 16 1 0.26 0.09 -0.09 0.07 -0.03 -0.01 0.11 -0.16 -0.01 17 1 0.31 0.42 -0.14 0.10 0.14 -0.06 0.21 0.34 -0.17 18 1 -0.01 -0.63 0.20 0.00 -0.19 0.05 0.00 -0.42 0.08 19 6 -0.02 0.06 -0.02 -0.08 -0.08 0.05 0.13 -0.09 0.00 20 1 -0.07 0.04 -0.03 0.49 -0.31 0.09 -0.22 0.15 -0.01 21 1 0.03 -0.09 0.02 -0.27 0.58 -0.23 0.15 -0.26 0.13 22 1 -0.08 0.04 -0.01 0.26 0.02 -0.08 -0.01 -0.12 0.08 31 32 33 A A A Frequencies -- 1098.0108 1104.4336 1117.4659 Red. masses -- 1.6429 2.9441 1.9722 Frc consts -- 1.1670 2.1158 1.4510 IR Inten -- 21.5449 14.5469 57.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.07 0.08 0.04 0.00 0.09 -0.01 0.02 0.01 0.02 3 6 -0.11 0.07 -0.02 -0.09 -0.04 0.06 0.01 -0.01 0.00 4 6 -0.02 -0.01 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.00 5 1 -0.03 -0.38 -0.25 -0.34 0.29 -0.08 0.04 -0.10 -0.03 6 1 0.34 -0.10 -0.16 0.23 -0.50 -0.14 -0.04 0.09 0.04 7 1 -0.22 -0.29 -0.35 -0.03 -0.06 -0.08 -0.02 -0.03 0.00 8 1 0.42 -0.08 -0.19 0.31 -0.10 -0.12 0.04 -0.01 -0.02 9 6 0.02 -0.04 0.01 0.02 0.04 -0.01 -0.01 -0.03 0.02 10 6 0.00 -0.02 0.00 0.00 -0.07 0.03 -0.01 0.01 0.00 11 8 -0.01 -0.01 -0.02 0.01 0.03 0.03 -0.01 -0.01 -0.03 12 8 0.00 0.01 0.00 0.02 0.01 0.04 0.00 0.00 -0.01 13 8 -0.01 -0.06 0.06 0.03 0.14 -0.14 0.06 0.16 0.05 14 8 0.01 -0.02 -0.02 0.06 -0.10 -0.01 0.00 0.00 0.00 15 6 0.01 0.08 -0.05 -0.05 -0.16 0.12 -0.06 -0.17 -0.09 16 1 0.05 0.14 -0.04 -0.05 -0.29 0.06 0.18 0.67 -0.11 17 1 0.01 -0.01 0.05 0.04 0.13 -0.17 -0.01 -0.38 0.33 18 1 0.01 -0.03 0.06 -0.01 -0.04 -0.11 -0.08 -0.18 0.32 19 6 0.00 0.03 0.03 -0.07 0.11 -0.01 0.00 0.00 0.00 20 1 0.06 -0.12 -0.02 0.00 -0.04 -0.04 0.00 0.01 0.00 21 1 0.03 -0.07 -0.05 0.00 -0.06 -0.03 0.00 0.00 0.01 22 1 -0.13 0.14 -0.08 -0.10 0.11 -0.04 0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 1119.3119 1150.6874 1163.0432 Red. masses -- 1.9687 1.6608 1.5932 Frc consts -- 1.4533 1.2956 1.2697 IR Inten -- 48.2481 89.1820 37.9077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.02 0.04 0.05 0.01 -0.02 2 6 0.03 0.00 0.03 0.04 -0.04 -0.01 -0.01 -0.07 -0.10 3 6 -0.05 0.03 0.03 -0.03 0.03 -0.03 -0.08 0.05 0.07 4 6 0.01 -0.02 -0.02 -0.01 0.03 0.06 0.03 0.02 0.03 5 1 0.05 0.00 0.04 0.61 -0.42 0.12 -0.07 0.46 0.17 6 1 0.17 0.09 -0.02 -0.15 -0.49 -0.09 0.51 -0.09 -0.13 7 1 -0.04 -0.10 -0.09 -0.11 -0.10 -0.15 -0.15 -0.30 -0.29 8 1 0.05 -0.03 0.00 -0.05 0.07 0.02 -0.40 0.13 0.18 9 6 0.01 -0.01 -0.01 -0.01 -0.05 0.09 0.03 0.00 -0.03 10 6 -0.02 0.04 -0.01 0.03 0.01 -0.04 0.02 -0.07 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 12 8 -0.02 -0.01 -0.04 -0.02 0.00 -0.04 0.01 0.00 0.01 13 8 0.00 -0.02 0.02 0.00 0.05 -0.09 0.00 0.00 0.03 14 8 0.09 -0.05 0.12 -0.03 0.07 0.03 -0.03 0.06 0.01 15 6 0.00 0.02 -0.01 -0.01 -0.04 0.04 -0.01 0.00 -0.01 16 1 0.01 0.02 -0.01 0.00 -0.08 0.02 0.01 0.05 -0.01 17 1 0.00 0.00 0.02 0.00 0.09 -0.12 0.01 -0.03 0.05 18 1 0.00 0.00 0.02 0.00 0.03 -0.12 -0.01 -0.04 0.06 19 6 -0.10 0.03 -0.16 0.03 -0.06 -0.01 0.03 -0.03 0.01 20 1 -0.20 0.46 0.04 -0.03 0.09 0.04 -0.02 0.04 0.02 21 1 -0.17 0.27 0.16 -0.02 0.07 0.05 0.00 0.02 0.03 22 1 0.42 -0.47 0.29 0.06 -0.06 0.03 -0.03 0.02 -0.01 37 38 39 A A A Frequencies -- 1189.5440 1205.1441 1236.8333 Red. masses -- 2.6679 2.3535 1.0588 Frc consts -- 2.2242 2.0139 0.9543 IR Inten -- 164.4392 18.4695 44.4696 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 0.11 -0.12 -0.12 0.00 0.00 0.00 2 6 -0.07 -0.05 -0.02 -0.01 0.07 0.12 0.00 0.00 0.00 3 6 -0.03 0.02 0.06 0.07 -0.04 -0.11 0.00 0.00 0.00 4 6 0.03 0.00 -0.01 -0.02 0.14 0.14 0.00 0.00 0.00 5 1 0.59 -0.05 0.32 -0.39 0.02 -0.16 -0.03 0.01 -0.01 6 1 0.20 0.11 0.01 -0.34 -0.17 0.00 0.00 0.02 0.00 7 1 -0.06 -0.17 -0.15 -0.27 -0.35 -0.30 0.00 0.00 0.00 8 1 -0.26 0.07 0.09 -0.49 0.11 0.12 0.00 0.00 0.00 9 6 0.00 -0.02 0.01 -0.02 0.00 0.02 0.00 -0.01 0.01 10 6 -0.07 0.26 0.08 -0.02 0.01 0.01 0.00 -0.01 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 14 8 0.04 -0.15 -0.10 0.02 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 0.01 16 1 0.03 -0.01 -0.01 0.00 0.01 0.00 0.55 -0.21 -0.14 17 1 0.02 0.01 0.00 -0.02 0.01 -0.03 0.14 -0.13 0.35 18 1 0.00 0.03 -0.03 0.01 0.01 -0.04 0.02 0.12 -0.36 19 6 -0.04 0.07 0.03 -0.01 0.01 -0.01 -0.03 -0.02 0.01 20 1 0.09 -0.30 -0.10 0.00 0.01 -0.01 0.06 0.27 0.14 21 1 0.08 -0.22 -0.21 0.00 0.00 0.00 0.06 -0.20 -0.10 22 1 0.07 0.04 -0.02 0.02 -0.03 0.02 0.29 0.20 -0.23 40 41 42 A A A Frequencies -- 1237.8055 1243.9011 1247.2051 Red. masses -- 1.0570 1.0943 1.0798 Frc consts -- 0.9542 0.9976 0.9896 IR Inten -- 12.0425 9.8624 27.8226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.08 0.04 -0.02 0.06 -0.02 0.02 6 1 0.00 0.00 0.00 0.07 0.17 0.01 0.03 0.06 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 15 6 0.04 -0.01 -0.01 0.02 0.01 0.07 0.00 0.00 0.01 16 1 -0.39 0.14 0.10 0.15 0.32 0.00 -0.02 0.04 0.01 17 1 -0.08 0.10 -0.24 -0.51 -0.12 -0.35 -0.05 0.00 -0.05 18 1 -0.01 -0.06 0.26 0.13 -0.35 -0.53 0.01 -0.03 -0.03 19 6 -0.04 -0.02 0.02 0.00 0.00 0.01 -0.02 -0.03 -0.06 20 1 0.04 0.37 0.18 -0.05 -0.02 -0.02 0.54 0.23 0.25 21 1 0.09 -0.28 -0.21 0.01 -0.01 -0.06 -0.03 -0.02 0.68 22 1 0.44 0.27 -0.32 0.03 -0.01 0.01 -0.27 0.15 -0.14 43 44 45 A A A Frequencies -- 1269.7616 1281.0425 1319.5914 Red. masses -- 2.5811 1.8366 5.0033 Frc consts -- 2.4519 1.7758 5.1332 IR Inten -- 166.0990 23.6988 42.7966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.01 0.01 -0.11 0.10 0.08 2 6 0.09 -0.10 0.01 -0.05 0.09 -0.03 0.35 -0.20 -0.02 3 6 0.04 0.16 -0.04 -0.06 -0.18 -0.06 -0.14 -0.26 -0.12 4 6 0.00 -0.03 -0.01 0.00 0.07 0.03 -0.01 0.12 0.10 5 1 -0.50 0.27 -0.14 0.25 -0.15 0.03 -0.21 0.27 -0.06 6 1 0.08 0.36 0.03 0.36 0.76 0.05 -0.05 0.05 -0.05 7 1 0.01 0.01 0.01 -0.04 -0.05 -0.02 -0.09 -0.03 0.02 8 1 0.03 -0.02 0.00 -0.02 0.02 0.02 0.08 0.01 0.06 9 6 -0.02 -0.17 0.21 0.00 -0.04 0.06 0.02 0.07 -0.08 10 6 -0.05 0.05 0.02 0.04 -0.06 -0.02 -0.09 0.12 0.04 11 8 0.00 -0.01 -0.01 0.02 0.04 0.03 0.02 0.04 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.05 13 8 -0.01 0.01 -0.09 -0.01 0.00 -0.05 0.00 0.01 0.00 14 8 0.00 0.00 -0.02 0.00 0.01 0.02 -0.02 0.02 -0.02 15 6 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.00 16 1 -0.03 0.07 0.00 0.01 0.04 0.00 -0.08 -0.20 0.01 17 1 0.32 0.29 -0.10 0.15 0.16 -0.07 -0.11 -0.16 0.12 18 1 -0.07 0.38 0.08 -0.03 0.20 -0.01 0.02 -0.21 0.09 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 20 1 0.06 -0.07 -0.01 -0.10 0.04 -0.01 0.28 -0.22 -0.02 21 1 0.02 -0.05 0.06 -0.02 0.07 -0.06 0.11 -0.32 0.11 22 1 -0.02 -0.04 0.04 -0.02 0.02 -0.01 0.19 -0.16 0.14 46 47 48 A A A Frequencies -- 1334.2320 1337.3527 1717.6632 Red. masses -- 1.2390 1.3285 7.0306 Frc consts -- 1.2995 1.4000 12.2213 IR Inten -- 51.0975 96.1550 1.3906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.48 0.15 0.12 2 6 -0.04 0.03 0.00 -0.04 0.02 0.00 0.03 -0.04 -0.03 3 6 0.01 0.01 0.01 0.01 0.03 0.00 0.01 -0.05 -0.03 4 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.49 -0.14 -0.10 5 1 0.04 -0.05 0.00 0.00 -0.03 -0.01 0.02 0.08 0.01 6 1 0.00 -0.03 0.00 0.07 0.16 0.02 -0.07 0.05 -0.01 7 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.40 0.16 0.18 8 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.15 0.33 0.30 9 6 0.00 0.01 -0.01 -0.01 -0.06 0.07 -0.02 -0.02 -0.03 