Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 23968. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\TS-bern y-correct-2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60087 2.08756 0.15624 C -1.73174 1.1134 -0.78191 C 0.35099 1.11398 -0.07322 C -0.39705 1.74257 0.87344 H -2.14383 3.01629 0.22327 H -1.78541 1.40368 -1.84851 H 0.84388 1.549 -0.95498 H -0.21307 1.82662 1.93348 C -2.17643 -0.29963 -0.65314 O -1.82499 -1.25511 -1.30601 O -3.19172 -0.37552 0.27535 C -3.73082 -1.69853 0.54768 H -3.09571 -2.16508 1.30862 H -4.73254 -1.47953 0.9312 H -3.76412 -2.30391 -0.36496 C 0.86922 -0.25334 0.22099 O 0.45843 -1.08195 1.00052 O 1.96878 -0.48207 -0.5754 C 2.58657 -1.79375 -0.48553 H 2.6657 -2.11084 0.55981 H 1.98105 -2.49915 -1.06312 H 3.56859 -1.63067 -0.94163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3588 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4431 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0779 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3605 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0999 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4915 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0792 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2094 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3779 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4544 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.2095 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3768 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4527 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 104.601 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 127.7456 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.5323 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 118.8189 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 130.5655 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 108.5558 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 128.4266 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 118.5121 calculate D2E/DX2 analytically ! ! A9 A(7,3,16) 111.4089 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 102.9033 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 127.717 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 128.738 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 128.1054 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 109.3328 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.2997 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.7055 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 107.6127 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 102.8734 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 110.9723 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 111.8602 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.1551 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 111.9949 calculate D2E/DX2 analytically ! ! A23 A(3,16,17) 129.5784 calculate D2E/DX2 analytically ! ! A24 A(3,16,18) 108.402 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 122.0194 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 116.9922 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 110.5597 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 108.3021 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 102.777 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 110.9201 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 112.0789 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.8612 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -122.9067 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 75.45 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 45.5009 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -116.1424 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 30.2255 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -141.1609 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -138.3691 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 50.2445 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -148.5275 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 37.3179 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 48.3938 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -125.7608 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 70.2581 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -118.4782 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,1) -125.75 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) 45.5137 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,17) 23.1383 calculate D2E/DX2 analytically ! ! D18 D(4,3,16,18) -157.0328 calculate D2E/DX2 analytically ! ! D19 D(7,3,16,17) -170.2797 calculate D2E/DX2 analytically ! ! D20 D(7,3,16,18) 9.5492 calculate D2E/DX2 analytically ! ! D21 D(2,9,11,12) -178.7968 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 6.6436 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) 85.1727 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -156.5797 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) -36.6432 calculate D2E/DX2 analytically ! ! D26 D(3,16,18,19) -177.1152 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 2.7293 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) -43.4516 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) 78.266 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) -163.2336 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600872 2.087562 0.156241 2 6 0 -1.731742 1.113396 -0.781914 3 6 0 0.350985 1.113978 -0.073221 4 6 0 -0.397048 1.742568 0.873439 5 1 0 -2.143828 3.016286 0.223271 6 1 0 -1.785411 1.403681 -1.848510 7 1 0 0.843879 1.549003 -0.954982 8 1 0 -0.213074 1.826622 1.933479 9 6 0 -2.176429 -0.299628 -0.653136 10 8 0 -1.824993 -1.255114 -1.306013 11 8 0 -3.191719 -0.375517 0.275354 12 6 0 -3.730824 -1.698531 0.547680 13 1 0 -3.095712 -2.165075 1.308617 14 1 0 -4.732543 -1.479528 0.931202 15 1 0 -3.764124 -2.303911 -0.364958 16 6 0 0.869217 -0.253337 0.220994 17 8 0 0.458430 -1.081949 1.000517 18 8 0 1.968784 -0.482070 -0.575397 19 6 0 2.586574 -1.793749 -0.485533 20 1 0 2.665702 -2.110837 0.559815 21 1 0 1.981049 -2.499151 -1.063118 22 1 0 3.568591 -1.630665 -0.941628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358772 0.000000 3 C 2.193231 2.200000 0.000000 4 C 1.443117 2.217534 1.360457 0.000000 5 H 1.077879 2.191165 3.151313 2.257502 0.000000 6 H 2.126211 1.106694 2.792806 3.074313 2.649761 7 H 2.738918 2.617925 1.099861 2.218218 3.530948 8 H 2.269944 3.191928 2.202923 1.079165 2.840409 9 C 2.585543 1.486932 2.953371 3.109211 3.429932 10 O 3.655394 2.427595 3.444888 3.971793 4.548101 11 O 2.934577 2.337993 3.858867 3.557271 3.550369 12 C 4.361699 3.697442 4.995687 4.802223 4.985308 13 H 4.652681 4.120571 4.953926 4.768841 5.378714 14 H 4.809580 4.320049 5.794601 5.402014 5.235929 15 H 4.923042 3.997801 5.357350 5.407848 5.592483 16 C 3.403724 3.104637 1.491535 2.452090 4.446221 17 O 3.872897 3.576794 2.446744 2.953962 4.916441 18 O 4.458783 4.035103 2.327407 3.556023 5.458017 19 C 5.745533 5.214133 3.690899 4.822276 6.783476 20 H 5.999423 5.615463 4.019711 4.932294 7.037914 21 H 5.946001 5.187908 4.085548 5.234289 7.006386 22 H 6.461724 5.970671 4.317428 5.513571 7.455393 6 7 8 9 10 6 H 0.000000 7 H 2.780769 0.000000 8 H 4.117592 3.088273 0.000000 9 C 2.117327 3.553984 3.881530 0.000000 10 O 2.713865 3.887052 4.752861 1.209426 0.000000 11 O 3.107096 4.637193 4.058463 1.377921 2.267675 12 C 4.376080 5.807958 5.169304 2.411438 2.695364 13 H 4.941696 5.868444 4.963235 2.858924 3.046153 14 H 4.972452 6.620134 5.688654 3.230481 3.675506 15 H 4.456733 6.035459 5.912196 2.573125 2.397037 16 C 3.751747 2.152206 2.903479 3.168943 3.254854 17 O 4.396605 3.300675 3.127479 3.207659 3.250245 18 O 4.389859 2.352606 4.047842 4.149954 3.940069 19 C 5.585295 3.798863 5.176556 4.994666 4.519429 20 H 6.161515 4.359825 5.067335 5.310175 4.937602 21 H 5.480434 4.206233 5.701410 4.721293 4.011556 22 H 6.220533 4.187424 5.875378 5.904248 5.418908 11 12 13 14 15 11 O 0.000000 12 C 1.454359 0.000000 13 H 2.068663 1.095471 0.000000 14 H 2.005771 1.094757 1.814286 0.000000 15 H 2.111006 1.095674 1.807458 1.815894 0.000000 16 C 4.063137 4.832772 4.534129 5.778205 5.100592 17 O 3.787941 4.258531 3.728272 5.206638 4.603007 18 O 5.231245 5.935201 5.659606 6.940645 6.019105 19 C 5.998250 6.402040 5.970363 7.461592 6.372297 20 H 6.115687 6.409812 5.810124 7.434414 6.498857 21 H 5.749683 5.988419 5.613398 7.077377 5.790731 22 H 6.982710 7.450108 7.054228 8.511120 7.386103 16 17 18 19 20 16 C 0.000000 17 O 1.209546 0.000000 18 O 1.376810 2.263742 0.000000 19 C 2.412751 2.691468 1.452667 0.000000 20 H 2.606236 2.474849 2.104110 1.095244 0.000000 21 H 2.815812 2.930089 2.075244 1.094466 1.803732 22 H 3.245820 3.707576 2.003192 1.094978 1.816619 21 22 21 H 0.000000 22 H 1.813647 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 -1.121511 2.200890 -0.006002 2 6 0 -1.122338 1.144072 -0.860049 3 6 0 0.919104 1.400570 -0.081125 4 6 0 0.076674 2.032148 0.780423 5 1 0 -1.749314 3.076444 -0.039047 6 1 0 -1.156165 1.338255 -1.949049 7 1 0 1.407864 1.805405 -0.979410 8 1 0 0.206274 2.221102 1.834983 9 6 0 -1.441407 -0.289045 -0.624811 10 8 0 -0.976412 -1.257989 -1.179461 11 8 0 -2.484677 -0.383123 0.270401 12 6 0 -2.912092 -1.723936 0.637412 13 1 0 -2.270514 -2.063408 1.457896 14 1 0 -3.945233 -1.569515 0.964926 15 1 0 -2.850592 -2.403554 -0.219815 16 6 0 1.546723 0.117626 0.348789 17 8 0 1.179971 -0.678401 1.182356 18 8 0 2.695927 -0.071535 -0.385483 19 6 0 3.426343 -1.306866 -0.160345 20 1 0 3.488862 -1.526998 0.910726 21 1 0 2.913199 -2.111960 -0.695475 22 1 0 4.408160 -1.090143 -0.593985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3724873 0.6703926 0.5348645 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 423.5651243580 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) = -0.124967479231 A.U. after 19 cycles NFock= 18 Conv=0.26D-08 -V/T= 0.9968 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 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= 66 RMS=1.44D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=3.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.28D-04 Max=9.51D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.74D-04 Max=2.81D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.69D-05 Max=5.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.06D-06 Max=9.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.54D-06 Max=1.55D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.33D-07 Max=5.87D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 38 RMS=8.36D-08 Max=1.34D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 6 RMS=1.67D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.73D-09 Max=1.99D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.18201 -1.17769 -1.12611 -1.11942 -1.11482 Alpha occ. eigenvalues -- -0.99707 -0.96333 -0.91130 -0.86611 -0.80020 Alpha occ. eigenvalues -- -0.75185 -0.70510 -0.65676 -0.64126 -0.63352 Alpha occ. eigenvalues -- -0.61636 -0.60763 -0.59795 -0.58632 -0.55103 Alpha occ. eigenvalues -- -0.53575 -0.52725 -0.52263 -0.51785 -0.50500 Alpha occ. eigenvalues -- -0.47821 -0.47695 -0.41791 -0.41492 -0.41261 Alpha occ. eigenvalues -- -0.40762 -0.37330 -0.36646 Alpha virt. eigenvalues -- -0.05380 -0.00950 0.03121 0.04058 0.04821 Alpha virt. eigenvalues -- 0.05375 0.10620 0.11070 0.12850 0.13030 Alpha virt. eigenvalues -- 0.13793 0.15560 0.16305 0.17149 0.17896 Alpha virt. eigenvalues -- 0.18474 0.18833 0.19577 0.19589 0.19680 Alpha virt. eigenvalues -- 0.19731 0.19964 0.20611 0.21151 0.21170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.090847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249927 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.217371 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112849 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834826 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816103 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.798710 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825155 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.364429 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.508565 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.416002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.180313 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846602 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845766 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843286 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.398788 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.495991 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.435296 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.176901 0.000000 0.000000 0.000000 20 H 0.000000 0.847624 0.000000 0.000000 21 H 0.000000 0.000000 0.848808 0.000000 22 H 0.000000 0.000000 0.000000 0.845839 Mulliken charges: 1 1 C -0.090847 2 C -0.249927 3 C -0.217371 4 C -0.112849 5 H 0.165174 6 H 0.183897 7 H 0.201290 8 H 0.174845 9 C 0.635571 10 O -0.508565 11 O -0.416002 12 C -0.180313 13 H 0.153398 14 H 0.154234 15 H 0.156714 16 C 0.601212 17 O -0.495991 18 O -0.435296 19 C -0.176901 20 H 0.152376 21 H 0.151192 22 H 0.154161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074327 2 C -0.066031 3 C -0.016081 4 C 0.061996 9 C 0.635571 10 O -0.508565 11 O -0.416002 12 C 0.284032 16 C 0.601212 17 O -0.495991 18 O -0.435296 19 C 0.280828 APT charges: 1 1 C -0.090847 2 C -0.249927 3 C -0.217371 4 C -0.112849 5 H 0.165174 6 H 0.183897 7 H 0.201290 8 H 0.174845 9 C 0.635571 10 O -0.508565 11 O -0.416002 12 C -0.180313 13 H 0.153398 14 H 0.154234 15 H 0.156714 16 C 0.601212 17 O -0.495991 18 O -0.435296 19 C -0.176901 20 H 0.152376 21 H 0.151192 22 H 0.154161 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.074327 2 C -0.066031 3 C -0.016081 4 C 0.061996 9 C 0.635571 10 O -0.508565 11 O -0.416002 12 C 0.284032 16 C 0.601212 17 O -0.495991 18 O -0.435296 19 C 0.280828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1445 Y= 1.9071 Z= -0.1758 Tot= 1.9206 N-N= 4.235651243580D+02 E-N=-7.627271544403D+02 KE=-3.952839021229D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.186 -8.855 64.442 -11.116 4.986 58.393 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027964021 0.033577106 0.048206939 2 6 -0.001571163 -0.025617742 -0.052303143 3 6 0.025020476 -0.045267844 -0.025691390 4 6 -0.050242824 0.029966422 0.022475606 5 1 0.000272051 0.001101176 -0.001159305 6 1 -0.012252786 0.002672291 -0.000565068 7 1 -0.015230452 0.001755597 -0.002490024 8 1 -0.001399386 -0.002362484 -0.000017643 9 6 0.011458423 -0.000384721 0.006567514 10 8 -0.000748264 0.000884300 -0.000695690 11 8 0.003046288 0.002999690 -0.000257968 12 6 -0.000316461 -0.000106208 -0.000387421 13 1 0.000259713 -0.000046751 -0.000387636 14 1 0.000035859 0.000087328 -0.000077539 15 1 0.000145449 -0.000171587 0.000060276 16 6 0.012909475 -0.000105713 0.009840138 17 8 0.000242812 0.001762041 -0.001526885 18 8 0.000645248 -0.000388487 -0.000831150 19 6 0.000367275 -0.000142387 -0.000874385 20 1 -0.000195990 0.000085436 -0.000045347 21 1 -0.000331836 -0.000244682 0.000047806 22 1 -0.000077927 -0.000052779 0.000112314 ------------------------------------------------------------------- Cartesian Forces: Max 0.052303143 RMS 0.015455763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047452706 RMS 0.009497650 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.34717 0.00031 0.00038 0.00094 0.00278 Eigenvalues --- 0.01111 0.01457 0.01581 0.01666 0.02317 Eigenvalues --- 0.02973 0.04293 0.04963 0.05110 0.05587 Eigenvalues --- 0.06011 0.06020 0.06053 0.06054 0.08957 Eigenvalues --- 0.09073 0.09474 0.10294 0.10930 0.11348 Eigenvalues --- 0.11458 0.11904 0.12969 0.13806 0.14244 Eigenvalues --- 0.14309 0.14524 0.14935 0.14971 0.17207 Eigenvalues --- 0.17941 0.19221 0.21505 0.21874 0.25878 Eigenvalues --- 0.25907 0.26218 0.26250 0.26365 0.26622 Eigenvalues --- 0.26686 0.27680 0.27707 0.28430 0.35882 Eigenvalues --- 0.36014 0.37097 0.38894 0.40742 0.50581 Eigenvalues --- 0.50946 0.72288 0.80541 0.90846 0.91171 Eigenvectors required to have negative eigenvalues: A10 A1 R2 D5 D2 1 0.42263 0.41663 0.33837 0.28246 -0.25391 A11 A3 R6 R1 D13 1 -0.23666 -0.22085 -0.20896 -0.20809 -0.17810 RFO step: Lambda0=5.395814985D-04 Lambda=-3.62965367D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.23624194 RMS(Int)= 0.01010802 Iteration 2 RMS(Cart)= 0.03148875 RMS(Int)= 0.00015947 Iteration 3 RMS(Cart)= 0.00025574 RMS(Int)= 0.00009733 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56771 0.04728 0.00000 0.07409 0.07409 2.64179 R2 2.72710 -0.01952 0.00000 -0.07704 -0.07704 2.65006 R3 2.03690 0.00074 0.00000 0.00216 0.00216 2.03906 R4 2.09135 0.00184 0.00000 -0.01550 -0.01550 2.07585 R5 2.80989 -0.00683 0.00000 -0.01341 -0.01341 2.79648 R6 2.57089 0.04745 0.00000 0.07138 0.07138 2.64227 R7 2.07844 -0.00413 0.00000 -0.01474 -0.01474 2.06369 R8 2.81859 0.00520 0.00000 -0.00890 -0.00890 2.80969 R9 2.03933 -0.00044 0.00000 0.00129 0.00129 2.04062 R10 2.28548 -0.00054 0.00000 0.00160 0.00160 2.28709 R11 2.60389 -0.00320 0.00000 -0.00663 -0.00663 2.59727 R12 2.74834 0.00002 0.00000 0.00171 0.00171 2.75005 R13 2.07014 -0.00010 0.00000 0.00066 0.00066 2.07080 R14 2.06879 -0.00004 0.00000 -0.00076 -0.00076 2.06803 R15 2.07052 0.00004 0.00000 -0.00016 -0.00016 2.07037 R16 2.28571 -0.00227 0.00000 -0.00078 -0.00078 2.28493 R17 2.60179 0.00137 0.00000 -0.00005 -0.00005 2.60174 R18 2.74514 0.00017 0.00000 0.00062 0.00062 2.74577 R19 2.06971 -0.00008 0.00000 -0.00019 -0.00019 2.06952 R20 2.06824 0.00032 0.00000 0.00111 0.00111 2.06935 R21 2.06921 -0.00012 0.00000 -0.00047 -0.00047 2.06874 A1 1.82563 0.00748 0.00000 0.02066 0.02058 1.84622 A2 2.22958 -0.00789 0.00000 -0.03811 -0.03826 2.19132 A3 2.20840 0.00038 0.00000 0.02160 0.02160 2.23001 A4 2.07378 0.00158 0.00000 0.02128 0.02139 2.09517 A5 2.27880 -0.00708 0.00000 -0.07755 -0.07747 2.20133 A6 1.89466 0.00518 0.00000 0.05858 0.05864 1.95330 A7 2.24147 -0.00805 0.00000 -0.07314 -0.07314 2.16833 A8 2.06843 0.00383 0.00000 0.02421 0.02423 2.09266 A9 1.94445 0.00360 0.00000 0.04786 0.04789 1.99235 A10 1.79600 0.00930 0.00000 0.03546 0.03546 1.83146 A11 2.22908 -0.00172 0.00000 0.00770 0.00772 2.23680 A12 2.24690 -0.00757 0.00000 -0.04279 -0.04280 2.20410 A13 2.23586 0.00104 0.00000 0.00098 0.00091 2.23677 A14 1.90822 -0.00317 0.00000 -0.00316 -0.00323 1.90498 A15 2.13453 0.00210 0.00000 0.00418 0.00411 2.13864 A16 2.03690 -0.00194 0.00000 -0.00157 -0.00157 2.03532 A17 1.87820 -0.00023 0.00000 -0.00183 -0.00183 1.87636 A18 1.79548 -0.00002 0.00000 0.00094 0.00094 1.79642 A19 1.93683 0.00012 0.00000 -0.00042 -0.00042 1.93641 A20 1.95233 0.00033 0.00000 0.00269 0.00269 1.95502 A21 1.94002 -0.00029 0.00000 -0.00245 -0.00245 1.93757 A22 1.95468 0.00010 0.00000 0.00120 0.00120 1.95588 A23 2.26157 -0.00077 0.00000 -0.00410 -0.00413 2.25744 A24 1.89197 0.00039 0.00000 0.00074 0.00070 1.89268 A25 2.12964 0.00037 0.00000 0.00333 0.00329 2.13294 A26 2.04190 0.00014 0.00000 -0.00099 -0.00099 2.04090 A27 1.92963 -0.00032 0.00000 -0.00038 -0.00038 1.92925 A28 1.89023 -0.00003 0.00000 -0.00135 -0.00135 1.88887 A29 1.79380 0.00022 0.00000 0.00057 0.00057 1.79437 A30 1.93592 -0.00012 0.00000 -0.00039 -0.00039 1.93553 A31 1.95615 0.00009 0.00000 0.00059 0.00059 1.95674 A32 1.95235 0.00018 0.00000 0.00094 0.00094 1.95328 D1 -2.14513 -0.01286 0.00000 -0.16825 -0.16791 -2.31304 D2 1.31685 -0.01258 0.00000 -0.19078 -0.19056 1.12629 D3 0.79414 -0.01255 0.00000 -0.14281 -0.14302 0.65112 D4 -2.02707 -0.01227 0.00000 -0.16533 -0.16567 -2.19273 D5 0.52753 -0.01304 0.00000 -0.12703 -0.12668 0.40085 D6 -2.46372 -0.01260 0.00000 -0.12582 -0.12562 -2.58934 D7 -2.41500 -0.01205 0.00000 -0.14287 -0.14307 -2.55807 D8 0.87693 -0.01162 0.00000 -0.14166 -0.14201 0.73492 D9 -2.59229 -0.00157 0.00000 0.00295 0.00287 -2.58942 D10 0.65132 -0.00134 0.00000 -0.01948 -0.01955 0.63177 D11 0.84463 -0.00104 0.00000 -0.01528 -0.01520 0.82943 D12 -2.19494 -0.00081 0.00000 -0.03771 -0.03763 -2.23257 D13 1.22624 -0.01294 0.00000 -0.17012 -0.16998 1.05625 D14 -2.06784 -0.01265 0.00000 -0.16515 -0.16517 -2.23300 D15 -2.19475 -0.01515 0.00000 -0.16626 -0.16625 -2.36100 D16 0.79436 -0.01487 0.00000 -0.16130 -0.16143 0.63293 D17 0.40384 0.00211 0.00000 0.01410 0.01402 0.41786 D18 -2.74074 0.00017 0.00000 -0.00051 -0.00056 -2.74130 D19 -2.97194 -0.00159 0.00000 -0.00102 -0.00097 -2.97291 D20 0.16666 -0.00353 0.00000 -0.01563 -0.01555 0.15111 D21 -3.12059 -0.00064 0.00000 0.01194 0.01196 -3.10863 D22 0.11595 -0.00037 0.00000 -0.00875 -0.00876 0.10719 D23 1.48654 -0.00036 0.00000 -0.00584 -0.00584 1.48071 D24 -2.73283 -0.00009 0.00000 -0.00313 -0.00313 -2.73596 D25 -0.63955 0.00007 0.00000 -0.00138 -0.00138 -0.64092 D26 -3.09124 0.00179 0.00000 0.01827 0.01830 -3.07295 D27 0.04763 0.00003 0.00000 0.00498 0.00495 0.05258 D28 -0.75837 0.00010 0.00000 0.00018 0.00018 -0.75820 D29 1.36600 -0.00027 0.00000 -0.00141 -0.00141 1.36459 D30 -2.84896 0.00003 0.00000 -0.00065 -0.00065 -2.84962 Item Value Threshold Converged? Maximum Force 0.047453 0.000450 NO RMS Force 0.009498 0.000300 NO Maximum Displacement 0.926197 0.001800 NO RMS Displacement 0.251607 0.001200 NO Predicted change in Energy=-2.399962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648407 2.184849 0.165354 2 6 0 -1.821267 1.300622 -0.903572 3 6 0 0.205413 0.987209 -0.082303 4 6 0 -0.516085 1.730583 0.856785 5 1 0 -2.175568 3.116599 0.300398 6 1 0 -1.998659 1.689203 -1.915609 7 1 0 0.602479 1.394579 -1.014495 8 1 0 -0.308437 1.798196 1.914320 9 6 0 -2.143302 -0.140085 -0.800775 10 8 0 -1.814149 -1.034896 -1.546253 11 8 0 -2.995833 -0.336948 0.259154 12 6 0 -3.386099 -1.711427 0.535359 13 1 0 -2.605589 -2.155933 1.163090 14 1 0 -4.330129 -1.593894 1.076290 15 1 0 -3.512179 -2.277176 -0.394346 16 6 0 0.776808 -0.331892 0.297337 17 8 0 0.431273 -1.094478 1.169732 18 8 0 1.823881 -0.613447 -0.551131 19 6 0 2.464122 -1.908898 -0.399157 20 1 0 2.616441 -2.140253 0.660377 21 1 0 1.829154 -2.662797 -0.876223 22 1 0 3.411025 -1.775680 -0.932133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397977 0.000000 3 C 2.220883 2.209104 0.000000 4 C 1.402351 2.233209 1.398230 0.000000 5 H 1.079024 2.207452 3.217115 2.232598 0.000000 6 H 2.167659 1.098490 2.951565 3.144186 2.641863 7 H 2.661402 2.428101 1.092059 2.205849 3.523045 8 H 2.236941 3.236781 2.215456 1.079847 2.798055 9 C 2.565861 1.479835 2.702490 2.982405 3.437967 10 O 3.650182 2.422341 3.211026 3.886828 4.558032 11 O 2.860737 2.326623 3.481085 3.283442 3.549862 12 C 4.282224 3.686688 4.534655 4.493075 4.983014 13 H 4.555663 4.102930 4.396826 4.423218 5.359921 14 H 4.722323 4.311899 5.345612 5.064312 5.237641 15 H 4.867913 3.989879 4.957223 5.157910 5.600179 16 C 3.497581 3.295038 1.486824 2.497670 4.539672 17 O 4.010964 3.887034 2.439678 2.996063 5.028373 18 O 4.516702 4.132188 2.324078 3.598908 5.534793 19 C 5.830123 5.377733 3.686408 4.868762 6.875444 20 H 6.094300 5.829135 4.018165 4.983439 7.122319 21 H 6.056235 5.388415 4.073008 5.273068 7.129071 22 H 6.518291 6.069706 4.316447 5.560242 7.527519 6 7 8 9 10 6 H 0.000000 7 H 2.768524 0.000000 8 H 4.187730 3.093644 0.000000 9 C 2.147107 3.152805 3.807283 0.000000 10 O 2.755211 3.467738 4.719020 1.210275 0.000000 11 O 3.135162 4.191445 3.810578 1.374414 2.267819 12 C 4.415486 5.287539 4.867339 2.408094 2.694778 13 H 4.963046 5.257348 4.634263 2.852038 3.037045 14 H 5.016566 6.134572 5.327530 3.227871 3.677005 15 H 4.509672 5.549484 5.674729 2.570246 2.398636 16 C 4.084749 2.175315 2.886116 3.125649 3.256700 17 O 4.813811 3.315955 3.077198 3.379675 3.524492 18 O 4.666456 2.395557 4.054781 4.003115 3.795148 19 C 5.929787 3.841525 5.175115 4.951601 4.514788 20 H 6.526836 4.399577 5.063464 5.365705 5.071603 21 H 5.888326 4.241008 5.679514 4.706397 4.046314 22 H 6.499024 4.236184 5.891459 5.791629 5.313036 11 12 13 14 15 11 O 0.000000 12 C 1.455263 0.000000 13 H 2.068356 1.095822 0.000000 14 H 2.006981 1.094356 1.815891 0.000000 15 H 2.111435 1.095590 1.806159 1.816229 0.000000 16 C 3.772837 4.391989 3.939196 5.317916 4.760038 17 O 3.626025 3.918595 3.217028 4.788434 4.404081 18 O 4.895166 5.434143 4.993799 6.440622 5.591611 19 C 5.719747 5.927681 5.310708 6.959743 5.987639 20 H 5.908511 6.019136 5.246195 6.980425 6.220223 21 H 5.475322 5.486030 4.907408 6.549170 5.376871 22 H 6.673600 6.954031 6.382335 7.999518 6.962145 16 17 18 19 20 16 C 0.000000 17 O 1.209134 0.000000 18 O 1.376783 2.265417 0.000000 19 C 2.412278 2.693913 1.452997 0.000000 20 H 2.605037 2.475489 2.104053 1.095143 0.000000 21 H 2.813858 2.932512 2.074982 1.095053 1.803888 22 H 3.245800 3.709554 2.003740 1.094731 1.816692 21 22 21 H 0.000000 22 H 1.814503 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 -1.473213 2.092138 0.137074 2 6 0 -1.430413 1.139849 -0.885498 3 6 0 0.610108 1.349813 -0.065540 4 6 0 -0.268853 1.949958 0.841270 5 1 0 -2.204033 2.880525 0.230030 6 1 0 -1.689660 1.425310 -1.914081 7 1 0 0.904703 1.791677 -1.019774 8 1 0 -0.086967 2.116823 1.892528 9 6 0 -1.407293 -0.329261 -0.709167 10 8 0 -0.875198 -1.158452 -1.412077 11 8 0 -2.194437 -0.666727 0.365791 12 6 0 -2.253826 -2.078820 0.712572 13 1 0 -1.393564 -2.296871 1.355402 14 1 0 -3.201333 -2.158226 1.254365 15 1 0 -2.240514 -2.703982 -0.187046 16 6 0 1.472399 0.221269 0.374333 17 8 0 1.311150 -0.556476 1.285989 18 8 0 2.559647 0.150141 -0.467312 19 6 0 3.484258 -0.950706 -0.256525 20 1 0 3.682199 -1.086980 0.811926 21 1 0 3.044935 -1.854876 -0.690820 22 1 0 4.375934 -0.626736 -0.802780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3128529 0.7092828 0.5762535 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 426.3676570707 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997490 -0.021506 -0.016496 -0.065408 Ang= -8.12 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) = -0.148928006085 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9962 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 0.004008057 0.009981560 -0.000185382 2 6 -0.004607035 0.002403241 -0.011593331 3 6 0.006945910 -0.011361669 0.002546296 4 6 -0.004723770 -0.002213778 0.007839683 5 1 0.000200070 0.000451928 -0.000250793 6 1 -0.005656215 0.000395393 0.001132468 7 1 -0.006052098 -0.000303704 -0.002606729 8 1 -0.000716923 -0.001008602 0.000418780 9 6 0.005502691 -0.000883372 -0.000058113 10 8 -0.000828931 -0.000412655 -0.000603269 11 8 0.000032780 0.000176914 0.000715011 12 6 0.000001183 -0.000105324 0.000127033 13 1 0.000173195 -0.000035939 -0.000045111 14 1 0.000055573 0.000058076 0.000008176 15 1 0.000004489 0.000005748 -0.000001683 16 6 0.005436287 0.002870764 0.002693148 17 8 0.000187453 0.000048277 0.000062093 18 8 0.000250065 0.000089610 0.000041352 19 6 -0.000136637 -0.000155829 -0.000272974 20 1 -0.000022161 0.000003521 0.000000633 21 1 -0.000034447 -0.000007529 0.000031700 22 1 -0.000019535 0.000003371 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.011593331 RMS 0.003272396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014746543 RMS 0.003809909 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.35545 0.00031 0.00038 0.00093 0.00276 Eigenvalues --- 0.01094 0.01456 0.01581 0.01667 0.02315 Eigenvalues --- 0.02881 0.04529 0.04974 0.05132 0.06011 Eigenvalues --- 0.06019 0.06044 0.06053 0.06502 0.09002 Eigenvalues --- 0.09093 0.09451 0.10168 0.10931 0.11348 Eigenvalues --- 0.11454 0.12174 0.12970 0.13858 0.14242 Eigenvalues --- 0.14312 0.14518 0.14935 0.14972 0.17206 Eigenvalues --- 0.17941 0.19257 0.21505 0.21874 0.25878 Eigenvalues --- 0.25907 0.26221 0.26253 0.26407 0.26620 Eigenvalues --- 0.26691 0.27680 0.27707 0.28436 0.35880 Eigenvalues --- 0.36015 0.37089 0.38900 0.40742 0.50582 Eigenvalues --- 0.50947 0.72290 0.80024 0.90846 0.91172 Eigenvectors required to have negative eigenvalues: A10 A1 R2 D2 D5 1 0.42276 0.41421 0.32746 -0.27613 0.26219 A11 A3 R6 D13 R1 1 -0.23212 -0.21602 -0.19964 -0.19871 -0.19817 RFO step: Lambda0=1.572558291D-03 Lambda=-6.04560377D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16017444 RMS(Int)= 0.00421286 Iteration 2 RMS(Cart)= 0.00856164 RMS(Int)= 0.00016450 Iteration 3 RMS(Cart)= 0.00002785 RMS(Int)= 0.00016404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64179 0.00753 0.00000 0.03426 0.03426 2.67605 R2 2.65006 0.01010 0.00000 -0.02609 -0.02609 2.62397 R3 2.03906 0.00026 0.00000 -0.00345 -0.00345 2.03561 R4 2.07585 0.00001 0.00000 -0.00524 -0.00524 2.07061 R5 2.79648 0.00010 0.00000 0.00453 0.00453 2.80102 R6 2.64227 0.00639 0.00000 0.03142 0.03142 2.67369 R7 2.06369 -0.00009 0.00000 0.00325 0.00325 2.06694 R8 2.80969 0.00030 0.00000 0.00026 0.00026 2.80995 R9 2.04062 0.00021 0.00000 -0.00258 -0.00258 2.03804 R10 2.28709 0.00045 0.00000 0.00169 0.00169 2.28878 R11 2.59727 0.00044 0.00000 -0.00109 -0.00109 2.59617 R12 2.75005 0.00003 0.00000 0.00044 0.00044 2.75049 R13 2.07080 0.00011 0.00000 0.00132 0.00132 2.07212 R14 2.06803 -0.00004 0.00000 -0.00028 -0.00028 2.06775 R15 2.07037 0.00000 0.00000 -0.00045 -0.00045 2.06991 R16 2.28493 -0.00004 0.00000 0.00021 0.00021 2.28514 R17 2.60174 0.00016 0.00000 -0.00084 -0.00084 2.60091 R18 2.74577 0.00002 0.00000 0.00011 0.00011 2.74588 R19 2.06952 0.00000 0.00000 -0.00002 -0.00002 2.06950 R20 2.06935 0.00001 0.00000 -0.00015 -0.00015 2.06920 R21 2.06874 -0.00002 0.00000 0.00024 0.00024 2.06898 A1 1.84622 0.01475 0.00000 -0.01586 -0.01605 1.83016 A2 2.19132 -0.00831 0.00000 0.00666 0.00646 2.19778 A3 2.23001 -0.00589 0.00000 0.01522 0.01504 2.24505 A4 2.09517 -0.00055 0.00000 -0.00119 -0.00156 2.09362 A5 2.20133 -0.00044 0.00000 -0.02377 -0.02416 2.17717 A6 1.95330 0.00091 0.00000 0.01306 0.01264 1.96593 A7 2.16833 -0.00145 0.00000 -0.01982 -0.02033 2.14799 A8 2.09266 0.00021 0.00000 -0.00112 -0.00172 2.09094 A9 1.99235 0.00093 0.00000 0.00641 0.00572 1.99807 A10 1.83146 0.01350 0.00000 -0.01368 -0.01375 1.81771 A11 2.23680 -0.00548 0.00000 0.01382 0.01376 2.25056 A12 2.20410 -0.00756 0.00000 0.00282 0.00275 2.20685 A13 2.23677 0.00068 0.00000 -0.00732 -0.00741 2.22936 A14 1.90498 -0.00056 0.00000 0.01006 0.00998 1.91496 A15 2.13864 -0.00010 0.00000 -0.00107 -0.00115 2.13749 A16 2.03532 -0.00022 0.00000 0.00098 0.00098 2.03630 A17 1.87636 -0.00009 0.00000 -0.00140 -0.00140 1.87496 A18 1.79642 -0.00005 0.00000 -0.00061 -0.00061 1.79581 A19 1.93641 0.00000 0.00000 -0.00055 -0.00055 1.93586 A20 1.95502 0.00010 0.00000 0.00026 0.00026 1.95528 A21 1.93757 -0.00002 0.00000 0.00125 0.00125 1.93882 A22 1.95588 0.00006 0.00000 0.00078 0.00078 1.95666 A23 2.25744 0.00016 0.00000 0.00438 0.00437 2.26181 A24 1.89268 -0.00013 0.00000 -0.00349 -0.00351 1.88917 A25 2.13294 -0.00004 0.00000 -0.00074 -0.00075 2.13219 A26 2.04090 -0.00002 0.00000 0.00135 0.00135 2.04225 A27 1.92925 -0.00003 0.00000 0.00044 0.00044 1.92970 A28 1.88887 -0.00002 0.00000 -0.00075 -0.00075 1.88813 A29 1.79437 0.00001 0.00000 -0.00018 -0.00018 1.79419 A30 1.93553 -0.00002 0.00000 0.00103 0.00103 1.93656 A31 1.95674 0.00002 0.00000 -0.00012 -0.00012 1.95662 A32 1.95328 0.00003 0.00000 -0.00054 -0.00054 1.95274 D1 -2.31304 -0.00737 0.00000 -0.07673 -0.07658 -2.38962 D2 1.12629 -0.00716 0.00000 -0.02719 -0.02724 1.09905 D3 0.65112 -0.00456 0.00000 -0.04172 -0.04166 0.60946 D4 -2.19273 -0.00436 0.00000 0.00783 0.00768 -2.18506 D5 0.40085 -0.00047 0.00000 -0.10773 -0.10762 0.29323 D6 -2.58934 -0.00335 0.00000 -0.12802 -0.12800 -2.71734 D7 -2.55807 -0.00311 0.00000 -0.14250 -0.14252 -2.70059 D8 0.73492 -0.00599 0.00000 -0.16279 -0.16289 0.57203 D9 -2.58942 -0.00100 0.00000 -0.09271 -0.09278 -2.68221 D10 0.63177 -0.00130 0.00000 -0.11648 -0.11652 0.51525 D11 0.82943 -0.00061 0.00000 -0.04507 -0.04504 0.78439 D12 -2.23257 -0.00091 0.00000 -0.06884 -0.06877 -2.30134 D13 1.05625 -0.00773 0.00000 -0.03310 -0.03333 1.02292 D14 -2.23300 -0.00474 0.00000 -0.01201 -0.01232 -2.24532 D15 -2.36100 -0.00899 0.00000 -0.09777 -0.09746 -2.45846 D16 0.63293 -0.00600 0.00000 -0.07668 -0.07645 0.55648 D17 0.41786 0.00071 0.00000 0.05607 0.05626 0.47412 D18 -2.74130 0.00036 0.00000 0.06603 0.06624 -2.67507 D19 -2.97291 -0.00078 0.00000 -0.00627 -0.00648 -2.97939 D20 0.15111 -0.00113 