10 6 0.03 -0.05 -0.02 0.01 -0.03 -0.01 0.00 0.01 0.01 11 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.02 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.00 -0.01 0.02 0.01 0.04 -0.06 0.00 0.00 0.00 14 8 -0.03 0.05 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 15 6 -0.01 -0.02 0.01 0.02 0.07 -0.03 0.00 0.00 0.00 16 1 0.06 0.16 0.00 -0.19 -0.52 0.01 0.00 0.00 0.00 17 1 0.07 0.12 -0.09 -0.23 -0.38 0.30 0.00 0.00 0.00 18 1 -0.02 0.15 -0.07 0.05 -0.48 0.23 0.00 0.00 0.00 19 6 -0.05 0.06 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 20 1 0.40 -0.37 -0.04 0.11 -0.10 -0.01 0.00 0.00 0.00 21 1 0.16 -0.51 0.12 0.04 -0.14 0.03 0.00 0.00 0.00 22 1 0.37 -0.30 0.27 0.10 -0.08 0.07 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1810.4983 1822.6104 2674.6656 Red. masses -- 12.6581 12.4727 1.0908 Frc consts -- 24.4464 24.4118 4.5975 IR Inten -- 384.9119 439.4390 96.1711 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 -0.05 0.05 -0.06 0.00 0.00 0.00 3 6 -0.02 -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.00 0.01 -0.14 0.10 0.07 -0.01 -0.01 0.01 6 1 0.02 0.12 -0.03 0.02 0.03 -0.01 0.00 0.00 0.00 7 1 -0.03 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.03 0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 9 6 0.27 0.58 0.49 0.02 0.04 0.05 0.00 0.00 0.00 10 6 -0.04 0.01 -0.05 0.40 -0.03 0.70 0.00 0.00 0.00 11 8 -0.17 -0.36 -0.35 -0.01 -0.03 -0.03 0.00 0.00 0.00 12 8 0.02 0.00 0.04 -0.25 -0.02 -0.46 0.00 0.00 0.00 13 8 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 15 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.06 0.02 0.01 16 1 -0.03 -0.12 0.02 0.00 0.00 -0.01 -0.03 0.01 0.00 17 1 0.02 -0.03 0.06 0.00 -0.01 0.01 0.25 -0.36 -0.26 18 1 0.00 -0.02 0.06 0.00 0.00 0.01 0.47 0.08 0.08 19 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 -0.03 0.03 20 1 0.00 0.00 0.00 0.00 0.06 0.03 0.12 0.19 -0.46 21 1 0.00 0.00 0.00 -0.02 0.05 0.03 0.45 0.16 0.04 22 1 0.01 -0.01 0.00 -0.07 0.08 -0.04 -0.02 -0.02 0.01 52 53 54 A A A Frequencies -- 2675.3297 2688.6263 2689.4009 Red. masses -- 1.0909 1.0920 1.0922 Frc consts -- 4.6005 4.6510 4.6546 IR Inten -- 18.0642 9.9667 124.5519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 6 1 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.01 0.00 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 0.02 0.02 -0.02 -0.01 -0.04 0.03 0.02 0.07 16 1 -0.03 0.01 -0.01 0.09 -0.02 0.41 -0.15 0.03 -0.64 17 1 0.25 -0.37 -0.26 -0.13 0.15 0.09 0.20 -0.24 -0.15 18 1 0.47 0.08 0.08 0.26 0.03 0.01 -0.38 -0.04 -0.02 19 6 0.04 0.03 -0.03 0.03 0.03 0.06 0.02 0.02 0.04 20 1 -0.12 -0.19 0.47 0.11 0.15 -0.28 0.07 0.10 -0.19 21 1 -0.44 -0.16 -0.04 -0.38 -0.12 0.01 -0.24 -0.08 0.01 22 1 0.02 0.03 0.00 -0.05 -0.46 -0.46 -0.03 -0.30 -0.30 55 56 57 A A A Frequencies -- 2690.8391 2703.2481 2756.3087 Red. masses -- 1.0660 1.0662 1.0218 Frc consts -- 4.5476 4.5907 4.5740 IR Inten -- 50.5229 189.2872 16.7454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.03 0.02 0.02 -0.05 0.00 0.00 0.00 3 6 -0.02 0.01 -0.05 -0.01 0.01 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.28 0.26 -0.49 -0.35 -0.33 0.61 0.00 0.00 0.00 6 1 0.19 -0.17 0.73 0.16 -0.13 0.59 0.00 0.00 0.00 7 1 0.02 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 8 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 16 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.10 0.01 -0.40 17 1 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.19 0.25 0.19 18 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.37 0.05 0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.11 -0.15 0.36 21 1 0.01 0.00 0.00 