0.00000 0.00369 0.00350 0.15461 D21 -3.10863 0.00042 0.00000 0.04574 0.04578 -3.06285 D22 0.10719 0.00010 0.00000 0.02395 0.02391 0.13110 D23 1.48071 -0.00015 0.00000 -0.01480 -0.01480 1.46590 D24 -2.73596 -0.00011 0.00000 -0.01540 -0.01540 -2.75136 D25 -0.64092 -0.00007 0.00000 -0.01511 -0.01511 -0.65603 D26 -3.07295 0.00058 0.00000 -0.00200 -0.00199 -3.07493 D27 0.05258 0.00026 0.00000 0.00717 0.00716 0.05974 D28 -0.75820 0.00000 0.00000 -0.00005 -0.00005 -0.75825 D29 1.36459 -0.00005 0.00000 0.00101 0.00101 1.36560 D30 -2.84962 -0.00002 0.00000 -0.00002 -0.00002 -2.84964 Item Value Threshold Converged? Maximum Force 0.014747 0.000450 NO RMS Force 0.003810 0.000300 NO Maximum Displacement 0.608705 0.001800 NO RMS Displacement 0.162247 0.001200 NO Predicted change in Energy=-2.658206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670311 2.241666 0.176448 2 6 0 -1.821463 1.396350 -0.949585 3 6 0 0.075531 0.912180 -0.096940 4 6 0 -0.568416 1.737771 0.854665 5 1 0 -2.212969 3.154085 0.359138 6 1 0 -2.040261 1.828276 -1.932523 7 1 0 0.438153 1.282406 -1.060160 8 1 0 -0.314199 1.830654 1.898634 9 6 0 -2.124043 -0.053149 -0.883145 10 8 0 -1.849576 -0.905767 -1.698400 11 8 0 -2.855616 -0.322597 0.248061 12 6 0 -3.150665 -1.722209 0.517329 13 1 0 -2.283477 -2.146507 1.037241 14 1 0 -4.030574 -1.665942 1.165310 15 1 0 -3.356998 -2.264150 -0.411928 16 6 0 0.671677 -0.381423 0.329981 17 8 0 0.367169 -1.103747 1.250738 18 8 0 1.698626 -0.688331 -0.533441 19 6 0 2.363294 -1.966007 -0.340738 20 1 0 2.549330 -2.146201 0.723328 21 1 0 1.727076 -2.749572 -0.765261 22 1 0 3.292604 -1.843749 -0.906553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416106 0.000000 3 C 2.211387 2.135418 0.000000 4 C 1.388545 2.223064 1.414856 0.000000 5 H 1.077201 2.226133 3.235950 2.226217 0.000000 6 H 2.180714 1.095719 2.947062 3.153242 2.653169 7 H 2.625833 2.265187 1.093780 2.210677 3.542038 8 H 2.230222 3.251587 2.231097 1.078483 2.779720 9 C 2.568032 1.482234 2.527470 2.940638 3.440570 10 O 3.667905 2.421003 3.094454 3.892018 4.565952 11 O 2.825866 2.336366 3.199269 3.137573 3.537322 12 C 4.244991 3.693782 4.210187 4.330505 4.968152 13 H 4.513646 4.088126 4.025774 4.249987 5.344256 14 H 4.670983 4.327885 5.009999 4.865008 5.214044 15 H 4.847007 4.005771 4.687275 5.039426 5.591119 16 C 3.519811 3.318661 1.486963 2.510798 4.563096 17 O 4.061675 3.985225 2.442386 3.017684 5.057785 18 O 4.520902 4.112189 2.320907 3.598929 5.555306 19 C 5.851663 5.402622 3.684734 4.872565 6.902706 20 H 6.112104 5.869594 4.018236 4.982252 7.134785 21 H 6.110769 5.460290 4.072184 5.294307 7.186194 22 H 6.518744 6.054235 4.312792 5.553076 7.542655 6 7 8 9 10 6 H 0.000000 7 H 2.683566 0.000000 8 H 4.202030 3.101785 0.000000 9 C 2.155916 2.894804 3.816090 0.000000 10 O 2.750666 3.229420 4.773262 1.211169 0.000000 11 O 3.169543 3.890551 3.717482 1.373837 2.267358 12 C 4.454291 4.939210 4.751460 2.408535 2.696083 13 H 4.967651 4.854257 4.520825 2.845250 3.035035 14 H 5.076167 5.797844 5.155132 3.229880 3.679056 15 H 4.560039 5.234638 5.600422 2.575023 2.402610 16 C 4.166089 2.180677 2.885465 3.065206 3.278106 17 O 4.952336 3.322501 3.081353 3.444322 3.694668 18 O 4.719112 2.397922 4.038779 3.890829 3.740875 19 C 6.026746 3.843947 5.157363 4.908098 4.551443 20 H 6.626791 4.403776 5.039496 5.366753 5.172409 21 H 6.042518 4.243245 5.678169 4.702734 4.130715 22 H 6.555595 4.236075 5.863390 5.704985 5.286667 11 12 13 14 15 11 O 0.000000 12 C 1.455498 0.000000 13 H 2.068042 1.096519 0.000000 14 H 2.006601 1.094206 1.816506 0.000000 15 H 2.111065 1.095350 1.807312 1.816381 0.000000 16 C 3.528734 4.055010 3.514068 4.945597 4.508360 17 O 3.464376 3.646306 2.856371 4.434355 4.240332 18 O 4.635259 5.068397 4.522219 6.055181 5.296914 19 C 5.503136 5.585648 4.850143 6.575695 5.728498 20 H 5.724059 5.719454 4.842991 6.612196 6.015599 21 H 5.283758 5.147123 4.438157 6.168622 5.119403 22 H 6.437984 6.599843 5.912924 7.612698 6.681212 16 17 18 19 20 16 C 0.000000 17 O 1.209244 0.000000 18 O 1.376341 2.264651 0.000000 19 C 2.412953 2.694588 1.453057 0.000000 20 H 2.606674 2.475217 2.104412 1.095132 0.000000 21 H 2.814525 2.936382 2.074431 1.094973 1.804454 22 H 3.246024 3.709404 2.003739 1.094856 1.816713 21 22 21 H 0.000000 22 H 1.814209 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 -1.702047 1.970220 0.213620 2 6 0 -1.590245 1.067605 -0.871804 3 6 0 0.381271 1.290093 -0.082096 4 6 0 -0.477039 1.899147 0.863513 5 1 0 -2.514906 2.656228 0.383961 6 1 0 -1.967956 1.351334 -1.860455 7 1 0 0.572155 1.711439 -1.073250 8 1 0 -0.240900 2.124156 1.891489 9 6 0 -1.385649 -0.394251 -0.737145 10 8 0 -0.862381 -1.145597 -1.529989 11 8 0 -1.953221 -0.835864 0.433439 12 6 0 -1.752863 -2.238061 0.768365 13 1 0 -0.779826 -2.320787 1.267072 14 1 0 -2.582644 -2.447163 1.450293 15 1 0 -1.789770 -2.863802 -0.129898 16 6 0 1.389115 0.293977 0.368530 17 8 0 1.370245 -0.441346 1.328330 18 8 0 2.435833 0.305646 -0.525091 19 6 0 3.496521 -0.664316 -0.311805 20 1 0 3.760887 -0.718072 0.749579 21 1 0 3.149814 -1.635973 -0.678743 22 1 0 4.314955 -0.266560 -0.920627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955667 0.7393068 0.6091181 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 429.3421900196 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998697 -0.005598 -0.013940 -0.048781 Ang= -5.85 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) = -0.150086118994 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9962 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 0.000322837 0.005327601 -0.006424551 2 6 -0.010464482 0.000994423 0.000553893 3 6 0.008715376 0.000301662 0.004393738 4 6 0.000940046 -0.006530189 0.003788677 5 1 -0.000020762 0.000421256 -0.000770850 6 1 -0.000249929 -0.000331528 -0.000023985 7 1 0.001063320 0.000184112 -0.000688214 8 1 -0.000168028 -0.000937051 0.000322274 9 6 0.000664999 -0.000502065 -0.001186499 10 8 -0.001103358 -0.000302624 -0.000918647 11 8 -0.001275779 -0.000184952 0.000793600 12 6 0.000312310 -0.000101361 -0.000053510 13 1 0.000181902 0.000055975 0.000134989 14 1 0.000054741 0.000068590 0.000036379 15 1 -0.000081968 0.000033618 -0.000017262 16 6 0.000747837 0.001231194 0.000287303 17 8 0.000236352 0.000115835 -0.000051904 18 8 0.000206962 0.000206984 -0.000199906 19 6 -0.000114233 -0.000058269 -0.000015902 20 1 0.000004709 -0.000007184 0.000010132 21 1 0.000028642 -0.000005699 0.000029345 22 1 -0.000001495 0.000019672 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.010464482 RMS 0.002291271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020164516 RMS 0.004344614 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.32902 -0.00378 0.00031 0.00042 0.00240 Eigenvalues --- 0.00916 0.01445 0.01579 0.01660 0.02306 Eigenvalues --- 0.02559 0.04600 0.04964 0.05124 0.06011 Eigenvalues --- 0.06019 0.06049 0.06053 0.07801 0.09007 Eigenvalues --- 0.09292 0.09492 0.10324 0.10994 0.11348 Eigenvalues --- 0.11476 0.12700 0.12991 0.14193 0.14245 Eigenvalues --- 0.14432 0.14523 0.14936 0.14973 0.17205 Eigenvalues --- 0.17944 0.19291 0.21506 0.21874 0.25878 Eigenvalues --- 0.25907 0.26223 0.26255 0.26428 0.26618 Eigenvalues --- 0.26696 0.27680 0.27707 0.28438 0.35875 Eigenvalues --- 0.36015 0.37087 0.38912 0.40750 0.50582 Eigenvalues --- 0.50949 0.72290 0.80172 0.90847 0.91174 Eigenvectors required to have negative eigenvalues: A10 A1 R2 D2 D1 1 0.41458 0.40134 0.31519 -0.30298 -0.23094 A11 D13 A3 D5 R6 1 -0.22906 -0.22156 -0.21238 0.20887 -0.19195 RFO step: Lambda0=2.954453721D-03 Lambda=-3.84969335D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15047738 RMS(Int)= 0.02581291 Iteration 2 RMS(Cart)= 0.07258752 RMS(Int)= 0.00296680 Iteration 3 RMS(Cart)= 0.00373867 RMS(Int)= 0.00038634 Iteration 4 RMS(Cart)= 0.00001038 RMS(Int)= 0.00038631 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67605 0.00198 0.00000 0.02888 0.02888 2.70493 R2 2.62397 0.01509 0.00000 -0.02472 -0.02472 2.59925 R3 2.03561 0.00024 0.00000 -0.00256 -0.00256 2.03306 R4 2.07061 -0.00006 0.00000 0.00095 0.00095 2.07156 R5 2.80102 0.00111 0.00000 -0.00004 -0.00004 2.80098 R6 2.67369 0.00126 0.00000 0.02623 0.02623 2.69993 R7 2.06694 0.00102 0.00000 0.00768 0.00768 2.07462 R8 2.80995 -0.00085 0.00000 -0.00331 -0.00331 2.80665 R9 2.03804 0.00019 0.00000 -0.00247 -0.00247 2.03557 R10 2.28878 0.00058 0.00000 0.00155 0.00155 2.29033 R11 2.59617 0.00119 0.00000 0.00402 0.00402 2.60019 R12 2.75049 -0.00013 0.00000 -0.00067 -0.00067 2.74982 R13 2.07212 0.00019 0.00000 0.00195 0.00195 2.07407 R14 2.06775 -0.00002 0.00000 -0.00005 -0.00005 2.06770 R15 2.06991 0.00001 0.00000 -0.00056 -0.00056 2.06935 R16 2.28514 -0.00017 0.00000 -0.00184 -0.00184 2.28330 R17 2.60091 0.00017 0.00000 0.00466 0.00466 2.60557 R18 2.74588 0.00001 0.00000 -0.00080 -0.00080 2.74508 R19 2.06950 0.00001 0.00000 0.00033 0.00033 2.06983 R20 2.06920 -0.00002 0.00000 -0.00098 -0.00098 2.06822 R21 2.06898 0.00000 0.00000 0.00054 0.00054 2.06951 A1 1.83016 0.02016 0.00000 -0.01662 -0.01734 1.81282 A2 2.19778 -0.00976 0.00000 0.00283 0.00208 2.19986 A3 2.24505 -0.00970 0.00000 0.02318 0.02249 2.26754 A4 2.09362 -0.00078 0.00000 -0.01282 -0.01355 2.08006 A5 2.17717 0.00200 0.00000 -0.00120 -0.00192 2.17525 A6 1.96593 -0.00141 0.00000 -0.00632 -0.00711 1.95882 A7 2.14799 0.00043 0.00000 -0.01366 -0.01527 2.13273 A8 2.09094 -0.00006 0.00000 -0.00210 -0.00365 2.08729 A9 1.99807 -0.00076 0.00000 -0.01375 -0.01539 1.98268 A10 1.81771 0.01886 0.00000 -0.01150 -0.01194 1.80577 A11 2.25056 -0.00905 0.00000 0.01438 0.01395 2.26451 A12 2.20685 -0.00908 0.00000 0.00367 0.00322 2.21007 A13 2.22936 0.00028 0.00000 -0.02062 -0.02063 2.20874 A14 1.91496 -0.00016 0.00000 0.01916 0.01916 1.93411 A15 2.13749 -0.00014 0.00000 0.00115 0.00114 2.13863 A16 2.03630 -0.00022 0.00000 -0.00413 -0.00413 2.03217 A17 1.87496 -0.00018 0.00000 -0.00077 -0.00078 1.87418 A18 1.79581 -0.00011 0.00000 -0.00211 -0.00211 1.79370 A19 1.93586 0.00004 0.00000 -0.00158 -0.00158 1.93427 A20 1.95528 0.00002 0.00000 -0.00149 -0.00149 1.95379 A21 1.93882 0.00015 0.00000 0.00507 0.00507 1.94389 A22 1.95666 0.00005 0.00000 0.00020 0.00020 1.95686 A23 2.26181 0.00029 0.00000 0.00958 0.00958 2.27139 A24 1.88917 -0.00032 0.00000 -0.00500 -0.00500 1.88416 A25 2.13219 0.00003 0.00000 -0.00456 -0.00456 2.12763 A26 2.04225 -0.00017 0.00000 0.00155 0.00155 2.04381 A27 1.92970 0.00000 0.00000 -0.00009 -0.00009 1.92961 A28 1.88813 0.00006 0.00000 0.00250 0.00250 1.89062 A29 1.79419 -0.00004 0.00000 0.00011 0.00010 1.79429 A30 1.93656 -0.00002 0.00000 -0.00046 -0.00046 1.93610 A31 1.95662 0.00000 0.00000 -0.00145 -0.00145 1.95516 A32 1.95274 0.00001 0.00000 -0.00040 -0.00040 1.95234 D1 -2.38962 -0.00243 0.00000 0.05643 0.05682 -2.33280 D2 1.09905 -0.00142 0.00000 0.13141 0.13155 1.23059 D3 0.60946 0.00210 0.00000 0.12345 0.12332 0.73278 D4 -2.18506 0.00311 0.00000 0.19844 0.19805 -1.98701 D5 0.29323 0.00995 0.00000 0.00618 0.00657 0.29980 D6 -2.71734 0.00434 0.00000 -0.04662 -0.04647 -2.76380 D7 -2.70059 0.00515 0.00000 -0.06090 -0.06105 -2.76164 D8 0.57203 -0.00047 0.00000 -0.11370 -0.11409 0.45794 D9 -2.68221 -0.00127 0.00000 -0.33902 -0.33901 -3.02121 D10 0.51525 -0.00075 0.00000 -0.33290 -0.33291 0.18234 D11 0.78439 -0.00038 0.00000 -0.26757 -0.26755 0.51684 D12 -2.30134 0.00014 0.00000 -0.26144 -0.26145 -2.56279 D13 1.02292 -0.00275 0.00000 0.12026 0.12019 1.14311 D14 -2.24532 0.00260 0.00000 0.17241 0.17213 -2.07319 D15 -2.45846 -0.00428 0.00000 0.01245 0.01273 -2.44573 D16 0.55648 0.00106 0.00000 0.06460 0.06467 0.62115 D17 0.47412 0.00049 0.00000 0.15403 0.15389 0.62802 D18 -2.67507 0.00060 0.00000 0.15749 0.15737 -2.51770 D19 -2.97939 -0.00071 0.00000 0.05484 0.05496 -2.92442 D20 0.15461 -0.00060 0.00000 0.05830 0.05844 0.21305 D21 -3.06285 0.00034 0.00000 0.08706 0.08703 -2.97582 D22 0.13110 0.00081 0.00000 0.09368 0.09371 0.22481 D23 1.46590 0.00001 0.00000 -0.06191 -0.06191 1.40399 D24 -2.75136 -0.00010 0.00000 -0.06494 -0.06494 -2.81630 D25 -0.65603 -0.00009 0.00000 -0.06668 -0.06668 -0.72271 D26 -3.07493 -0.00001 0.00000 -0.02369 -0.02367 -3.09861 D27 0.05974 0.00009 0.00000 -0.02046 -0.02047 0.03927 D28 -0.75825 -0.00002 0.00000 0.00006 0.00006 -0.75819 D29 1.36560 0.00000 0.00000 0.00105 0.00105 1.36665 D30 -2.84964 0.00001 0.00000 0.00174 0.00174 -2.84790 Item Value Threshold Converged? Maximum Force 0.020165 0.000450 NO RMS Force 0.004345 0.000300 NO Maximum Displacement 0.838198 0.001800 NO RMS Displacement 0.187801 0.001200 NO Predicted change in Energy=-1.216710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653886 2.237259 0.155791 2 6 0 -1.793001 1.384397 -0.985327 3 6 0 0.053387 0.878598 -0.140021 4 6 0 -0.582621 1.706152 0.835654 5 1 0 -2.226413 3.125973 0.355408 6 1 0 -1.929578 1.834524 -1.975498 7 1 0 0.524321 1.292913 -1.041035 8 1 0 -0.306686 1.805770 1.872111 9 6 0 -2.271452 -0.017598 -0.935795 10 8 0 -2.293131 -0.805807 -1.856218 11 8 0 -2.781264 -0.316684 0.306746 12 6 0 -3.089241 -1.715962 0.560922 13 1 0 -2.147121 -2.218003 0.815831 14 1 0 -3.768687 -1.662465 1.416913 15 1 0 -3.562575 -2.175417 -0.313146 16 6 0 0.599867 -0.442418 0.262642 17 8 0 0.182935 -1.247056 1.061796 18 8 0 1.752420 -0.664061 -0.460965 19 6 0 2.425539 -1.935599 -0.260337 20 1 0 2.462617 -2.187288 0.805014 21 1 0 1.886772 -2.702985 -0.824852 22 1 0 3.422691 -1.750210 -0.673435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431390 0.000000 3 C 2.201873 2.092731 0.000000 4 C 1.375462 2.210094 1.428739 0.000000 5 H 1.075847 2.240202 3.239387 2.224540 0.000000 6 H 2.186457 1.096224 2.866168 3.119831 2.681245 7 H 2.658715 2.319796 1.097844 2.217668 3.588412 8 H 2.224159 3.248328 2.244543 1.077175 2.780049 9 C 2.580179 1.482214 2.615588 2.993576 3.398716 10 O 3.703656 2.409476 3.359866 4.059798 4.511611 11 O 2.795781 2.353676 3.108625 3.034080 3.487422 12 C 4.225202 3.699101 4.135115 4.250822 4.922504 13 H 4.530816 4.043125 3.917248 4.224576 5.364360 14 H 4.612013 4.354017 4.846576 4.672950 5.141454 15 H 4.830600 4.031810 4.736260 5.026573 5.507906 16 C 3.503068 3.258910 1.485214 2.518526 4.553007 17 O 4.041683 3.875510 2.445312 3.059192 5.042551 18 O 4.516743 4.128092 2.317222 3.570931 5.555352 19 C 5.850437 5.417016 3.682565 4.848977 6.902124 20 H 6.078133 5.837168 4.012124 4.943004 7.100696 21 H 6.156617 5.502106 4.081426 5.319368 7.231048 22 H 6.508391 6.093150 4.306666 5.501483 7.533130 6 7 8 9 10 6 H 0.000000 7 H 2.681079 0.000000 8 H 4.175966 3.072461 0.000000 9 C 2.151329 3.089476 3.881921 0.000000 10 O 2.667911 3.606548 4.966561 1.211991 0.000000 11 O 3.249877 3.915892 3.616450 1.375961 2.270667 12 C 4.514886 4.967638 4.675941 2.406945 2.702728 13 H 4.925629 4.786553 4.549030 2.815215 3.025800 14 H 5.207659 5.762438 4.921515 3.237675 3.691140 15 H 4.637857 5.409423 5.588023 2.590535 2.422476 16 C 4.073307 2.171786 2.909738 3.140255 3.604311 17 O 4.814976 3.315099 3.196261 3.394989 3.852325 18 O 4.700409 2.382112 3.972811 4.103038 4.281741 19 C 6.010212 3.827193 5.100023 5.118271 5.107750 20 H 6.572488 4.390522 4.975163 5.490845 5.622080 21 H 6.039661 4.227317 5.693306 4.951206 4.704742 22 H 6.572097 4.218563 5.747438 5.957687 5.912824 11 12 13 14 15 11 O 0.000000 12 C 1.455141 0.000000 13 H 2.067927 1.097549 0.000000 14 H 2.004645 1.094180 1.816424 0.000000 15 H 2.109407 1.095051 1.811052 1.816233 0.000000 16 C 3.383756 3.914129 3.317328 4.680291 4.545409 17 O 3.197213 3.343334 2.536217 3.989234 4.096481 18 O 4.611328 5.058896 4.387638 5.916575 5.527677 19 C 5.482087 5.579920 4.706072 6.423099 5.993147 20 H 5.589787 5.577173 4.609853 6.283232 6.128079 21 H 5.363349 5.258830 4.381706 6.171905 5.498686 22 H 6.442423 6.627976 5.784423 7.489537 7.007463 16 17 18 19 20 16 C 0.000000 17 O 1.208272 0.000000 18 O 1.378808 2.263176 0.000000 19 C 2.415818 2.692842 1.452635 0.000000 20 H 2.609325 2.479299 2.104115 1.095306 0.000000 21 H 2.819385 2.929544 2.075494 1.094453 1.803885 22 H 3.248830 3.709475 2.003663 1.095140 1.816202 21 22 21 H 0.000000 22 H 1.813768 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 -1.598507 2.015704 0.314883 2 6 0 -1.523693 1.136970 -0.812551 3 6 0 0.432765 1.263517 -0.080582 4 6 0 -0.376854 1.868194 0.929457 5 1 0 -2.411902 2.680774 0.546221 6 1 0 -1.852901 1.497604 -1.794014 7 1 0 0.694880 1.785271 -1.010276 8 1 0 -0.088257 2.074002 1.946639 9 6 0 -1.526978 -0.342873 -0.728824 10 8 0 -1.349027 -1.117961 -1.643425 11 8 0 -1.843061 -0.759942 0.543738 12 6 0 -1.674213 -2.178365 0.821233 13 1 0 -0.608304 -2.349077 1.019496 14 1 0 -2.285207 -2.323960 1.717178 15 1 0 -2.025682 -2.784270 -0.020483 16 6 0 1.393646 0.194167 0.292324 17 8 0 1.301138 -0.682748 1.118390 18 8 0 2.513415 0.333724 -0.499983 19 6 0 3.566810 -0.653109 -0.336686 20 1 0 3.742961 -0.855538 0.725240 21 1 0 3.269211 -1.564615 -0.864342 22 1 0 4.427635 -0.169998 -0.810939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2982387 0.7235698 0.5996199 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 428.5521642256 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 -0.016489 -0.019098 0.014446 Ang= -3.33 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) = -0.150307240155 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9962 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 -0.000336694 0.003390121 0.005220682 2 6 0.007717897 -0.007431577 0.001010789 3 6 -0.005473450 0.000762290 -0.011985043 4 6 -0.002073836 0.004967621 0.005074628 5 1 -0.000029253 0.000239314 -0.000641159 6 1 0.002117208 -0.000488671 -0.000450202 7 1 0.000111973 0.001323575 0.001335258 8 1 0.000314807 -0.000768658 0.000083581 9 6 -0.002317074 -0.000114021 0.000915090 10 8 0.001510783 0.000005363 0.001452554 11 8 0.000079290 0.000237310 -0.001579819 12 6 -0.000472756 -0.000234813 -0.000385545 13 1 0.000203195 0.000099323 0.000368979 14 1 0.000063065 0.000029959 0.000072213 15 1 -0.000008425 0.000045461 0.000036113 16 6 -0.001923475 -0.001901238 -0.000522189 17 8 0.000710894 -0.000473986 0.000194393 18 8 -0.000148937 0.000309168 -0.000361656 19 6 0.000108849 0.000021785 0.000117982 20 1 -0.000020799 -0.000010840 -0.000003356 21 1 -0.000115984 -0.000039645 0.000012148 22 1 -0.000017280 0.000032160 0.000034559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011985043 RMS 0.002509595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026170125 RMS 0.005183186 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.34642 0.00031 0.00039 0.00102 0.00242 Eigenvalues --- 0.00956 0.01444 0.01580 0.01666 0.02305 Eigenvalues --- 0.02569 0.04644 0.04963 0.05214 0.06011 Eigenvalues --- 0.06021 0.06050 0.06053 0.07933 0.08944 Eigenvalues --- 0.09264 0.09553 0.10459 0.10994 0.11350 Eigenvalues --- 0.11481 0.12972 0.12998 0.14221 0.14270 Eigenvalues --- 0.14485 0.14916 0.14949 0.15126 0.17204 Eigenvalues --- 0.17949 0.19352 0.21507 0.21874 0.25878 Eigenvalues --- 0.25907 0.26223 0.26256 0.26442 0.26618 Eigenvalues --- 0.26701 0.27680 0.27707 0.28440 0.35886 Eigenvalues --- 0.36024 0.37110 0.38914 0.40761 0.50582 Eigenvalues --- 0.50949 0.72290 0.80264 0.90847 0.91176 Eigenvectors required to have negative eigenvalues: A10 A1 R2 D2 D13 1 -0.41021 -0.39709 -0.31176 0.31081 0.23154 A11 D1 A3 D5 R6 1 0.23055 0.23012 0.21794 -0.19748 0.19110 RFO step: Lambda0=4.237344364D-03 Lambda=-5.36496512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11126423 RMS(Int)= 0.00450311 Iteration 2 RMS(Cart)= 0.01318834 RMS(Int)= 0.00021800 Iteration 3 RMS(Cart)= 0.00011230 RMS(Int)= 0.00021435 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70493 0.00267 0.00000 -0.00965 -0.00965 2.69528 R2 2.59925 -0.01125 0.00000 0.04037 0.04037 2.63962 R3 2.03306 0.00009 0.00000 -0.00629 -0.00629 2.02677 R4 2.07156 -0.00006 0.00000 -0.00334 -0.00334 2.06822 R5 2.80098 0.00027 0.00000 0.00461 0.00461 2.80559 R6 2.69993 0.00461 0.00000 -0.00865 -0.00865 2.69128 R7 2.07462 -0.00055 0.00000 0.00053 0.00053 2.07515 R8 2.80665 0.00117 0.00000 -0.00128 -0.00128 2.80537 R9 2.03557 0.00009 0.00000 -0.00535 -0.00535 2.03022 R10 2.29033 -0.00113 0.00000 -0.00188 -0.00188 2.28845 R11 2.60019 -0.00133 0.00000 -0.00193 -0.00193 2.59826 R12 2.74982 0.00012 0.00000 0.00052 0.00052 2.75034 R13 2.07407 0.00021 0.00000 0.00092 0.00092 2.07498 R14 2.06770 0.00002 0.00000 0.00016 0.00016 2.06786 R15 2.06935 -0.00004 0.00000 -0.00062 -0.00062 2.06872 R16 2.28330 0.00020 0.00000 -0.00092 -0.00092 2.28239 R17 2.60557 -0.00011 0.00000 0.00272 0.00272 2.60829 R18 2.74508 0.00000 0.00000 -0.00013 -0.00013 2.74495 R19 2.06983 0.00000 0.00000 0.00011 0.00011 2.06994 R20 2.06822 0.00008 0.00000 0.00010 0.00010 2.06832 R21 2.06951 -0.00002 0.00000 -0.00023 -0.00023 2.06928 A1 1.81282 -0.02617 0.00000 -0.02969 -0.03032 1.78251 A2 2.19986 0.01266 0.00000 0.03086 0.03024 2.23010 A3 2.26754 0.01335 0.00000 0.00355 0.00292 2.27046 A4 2.08006 0.00217 0.00000 0.02431 0.02403 2.10409 A5 2.17525 -0.00248 0.00000 -0.01188 -0.01221 2.16304 A6 1.95882 0.00061 0.00000 0.00468 0.00430 1.96312 A7 2.13273 -0.00292 0.00000 -0.01786 -0.01797 2.11475 A8 2.08729 0.00303 0.00000 0.02013 0.02007 2.10736 A9 1.98268 0.00026 0.00000 0.00536 0.00533 1.98801 A10 1.80577 -0.02545 0.00000 -0.02839 -0.02892 1.77684 A11 2.26451 0.01326 0.00000 0.00459 0.00404 2.26855 A12 2.21007 0.01208 0.00000 0.02808 0.02755 2.23762 A13 2.20874 0.00033 0.00000 0.00221 0.00221 2.21094 A14 1.93411 0.00000 0.00000 -0.00133 -0.00133 1.93278 A15 2.13863 -0.00031 0.00000 -0.00072 -0.00072 2.13790 A16 2.03217 0.00060 0.00000 0.00144 0.00144 2.03361 A17 1.87418 -0.00022 0.00000 -0.00099 -0.00099 1.87319 A18 1.79370 -0.00010 0.00000 -0.00126 -0.00127 1.79243 A19 1.93427 0.00011 0.00000 -0.00048 -0.00048 1.93380 A20 1.95379 -0.00016 0.00000 -0.00218 -0.00218 1.95160 A21 1.94389 0.00026 0.00000 0.00334 0.00334 1.94723 A22 1.95686 0.00007 0.00000 0.00107 0.00107 1.95792 A23 2.27139 0.00141 0.00000 0.00913 0.00913 2.28051 A24 1.88416 -0.00101 0.00000 -0.00642 -0.00642 1.87775 A25 2.12763 -0.00040 0.00000 -0.00270 -0.00270 2.12493 A26 2.04381 -0.00041 0.00000 -0.00183 -0.00183 2.04198 A27 1.92961 -0.00001 0.00000 -0.00030 -0.00031 1.92930 A28 1.89062 -0.00007 0.00000 0.00052 0.00052 1.89114 A29 1.79429 -0.00001 0.00000 0.00021 0.00021 1.79450 A30 1.93610 -0.00002 0.00000 -0.00125 -0.00125 1.93485 A31 1.95516 0.00001 0.00000 -0.00021 -0.00021 1.95496 A32 1.95234 0.00009 0.00000 0.00117 0.00117 1.95351 D1 -2.33280 0.00324 0.00000 -0.04397 -0.04414 -2.37694 D2 1.23059 0.00216 0.00000 -0.09546 -0.09592 1.13467 D3 0.73278 0.00153 0.00000 0.01610 0.01655 0.74933 D4 -1.98701 0.00044 0.00000 -0.03539 -0.03523 -2.02224 D5 0.29980 -0.00086 0.00000 0.13335 0.13281 0.43262 D6 -2.76380 0.00046 0.00000 0.07356 0.07350 -2.69030 D7 -2.76164 0.00111 0.00000 0.06843 0.06849 -2.69315 D8 0.45794 0.00243 0.00000 0.00864 0.00918 0.46711 D9 -3.02121 0.00223 0.00000 -0.01839 -0.01849 -3.03971 D10 0.18234 0.00181 0.00000 -0.02115 -0.02126 0.16108 D11 0.51684 0.00082 0.00000 -0.07131 -0.07120 0.44564 D12 -2.56279 0.00039 0.00000 -0.07407 -0.07397 -2.63676 D13 1.14311 0.00124 0.00000 -0.11601 -0.11618 1.02693 D14 -2.07319 0.00013 0.00000 -0.06002 -0.05968 -2.13287 D15 -2.44573 0.00233 0.00000 -0.09433 -0.09466 -2.54039 D16 0.62115 0.00121 0.00000 -0.03833 -0.03816 0.58299 D17 0.62802 -0.00035 0.00000 0.00168 0.00157 0.62959 D18 -2.51770 -0.00021 0.00000 0.00685 0.00676 -2.51094 D19 -2.92442 -0.00022 0.00000 0.01545 0.01555 -2.90888 D20 0.21305 -0.00007 0.00000 0.02063 0.02073 0.23378 D21 -2.97582 0.00025 0.00000 0.02284 0.02284 -2.95298 D22 0.22481 -0.00018 0.00000 0.02008 0.02009 0.24489 D23 1.40399 0.00034 0.00000 -0.01692 -0.01692 1.38707 D24 -2.81630 0.00001 0.00000 -0.02041 -0.02041 -2.83671 D25 -0.72271 0.00009 0.00000 -0.02011 -0.02011 -0.74282 D26 -3.09861 -0.00017 0.00000 -0.01007 -0.01006 -3.10866 D27 0.03927 -0.00003 0.00000 -0.00538 -0.00539 0.03388 D28 -0.75819 0.00001 0.00000 -0.00308 -0.00308 -0.76127 D29 1.36665 -0.00007 0.00000 -0.00448 -0.00448 1.36217 D30 -2.84790 0.00000 0.00000 -0.00281 -0.00281 -2.85071 Item Value Threshold Converged? Maximum Force 0.026170 0.000450 NO RMS Force 0.005183 0.000300 NO Maximum Displacement 0.365904 0.001800 NO RMS Displacement 0.111666 0.001200 NO Predicted change in Energy=-7.450041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637659 2.245386 0.097161 2 6 0 -1.757547 1.367008 -1.020140 3 6 0 0.028963 0.839856 -0.103380 4 6 0 -0.672415 1.601254 0.874670 5 1 0 -2.156891 3.168567 0.265783 6 1 0 -1.802889 1.765206 -2.038578 7 1 0 0.520237 1.325745 -0.956863 8 1 0 -0.500314 1.641417 1.934380 9 6 0 -2.272836 -0.022463 -0.930457 10 8 0 -2.304441 -0.841194 -1.822192 11 8 0 -2.801104 -0.266413 0.315287 12 6 0 -3.120808 -1.651965 0.625571 13 1 0 -2.181550 -2.151148 0.898129 14 1 0 -3.794611 -1.557251 1.482560 15 1 0 -3.603118 -2.140013 -0.227424 16 6 0 0.584291 -0.495985 0.229768 17 8 0 0.155958 -1.370470 0.944298 18 8 0 1.778925 -0.631870 -0.448069 19 6 0 2.481631 -1.894399 -0.299166 20 1 0 2.476235 -2.216103 0.747877 21 1 0 1.994025 -2.637641 -0.937740 22 1 0 3.490812 -1.653487 -0.649276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426283 0.000000 3 C 2.189374 2.076043 0.000000 4 C 1.396825 2.196061 1.424163 0.000000 5 H 1.072520 2.249152 3.215141 2.242963 0.000000 6 H 2.195281 1.094456 2.820806 3.129196 2.721180 7 H 2.571619 2.279036 1.098123 2.202916 3.472444 8 H 2.243592 3.222595 2.252798 1.074345 2.803685 9 C 2.569550 1.484654 2.593440 2.907969 3.409854 10 O 3.695333 2.412164 3.350376 3.987746 4.523228 11 O 2.776746 2.353814 3.067310 2.886590 3.495218 12 C 4.203366 3.698789 4.081862 4.079229 4.929108 13 H 4.501875 4.029510 3.851686 4.044571 5.357223 14 H 4.586046 4.354817 4.783414 4.482610 5.147430 15 H 4.816649 4.041501 4.699683 4.878597 5.524115 16 C 3.531255 3.243026 1.484536 2.528561 4.576496 17 O 4.124211 3.874830 2.449346 3.085805 5.139310 18 O 4.499880 4.102367 2.312392 3.570091 5.517568 19 C 5.853498 5.396962 3.678323 4.852369 6.889751 20 H 6.103477 5.821466 4.006577 4.949978 7.119897 21 H 6.172851 5.488013 4.080516 5.325689 7.238136 22 H 6.485336 6.066811 4.301065 5.499837 7.482385 6 7 8 9 10 6 H 0.000000 7 H 2.600028 0.000000 8 H 4.182872 3.082282 0.000000 9 C 2.155120 3.101552 3.757342 0.000000 10 O 2.663024 3.663772 4.850779 1.210995 0.000000 11 O 3.265668 3.896748 3.399252 1.374939 2.268449 12 C 4.528980 4.962667 4.407531 2.407396 2.704690 13 H 4.909731 4.778016 4.275970 2.807732 3.021792 14 H 5.234892 5.734141 4.613894 3.239448 3.695230 15 H 4.666030 5.435588 5.347897 2.597676 2.432442 16 C 3.994622 2.175062 2.941183 3.119859 3.560124 17 O 4.750484 3.319140 3.237657 3.351249 3.739941 18 O 4.594027 2.382315 4.004851 4.125632 4.313457 19 C 5.897064 3.827396 5.136411 5.148556 5.131796 20 H 6.475032 4.390530 5.014787 5.493863 5.599151 21 H 5.917217 4.228575 5.725481 5.004529 4.741971 22 H 6.452975 4.218382 5.784527 5.996577 5.968292 11 12 13 14 15 11 O 0.000000 12 C 1.455418 0.000000 13 H 2.067796 1.098033 0.000000 14 H 2.003958 1.094263 1.815555 0.000000 15 H 2.109061 1.094722 1.813243 1.816680 0.000000 16 C 3.394248 3.901373 3.291830 4.676597 4.521753 17 O 3.218512 3.304243 2.464859 3.991442 4.011955 18 O 4.657568 5.118660 4.450373 5.970592 5.593708 19 C 5.561940 5.683417 4.821275 6.532950 6.090127 20 H 5.642582 5.626731 4.660660 6.348020 6.157560 21 H 5.494184 5.438475 4.587212 6.366585 5.663938 22 H 6.514796 6.733406 5.900663 7.591533 7.123097 16 17 18 19 20 16 C 0.000000 17 O 1.207786 0.000000 18 O 1.380245 2.262352 0.000000 19 C 2.415622 2.688765 1.452565 0.000000 20 H 2.608964 2.477370 2.103882 1.095364 0.000000 21 H 2.817288 2.919979 2.075852 1.094506 1.803198 22 H 3.249676 3.706862 2.003682 1.095017 1.816023 21 22 21 H 0.000000 22 H 1.814426 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 -1.583164 2.038709 0.296283 2 6 0 -1.464277 1.177185 -0.834170 3 6 0 0.431693 1.231463 0.009813 4 6 0 -0.434806 1.724530 1.026820 5 1 0 -2.359327 2.749839 0.501617 6 1 0 -1.672192 1.549817 -1.842015 7 1 0 0.711613 1.854876 -0.849765 8 1 0 -0.242875 1.807490 2.080622 9 6 0 -1.512667 -0.304600 -0.755630 10 8 0 -1.320003 -1.083703 -1.662486 11 8 0 -1.888447 -0.713514 0.502160 12 6 0 -1.743957 -2.131927 0.794512 13 1 0 -0.685508 -2.312262 1.024387 14 1 0 -2.379412 -2.261831 1.675836 15 1 0 -2.081239 -2.739487 -0.051376 16 6 0 1.391402 0.135628 0.296084 17 8 0 1.287939 -0.835536 1.006636 18 8 0 2.540788 0.388915 -0.424911 19 6 0 3.610049 -0.589296 -0.326267 20 1 0 3.746905 -0.905564 0.713477 21 1 0 3.356340 -1.442615 -0.962996 22 1 0 4.477848 -0.039710 -0.705663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3322740 0.7174217 0.5996289 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 429.2371945918 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.016952 0.007351 0.002980 Ang= -2.14 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) = -0.149392205316 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9962 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 0.001387746 -0.008517431 0.014658547 2 6 0.006946608 -0.002339323 -0.002664977 3 6 -0.004307735 -0.002497947 -0.005523718 4 6 -0.003899117 0.015929531 -0.004979198 5 1 0.000757909 0.000761467 -0.001616840 6 1 -0.000625519 0.000629489 -0.000222366 7 1 0.002002358 -0.000435191 0.000682005 8 1 -0.000143076 -0.001792302 0.000076172 9 6 -0.002222959 -0.000423727 -0.000265727 10 8 0.001340304 -0.000154906 0.000372567 11 8 -0.000731806 -0.000016211 -0.000194766 12 6 -0.000626066 -0.000008835 -0.000077335 13 1 0.000358696 -0.000127857 0.000000139 14 1 -0.000077117 0.000006481 -0.000096525 15 1 0.000107501 -0.000020334 0.000001513 16 6 0.000578832 -0.000453863 -0.000816212 17 8 -0.000358781 -0.000408780 0.000639200 18 8 -0.000482668 -0.000067677 0.000066003 19 6 0.000090126 -0.000035256 0.000014587 20 1 -0.000006401 0.000007293 -0.000018871 21 1 -0.000070097 -0.000037636 -0.000024378 22 1 -0.000018740 0.000003017 -0.000009820 ------------------------------------------------------------------- Cartesian Forces: Max 0.015929531 RMS 0.003307939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014787518 RMS 0.002500614 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.29879 -0.00010 0.00032 0.00201 0.00383 Eigenvalues --- 0.01152 0.01452 0.01592 0.01630 0.02295 Eigenvalues --- 0.02542 0.04667 0.04961 0.05384 0.06012 Eigenvalues --- 0.06022 0.06052 0.06053 0.08576 0.09057 Eigenvalues --- 0.09353 0.09400 0.10342 0.11196 0.11347 Eigenvalues --- 0.11558 0.12780 0.13043 0.14208 0.14246 Eigenvalues --- 0.14467 0.14562 0.14936 0.14973 0.17205 Eigenvalues --- 0.17952 0.19304 0.21508 0.21877 0.25879 Eigenvalues --- 0.25907 0.26223 0.26255 0.26455 0.26669 Eigenvalues --- 0.26703 0.27681 0.27707 0.28441 0.35932 Eigenvalues --- 0.36214 0.37563 0.38936 0.40918 0.50582 Eigenvalues --- 0.50950 0.72288 0.80257 0.90850 0.91176 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 -0.43302 -0.41747 0.29990 -0.28003 0.23835 D1 A3 D13 A12 R6 1 0.23024 0.22627 0.19884 0.19313 0.18983 RFO step: Lambda0=1.025550630D-03 Lambda=-2.82947855D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08700670 RMS(Int)= 0.00334379 Iteration 2 RMS(Cart)= 0.00571290 RMS(Int)= 0.00052568 Iteration 3 RMS(Cart)= 0.00001774 RMS(Int)= 0.00052562 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69528 0.00360 0.00000 -0.00406 -0.00406 2.69122 R2 2.63962 -0.01479 0.00000 -0.01875 -0.01875 2.62087 R3 2.02677 0.00003 0.00000 0.00584 0.00584 2.03260 R4 2.06822 0.00046 0.00000 0.00298 0.00298 2.07120 R5 2.80559 0.00132 0.00000 -0.00135 -0.00135 2.80424 R6 2.69128 0.00426 0.00000 -0.00306 -0.00306 2.68821 R7 2.07515 0.00017 0.00000 -0.00268 -0.00268 2.07247 R8 2.80537 0.00076 0.00000 0.00293 0.00293 2.80829 R9 2.03022 -0.00001 0.00000 0.00552 0.00552 2.03574 R10 2.28845 -0.00020 0.00000 0.00049 0.00049 2.28894 R11 2.59826 0.00007 0.00000 -0.00018 -0.00018 2.59808 R12 2.75034 0.00016 0.00000 0.00067 0.00067 2.75101 R13 2.07498 0.00036 0.00000 0.00000 0.00000 2.07498 R14 2.06786 -0.00003 0.00000 -0.00010 -0.00010 2.06776 R15 2.06872 -0.00004 0.00000 -0.00010 -0.00010 2.06863 R16 2.28239 0.00080 0.00000 0.00174 0.00174 2.28413 R17 2.60829 -0.00042 0.00000 -0.00387 -0.00387 2.60442 R18 2.74495 0.00005 0.00000 0.00065 0.00065 2.74560 R19 2.06994 -0.00002 0.00000 -0.00034 -0.00034 2.06960 R20 2.06832 0.00007 