0.01 0.00 0.00 0.39 0.15 0.02 22 1 0.00 0.01 0.01 0.00 0.00 0.01 -0.05 -0.32 -0.33 58 59 60 A A A Frequencies -- 2756.7715 2783.1832 2797.5219 Red. masses -- 1.0219 1.0776 1.1026 Frc consts -- 4.5756 4.9181 5.0839 IR Inten -- 31.5462 152.1679 101.9580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.03 0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 0.01 0.01 -0.07 0.01 0.02 5 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 7 1 0.01 0.00 0.00 0.57 -0.15 -0.17 0.73 -0.20 -0.22 8 1 -0.01 -0.01 -0.01 0.36 0.51 0.47 -0.28 -0.40 -0.37 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 -0.01 0.45 0.00 0.00 0.01 0.00 0.00 -0.01 17 1 0.21 -0.28 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.05 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 19 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.10 -0.13 0.32 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.35 0.13 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.04 -0.28 -0.30 0.00 0.00 0.00 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1640.142361962.415742720.59978 X 0.99628 -0.08104 -0.02922 Y 0.08008 0.99625 -0.03286 Z 0.03177 0.03040 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05281 0.04414 0.03184 Rotational constants (GHZ): 1.10036 0.91965 0.66336 Zero-point vibrational energy 413136.0 (Joules/Mol) 98.74188 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.91 44.84 50.10 54.56 97.54 (Kelvin) 137.66 179.44 224.35 261.93 326.22 402.82 416.73 494.67 553.12 657.44 798.43 876.51 947.72 1005.41 1173.21 1204.62 1254.29 1285.69 1351.85 1414.57 1439.95 1495.52 1536.17 1537.94 1540.79 1579.79 1589.03 1607.78 1610.44 1655.58 1673.36 1711.49 1733.93 1779.53 1780.92 1789.69 1794.45 1826.90 1843.13 1898.60 1919.66 1924.15 2471.33 2604.90 2622.33 3848.24 3849.20 3868.33 3869.44 3871.51 3889.37 3965.71 3966.37 4004.37 4025.00 Zero-point correction= 0.157355 (Hartree/Particle) Thermal correction to Energy= 0.170843 Thermal correction to Enthalpy= 0.171787 Thermal correction to Gibbs Free Energy= 0.113940 Sum of electronic and zero-point Energies= -0.048464 Sum of electronic and thermal Energies= -0.034976 Sum of electronic and thermal Enthalpies= -0.034032 Sum of electronic and thermal Free Energies= -0.091880 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.206 45.271 121.751 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.550 Vibrational 105.428 39.309 49.900 Vibration 1 0.593 1.984 6.035 Vibration 2 0.594 1.983 5.754 Vibration 3 0.594 1.983 5.534 Vibration 4 0.594 1.982 5.365 Vibration 5 0.598 1.970 4.216 Vibration 6 0.603 1.952 3.540 Vibration 7 0.610 1.928 3.026 Vibration 8 0.620 1.896 2.599 Vibration 9 0.630 1.864 2.307 Vibration 10 0.650 1.800 1.905 Vibration 11 0.680 1.711 1.534 Vibration 12 0.686 1.693 1.476 Vibration 13 0.723 1.588 1.194 Vibration 14 0.753 1.503 1.022 Vibration 15 0.815 1.346 0.775 Vibration 16 0.910 1.129 0.534 Vibration 17 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.390409D-52 -52.408480 -120.674984 Total V=0 0.932678D+20 19.969732 45.982006 Vib (Bot) 0.422819D-66 -66.373845 -152.831427 Vib (Bot) 1 0.765720D+01 0.884070 2.035646 Vib (Bot) 2 0.664306D+01 0.822368 1.893572 Vib (Bot) 3 0.594455D+01 0.774119 1.782474 Vib (Bot) 4 0.545693D+01 0.736948 1.696885 Vib (Bot) 5 0.304317D+01 0.483326 1.112899 Vib (Bot) 6 0.214666D+01 0.331763 0.763912 Vib (Bot) 7 0.163671D+01 0.213972 0.492688 Vib (Bot) 8 0.129809D+01 0.113305 0.260894 Vib (Bot) 9 0.110249D+01 0.042374 0.097570 Vib (Bot) 10 0.869912D+00 -0.060524 -0.139363 Vib (Bot) 11 0.686715D+00 -0.163223 -0.375835 Vib (Bot) 12 0.660370D+00 -0.180212 -0.414954 Vib (Bot) 13 0.538771D+00 -0.268596 -0.618465 Vib (Bot) 14 0.468843D+00 -0.328972 -0.757487 Vib (Bot) 15 0.373165D+00 -0.428099 -0.985734 Vib (Bot) 16 0.281451D+00 -0.550598 -1.267799 Vib (Bot) 17 0.242781D+00 -0.614785 -1.415595 Vib (V=0) 0.101010D+07 6.004366 13.825564 Vib (V=0) 1 0.817351D+01 0.912408 2.100898 Vib (V=0) 2 0.716185D+01 0.855025 1.968768 Vib (V=0) 3 0.646554D+01 0.810605 1.866486 Vib (V=0) 4 0.597978D+01 0.776685 1.788384 Vib (V=0) 5 0.358397D+01 0.554364 1.276471 Vib (V=0) 6 0.270412D+01 0.432026 0.994776 Vib (V=0) 7 0.221138D+01 0.344663 0.793616 Vib (V=0) 8 0.189106D+01 0.276705 0.637136 Vib (V=0) 9 0.171057D+01 0.233141 0.536827 Vib (V=0) 10 0.150337D+01 0.177065 0.407708 Vib (V=0) 11 0.134946D+01 0.130159 0.299703 Vib (V=0) 12 0.132830D+01 0.123298 0.283904 Vib (V=0) 13 0.123503D+01 0.091679 0.211098 Vib (V=0) 14 0.118543D+01 0.073876 0.170105 Vib (V=0) 15 0.112390D+01 0.050728 0.116806 Vib (V=0) 16 0.107377D+01 0.030912 0.071178 Vib (V=0) 17 0.105583D+01 0.023592 0.054323 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.105929D+07 6.025015 13.873110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005667 -0.000002357 -0.000000085 2 6 -0.000001545 0.000001694 0.000000087 3 6 0.000001187 0.000001530 0.000005833 4 6 -0.000005946 -0.000001979 -0.000002340 5 1 0.000000419 -0.000000281 -0.000000420 6 1 -0.000000383 -0.000000184 -0.000002165 7 1 0.000002916 0.000002137 0.000000624 8 1 -0.000001568 0.000000410 0.000000118 9 6 -0.000001665 -0.000002033 -0.000003414 10 6 -0.000002620 -0.000001652 0.000000853 11 8 0.000001553 0.000000878 0.000000300 12 8 0.000003274 0.000001445 -0.000000499 13 8 0.000000073 -0.000001056 -0.000001332 14 8 0.000001351 0.000001200 0.000000706 15 6 -0.000002470 -0.000000145 0.000004985 16 1 0.000000806 0.000000515 -0.000000996 17 1 0.000000788 0.000000605 -0.000000703 18 1 0.000000885 0.000000240 -0.000000490 19 6 -0.000002143 -0.000002168 0.000000950 20 1 0.000000175 0.000000148 -0.000000831 21 1 0.000000143 0.000000822 -0.000000179 22 1 -0.000000894 0.000000232 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004763 RMS 0.000001089 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00013 0.00016 0.00114 0.00158 0.00571 Eigenvalues --- 0.00993 0.01272 0.01452 0.01605 0.02960 Eigenvalues --- 0.03240 0.03554 0.03812 0.03963 0.04279 Eigenvalues --- 0.04986 0.05196 0.05990 0.05998 0.06038 Eigenvalues --- 0.06056 0.06134 0.07924 0.07952 0.08354 Eigenvalues --- 0.11370 0.11410 0.13243 0.13893 0.14244 Eigenvalues --- 0.14262 0.14814 0.14843 0.16317 0.16600 Eigenvalues --- 0.17127 0.21176 0.21270 0.21988 0.23076 Eigenvalues --- 0.25768 0.25891 0.25899 0.26078 0.26306 Eigenvalues --- 0.26325 0.27663 0.27689 0.27727 0.28665 Eigenvalues --- 0.33018 0.36345 0.36716 0.39731 0.42206 Eigenvalues --- 0.49941 0.50267 0.63194 0.91995 0.92522 Angle between quadratic step and forces= 82.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020323 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88845 0.00000 0.00000 -0.00001 -0.00001 2.88844 R2 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98478 0.00000 0.00000 0.00000 0.00000 2.98478 R5 2.10171 0.00000 0.00000 0.00000 0.00000 2.10172 R6 2.84402 0.00000 0.00000 0.00000 0.00000 2.84401 R7 2.88788 0.00000 0.00000 0.00001 0.00001 2.88789 R8 2.10376 0.00000 0.00000 0.00001 0.00001 2.10377 R9 2.84729 0.00000 0.00000 -0.00001 -0.00001 2.84728 R10 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 R11 2.28168 0.00000 0.00000 0.00000 0.00000 2.28168 R12 2.59713 0.00000 0.00000 0.00000 0.00000 2.59713 R13 2.27708 0.00000 0.00000 0.00000 0.00000 