0.00000 0.00047 0.00047 2.06879 R21 2.06928 -0.00001 0.00000 -0.00014 -0.00014 2.06915 A1 1.78251 -0.00646 0.00000 0.02810 0.02668 1.80918 A2 2.23010 0.00223 0.00000 -0.03284 -0.03416 2.19594 A3 2.27046 0.00416 0.00000 0.00332 0.00178 2.27224 A4 2.10409 -0.00093 0.00000 -0.00908 -0.00909 2.09500 A5 2.16304 0.00195 0.00000 0.01661 0.01660 2.17964 A6 1.96312 -0.00108 0.00000 -0.00497 -0.00498 1.95815 A7 2.11475 0.00118 0.00000 0.01923 0.01918 2.13394 A8 2.10736 -0.00059 0.00000 -0.00978 -0.00985 2.09751 A9 1.98801 -0.00067 0.00000 -0.00100 -0.00109 1.98692 A10 1.77684 -0.00635 0.00000 0.02533 0.02375 1.80060 A11 2.26855 0.00420 0.00000 0.00900 0.00725 2.27580 A12 2.23762 0.00207 0.00000 -0.03611 -0.03755 2.20007 A13 2.21094 -0.00093 0.00000 0.00281 0.00281 2.21376 A14 1.93278 0.00135 0.00000 -0.00140 -0.00140 1.93138 A15 2.13790 -0.00042 0.00000 -0.00148 -0.00148 2.13642 A16 2.03361 -0.00046 0.00000 -0.00238 -0.00238 2.03123 A17 1.87319 -0.00012 0.00000 0.00346 0.00346 1.87666 A18 1.79243 0.00005 0.00000 -0.00112 -0.00112 1.79131 A19 1.93380 -0.00001 0.00000 -0.00132 -0.00132 1.93248 A20 1.95160 0.00014 0.00000 0.00183 0.00183 1.95343 A21 1.94723 -0.00006 0.00000 -0.00287 -0.00287 1.94436 A22 1.95792 0.00000 0.00000 0.00032 0.00032 1.95824 A23 2.28051 -0.00036 0.00000 -0.00885 -0.00885 2.27166 A24 1.87775 0.00028 0.00000 0.00579 0.00579 1.88353 A25 2.12493 0.00008 0.00000 0.00306 0.00305 2.12798 A26 2.04198 -0.00002 0.00000 -0.00010 -0.00010 2.04188 A27 1.92930 0.00000 0.00000 -0.00059 -0.00059 1.92871 A28 1.89114 -0.00005 0.00000 -0.00020 -0.00020 1.89095 A29 1.79450 0.00000 0.00000 -0.00061 -0.00061 1.79389 A30 1.93485 0.00000 0.00000 0.00038 0.00038 1.93523 A31 1.95496 0.00002 0.00000 0.00091 0.00091 1.95587 A32 1.95351 0.00003 0.00000 -0.00001 -0.00001 1.95350 D1 -2.37694 0.00321 0.00000 0.01035 0.00965 -2.36729 D2 1.13467 0.00367 0.00000 0.00289 0.00221 1.13688 D3 0.74933 -0.00143 0.00000 -0.08195 -0.08126 0.66807 D4 -2.02224 -0.00097 0.00000 -0.08941 -0.08871 -2.11094 D5 0.43262 -0.00704 0.00000 -0.06196 -0.06332 0.36930 D6 -2.69030 -0.00224 0.00000 0.03874 0.03894 -2.65136 D7 -2.69315 -0.00222 0.00000 0.03385 0.03365 -2.65951 D8 0.46711 0.00258 0.00000 0.13455 0.13591 0.60302 D9 -3.03971 0.00097 0.00000 0.13607 0.13608 -2.90363 D10 0.16108 0.00107 0.00000 0.13741 0.13742 0.29850 D11 0.44564 0.00143 0.00000 0.13036 0.13035 0.57599 D12 -2.63676 0.00154 0.00000 0.13171 0.13170 -2.50506 D13 1.02693 0.00379 0.00000 0.01518 0.01420 1.04113 D14 -2.13287 -0.00084 0.00000 -0.08236 -0.08149 -2.21436 D15 -2.54039 0.00341 0.00000 0.03837 0.03751 -2.50288 D16 0.58299 -0.00122 0.00000 -0.05917 -0.05818 0.52481 D17 0.62959 -0.00019 0.00000 -0.04078 -0.04074 0.58885 D18 -2.51094 -0.00041 0.00000 -0.04701 -0.04695 -2.55789 D19 -2.90888 -0.00012 0.00000 -0.01429 -0.01435 -2.92323 D20 0.23378 -0.00034 0.00000 -0.02052 -0.02056 0.21322 D21 -2.95298 -0.00026 0.00000 -0.02766 -0.02766 -2.98065 D22 0.24489 -0.00013 0.00000 -0.02656 -0.02656 0.21834 D23 1.38707 0.00000 0.00000 -0.02537 -0.02538 1.36169 D24 -2.83671 0.00012 0.00000 -0.02238 -0.02238 -2.85909 D25 -0.74282 0.00015 0.00000 -0.02328 -0.02328 -0.76610 D26 -3.10866 0.00017 0.00000 0.01151 0.01153 -3.09713 D27 0.03388 -0.00003 0.00000 0.00596 0.00594 0.03982 D28 -0.76127 -0.00001 0.00000 -0.01355 -0.01355 -0.77482 D29 1.36217 -0.00004 0.00000 -0.01358 -0.01358 1.34859 D30 -2.85071 -0.00003 0.00000 -0.01399 -0.01399 -2.86470 Item Value Threshold Converged? Maximum Force 0.014788 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.266633 0.001800 NO RMS Displacement 0.089403 0.001200 NO Predicted change in Energy=-1.087616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646944 2.245632 0.137865 2 6 0 -1.795713 1.383355 -0.985744 3 6 0 0.052095 0.867791 -0.108596 4 6 0 -0.615697 1.665651 0.861504 5 1 0 -2.161345 3.178240 0.288088 6 1 0 -1.913904 1.806273 -1.989966 7 1 0 0.495501 1.297234 -1.015090 8 1 0 -0.406341 1.686733 1.918024 9 6 0 -2.239840 -0.030907 -0.917292 10 8 0 -2.163345 -0.859537 -1.797439 11 8 0 -2.844672 -0.291526 0.289544 12 6 0 -3.142550 -1.687467 0.575700 13 1 0 -2.205765 -2.168382 0.886874 14 1 0 -3.858259 -1.615315 1.400229 15 1 0 -3.571812 -2.179880 -0.302690 16 6 0 0.622663 -0.450330 0.272796 17 8 0 0.231838 -1.266421 1.074186 18 8 0 1.761387 -0.652365 -0.476818 19 6 0 2.451118 -1.918848 -0.300066 20 1 0 2.527029 -2.169232 0.763408 21 1 0 1.898121 -2.691203 -0.844264 22 1 0 3.431329 -1.725459 -0.748055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424132 0.000000 3 C 2.201346 2.109405 0.000000 4 C 1.386903 2.210080 1.422541 0.000000 5 H 1.075608 2.231131 3.224105 2.237355 0.000000 6 H 2.189057 1.096033 2.878446 3.136239 2.670777 7 H 2.611290 2.293020 1.096705 2.211809 3.506464 8 H 2.240631 3.233305 2.233387 1.077268 2.821581 9 C 2.578278 1.483939 2.591257 2.946229 3.428954 10 O 3.695152 2.413414 3.277808 3.980172 4.544565 11 O 2.809757 2.352000 3.145440 3.020929 3.536413 12 C 4.230580 3.698922 4.147693 4.208333 4.971980 13 H 4.511854 4.036048 3.912447 4.150756 5.380231 14 H 4.624975 4.351895 4.871677 4.644262 5.205242 15 H 4.846067 4.039522 4.739058 4.988194 5.572063 16 C 3.526689 3.285554 1.486086 2.521407 4.573560 17 O 4.091581 3.921172 2.446659 3.059509 5.108844 18 O 4.515854 4.129906 2.316925 3.579782 5.535923 19 C 5.859078 5.423124 3.682028 4.858317 6.899351 20 H 6.107731 5.862295 4.013626 4.959101 7.127569 21 H 6.156656 5.501496 4.076206 5.311413 7.225777 22 H 6.507171 6.086311 4.307328 5.519849 7.509850 6 7 8 9 10 6 H 0.000000 7 H 2.648535 0.000000 8 H 4.190396 3.093249 0.000000 9 C 2.152230 3.042305 3.788274 0.000000 10 O 2.684367 3.511865 4.834792 1.211255 0.000000 11 O 3.234695 3.922115 3.537077 1.374844 2.267673 12 C 4.505377 4.967340 4.546855 2.405847 2.697424 13 H 4.915208 4.787986 4.377569 2.797315 2.986706 14 H 5.194343 5.768183 4.804932 3.240452 3.697163 15 H 4.635188 5.398229 5.468315 2.601916 2.441589 16 C 4.080014 2.174581 2.886636 3.128282 3.495019 17 O 4.840938 3.317667 3.136950 3.406122 3.761474 18 O 4.673573 2.386030 3.988194 4.073088 4.146141 19 C 5.982115 3.831302 5.107369 5.094151 4.965635 20 H 6.565637 4.393921 4.980589 5.488190 5.502077 21 H 6.005952 4.231330 5.666313 4.919882 4.556210 22 H 6.525870 4.222211 5.786082 5.921343 5.757725 11 12 13 14 15 11 O 0.000000 12 C 1.455770 0.000000 13 H 2.070651 1.098032 0.000000 14 H 2.003346 1.094209 1.816632 0.000000 15 H 2.108401 1.094672 1.811430 1.816788 0.000000 16 C 3.471010 3.974806 3.365828 4.765181 4.573417 17 O 3.321294 3.436897 2.605865 4.117879 4.147041 18 O 4.683300 5.121311 4.460523 6.002583 5.550372 19 C 5.571464 5.666535 4.812241 6.541512 6.028584 20 H 5.710123 5.693106 4.734405 6.440829 6.191328 21 H 5.434893 5.332180 4.484648 6.271459 5.520409 22 H 6.520810 6.705941 5.886086 7.600352 7.031986 16 17 18 19 20 16 C 0.000000 17 O 1.208707 0.000000 18 O 1.378199 2.263227 0.000000 19 C 2.414118 2.690620 1.452911 0.000000 20 H 2.611883 2.485871 2.103629 1.095186 0.000000 21 H 2.810005 2.913237 2.076192 1.094755 1.803493 22 H 3.249107 3.710528 2.003448 1.094946 1.816373 21 22 21 H 0.000000 22 H 1.814564 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 -1.604218 2.028959 0.281866 2 6 0 -1.518240 1.148221 -0.833957 3 6 0 0.431310 1.253105 -0.035307 4 6 0 -0.414716 1.813395 0.961658 5 1 0 -2.379987 2.754069 0.453129 6 1 0 -1.803690 1.498421 -1.832540 7 1 0 0.680187 1.787738 -0.959964 8 1 0 -0.180721 1.913989 2.008383 9 6 0 -1.490741 -0.332853 -0.745989 10 8 0 -1.192073 -1.107333 -1.628098 11 8 0 -1.933922 -0.753950 0.485458 12 6 0 -1.764847 -2.168554 0.784750 13 1 0 -0.712594 -2.325575 1.056375 14 1 0 -2.433319 -2.314074 1.638720 15 1 0 -2.051649 -2.783236 -0.074445 16 6 0 1.403077 0.187203 0.322424 17 8 0 1.321763 -0.699254 1.140076 18 8 0 2.516572 0.343738 -0.474482 19 6 0 3.576883 -0.638465 -0.326270 20 1 0 3.770213 -0.837427 0.733197 21 1 0 3.274347 -1.553151 -0.846183 22 1 0 4.427446 -0.152417 -0.815357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3114140 0.7191870 0.5982535 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 428.4934178812 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.012896 0.002164 -0.002503 Ang= 1.53 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) = -0.150370569469 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9962 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 -0.001269427 0.000190547 -0.000452046 2 6 0.000020832 -0.000763652 -0.000730699 3 6 0.000170676 -0.000233136 -0.000807821 4 6 0.001138929 -0.001427511 0.000969978 5 1 0.000287760 0.000047622 0.000351861 6 1 -0.000463160 0.000237894 0.000226729 7 1 0.000341912 0.000215694 0.000412453 8 1 -0.000261084 0.001003175 -0.000043991 9 6 -0.000059079 0.000615736 0.000063721 10 8 0.000737239 -0.000157555 0.000191509 11 8 0.000017069 0.000228452 0.000057903 12 6 -0.000054431 0.000069458 -0.000057799 13 1 -0.000041902 0.000057459 0.000075597 14 1 -0.000028901 -0.000040074 0.000004695 15 1 0.000039938 -0.000012087 -0.000030462 16 6 -0.000584800 -0.000173670 -0.000136936 17 8 0.000042012 0.000173501 0.000068880 18 8 0.000000924 0.000006091 -0.000130106 19 6 -0.000038509 -0.000037011 -0.000052232 20 1 0.000003378 0.000002260 0.000008620 21 1 0.000000567 -0.000005039 0.000015344 22 1 0.000000057 0.000001848 -0.000005198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427511 RMS 0.000416477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202306 RMS 0.000366439 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.29758 0.00016 0.00036 0.00229 0.00621 Eigenvalues --- 0.01209 0.01424 0.01588 0.01681 0.02296 Eigenvalues --- 0.02542 0.04668 0.04962 0.05411 0.06012 Eigenvalues --- 0.06022 0.06053 0.06053 0.08577 0.09150 Eigenvalues --- 0.09415 0.09571 0.10360 0.11211 0.11348 Eigenvalues --- 0.11580 0.12757 0.13041 0.14201 0.14243 Eigenvalues --- 0.14454 0.14538 0.14936 0.14972 0.17205 Eigenvalues --- 0.17952 0.19301 0.21508 0.21877 0.25879 Eigenvalues --- 0.25907 0.26223 0.26255 0.26457 0.26687 Eigenvalues --- 0.26703 0.27681 0.27707 0.28441 0.35933 Eigenvalues --- 0.36218 0.37616 0.38949 0.41007 0.50582 Eigenvalues --- 0.50951 0.72296 0.80256 0.90850 0.91177 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 -0.43578 -0.42134 0.29868 -0.28179 0.23680 D1 A3 D13 R6 R1 1 0.22891 0.22183 0.19566 0.18972 0.18917 RFO step: Lambda0=2.002081770D-06 Lambda=-3.73485917D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09741678 RMS(Int)= 0.00512378 Iteration 2 RMS(Cart)= 0.00635313 RMS(Int)= 0.00004948 Iteration 3 RMS(Cart)= 0.00002857 RMS(Int)= 0.00004656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69122 0.00000 0.00000 -0.00167 -0.00167 2.68955 R2 2.62087 0.00096 0.00000 0.00425 0.00425 2.62512 R3 2.03260 -0.00005 0.00000 -0.00044 -0.00044 2.03216 R4 2.07120 -0.00007 0.00000 -0.00188 -0.00188 2.06932 R5 2.80424 -0.00089 0.00000 -0.00187 -0.00187 2.80237 R6 2.68821 0.00043 0.00000 -0.00046 -0.00046 2.68775 R7 2.07247 -0.00012 0.00000 -0.00154 -0.00154 2.07093 R8 2.80829 -0.00025 0.00000 -0.00194 -0.00194 2.80635 R9 2.03574 -0.00007 0.00000 -0.00132 -0.00132 2.03442 R10 2.28894 0.00002 0.00000 -0.00072 -0.00072 2.28822 R11 2.59808 0.00002 0.00000 0.00132 0.00132 2.59940 R12 2.75101 -0.00006 0.00000 -0.00069 -0.00069 2.75032 R13 2.07498 -0.00004 0.00000 -0.00085 -0.00085 2.07413 R14 2.06776 0.00002 0.00000 0.00061 0.00061 2.06837 R15 2.06863 0.00001 0.00000 -0.00102 -0.00102 2.06761 R16 2.28413 -0.00009 0.00000 0.00050 0.00050 2.28462 R17 2.60442 0.00007 0.00000 -0.00013 -0.00013 2.60429 R18 2.74560 0.00001 0.00000 0.00029 0.00029 2.74589 R19 2.06960 0.00001 0.00000 -0.00077 -0.00077 2.06883 R20 2.06879 0.00000 0.00000 0.00046 0.00046 2.06925 R21 2.06915 0.00000 0.00000 -0.00003 -0.00003 2.06911 A1 1.80918 -0.00109 0.00000 0.00166 0.00165 1.81084 A2 2.19594 0.00096 0.00000 0.00875 0.00874 2.20468 A3 2.27224 0.00013 0.00000 -0.01077 -0.01077 2.26147 A4 2.09500 0.00029 0.00000 0.00319 0.00319 2.09819 A5 2.17964 -0.00088 0.00000 -0.01043 -0.01043 2.16920 A6 1.95815 0.00062 0.00000 0.00867 0.00867 1.96681 A7 2.13394 -0.00024 0.00000 -0.00195 -0.00196 2.13197 A8 2.09751 0.00019 0.00000 -0.00041 -0.00042 2.09709 A9 1.98692 0.00012 0.00000 0.00567 0.00566 1.99258 A10 1.80060 -0.00072 0.00000 -0.00119 -0.00125 1.79935 A11 2.27580 -0.00051 0.00000 -0.01722 -0.01731 2.25849 A12 2.20007 0.00120 0.00000 0.02063 0.02059 2.22066 A13 2.21376 0.00011 0.00000 0.00922 0.00922 2.22297 A14 1.93138 -0.00043 0.00000 -0.00889 -0.00889 1.92248 A15 2.13642 0.00033 0.00000 -0.00007 -0.00008 2.13635 A16 2.03123 0.00005 0.00000 -0.00280 -0.00280 2.02842 A17 1.87666 -0.00005 0.00000 0.01184 0.01185 1.88851 A18 1.79131 0.00007 0.00000 -0.00509 -0.00510 1.78621 A19 1.93248 0.00000 0.00000 -0.00597 -0.00597 1.92651 A20 1.95343 -0.00005 0.00000 -0.00137 -0.00136 1.95207 A21 1.94436 0.00003 0.00000 -0.00090 -0.00089 1.94347 A22 1.95824 0.00000 0.00000 0.00155 0.00154 1.95978 A23 2.27166 -0.00010 0.00000 -0.00099 -0.00099 2.27067 A24 1.88353 0.00000 0.00000 0.00012 0.00012 1.88365 A25 2.12798 0.00010 0.00000 0.00085 0.00085 2.12883 A26 2.04188 -0.00003 0.00000 -0.00341 -0.00341 2.03847 A27 1.92871 -0.00001 0.00000 -0.00429 -0.00429 1.92442 A28 1.89095 0.00001 0.00000 0.00546 0.00546 1.89640 A29 1.79389 0.00000 0.00000 -0.00250 -0.00250 1.79139 A30 1.93523 -0.00001 0.00000 0.00000 0.00000 1.93523 A31 1.95587 0.00000 0.00000 0.00128 0.00127 1.95714 A32 1.95350 0.00000 0.00000 -0.00004 -0.00004 1.95346 D1 -2.36729 -0.00013 0.00000 0.00028 0.00029 -2.36700 D2 1.13688 -0.00038 0.00000 -0.00651 -0.00650 1.13038 D3 0.66807 -0.00018 0.00000 -0.00389 -0.00390 0.66417 D4 -2.11094 -0.00043 0.00000 -0.01068 -0.01069 -2.12163 D5 0.36930 -0.00030 0.00000 -0.00985 -0.00998 0.35932 D6 -2.65136 -0.00013 0.00000 -0.03160 -0.03145 -2.68280 D7 -2.65951 -0.00031 0.00000 -0.00717 -0.00732 -2.66683 D8 0.60302 -0.00015 0.00000 -0.02891 -0.02879 0.57424 D9 -2.90363 0.00074 0.00000 0.09015 0.09015 -2.81348 D10 0.29850 0.00048 0.00000 0.08551 0.08550 0.38401 D11 0.57599 0.00054 0.00000 0.08445 0.08445 0.66044 D12 -2.50506 0.00028 0.00000 0.07981 0.07980 -2.42526 D13 1.04113 0.00054 0.00000 0.02100 0.02086 1.06199 D14 -2.21436 0.00024 0.00000 0.03808 0.03823 -2.17613 D15 -2.50288 0.00077 0.00000 0.03212 0.03197 -2.47092 D16 0.52481 0.00047 0.00000 0.04920 0.04934 0.57415 D17 0.58885 -0.00019 0.00000 -0.10981 -0.10982 0.47903 D18 -2.55789 -0.00029 0.00000 -0.11386 -0.11387 -2.67176 D19 -2.92323 -0.00006 0.00000 -0.10111 -0.10110 -3.02432 D20 0.21322 -0.00015 0.00000 -0.10516 -0.10515 0.10807 D21 -2.98065 0.00012 0.00000 -0.00600 -0.00601 -2.98665 D22 0.21834 -0.00012 0.00000 -0.01079 -0.01078 0.20755 D23 1.36169 0.00012 0.00000 -0.13385 -0.13385 1.22784 D24 -2.85909 0.00008 0.00000 -0.13282 -0.13284 -2.99193 D25 -0.76610 0.00012 0.00000 -0.13673 -0.13671 -0.90280 D26 -3.09713 0.00009 0.00000 0.01540 0.01540 -3.08174 D27 0.03982 0.00001 0.00000 0.01174 0.01173 0.05156 D28 -0.77482 -0.00001 0.00000 -0.09273 -0.09272 -0.86754 D29 1.34859 -0.00002 0.00000 -0.09188 -0.09189 1.25671 D30 -2.86470 -0.00001 0.00000 -0.09078 -0.09079 -2.95549 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.380723 0.001800 NO RMS Displacement 0.099074 0.001200 NO Predicted change in Energy=-2.164831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674916 2.233782 0.140457 2 6 0 -1.769198 1.371348 -0.987797 3 6 0 0.071346 0.909082 -0.068622 4 6 0 -0.637048 1.689534 0.886362 5 1 0 -2.218650 3.149540 0.289340 6 1 0 -1.881608 1.789793 -1.993467 7 1 0 0.531454 1.352977 -0.958696 8 1 0 -0.453221 1.747480 1.945538 9 6 0 -2.156884 -0.058249 -0.916425 10 8 0 -1.961875 -0.915050 -1.749535 11 8 0 -2.862724 -0.300684 0.239052 12 6 0 -3.137040 -1.697098 0.543993 13 1 0 -2.191903 -2.178489 0.826243 14 1 0 -3.824417 -1.620653 1.392327 15 1 0 -3.594698 -2.192475 -0.317564 16 6 0 0.641018 -0.406681 0.318210 17 8 0 0.286189 -1.189167 1.168752 18 8 0 1.723177 -0.656738 -0.497659 19 6 0 2.384057 -1.940440 -0.334129 20 1 0 2.601681 -2.122848 0.723183 21 1 0 1.734313 -2.723071 -0.739524 22 1 0 3.295839 -1.817858 -0.927841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423249 0.000000 3 