2.27708 R14 2.60540 0.00000 0.00000 0.00000 0.00000 2.60540 R15 2.74750 0.00000 0.00000 0.00001 0.00001 2.74752 R16 2.74548 0.00000 0.00000 0.00000 0.00000 2.74548 R17 2.07045 0.00000 0.00000 -0.00001 -0.00001 2.07044 R18 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R19 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R20 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R21 2.06757 0.00000 0.00000 0.00000 0.00000 2.06756 R22 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 A1 1.64730 0.00000 0.00000 0.00000 0.00000 1.64730 A2 2.23788 0.00000 0.00000 0.00002 0.00002 2.23790 A3 2.39793 0.00000 0.00000 -0.00002 -0.00002 2.39791 A4 1.49391 0.00000 0.00000 0.00000 0.00000 1.49392 A5 1.99660 0.00000 0.00000 0.00000 0.00000 1.99661 A6 2.01419 0.00000 0.00000 0.00000 0.00000 2.01419 A7 1.95867 0.00000 0.00000 0.00000 0.00000 1.95868 A8 2.07674 0.00000 0.00000 0.00000 0.00000 2.07675 A9 1.89991 0.00000 0.00000 -0.00001 -0.00001 1.89991 A10 1.49214 0.00000 0.00000 0.00000 0.00000 1.49213 A11 1.96035 0.00000 0.00000 -0.00001 -0.00001 1.96034 A12 2.07126 0.00000 0.00000 0.00001 0.00001 2.07127 A13 1.99368 0.00000 0.00000 -0.00003 -0.00003 1.99365 A14 2.04079 0.00000 0.00000 0.00002 0.00002 2.04081 A15 1.88546 0.00000 0.00000 0.00001 0.00001 1.88547 A16 1.64983 0.00000 0.00000 -0.00001 -0.00001 1.64983 A17 2.39269 0.00000 0.00000 0.00005 0.00005 2.39274 A18 2.24066 0.00000 0.00000 -0.00004 -0.00004 2.24062 A19 2.21580 0.00000 0.00000 0.00000 0.00000 2.21580 A20 1.93515 0.00000 0.00000 0.00000 0.00000 1.93515 A21 2.13175 0.00000 0.00000 -0.00001 -0.00001 2.13174 A22 2.25871 0.00000 0.00000 0.00001 0.00001 2.25871 A23 1.89018 0.00000 0.00000 0.00001 0.00001 1.89019 A24 2.13275 0.00000 0.00000 -0.00001 -0.00001 2.13273 A25 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 A26 2.03867 0.00000 0.00000 -0.00001 -0.00001 2.03865 A27 1.78617 0.00000 0.00000 0.00000 0.00000 1.78618 A28 1.91935 0.00000 0.00000 0.00000 0.00000 1.91934 A29 1.90568 0.00000 0.00000 -0.00001 -0.00001 1.90567 A30 1.95690 0.00000 0.00000 0.00001 0.00001 1.95691 A31 1.95619 0.00000 0.00000 0.00001 0.00001 1.95621 A32 1.93373 0.00000 0.00000 -0.00001 -0.00001 1.93372 A33 1.92005 0.00000 0.00000 0.00002 0.00002 1.92007 A34 1.90419 0.00000 0.00000 -0.00003 -0.00003 1.90416 A35 1.78807 0.00000 0.00000 -0.00001 -0.00001 1.78806 A36 1.93402 0.00000 0.00000 0.00001 0.00001 1.93403 A37 1.95592 0.00000 0.00000 0.00000 0.00000 1.95592 A38 1.95586 0.00000 0.00000 0.00000 0.00000 1.95585 D1 0.00297 0.00000 0.00000 -0.00001 -0.00001 0.00296 D2 -1.95936 0.00000 0.00000 -0.00001 -0.00001 -1.95937 D3 2.09912 0.00000 0.00000 -0.00001 -0.00001 2.09911 D4 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12715 D5 1.19372 0.00000 0.00000 0.00000 0.00000 1.19371 D6 -1.03099 0.00000 0.00000 0.00000 0.00000 -1.03099 D7 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D8 -3.14090 0.00000 0.00000 0.00002 0.00002 -3.14088 D9 3.12520 0.00000 0.00000 0.00000 0.00000 3.12520 D10 -0.01263 0.00000 0.00000 0.00001 0.00001 -0.01262 D11 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00260 D12 -1.99876 0.00000 0.00000 0.00004 0.00004 -1.99871 D13 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 D14 1.99729 0.00000 0.00000 0.00002 0.00002 1.99730 D15 0.00114 0.00000 0.00000 0.00005 0.00005 0.00119 D16 -2.22050 0.00000 0.00000 0.00004 0.00004 -2.22046 D17 -2.03930 0.00000 0.00000 0.00001 0.00001 -2.03929 D18 2.24774 0.00000 0.00000 0.00004 0.00004 2.24778 D19 0.02609 0.00000 0.00000 0.00004 0.00004 0.02613 D20 0.34752 0.00000 0.00000 0.00008 0.00008 0.34760 D21 -2.85389 0.00000 0.00000 0.00008 0.00008 -2.85380 D22 2.08502 0.00000 0.00000 0.00008 0.00008 2.08510 D23 -1.11639 0.00000 0.00000 0.00009 0.00009 -1.11630 D24 -1.92484 0.00000 0.00000 0.00008 0.00008 -1.92476 D25 1.15693 0.00000 0.00000 0.00009 0.00009 1.15702 D26 0.00297 0.00000 0.00000 -0.00001 -0.00001 0.00296 D27 3.14129 0.00000 0.00000 -0.00002 -0.00002 3.14127 D28 1.96603 0.00000 0.00000 -0.00003 -0.00003 1.96600 D29 -1.17883 0.00000 0.00000 -0.00004 -0.00004 -1.17887 D30 -2.09122 0.00000 0.00000 -0.00002 -0.00002 -2.09124 D31 1.04710 0.00000 0.00000 -0.00003 -0.00003 1.04707 D32 2.08839 0.00000 0.00000 -0.00007 -0.00007 2.08832 D33 -1.08655 0.00000 0.00000 -0.00007 -0.00007 -1.08662 D34 -2.44570 0.00000 0.00000 -0.00005 -0.00005 -2.44575 D35 0.66254 0.00000 0.00000 -0.00005 -0.00005 0.66249 D36 -0.16812 0.00000 0.00000 -0.00006 -0.00006 -0.16818 D37 2.94012 0.00000 0.00000 -0.00006 -0.00006 2.94006 D38 -3.13811 0.00000 0.00000 0.00001 0.00001 -3.13810 D39 -0.02799 0.00000 0.00000 0.00001 0.00001 -0.02798 D40 -3.12580 0.00000 0.00000 0.00005 0.00005 -3.12575 D41 -0.03882 0.00000 0.00000 0.00006 0.00006 -0.03876 D42 -3.02924 0.00000 0.00000 0.00006 0.00006 -3.02918 D43 -0.94676 0.00000 0.00000 0.00007 0.00007 -0.94669 D44 1.17840 0.00000 0.00000 0.00005 0.00005 1.17845 D45 -0.92324 0.00000 0.00000 0.00047 0.00047 -0.92277 D46 1.20178 0.00000 0.00000 0.00047 0.00047 1.20225 D47 -3.00593 0.00000 0.00000 0.00045 0.00045 -3.00548 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-6.365746D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,8) 1.065 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5795 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1122 -DE/DX = 0.0 ! ! R6 R(2,10) 1.505 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5282 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1133 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0641 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2074 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3743 -DE/DX = 0.0 ! ! R13 R(10,12) 1.205 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3787 -DE/DX = 0.0 ! ! R15 R(13,15) 1.4539 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4528 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0956 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0941 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0946 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,4) 94.3831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 128.2213 -DE/DX = 0.0 ! ! A3 A(4,1,8) 137.3912 -DE/DX = 0.0 ! ! A4 A(1,2,3) 85.5949 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.397 -DE/DX = 0.0 ! ! A6 A(1,2,10) 115.4046 -DE/DX = 0.0 ! ! A7 A(3,2,5) 112.2238 -DE/DX = 0.0 ! ! A8 A(3,2,10) 118.9886 -DE/DX = 0.0 ! ! A9 A(5,2,10) 108.857 -DE/DX = 0.0 ! ! A10 A(2,3,4) 85.4931 -DE/DX = 0.0 ! ! A11 A(2,3,6) 112.3199 -DE/DX = 0.0 ! ! A12 A(2,3,9) 118.6747 -DE/DX = 0.0 ! ! A13 A(4,3,6) 114.2292 -DE/DX = 0.0 ! ! A14 A(4,3,9) 116.9286 -DE/DX = 0.0 ! ! A15 A(6,3,9) 108.029 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.5284 -DE/DX = 0.0 ! ! A17 A(1,4,7) 137.0909 -DE/DX = 0.0 ! ! A18 A(3,4,7) 128.3804 -DE/DX = 0.0 ! ! A19 A(3,9,11) 126.9561 -DE/DX = 0.0 ! ! A20 A(3,9,13) 110.8758 -DE/DX = 0.0 ! ! A21 A(11,9,13) 122.14 -DE/DX = 0.0 ! ! A22 A(2,10,12) 129.4143 -DE/DX = 0.0 ! ! A23 A(2,10,14) 108.2995 -DE/DX = 0.0 ! ! A24 A(12,10,14) 122.1973 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.5741 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.807 -DE/DX = 0.0 ! ! A27 A(13,15,16) 102.3402 -DE/DX = 0.0 ! ! A28 A(13,15,17) 109.9704 -DE/DX = 0.0 ! ! A29 