C 2.201812 2.108595 0.000000 4 C 1.389154 2.212572 1.422295 0.000000 5 H 1.075373 2.234962 3.223643 2.233723 0.000000 6 H 2.189401 1.095037 2.880054 3.138853 2.678380 7 H 2.617636 2.300909 1.095889 2.209729 3.514015 8 H 2.233236 3.236931 2.243863 1.076570 2.797410 9 C 2.569572 1.482950 2.572841 2.935079 3.427477 10 O 3.683688 2.417640 3.207322 3.935350 4.554541 11 O 2.800737 2.344493 3.188568 3.055096 3.510186 12 C 4.213367 3.692253 4.178661 4.223323 4.939453 13 H 4.495076 4.008835 3.931434 4.169268 5.355079 14 H 4.587396 4.340619 4.869383 4.623057 5.152651 15 H 4.846349 4.059864 4.808483 5.026642 5.549682 16 C 3.516701 3.267442 1.485057 2.519993 4.563468 17 O 4.076752 3.928302 2.445384 3.036286 5.086449 18 O 4.506587 4.068175 2.316119 3.604326 5.535803 19 C 5.841628 5.352078 3.679524 4.877847 6.890684 20 H 6.132623 5.851618 4.027672 5.005022 7.156946 21 H 6.080098 5.394487 4.050691 5.266682 7.153463 22 H 6.501188 5.985752 4.309502 5.573216 7.521048 6 7 8 9 10 6 H 0.000000 7 H 2.661659 0.000000 8 H 4.190207 3.091891 0.000000 9 C 2.156630 3.036529 3.788661 0.000000 10 O 2.717006 3.462090 4.797777 1.210871 0.000000 11 O 3.211981 3.961015 3.593435 1.375541 2.267919 12 C 4.491460 5.001887 4.586101 2.404028 2.693118 13 H 4.877941 4.803533 4.437236 2.744729 2.878163 14 H 5.183555 5.774373 4.797428 3.248400 3.719978 15 H 4.647771 5.477811 5.523925 2.642132 2.519616 16 C 4.065955 2.176899 2.913067 3.077984 3.362895 17 O 4.855222 3.323957 3.126343 3.405224 3.693959 18 O 4.606238 2.381536 4.060318 3.948218 3.900452 19 C 5.904569 3.829990 5.181484 4.949935 4.684221 20 H 6.541316 4.381314 5.079962 5.440112 5.329085 21 H 5.917195 4.255476 5.655147 4.719532 4.236846 22 H 6.399740 4.206778 5.918056 5.729620 5.397574 11 12 13 14 15 11 O 0.000000 12 C 1.455407 0.000000 13 H 2.078688 1.097582 0.000000 14 H 1.999303 1.094532 1.815691 0.000000 15 H 2.103445 1.094134 1.810062 1.817547 0.000000 16 C 3.506238 3.998734 3.379769 4.750532 4.640534 17 O 3.401382 3.516648 2.690169 4.139232 4.275166 18 O 4.658327 5.078297 4.404122 5.939442 5.538115 19 C 5.526848 5.595786 4.726789 6.451981 5.984088 20 H 5.780517 5.757281 4.795014 6.480330 6.283559 21 H 5.287563 5.141022 4.261850 6.054716 5.371959 22 H 6.449136 6.600213 5.772536 7.491336 6.927646 16 17 18 19 20 16 C 0.000000 17 O 1.208971 0.000000 18 O 1.378129 2.263922 0.000000 19 C 2.411670 2.687771 1.453065 0.000000 20 H 2.636936 2.536098 2.100405 1.094779 0.000000 21 H 2.771238 2.844546 2.080470 1.094999 1.803360 22 H 3.254557 3.721418 2.001630 1.094928 1.816797 21 22 21 H 0.000000 22 H 1.814728 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 -1.671693 1.985527 0.214150 2 6 0 -1.512922 1.095972 -0.885451 3 6 0 0.404901 1.296298 -0.032222 4 6 0 -0.490309 1.839609 0.930242 5 1 0 -2.480611 2.678727 0.360951 6 1 0 -1.787197 1.414982 -1.896446 7 1 0 0.666473 1.830769 -0.952490 8 1 0 -0.303046 1.995918 1.978815 9 6 0 -1.408370 -0.377898 -0.759290 10 8 0 -0.969168 -1.156113 -1.576414 11 8 0 -1.959813 -0.791904 0.430930 12 6 0 -1.751876 -2.188260 0.784714 13 1 0 -0.692952 -2.323287 1.039926 14 1 0 -2.399845 -2.307144 1.658787 15 1 0 -2.048286 -2.839311 -0.043177 16 6 0 1.385902 0.254828 0.365737 17 8 0 1.333471 -0.566596 1.251245 18 8 0 2.464548 0.339895 -0.487802 19 6 0 3.514286 -0.650290 -0.317562 20 1 0 3.812162 -0.710013 0.734219 21 1 0 3.144684 -1.617421 -0.674039 22 1 0 4.316794 -0.260195 -0.952127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3027394 0.7356588 0.6099446 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 429.4220948346 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.013173 0.008853 -0.009480 Ang= 2.12 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) = -0.150478092401 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9962 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 0.001802581 0.000808069 0.002018143 2 6 0.001589200 -0.001329738 -0.000598602 3 6 -0.000632868 -0.000723483 -0.001091971 4 6 -0.002624642 0.002532375 0.000155041 5 1 -0.000299668 -0.000034940 -0.000204373 6 1 -0.000382248 0.000066612 -0.000019760 7 1 0.000303858 0.000175611 0.000032652 8 1 0.000550496 -0.000761317 0.000080328 9 6 -0.001033424 -0.000153196 -0.000537285 10 8 0.000126543 -0.000093872 -0.000004569 11 8 0.000459441 -0.000261319 0.000147198 12 6 -0.000191695 0.000053757 0.000067789 13 1 -0.000138403 0.000036224 0.000125369 14 1 -0.000106134 -0.000187934 0.000018938 15 1 0.000108994 0.000011774 -0.000070202 16 6 0.000478468 -0.000170081 -0.000179621 17 8 -0.000025756 0.000261132 -0.000026511 18 8 -0.000095930 -0.000240351 0.000177605 19 6 0.000017757 0.000017358 -0.000095787 20 1 0.000002594 0.000006583 0.000010877 21 1 0.000057415 0.000021000 -0.000002382 22 1 0.000033418 -0.000034263 -0.000002875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624642 RMS 0.000692939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376889 RMS 0.000496787 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.29938 0.00015 0.00126 0.00221 0.00568 Eigenvalues --- 0.01256 0.01427 0.01588 0.01689 0.02310 Eigenvalues --- 0.02546 0.04670 0.04963 0.05412 0.06012 Eigenvalues --- 0.06022 0.06053 0.06053 0.08571 0.09134 Eigenvalues --- 0.09440 0.09626 0.10367 0.11210 0.11348 Eigenvalues --- 0.11590 0.12803 0.13046 0.14213 0.14249 Eigenvalues --- 0.14472 0.14584 0.14938 0.14972 0.17205 Eigenvalues --- 0.17952 0.19310 0.21510 0.21877 0.25879 Eigenvalues --- 0.25907 0.26224 0.26255 0.26460 0.26692 Eigenvalues --- 0.26706 0.27681 0.27707 0.28442 0.35933 Eigenvalues --- 0.36221 0.37632 0.38952 0.41027 0.50583 Eigenvalues --- 0.50952 0.72299 0.80248 0.90850 0.91177 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.43530 0.42168 -0.29728 0.28067 -0.23647 D1 A3 D13 A12 R6 1 -0.22833 -0.22125 -0.19778 -0.19043 -0.18984 RFO step: Lambda0=3.288545007D-05 Lambda=-1.59699906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04698077 RMS(Int)= 0.00194475 Iteration 2 RMS(Cart)= 0.00206137 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00001056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68955 0.00179 0.00000 0.00027 0.00027 2.68982 R2 2.62512 -0.00238 0.00000 -0.00271 -0.00271 2.62241 R3 2.03216 0.00009 0.00000 0.00059 0.00059 2.03275 R4 2.06932 0.00008 0.00000 0.00129 0.00129 2.07061 R5 2.80237 0.00076 0.00000 0.00041 0.00041 2.80278 R6 2.68775 0.00124 0.00000 0.00014 0.00014 2.68789 R7 2.07093 0.00017 0.00000 0.00046 0.00046 2.07139 R8 2.80635 0.00027 0.00000 0.00023 0.00023 2.80658 R9 2.03442 0.00013 0.00000 0.00115 0.00115 2.03557 R10 2.28822 0.00009 0.00000 0.00036 0.00036 2.28857 R11 2.59940 0.00024 0.00000 -0.00031 -0.00031 2.59909 R12 2.75032 0.00017 0.00000 0.00009 0.00009 2.75041 R13 2.07413 -0.00010 0.00000 -0.00040 -0.00040 2.07373 R14 2.06837 0.00007 0.00000 -0.00024 -0.00024 2.06813 R15 2.06761 0.00000 0.00000 0.00112 0.00112 2.06874 R16 2.28462 -0.00018 0.00000 -0.00010 -0.00010 2.28452 R17 2.60429 0.00000 0.00000 -0.00028 -0.00028 2.60400 R18 2.74589 0.00003 0.00000 -0.00015 -0.00015 2.74575 R19 2.06883 0.00001 0.00000 -0.00055 -0.00055 2.06829 R20 2.06925 -0.00005 0.00000 -0.00006 -0.00006 2.06919 R21 2.06911 0.00003 0.00000 0.00022 0.00022 2.06933 A1 1.81084 -0.00109 0.00000 0.00161 0.00161 1.81245 A2 2.20468 0.00024 0.00000 -0.00322 -0.00323 2.20145 A3 2.26147 0.00085 0.00000 0.00230 0.00230 2.26376 A4 2.09819 -0.00037 0.00000 -0.00507 -0.00508 2.09310 A5 2.16920 0.00074 0.00000 0.00610 0.00608 2.17529 A6 1.96681 -0.00048 0.00000 -0.00451 -0.00453 1.96228 A7 2.13197 -0.00009 0.00000 0.00071 0.00071 2.13269 A8 2.09709 0.00009 0.00000 -0.00043 -0.00043 2.09666 A9 1.99258 -0.00009 0.00000 -0.00080 -0.00080 1.99178 A10 1.79935 -0.00142 0.00000 0.00237 0.00236 1.80171 A11 2.25849 0.00159 0.00000 0.00878 0.00877 2.26726 A12 2.22066 -0.00019 0.00000 -0.01184 -0.01185 2.20881 A13 2.22297 -0.00017 0.00000 -0.00144 -0.00144 2.22153 A14 1.92248 0.00033 0.00000 0.00105 0.00105 1.92354 A15 2.13635 -0.00016 0.00000 0.00037 0.00037 2.13672 A16 2.02842 0.00028 0.00000 0.00383 0.00383 2.03226 A17 1.88851 0.00005 0.00000 -0.00880 -0.00880 1.87971 A18 1.78621 0.00032 0.00000 0.00617 0.00617 1.79238 A19 1.92651 -0.00014 0.00000 0.00460 0.00460 1.93111 A20 1.95207 -0.00014 0.00000 -0.00012 -0.00011 1.95196 A21 1.94347 -0.00002 0.00000 0.00010 0.00010 1.94357 A22 1.95978 -0.00005 0.00000 -0.00173 -0.00175 1.95803 A23 2.27067 -0.00037 0.00000 -0.00161 -0.00161 2.26906 A24 1.88365 0.00034 0.00000 0.00183 0.00183 1.88548 A25 2.12883 0.00003 0.00000 -0.00023 -0.00023 2.12860 A26 2.03847 0.00033 0.00000 -0.00050 -0.00050 2.03797 A27 1.92442 -0.00002 0.00000 -0.00317 -0.00317 1.92125 A28 1.89640 0.00003 0.00000 0.00473 0.00473 1.90114 A29 1.79139 0.00006 0.00000 -0.00164 -0.00164 1.78975 A30 1.93523 0.00000 0.00000 0.00012 0.00013 1.93536 A31 1.95714 -0.00002 0.00000 0.00044 0.00044 1.95757 A32 1.95346 -0.00004 0.00000 -0.00052 -0.00052 1.95294 D1 -2.36700 -0.00005 0.00000 -0.00999 -0.00997 -2.37697 D2 1.13038 0.00042 0.00000 0.00322 0.00322 1.13360 D3 0.66417 -0.00002 0.00000 -0.00356 -0.00357 0.66061 D4 -2.12163 0.00045 0.00000 0.00964 0.00963 -2.11201 D5 0.35932 0.00002 0.00000 0.00115 0.00113 0.36045 D6 -2.68280 0.00020 0.00000 0.00933 0.00937 -2.67344 D7 -2.66683 0.00005 0.00000 -0.00507 -0.00511 -2.67193 D8 0.57424 0.00023 0.00000 0.00311 0.00313 0.57737 D9 -2.81348 -0.00016 0.00000 -0.01408 -0.01408 -2.82756 D10 0.38401 -0.00017 0.00000 -0.01377 -0.01378 0.37023 D11 0.66044 0.00028 0.00000 -0.00145 -0.00145 0.65899 D12 -2.42526 0.00027 0.00000 -0.00114 -0.00114 -2.42640 D13 1.06199 0.00012 0.00000 -0.00303 -0.00306 1.05893 D14 -2.17613 0.00008 0.00000 -0.00940 -0.00937 -2.18550 D15 -2.47092 -0.00015 0.00000 -0.00478 -0.00481 -2.47572 D16 0.57415 -0.00019 0.00000 -0.01115 -0.01112 0.56303 D17 0.47903 0.00006 0.00000 0.00444 0.00444 0.48347 D18 -2.67176 0.00012 0.00000 0.00387 0.00387 -2.66789 D19 -3.02432 -0.00020 0.00000 0.00314 0.00314 -3.02119 D20 0.10807 -0.00014 0.00000 0.00257 0.00257 0.11064 D21 -2.98665 -0.00013 0.00000 -0.01044 -0.01044 -2.99710 D22 0.20755 -0.00014 0.00000 -0.01009 -0.01009 0.19747 D23 1.22784 0.00019 0.00000 0.12082 0.12082 1.34866 D24 -2.99193 0.00021 0.00000 0.11998 0.11996 -2.87198 D25 -0.90280 0.00026 0.00000 0.12351 0.12352 -0.77928 D26 -3.08174 -0.00004 0.00000 -0.00145 -0.00145 -3.08319 D27 0.05156 0.00001 0.00000 -0.00197 -0.00197 0.04958 D28 -0.86754 0.00001 0.00000 -0.06641 -0.06641 -0.93395 D29 1.25671 0.00002 0.00000 -0.06520 -0.06520 1.19151 D30 -2.95549 0.00002 0.00000 -0.06453 -0.06454 -3.02003 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.171533 0.001800 NO RMS Displacement 0.047130 0.001200 NO Predicted change in Energy=-6.809339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667618 2.235884 0.147198 2 6 0 -1.773415 1.374321 -0.980883 3 6 0 0.075555 0.906971 -0.071331 4 6 0 -0.627531 1.689650 0.885859 5 1 0 -2.212724 3.150525 0.300125 6 1 0 -1.901129 1.798887 -1.982897 7 1 0 0.530613 1.348148 -0.965640 8 1 0 -0.432913 1.735976 1.944296 9 6 0 -2.168744 -0.053748 -0.916745 10 8 0 -1.992831 -0.902366 -1.762658 11 8 0 -2.856216 -0.304620 0.247776 12 6 0 -3.147689 -1.700235 0.540442 13 1 0 -2.226020 -2.161689 0.917015 14 1 0 -3.914044 -1.627879 1.318382 15 1 0 -3.514012 -2.213857 -0.354227 16 6 0 0.649717 -0.406620 0.316707 17 8 0 0.297782 -1.187021 1.170286 18 8 0 1.730115 -0.658099 -0.500805 19 6 0 2.393606 -1.939774 -0.332698 20 1 0 2.673145 -2.083540 0.715680 21 1 0 1.720657 -2.735011 -0.669884 22 1 0 3.268590 -1.841866 -0.983801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423393 0.000000 3 C 2.202820 2.112910 0.000000 4 C 1.387722 2.212963 1.422368 0.000000 5 H 1.075684 2.233579 3.226103 2.233848 0.000000 6 H 2.186960 1.095719 2.890827 3.140660 2.671367 7 H 2.618912 2.304226 1.096132 2.210423 3.518042 8 H 2.236955 3.237964 2.237977 1.077178 2.805704 9 C 2.574008 1.483165 2.583522 2.943494 3.427838 10 O 3.688079 2.417151 3.226843 3.949333 4.552950 11 O 2.806607 2.345401 3.188270 3.057989 3.514947 12 C 4.223539 3.695396 4.190596 4.238139 4.945886 13 H 4.499230 4.038592 3.961154 4.170005 5.347929 14 H 4.620256 4.345355 4.926831 4.689802 5.173440 15 H 4.843634 4.037003 4.764933 5.010683 5.558608 16 C 3.518750 3.275219 1.485179 2.519851 4.565866 17 O 4.077473 3.934190 2.444545 3.035184 5.086662 18 O 4.509948 4.078716 2.317641 3.604616 5.540134 19 C 5.844652 5.363527 3.680438 4.876973 6.894192 20 H 6.150026 5.882773 4.038566 5.016013 7.172157 21 H 6.071065 5.402950 4.040874 5.245184 7.145064 22 H 6.501796 5.980441 4.310937 5.580949 7.524443 6 7 8 9 10 6 H 0.000000 7 H 2.674200 0.000000 8 H 4.193144 3.089745 0.000000 9 C 2.154195 3.042077 3.794967 0.000000 10 O 2.711768 3.473877 4.809959 1.211061 0.000000 11 O 3.211361 3.959120 3.593690 1.375378 2.268167 12 C 4.490546 5.009075 4.598734 2.406792 2.697140 13 H 4.919471 4.843797 4.411612 2.794525 2.970003 14 H 5.166526 5.816225 4.881143 3.243416 3.702733 15 H 4.621263 5.424084 5.511583 2.606193 2.453095 16 C 4.081575 2.176652 2.900319 3.096716 3.398909 17 O 4.867589 3.323172 3.110774 3.423997 3.732305 18 O 4.628100 2.383255 4.048309 3.967285 3.938561 19 C 5.928363 3.831683 5.165757 4.971242 4.728830 20 H 6.578719 4.381069 5.074031 5.498069 5.413748 21 H 5.949586 4.263317 5.609058 4.730492 4.282842 22 H 6.401505 4.203932 5.922485 5.724200 5.401095 11 12 13 14 15 11 O 0.000000 12 C 1.455455 0.000000 13 H 2.072132 1.097370 0.000000 14 H 2.004048 1.094406 1.815344 0.000000 15 H 2.107199 1.094730 1.810442 1.816870 0.000000 16 C 3.508094 4.017933 3.422060 4.829362 4.588343 17 O 3.402552 3.539966 2.717296 4.237425 4.231820 18 O 4.660446 5.095411 4.463406 6.008864 5.471995 19 C 5.529133 5.614775 4.790821 6.527617 5.914011 20 H 5.827292 5.836073 4.903923 6.630380 6.280334 21 H 5.262763 5.122153 4.292226 6.076908 5.270009 22 H 6.433751 6.596363 5.822896 7.545599 6.821907 16 17 18 19 20 16 C 0.000000 17 O 1.208917 0.000000 18 O 1.377979 2.263599 0.000000 19 C 2.411106 2.686647 1.452987 0.000000 20 H 2.658101 2.579295 2.097862 1.094489 0.000000 21 H 2.746212 2.794114 2.083804 1.094969 1.803174 22 H 3.257261 3.727548 2.000374 1.095043 1.816920 21 22 21 H 0.000000 22 H 1.814482 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 -1.653816 1.998735 0.219083 2 6 0 -1.513266 1.102783 -0.877988 3 6 0 0.416607 1.292176 -0.038876 4 6 0 -0.469327 1.846625 0.925923 5 1 0 -2.459440 2.695381 0.369916 6 1 0 -1.804130 1.421856 -1.885059 7 1 0 0.675231 1.818595 -0.964890 8 1 0 -0.265198 1.996900 1.972852 9 6 0 -1.424492 -0.372635 -0.755356 10 8 0 -1.012306 -1.154153 -1.583607 11 8 0 -1.955431 -0.782425 0.445411 12 6 0 -1.771329 -2.184296 0.790683 13 1 0 -0.738169 -2.309256 1.138800 14 1 0 -2.493919 -2.329657 1.599669 15 1 0 -1.981748 -2.825032 -0.071648 16 6 0 1.396271 0.249867 0.360633 17 8 0 1.343270 -0.566069 1.251092 18 8 0 2.472407 0.324969 -0.496758 19 6 0 3.519014 -0.667585 -0.321774 20 1 0 3.864459 -0.670304 0.716767 21 1 0 3.127788 -1.650090 -0.605645 22 1 0 4.293636 -0.320983 -1.013834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989824 0.7311573 0.6067658 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 428.9596489911 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000928 -0.001914 0.003064 Ang= 0.43 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) = -0.150546293516 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9962 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 0.000350753 0.000478473 0.001069489 2 6 0.000212621 -0.000581252 -0.000610773 3 6 -0.000209913 -0.000291632 -0.001046545 4 6 -0.000564556 0.000418913 0.000739184 5 1 0.000047048 0.000087705 -0.000215144 6 1 0.000039617 -0.000078014 -0.000019565 7 1 -0.000042528 0.000087405 0.000045378 8 1 -0.000051661 -0.000043446 -0.000000332 9 6 -0.000010961 -0.000120448 -0.000044896 10 8 0.000084309 0.000074111 0.000141685 11 8 0.000078275 -0.000007359 0.000180695 12 6 -0.000025882 0.000008412 -0.000095436 13 1 0.000015429 -0.000004010 0.000008073 14 1 -0.000021572 0.000086259 -0.000080431 15 1 0.000052770 -0.000038746 -0.000001327 16 6 -0.000000439 -0.000060965 -0.000044424 17 8 0.000014929 0.000126702 0.000045165 18 8 -0.000122130 -0.000143274 0.000000035 19 6 0.000083995 0.000029784 -0.000142012 20 1 -0.000016499 0.000006169 0.000028761 21 1 0.000022526 0.000011602 0.000017097 22 1 0.000063867 -0.000046390 0.000025322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069489 RMS 0.000269978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001588855 RMS 0.000339465 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29993 -0.00018 0.00127 0.00198 0.00547 Eigenvalues --- 0.01266 0.01428 0.01588 0.01688 0.02322 Eigenvalues --- 0.02560 0.04674 0.04963 0.05420 0.06012 Eigenvalues --- 0.06022 0.06053 0.06054 0.08565 0.09127 Eigenvalues --- 0.09451 0.09616 0.10383 0.11206 0.11348 Eigenvalues --- 0.11581 0.12853 0.13046 0.14220 0.14249 Eigenvalues --- 0.14485 0.14633 0.14938 0.14977 0.17205 Eigenvalues --- 0.17953 0.19316 0.21511 0.21878 0.25879 Eigenvalues --- 0.25907 0.26224 0.26255 0.26460 0.26693 Eigenvalues --- 0.26705 0.27681 0.27707 0.28442 0.35933 Eigenvalues --- 0.36221 0.37639 0.38953 0.41038 0.50583 Eigenvalues --- 0.50954 0.72300 0.80253 0.90851 0.91178 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.43549 0.42143 -0.29694 0.28021 -0.23637 D1 A3 D13 A12 R6 1 -0.22641 -0.22163 -0.19768 -0.19008 -0.18979 RFO step: Lambda0=1.998318450D-05 Lambda=-2.39227200D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15312287 RMS(Int)= 0.03766385 Iteration 2 RMS(Cart)= 0.07368402 RMS(Int)= 0.00641507 Iteration 3 RMS(Cart)= 0.00673840 RMS(Int)= 0.00009474 Iteration 4 RMS(Cart)= 0.00004083 RMS(Int)= 0.00009094 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68982 0.00078 0.00000 0.00284 0.00284 2.69266 R2 2.62241 -0.00083 0.00000 0.00112 0.00112 2.62353 R3 2.03275 0.00002 0.00000 0.00006 0.00006 2.03281 R4 2.07061 -0.00002 0.00000 -0.00341 -0.00341 2.06720 R5 2.80278 -0.00004 0.00000 0.00130 0.00130 2.80407 R6 2.68789 0.00077 0.00000 0.00347 0.00347 2.69136 R7 2.07139 -0.00002 0.00000 -0.00101 -0.00101 2.07038 R8 2.80658 0.00007 0.00000 -0.00008 -0.00008 2.80650 R9 2.03557 -0.00001 0.00000 -0.00053 -0.00053 2.03504 R10 2.28857 -0.00014 0.00000 0.00072 0.00072 2.28929 R11 2.59909 -0.00005 0.00000 -0.00174 -0.00174 2.59735 R12 2.75041 -0.00009 0.00000 0.00018 0.00018 2.75059 R13 2.07373 0.00002 0.00000 0.00014 0.00014 2.07387 R14 2.06813 -0.00004 0.00000 -0.00072 -0.00072 2.06741 R15 2.06874 0.00000 0.00000 0.00149 0.00149 2.07023 R16 2.28452 -0.00005 0.00000 0.00095 0.00095 2.28547 R17 2.60400 0.00009 0.00000 -0.00155 -0.00155 2.60245 R18 2.74575 0.00006 0.00000 0.00021 0.00021 2.74596 R19 2.06829 0.00002 0.00000 -0.00252 -0.00252 2.06576 R20 2.06919 -0.00003 0.00000 0.00043 0.00043 2.06962 R21 2.06933 0.00003 0.00000 0.00062 0.00062 2.06996 A1 1.81245 -0.00149 0.00000 -0.00172 -0.00195 1.81050 A2 2.20145 0.00058 0.00000 -0.01269 -0.01288 2.18857 A3 2.26376 0.00089 0.00000 0.01054 0.01028 2.27404 A4 2.09310 0.00017 0.00000 0.01506 0.01486 2.10796 A5 2.17529 -0.00015 0.00000 -0.01040 -0.01061 2.16468 A6 1.96228 0.00003 0.00000 0.00728 0.00705 1.96933 A7 2.13269 -0.00011 0.00000 -0.00001 -0.00001 2.13268 A8 2.09666 0.00006 0.00000 -0.00098 -0.00098 2.09568 A9 1.99178 0.00005 0.00000 0.00246 0.00246 1.99424 A10 1.80171 -0.00159 0.00000 -0.00646 -0.00662 1.79510 A11 2.26726 0.00078 0.00000 0.00599 0.00582 2.27308 A12 2.20881 0.00080 0.00000 -0.00272 -0.00286 2.20595 A13 2.22153 -0.00004 0.00000 -0.00515 -0.00516 2.21637 A14 1.92354 0.00007 0.00000 0.00526 0.00525 1.92879 A15 2.13672 -0.00003 0.00000 0.00036 0.00035 2.13707 A16 2.03226 -0.00020 0.00000 0.00096 0.00096 2.03322 A17 1.87971 0.00001 0.00000 -0.01153 -0.01153 1.86819 A18 1.79238 -0.00014 0.00000 0.00336 0.00335 1.79573 A19 1.93111 0.00006 0.00000 0.00807 0.00807 1.93918 A20 1.95196 0.00007 0.00000 0.00422 0.00423 1.95619 A21 1.94357 -0.00002 0.00000 -0.00190 -0.00189 1.94168 A22 1.95803 0.00002 0.00000 -0.00205 -0.00207 1.95596 A23 2.26906 -0.00012 0.00000 -0.00430 -0.00430 2.26476 A24 1.88548 0.00007 0.00000 0.00370 0.00369 1.88917 A25 2.12860 0.00006 0.00000 0.00057 0.00056 2.12917 A26 2.03797 0.00025 0.00000 -0.00458 -0.00458 2.03339 A27 1.92125 -0.00006 0.00000 -0.01935 -0.01936 1.90188 A28 1.90114 0.00001 0.00000 0.02523 0.02526 1.92639 A29 1.78975 0.00012 0.00000 -0.00692 -0.00698 1.78278 A30 1.93536 -0.00002 0.00000 -0.00138 -0.00132 1.93403 A31 1.95757 -0.00003 0.00000 0.00235 0.00225 1.95982 A32 1.95294 -0.00001 0.00000 0.00010 0.00008 1.95302 D1 -2.37697 0.00008 0.00000 -0.01187 -0.01199 -2.38896 D2 1.13360 -0.00008 0.00000 -0.05411 -0.05435 1.07925 D3 0.66061 -0.00006 0.00000 -0.04729 -0.04705 0.61356 D4 -2.11201 -0.00022 0.00000 -0.08953 -0.08941 -2.20141 D5 0.36045 -0.00019 0.00000 0.01500 0.01480 0.37525 D6 -2.67344 -0.00009 0.00000 0.04701 0.04691 -2.62653 D7 -2.67193 0.00000 0.00000 0.05418 0.05429 -2.61764 D8 0.57737 0.00010 0.00000 0.08620 0.08640 0.66377 D9 -2.82756 0.00018 0.00000 0.00144 0.00139 -2.82617 D10 0.37023 0.00014 0.00000 -0.00811 -0.00813 0.36210 D11 0.65899 -0.00001 0.00000 -0.03985 -0.03982 0.61917 D12 -2.42640 -0.00004 0.00000 -0.04939 -0.04935 -2.47575 D13 1.05893 -0.00002 0.00000 -0.01895 -0.01901 1.03992 D14 -2.18550 -0.00010 0.00000 -0.04878 -0.04872 -2.23422 D15 -2.47572 0.00000 0.00000 -0.01393 -0.01399 -2.48972 D16 0.56303 -0.00008 0.00000 -0.04376 -0.04370 0.51933 D17 0.48347 -0.00009 0.00000 -0.12415 -0.12416 0.35931 D18 -2.66789 -0.00003 0.00000 -0.12831 -0.12831 -2.79620 D19 -3.02119 -0.00011 0.00000 -0.11997 -0.11998 -3.14116 D20 0.11064 -0.00005 0.00000 -0.12413 -0.12413 -0.01349 D21 -2.99710 -0.00001 0.00000 0.00303 0.00305 -2.99405 D22 0.19747 -0.00004 0.00000 -0.00574 -0.00575 0.19171 D23 1.34866 0.00009 0.00000 0.15184 0.15184 1.50050 D24 -2.87198 0.00010 0.00000 0.15333 0.15331 -2.71866 D25 -0.77928 0.00008 0.00000 0.15667 0.15669 -0.62259 D26 -3.08319 -0.00008 0.00000 -0.00922 -0.00922 -3.09240 D27 0.04958 -0.00003 0.00000 -0.01301 -0.01301 0.03657 D28 -0.93395 0.00005 0.00000 -0.36859 -0.36845 -1.30240 D29 1.19151 -0.00001 0.00000 -0.36628 -0.36635 0.82516 D30 -3.02003 0.00005 0.00000 -0.35858 -0.35865 2.90451 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.840327 0.001800 NO RMS Displacement 0.207998 0.001200 NO Predicted change in Energy=-1.442689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693781 2.260794 0.153817 2 6 0 -1.754805 1.413047 -0.989829 3 6 0 0.053398 0.936592 -0.017058 4 6 0 -0.691903 1.694821 0.930557 5 1 0 -2.220549 3.191707 0.268181 6 1 0 -1.844671 1.834870 -1.995136 7 1 0 0.534169 1.398982 -0.886190 8 1 0 -0.559692 1.689214 1.999293 9 6 0 -2.101937 -0.028666 -0.937150 10 8 0 -1.884574 -0.862292 -1.788858 11 8 0 -2.783251 -0.317979 0.220969 12 6 0 -3.022156 -1.726576 0.499179 13 1 0 -2.133561 -2.106935 1.018898 14 1 0 -3.900403 -1.701018 1.151036 15 1 0 -3.211196 -2.284583 -0.424429 16 6 0 0.621975 -0.380896 0.365794 17 8 0 0.309942 -1.125952 1.265915 18 8 0 1.630670 -0.688865 -0.519786 19 6 0 2.273374 -1.980592 -0.346964 20 1 0 2.932973 -1.935678 0.523611 21 1 0 1.521342 -2.767405 -0.225203 22 1 0 2.829529 -2.088557 -1.284449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424895 0.000000 3 C 2.198942 2.107816 0.000000 4 C 1.388312 2.212926 1.424206 0.000000 5 H 1.075715 2.227810 3.215236 2.239680 0.000000 6 H 2.195946 1.093916 2.884850 3.147725 2.665501 7 H 2.605398 2.291362 1.095598 2.211639 3.483520 8 H 2.240234 3.231009 2.237854 1.076897 2.830668 9 C 2.568741 1.483851 2.534514 2.906361 3.440595 10 O 3.682941 2.415048 3.182922 3.918739 4.558421 11 O 2.800272 2.349508 3.110817 2.988079 3.554822 12 C 4.216987 3.698724 4.100975 4.161986 4.988531 13 H 4.474241 4.070469 3.888322 4.066882 5.352266 14 H 4.643230 4.345607 4.894280 4.677051 5.247866 15 H 4.826735 4.014128 4.604291 4.900866 5.608105 16 C 3.519402 3.271854 1.485136 2.520682 4.566505 17 O 4.089220 3.974679 2.442524 3.012129 5.103042 18 O 4.495131 4.012532 2.320050 3.630400 5.523732 19 C 5.829105 5.306250 3.680638 4.892197 6.879421 20 H 6.257315 5.956486 4.102952 5.146442 7.274209 21 H 5.980256 5.366002 3.989709 5.113287 7.053807 22 H 6.437841 5.776171 4.297058 5.623228 7.469615 6 7 8 9 10 6 H 0.000000 7 H 2.660571 0.000000 8 H 4.198554 3.099481 0.000000 9 C 2.158307 2.998305 3.735282 0.000000 10 O 2.705333 3.431980 4.755585 1.211439 0.000000 11 O 3.229058 3.896028 3.483601 1.374457 2.267885 12 C 4.504662 4.933134 4.470089 2.406812 2.697442 13 H 4.970482 4.799750 4.224806 2.854177 3.081335 14 H 5.160130 5.781498 4.834622 3.223626 3.661968 15 H 4.615671 5.273484 5.356862 2.565639 2.375817 16 C 4.070375 2.177875 2.889638 3.039972 3.340219 17 O 4.903395 3.325226 3.036325 3.445967 3.770551 18 O 4.541353 2.386561 4.098622 3.813451 3.741332 19 C 5.850856 3.838896 5.196024 4.827182 4.540726 20 H 6.586881 4.343013 5.245588 5.578605 5.450545 21 H 5.970230 4.332459 5.398198 4.597359 4.204134 22 H 6.143818 4.194069 6.044943 5.355663 4.897032 11 12 13 14 15 11 O 0.000000 12 C 1.455548 0.000000 13 H 2.063771 1.097444 0.000000 14 H 2.006452 1.094024 1.817680 0.000000 15 H 2.113577 1.095518 1.809985 1.815942 0.000000 16 C 3.408885 3.886945 3.316434 4.776111 4.352204 17 O 3.363417 3.471528 2.644626 4.250988 4.074076 18 O 4.490988 4.874826 4.306728 5.865907 5.098929 19 C 5.353157 5.368718 4.615476 6.359064 5.493535 20 H 5.948425 5.958850 5.093565 6.866131 6.226663 21 H 4.972754 4.717142 3.916928 5.694430 4.761273 22 H 6.074910 6.128179 5.471563 7.167549 6.104786 16 17 18 19 20 16 C 0.000000 17 O 1.209418 0.000000 18 O 1.377157 2.263646 0.000000 19 C 2.407109 2.680831 1.453098 0.000000 20 H 2.789797 2.843759 2.083078 1.093156 0.000000 21 H 2.617932 2.526913 2.102157 1.095196 1.801442 22 H 3.242330 3.712046 1.995273 1.095373 1.817458 21 22 21 H 0.000000 22 H 1.814991 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 -1.813973 1.894194 0.188295 2 6 0 -1.589873 1.009468 -0.905947 3 6 0 0.299676 1.327452 -0.027664 4 6 0 -0.641504 1.808617 0.926810 5 1 0 -2.653084 2.559587 0.289818 6 1 0 -1.874846 1.293792 -1.923101 7 1 0 0.530837 1.876194 -0.947329 8 1 0 -0.474929 1.928562 1.983964 9 6 0 -1.353815 -0.448224 -0.760262 10 8 0 -0.866776 -1.193414 -1.581889 11 8 0 -1.824980 -0.893645 0.451651 12 6 0 -1.492867 -2.263789 0.813628 13 1 0 -0.506439 -2.239403 1.293992 14 1 0 -2.286813 -2.529399 1.517893 15 1 0 -1.489458 -2.914825 -0.067451 16 6 0 1.345694 0.356388 0.382836 17 8 0 1.380041 -0.386453 1.336617 18 8 0 2.359214 0.395033 -0.548746 19 6 0 3.455353 -0.538714 -0.353576 20 1 0 4.081058 -0.185036 0.470071 21 1 0 3.068990 -1.542176 -0.145626 22 1 0 3.972547 -0.491809 -1.318020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852250 0.7595076 0.6324664 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 431.2072128804 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 0.008993 -0.001809 -0.033300 Ang= 3.96 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) = -0.150207033073 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9962 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 -0.001050729 0.001086345 -0.005460348 2 6 -0.000529429 0.000818690 0.002481633 3 6 0.001955762 0.000589180 0.003218368 4 6 0.001961665 -0.003039618 -0.000469294 5 1 -0.000521541 -0.000545333 0.001413998 6 1 -0.000821330 0.000394773 0.000091774 7 1 0.000416219 -0.000037450 -0.000029559 8 1 0.000333349 0.000941285 0.000072992 9 6 -0.000653817 0.000048219 -0.001879346 10 8 -0.000510208 -0.000289901 -0.000220273 11 8 -0.000878533 -0.000279961 0.000038960 12 6 -0.000182956 -0.000046019 0.000081430 13 1 0.000113527 0.000050159 0.000146926 14 1 -0.000021738 -0.000158570 0.000119301 15 1 -0.000135963 0.000091428 -0.000001977 16 6 0.000159201 0.001308160 0.000233002 17 8 -0.000018604 -0.000344366 0.000179249 18 8 -0.000571356 -0.000352771 0.000983436 19 6 0.000601678 0.000134875 -0.001069112 20 1 0.000121393 0.000238948 0.000153048 21 1 -0.000211133 0.000031716 -0.000118460 22 1 0.000444541 -0.000639789 0.000034251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005460348 RMS 0.001118917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009675859 RMS 0.002043167 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30044 -0.00079 0.00128 0.00208 0.00629 Eigenvalues --- 0.01305 0.01432 0.01589 0.01688 0.02347 Eigenvalues --- 0.02567 0.04675 0.04962 0.05420 0.06011 Eigenvalues --- 0.06022 0.06053 0.06054 0.08567 0.09137 Eigenvalues --- 0.09471 0.09645 0.10427 0.11209 0.11346 Eigenvalues --- 0.11583 0.12915 0.13056 0.14218 0.14255 Eigenvalues --- 0.14491 0.14723 0.14935 0.14980 0.17204 Eigenvalues --- 0.17955 0.19333 0.21511 0.21879 0.25879 Eigenvalues --- 0.25906 0.26224 0.26255 0.26461 0.26693 Eigenvalues --- 0.26709 0.27681 0.27707 0.28443 0.35932 Eigenvalues --- 0.36221 0.37641 0.38956 0.41042 0.50583 Eigenvalues --- 0.50955 0.72301 0.80271 0.90851 0.91179 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.43512 0.42236 -0.29852 0.27978 -0.23433 D1 A3 D13 A12 R6 1 -0.22524 -0.21824 -0.19780 -0.18922 -0.18915 RFO step: Lambda0=5.837789127D-04 Lambda=-1.80851366D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22737750 RMS(Int)= 0.03670614 Iteration 2 RMS(Cart)= 0.07061794 RMS(Int)= 0.00577065 Iteration 3 RMS(Cart)= 0.00602270 RMS(Int)= 0.00044152 Iteration 4 RMS(Cart)= 0.00003192 RMS(Int)= 0.00044101 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69266 -0.00091 0.00000 -0.00101 -0.00101 2.69165 R2 2.62353 0.00601 0.00000 0.00353 0.00353 2.62706 R3 2.03281 -0.00007 0.00000 -0.00093 -0.00093 2.03187 R4 2.06720 0.00014 0.00000 0.00926 0.00926 2.07646 R5 2.80407 0.00104 0.00000 -0.00357 -0.00357 2.80050 R6 2.69136 -0.00136 0.00000 -0.00275 -0.00275 2.68861 R7 2.07038 0.00019 0.00000 0.00135 0.00135 2.07173 R8 2.80650 -0.00003 0.00000 -0.00299 -0.00299 2.80351 R9 2.03504 0.00011 0.00000 -0.00005 -0.00005 2.03499 R10 2.28929 0.00026 0.00000 -0.00213 -0.00213 2.28716 R11 2.59735 0.00094 0.00000 0.00727 0.00727 2.60462 R12 2.75059 0.00016 0.00000 -0.00211 -0.00211 2.74848 R13 2.07387 0.00014 0.00000 -0.00072 -0.00072 2.07315 R14 2.06741 0.00008 0.00000 0.00036 0.00036 2.06776 R15 2.07023 -0.00002 0.00000 0.00150 0.00150 2.07173 R16 2.28547 0.00035 0.00000 -0.00189 -0.00189 2.28357 R17 2.60245 0.00042 0.00000 0.00350 0.00350 2.60595 R18 2.74596 0.00051 0.00000 -0.00166 -0.00166 2.74430 R19 2.06576 0.00020 0.00000 -0.00070 -0.00070 2.06507 R20 2.06962 0.00011 0.00000 0.00093 0.00093 2.07055 R21 2.06996 0.00026 0.00000 0.00080 0.00080 2.07076 A1 1.81050 0.00968 0.00000 0.00159 0.00081 1.81131 A2 2.18857 -0.00359 0.00000 0.02324 0.02252 2.21109 A3 2.27404 -0.00590 0.00000 -0.01510 -0.01594 2.25810 A4 2.10796 -0.00162 0.00000 -0.03506 -0.03620 2.07176 A5 2.16468 0.00275 0.00000 0.03414 0.03297 2.19765 A6 1.96933 -0.00153 0.00000 -0.02511 -0.02642 1.94291 A7 2.13268 0.00025 0.00000 -0.00535 -0.00535 2.12733 A8 2.09568 -0.00017 0.00000 -0.00010 -0.00010 2.09558 A9 1.99424 -0.00032 0.00000 0.00386 0.00386 1.99810 A10 1.79510 0.00862 0.00000 0.00663 0.00544 1.80053 A11 2.27308 -0.00451 0.00000 -0.01531 -0.01655 2.25653 A12 2.20595 -0.00377 0.00000 0.02006 0.01891 2.22486 A13 2.21637 0.00046 0.00000 0.01601 0.01590 2.23227 A14 1.92879 -0.00026 0.00000 -0.01373 -0.01383 1.91495 A15 2.13707 -0.00024 0.00000 -0.00338 -0.00347 2.13360 A16 2.03322 0.00076 0.00000 0.00790 0.00790 2.04112 A17 1.86819 -0.00014 0.00000 -0.01097 -0.01096 1.85723 A18 1.79573 0.00026 0.00000 0.00611 0.00610 1.80183 A19 1.93918 -0.00009 0.00000 0.00796 0.00796 1.94714 A20 1.95619 -0.00012 0.00000 -0.00006 -0.00005 1.95614 A21 1.94168 0.00016 0.00000 0.00170 0.00172 1.94340 A22 1.95596 -0.00008 0.00000 -0.00457 -0.00459 1.95137 A23 2.26476 0.00036 0.00000 0.00568 0.00568 2.27044 A24 1.88917 -0.00037 0.00000 -0.00405 -0.00405 1.88513 A25 2.12917 0.00001 0.00000 -0.00163 -0.00163 2.12754 A26 2.03339 0.00185 0.00000 0.00783 0.00783 2.04122 A27 1.90188 -0.00047 0.00000 -0.02466 -0.02463 1.87725 A28 1.92639 -0.00039 0.00000 0.02182 0.02180 1.94820 A29 1.78278 0.00127 0.00000 0.00687 0.00680 1.78958 A30 1.93403 0.00016 0.00000 0.00198 0.00205 1.93608 A31 1.95982 -0.00028 0.00000 -0.00266 -0.00269 1.95713 A32 1.95302 -0.00024 0.00000 -0.00313 -0.00325 1.94977 D1 -2.38896 -0.00004 0.00000 0.00240 0.00215 -2.38681 D2 1.07925 0.00180 0.00000 