A(13,15,18) 109.1876 -DE/DX = 0.0 ! ! A30 A(16,15,17) 112.1219 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0816 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.7946 -DE/DX = 0.0 ! ! A33 A(14,19,20) 110.0107 -DE/DX = 0.0 ! ! A34 A(14,19,21) 109.1023 -DE/DX = 0.0 ! ! A35 A(14,19,22) 102.4487 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.8114 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.0659 -DE/DX = 0.0 ! ! A38 A(21,19,22) 112.0623 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.1701 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -112.2628 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 120.2707 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -179.1721 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 68.395 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) -59.0716 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.1758 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) -179.9601 -DE/DX = 0.0 ! ! D9 D(8,1,4,3) 179.0608 -DE/DX = 0.0 ! ! D10 D(8,1,4,7) -0.7234 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.1494 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -114.5203 -DE/DX = 0.0 ! ! D13 D(1,2,3,9) 118.189 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 114.4361 -DE/DX = 0.0 ! ! D15 D(5,2,3,6) 0.0652 -DE/DX = 0.0 ! ! D16 D(5,2,3,9) -127.2255 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) -116.8434 -DE/DX = 0.0 ! ! D18 D(10,2,3,6) 128.7858 -DE/DX = 0.0 ! ! D19 D(10,2,3,9) 1.495 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) 19.9117 -DE/DX = 0.0 ! ! D21 D(1,2,10,14) -163.5158 -DE/DX = 0.0 ! ! D22 D(3,2,10,12) 119.4628 -DE/DX = 0.0 ! ! D23 D(3,2,10,14) -63.9646 -DE/DX = 0.0 ! ! D24 D(5,2,10,12) -110.2852 -DE/DX = 0.0 ! ! D25 D(5,2,10,14) 66.2873 -DE/DX = 0.0 ! ! D26 D(2,3,4,1) 0.1702 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 179.9828 -DE/DX = 0.0 ! ! D28 D(6,3,4,1) 112.6454 -DE/DX = 0.0 ! ! D29 D(6,3,4,7) -67.542 -DE/DX = 0.0 ! ! D30 D(9,3,4,1) -119.818 -DE/DX = 0.0 ! ! D31 D(9,3,4,7) 59.9946 -DE/DX = 0.0 ! ! D32 D(2,3,9,11) 119.6562 -DE/DX = 0.0 ! ! D33 D(2,3,9,13) -62.2549 -DE/DX = 0.0 ! ! D34 D(4,3,9,11) -140.1283 -DE/DX = 0.0 ! ! D35 D(4,3,9,13) 37.9606 -DE/DX = 0.0 ! ! D36 D(6,3,9,11) -9.6323 -DE/DX = 0.0 ! ! D37 D(6,3,9,13) 168.4566 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) -179.8005 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) -1.604 -DE/DX = 0.0 ! ! D40 D(2,10,14,19) -179.0954 -DE/DX = 0.0 ! ! D41 D(12,10,14,19) -2.2242 -DE/DX = 0.0 ! ! D42 D(9,13,15,16) -173.5628 -DE/DX = 0.0 ! ! D43 D(9,13,15,17) -54.2455 -DE/DX = 0.0 ! ! D44 D(9,13,15,18) 67.5175 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -52.8977 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) 68.8568 -DE/DX = 0.0 ! ! D47 D(10,14,19,22) -172.2272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H10O4|VHP115|14-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.25599179,-0.3550038806,-0.0098593879|C,1.77 27098501,-0.4385512931,0.1601571595|C,1.7475452133,1.1380806213,0.0687 574886|C,0.2355524583,0.9843606422,-0.0914045461|H,2.3064783336,-0.901 2455549,-0.6988813003|H,2.2670191063,1.5172494436,-0.8399385616|H,-0.4 965476795,1.7465571116,-0.2157118555|H,-0.4497618783,-1.1523919308,-0. 0297662078|C,2.2306856805,1.9385720019,1.2502814999|C,2.2449187931,-1. 0879089091,1.4330845889|O,3.1484854495,2.7228692945,1.2693061475|O,1.6 545056758,-1.8267423364,2.1797502157|O,1.4496529743,1.7001661005,2.355 7075041|O,3.571824765,-0.7626750671,1.6185778269|C,1.8053653429,2.4161 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:26:48 2017.