0.10766 0.10683 1.18609 D3 0.61356 0.00089 0.00000 0.06741 0.06825 0.68180 D4 -2.20141 0.00272 0.00000 0.17268 0.17293 -2.02849 D5 0.37525 0.00296 0.00000 0.00429 0.00322 0.37846 D6 -2.62653 0.00042 0.00000 -0.08525 -0.08516 -2.71169 D7 -2.61764 0.00160 0.00000 -0.06968 -0.06977 -2.68741 D8 0.66377 -0.00093 0.00000 -0.15922 -0.15814 0.50562 D9 -2.82617 -0.00115 0.00000 0.01301 0.01285 -2.81331 D10 0.36210 -0.00030 0.00000 0.03960 0.03956 0.40166 D11 0.61917 0.00065 0.00000 0.11364 0.11368 0.73285 D12 -2.47575 0.00150 0.00000 0.14023 0.14038 -2.33537 D13 1.03992 -0.00107 0.00000 -0.00130 -0.00193 1.03799 D14 -2.23422 0.00119 0.00000 0.07983 0.08045 -2.15377 D15 -2.48972 -0.00187 0.00000 -0.00532 -0.00594 -2.49566 D16 0.51933 0.00039 0.00000 0.07581 0.07644 0.59577 D17 0.35931 0.00035 0.00000 -0.01777 -0.01776 0.34155 D18 -2.79620 0.00047 0.00000 -0.01732 -0.01732 -2.81352 D19 -3.14116 -0.00027 0.00000 -0.02338 -0.02338 3.11864 D20 -0.01349 -0.00015 0.00000 -0.02293 -0.02294 -0.03643 D21 -2.99405 -0.00039 0.00000 -0.05197 -0.05184 -3.04589 D22 0.19171 0.00039 0.00000 -0.02743 -0.02756 0.16416 D23 1.50050 -0.00004 0.00000 0.17804 0.17804 1.67854 D24 -2.71866 -0.00011 0.00000 0.17619 0.17617 -2.54250 D25 -0.62259 -0.00010 0.00000 0.17824 0.17826 -0.44433 D26 -3.09240 -0.00013 0.00000 -0.02563 -0.02563 -3.11803 D27 0.03657 -0.00002 0.00000 -0.02516 -0.02516 0.01141 D28 -1.30240 0.00024 0.00000 -0.36289 -0.36280 -1.66520 D29 0.82516 -0.00012 0.00000 -0.36261 -0.36277 0.46239 D30 2.90451 0.00012 0.00000 -0.35261 -0.35253 2.55197 Item Value Threshold Converged? Maximum Force 0.009676 0.000450 NO RMS Force 0.002043 0.000300 NO Maximum Displacement 0.917131 0.001800 NO RMS Displacement 0.264880 0.001200 NO Predicted change in Energy=-1.145932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651501 2.194169 0.197690 2 6 0 -1.725485 1.330153 -0.932270 3 6 0 0.134433 0.918685 -0.005283 4 6 0 -0.608442 1.666599 0.950215 5 1 0 -2.230779 3.084499 0.364570 6 1 0 -1.858373 1.774375 -1.928464 7 1 0 0.574410 1.388100 -0.892963 8 1 0 -0.420810 1.748678 2.007434 9 6 0 -2.149373 -0.089781 -0.914581 10 8 0 -1.940968 -0.938377 -1.752025 11 8 0 -2.933816 -0.327160 0.193580 12 6 0 -3.336701 -1.703972 0.433247 13 1 0 -2.618885 -2.116114 1.153265 14 1 0 -4.337544 -1.600915 0.863358 15 1 0 -3.350433 -2.287162 -0.494977 16 6 0 0.759213 -0.369865 0.382299 17 8 0 0.515880 -1.104638 1.310289 18 8 0 1.736985 -0.665324 -0.544161 19 6 0 2.457968 -1.913145 -0.365075 20 1 0 3.377446 -1.687246 0.180554 21 1 0 1.855695 -2.653870 0.172631 22 1 0 2.655973 -2.223652 -1.397137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424362 0.000000 3 C 2.203999 2.118467 0.000000 4 C 1.390178 2.214663 1.422750 0.000000 5 H 1.075221 2.239386 3.228276 2.232800 0.000000 6 H 2.177052 1.098816 2.898638 3.140181 2.667043 7 H 2.606520 2.300961 1.096314 2.207716 3.511160 8 H 2.233435 3.243331 2.246823 1.076872 2.785571 9 C 2.588716 1.481960 2.656990 2.989449 3.423290 10 O 3.701084 2.421706 3.287411 3.982917 4.554942 11 O 2.828683 2.339720 3.317503 3.155144 3.487537 12 C 4.253338 3.696832 4.372575 4.367082 4.915001 13 H 4.519678 4.126061 4.258286 4.288593 5.274376 14 H 4.696872 4.317209 5.205910 4.958870 5.161429 15 H 4.842363 3.989567 4.760414 5.023875 5.554024 16 C 3.524186 3.285099 1.483554 2.517975 4.568697 17 O 4.100920 3.997624 2.443373 3.012227 5.097783 18 O 4.495429 4.015129 2.316819 3.629333 5.534448 19 C 5.837333 5.323717 3.680697 4.893611 6.891529 20 H 6.352636 6.031831 4.164439 5.265735 7.365840 21 H 5.983689 5.469744 3.969578 5.034190 7.047340 22 H 6.372985 5.660636 4.262594 5.594687 7.427006 6 7 8 9 10 6 H 0.000000 7 H 2.672060 0.000000 8 H 4.190292 3.087520 0.000000 9 C 2.141896 3.098967 3.860833 0.000000 10 O 2.719739 3.532366 4.864635 1.210314 0.000000 11 O 3.174288 4.053436 3.730196 1.378304 2.268196 12 C 4.456684 5.159121 4.785527 2.414953 2.703631 13 H 5.021090 5.163691 4.527445 2.932994 3.207390 14 H 5.033204 6.012168 5.279155 3.198857 3.608707 15 H 4.558203 5.391692 5.579673 2.539113 2.320772 16 C 4.097456 2.179653 2.919202 3.196908 3.488484 17 O 4.941186 3.327385 3.082988 3.617120 3.929569 18 O 4.560157 2.385329 4.122393 3.946168 3.880829 19 C 5.888360 3.837274 5.227342 4.985399 4.714280 20 H 6.621525 4.297349 5.437814 5.856360 5.707994 21 H 6.149656 4.372037 5.285017 4.878233 4.589321 22 H 6.053581 4.199029 6.069358 5.279926 4.786412 11 12 13 14 15 11 O 0.000000 12 C 1.454431 0.000000 13 H 2.054394 1.097062 0.000000 14 H 2.010350 1.094213 1.817488 0.000000 15 H 2.118794 1.096311 1.811387 1.813945 0.000000 16 C 3.698094 4.308010 3.880119 5.265342 4.618964 17 O 3.708358 3.996346 3.297650 4.899159 4.427836 18 O 4.740781 5.270333 4.894860 6.305263 5.339907 19 C 5.647900 5.853141 5.302923 6.912706 5.821880 20 H 6.456163 6.718922 6.089835 7.745628 6.788270 21 H 5.324795 5.284998 4.612234 6.319971 5.261554 22 H 6.113330 6.287488 5.860055 7.376104 6.074112 16 17 18 19 20 16 C 0.000000 17 O 1.208416 0.000000 18 O 1.379008 2.263422 0.000000 19 C 2.413721 2.689281 1.452220 0.000000 20 H 2.937914 3.131181 2.064134 1.092787 0.000000 21 H 2.542226 2.342966 2.117120 1.095689 1.802817 22 H 3.193841 3.627995 2.000123 1.095798 1.815865 21 22 21 H 0.000000 22 H 1.813755 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 -1.516985 2.076386 0.112954 2 6 0 -1.406708 1.101620 -0.919750 3 6 0 0.530826 1.285391 -0.083035 4 6 0 -0.343769 1.920383 0.842214 5 1 0 -2.301786 2.801932 0.230303 6 1 0 -1.689821 1.383044 -1.943490 7 1 0 0.797882 1.749557 -1.039662 8 1 0 -0.142980 2.165177 1.871493 9 6 0 -1.443866 -0.368339 -0.735234 10 8 0 -1.053841 -1.223461 -1.497801 11 8 0 -2.095168 -0.673120 0.440621 12 6 0 -2.114670 -2.071522 0.839945 13 1 0 -1.286570 -2.203447 1.547329 14 1 0 -3.090097 -2.180382 1.323676 15 1 0 -2.011778 -2.738688 -0.023885 16 6 0 1.485197 0.250952 0.386054 17 8 0 1.478703 -0.413275 1.395524 18 8 0 2.469267 0.113744 -0.570211 19 6 0 3.497643 -0.880264 -0.318546 20 1 0 4.346736 -0.367387 0.139908 21 1 0 3.131281 -1.685523 0.327882 22 1 0 3.729454 -1.243035 -1.326233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837429 0.6995852 0.5854961 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 425.7180340569 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997728 0.024110 0.003850 0.062787 Ang= 7.73 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) = -0.149795655696 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9962 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 0.001360017 -0.004593279 0.005596302 2 6 -0.000270396 0.001903843 -0.002676932 3 6 -0.003586645 -0.000604829 -0.001353058 4 6 -0.002099463 0.005447052 -0.002319239 5 1 0.000426066 0.000559068 -0.001401232 6 1 0.001322972 -0.000376081 -0.000111920 7 1 -0.000017999 -0.000613387 -0.000174634 8 1 0.000115192 -0.002112841 0.000087167 9 6 0.000983477 -0.000170603 0.003292359 10 8 0.000675564 0.000499580 0.000249931 11 8 0.002133184 0.000310565 -0.000999777 12 6 -0.000121991 0.000312680 0.000496504 13 1 -0.000441277 -0.000105789 -0.000512025 14 1 -0.000112856 -0.000418080 0.000192999 15 1 0.000060567 0.000137013 0.000010315 16 6 0.000083236 0.000118324 -0.001527417 17 8 -0.000634255 0.000043626 0.001076525 18 8 -0.000800314 0.000346208 0.001842435 19 6 0.000731500 -0.000145650 -0.002159818 20 1 0.000167743 0.000450568 0.000193458 21 1 -0.000654259 0.000055811 0.000099934 22 1 0.000679937 -0.001043800 0.000098122 ------------------------------------------------------------------- Cartesian Forces: Max 0.005596302 RMS 0.001575337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009590012 RMS 0.002170198 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30117 -0.00107 0.00129 0.00211 0.00699 Eigenvalues --- 0.01386 0.01431 0.01595 0.01694 0.02432 Eigenvalues --- 0.02586 0.04675 0.04966 0.05431 0.06011 Eigenvalues --- 0.06021 0.06051 0.06053 0.08564 0.09129 Eigenvalues --- 0.09434 0.09625 0.10459 0.11206 0.11342 Eigenvalues --- 0.11584 0.12988 0.13133 0.14231 0.14263 Eigenvalues --- 0.14487 0.14869 0.14959 0.15003 0.17206 Eigenvalues --- 0.17956 0.19382 0.21517 0.21879 0.25879 Eigenvalues --- 0.25905 0.26225 0.26254 0.26465 0.26694 Eigenvalues --- 0.26720 0.27682 0.27707 0.28448 0.35933 Eigenvalues --- 0.36220 0.37638 0.38956 0.41056 0.50585 Eigenvalues --- 0.50958 0.72302 0.80373 0.90854 0.91180 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.43094 0.41771 -0.30589 0.27861 -0.23532 D1 A3 D13 A12 R6 1 -0.22620 -0.22057 -0.19854 -0.19181 -0.18828 RFO step: Lambda0=4.915296046D-04 Lambda=-1.78802621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14649807 RMS(Int)= 0.03883025 Iteration 2 RMS(Cart)= 0.07625328 RMS(Int)= 0.00695216 Iteration 3 RMS(Cart)= 0.00722606 RMS(Int)= 0.00039532 Iteration 4 RMS(Cart)= 0.00004413 RMS(Int)= 0.00039419 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69165 -0.00144 0.00000 -0.00101 -0.00101 2.69064 R2 2.62706 -0.00749 0.00000 -0.00830 -0.00830 2.61876 R3 2.03187 0.00002 0.00000 0.00138 0.00138 2.03325 R4 2.07646 -0.00021 0.00000 -0.01001 -0.01001 2.06645 R5 2.80050 -0.00142 0.00000 0.00275 0.00275 2.80325 R6 2.68861 -0.00009 0.00000 0.00020 0.00020 2.68881 R7 2.07173 -0.00013 0.00000 -0.00173 -0.00173 2.07000 R8 2.80351 -0.00013 0.00000 0.00540 0.00540 2.80891 R9 2.03499 -0.00006 0.00000 0.00289 0.00289 2.03789 R10 2.28716 -0.00041 0.00000 0.00135 0.00135 2.28851 R11 2.60462 -0.00156 0.00000 -0.00834 -0.00834 2.59628 R12 2.74848 0.00027 0.00000 0.00086 0.00086 2.74934 R13 2.07315 -0.00059 0.00000 -0.00300 -0.00300 2.07015 R14 2.06776 0.00014 0.00000 -0.00029 -0.00029 2.06748 R15 2.07173 -0.00008 0.00000 0.00121 0.00121 2.07294 R16 2.28357 0.00093 0.00000 0.00227 0.00227 2.28585 R17 2.60595 0.00011 0.00000 -0.00639 -0.00639 2.59956 R18 2.74430 0.00083 0.00000 0.00180 0.00180 2.74610 R19 2.06507 0.00033 0.00000 0.00097 0.00097 2.06604 R20 2.07055 0.00037 0.00000 0.00443 0.00443 2.07498 R21 2.07076 0.00033 0.00000 -0.00065 -0.00065 2.07011 A1 1.81131 -0.00959 0.00000 0.00457 0.00442 1.81573 A2 2.21109 0.00366 0.00000 -0.01175 -0.01189 2.19921 A3 2.25810 0.00582 0.00000 0.00500 0.00483 2.26293 A4 2.07176 0.00200 0.00000 0.03688 0.03598 2.10774 A5 2.19765 -0.00387 0.00000 -0.03454 -0.03547 2.16218 A6 1.94291 0.00240 0.00000 0.02778 0.02677 1.96968 A7 2.12733 0.00076 0.00000 0.02123 0.02120 2.14853 A8 2.09558 -0.00038 0.00000 -0.01345 -0.01345 2.08213 A9 1.99810 -0.00021 0.00000 -0.01032 -0.01030 1.98780 A10 1.80053 -0.00742 0.00000 0.00568 0.00472 1.80525 A11 2.25653 0.00501 0.00000 0.02584 0.02467 2.28121 A12 2.22486 0.00224 0.00000 -0.03536 -0.03616 2.18871 A13 2.23227 -0.00069 0.00000 -0.00759 -0.00761 2.22466 A14 1.91495 0.00011 0.00000 0.00313 0.00311 1.91806 A15 2.13360 0.00062 0.00000 0.00524 0.00522 2.13882 A16 2.04112 0.00008 0.00000 0.00567 0.00567 2.04679 A17 1.85723 0.00042 0.00000 -0.00500 -0.00501 1.85222 A18 1.80183 0.00074 0.00000 0.01192 0.01191 1.81373 A19 1.94714 -0.00043 0.00000 0.00118 0.00116 1.94830 A20 1.95614 -0.00026 0.00000 -0.00018 -0.00018 1.95595 A21 1.94340 -0.00025 0.00000 -0.00455 -0.00456 1.93884 A22 1.95137 -0.00013 0.00000 -0.00229 -0.00231 1.94906 A23 2.27044 -0.00086 0.00000 -0.00901 -0.00902 2.26142 A24 1.88513 -0.00013 0.00000 -0.00059 -0.00060 1.88453 A25 2.12754 0.00100 0.00000 0.00969 0.00968 2.13722 A26 2.04122 0.00203 0.00000 0.01432 0.01432 2.05554 A27 1.87725 -0.00077 0.00000 -0.03240 -0.03236 1.84490 A28 1.94820 -0.00108 0.00000 0.01085 0.01079 1.95899 A29 1.78958 0.00221 0.00000 0.02322 0.02318 1.81276 A30 1.93608 0.00031 0.00000 0.00609 0.00610 1.94219 A31 1.95713 -0.00029 0.00000 -0.00295 -0.00285 1.95428 A32 1.94977 -0.00031 0.00000 -0.00478 -0.00493 1.94483 D1 -2.38681 0.00028 0.00000 0.00971 0.00983 -2.37698 D2 1.18609 -0.00195 0.00000 -0.08559 -0.08591 1.10017 D3 0.68180 -0.00106 0.00000 -0.01956 -0.01924 0.66256 D4 -2.02849 -0.00329 0.00000 -0.11487 -0.11499 -2.14348 D5 0.37846 -0.00422 0.00000 -0.01775 -0.01869 0.35977 D6 -2.71169 -0.00070 0.00000 0.06217 0.06293 -2.64876 D7 -2.68741 -0.00267 0.00000 0.01360 0.01284 -2.67457 D8 0.50562 0.00085 0.00000 0.09352 0.09447 0.60009 D9 -2.81331 0.00112 0.00000 0.04370 0.04357 -2.76974 D10 0.40166 0.00044 0.00000 0.03140 0.03131 0.43297 D11 0.73285 -0.00102 0.00000 -0.04898 -0.04889 0.68395 D12 -2.33537 -0.00170 0.00000 -0.06128 -0.06116 -2.39653 D13 1.03799 0.00171 0.00000 0.00475 0.00382 1.04181 D14 -2.15377 -0.00160 0.00000 -0.07076 -0.06973 -2.22350 D15 -2.49566 0.00218 0.00000 -0.00528 -0.00631 -2.50197 D16 0.59577 -0.00113 0.00000 -0.08079 -0.07986 0.51591 D17 0.34155 -0.00039 0.00000 -0.09467 -0.09471 0.24684 D18 -2.81352 -0.00028 0.00000 -0.08686 -0.08693 -2.90046 D19 3.11864 0.00027 0.00000 -0.09709 -0.09702 3.02162 D20 -0.03643 0.00037 0.00000 -0.08929 -0.08924 -0.12567 D21 -3.04589 -0.00039 0.00000 -0.06668 -0.06665 -3.11253 D22 0.16416 -0.00096 0.00000 -0.07752 -0.07756 0.08660 D23 1.67854 -0.00034 0.00000 0.13594 0.13595 1.81449 D24 -2.54250 -0.00011 0.00000 0.13909 0.13907 -2.40343 D25 -0.44433 -0.00005 0.00000 0.14405 0.14406 -0.30027 D26 -3.11803 0.00017 0.00000 0.00346 0.00343 -3.11461 D27 0.01141 0.00025 0.00000 0.01033 0.01036 0.02178 D28 -1.66520 0.00054 0.00000 -0.38008 -0.38017 -2.04537 D29 0.46239 -0.00026 0.00000 -0.38731 -0.38745 0.07494 D30 2.55197 0.00014 0.00000 -0.37416 -0.37393 2.17804 Item Value Threshold Converged? Maximum Force 0.009590 0.000450 NO RMS Force 0.002170 0.000300 NO Maximum Displacement 0.976694 0.001800 NO RMS Displacement 0.204138 0.001200 NO Predicted change in Energy=-1.132263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690479 2.222656 0.211441 2 6 0 -1.734316 1.398295 -0.948642 3 6 0 0.095446 0.943865 0.021126 4 6 0 -0.666642 1.679518 0.971153 5 1 0 -2.265544 3.117455 0.373632 6 1 0 -1.835787 1.838803 -1.944353 7 1 0 0.567345 1.404922 -0.853307 8 1 0 -0.511068 1.671001 2.038241 9 6 0 -2.059213 -0.048877 -0.923035 10 8 0 -1.783429 -0.880641 -1.758916 11 8 0 -2.816107 -0.338602 0.186354 12 6 0 -3.195392 -1.728301 0.390260 13 1 0 -2.545691 -2.107274 1.186712 14 1 0 -4.241656 -1.672078 0.705128 15 1 0 -3.079657 -2.317857 -0.527529 16 6 0 0.708327 -0.348865 0.424420 17 8 0 0.491574 -1.034087 1.397387 18 8 0 1.628097 -0.700607 -0.536130 19 6 0 2.334502 -1.959420 -0.368518 20 1 0 3.389872 -1.694607 -0.261841 21 1 0 1.975584 -2.524757 0.501684 22 1 0 2.139129 -2.496507 -1.303069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423828 0.000000 3 C 2.204780 2.120139 0.000000 4 C 1.385786 2.214640 1.422855 0.000000 5 H 1.075952 2.232963 3.228472 2.231857 0.000000 6 H 2.194517 1.093519 2.897185 3.145226 2.681920 7 H 2.626812 2.303644 1.095396 2.219635 3.530355 8 H 2.243330 3.239163 2.228305 1.078403 2.818039 9 C 2.565708 1.483414 2.553337 2.917970 3.427765 10 O 3.677145 2.419195 3.166629 3.905752 4.556859 11 O 2.797804 2.339936 3.185776 3.051052 3.504643 12 C 4.231642 3.701757 4.255156 4.283135 4.934192 13 H 4.520047 4.184146 4.200434 4.232857 5.295033 14 H 4.682006 4.295218 5.110917 4.907615 5.191776 15 H 4.805429 3.974552 4.584882 4.903845 5.569335 16 C 3.523116 3.302177 1.486411 2.510736 4.567479 17 O 4.095631 4.046593 2.441988 2.981072 5.087738 18 O 4.485228 3.985145 2.315996 3.633555 5.528626 19 C 5.833232 5.307173 3.687040 4.903413 6.891000 20 H 6.432644 6.024537 4.230230 5.418515 7.452751 21 H 6.005180 5.590809 3.974569 4.987754 7.059613 22 H 6.263396 5.504423 4.215007 5.521197 7.330010 6 7 8 9 10 6 H 0.000000 7 H 2.674636 0.000000 8 H 4.200487 3.097550 0.000000 9 C 2.157857 3.002865 3.758176 0.000000 10 O 2.726262 3.401480 4.748492 1.211026 0.000000 11 O 3.200318 3.945696 3.575080 1.373890 2.268106 12 C 4.474727 5.051904 4.634295 2.415805 2.707605 13 H 5.087146 5.117439 4.374946 2.987423 3.280609 14 H 5.013407 5.918035 5.183691 3.169978 3.569421 15 H 4.564256 5.221670 5.393684 2.519128 2.293929 16 C 4.107249 2.174449 2.858531 3.092718 3.355382 17 O 4.983706 3.319657 2.955247 3.586294 3.893767 18 O 4.519977 2.378876 4.102187 3.764399 3.628516 19 C 5.856712 3.831014 5.202857 4.823111 4.478206 20 H 6.528656 4.233624 5.642254 5.730456 5.446725 21 H 6.288904 4.388795 5.113593 4.943622 4.684401 22 H 5.916596 4.230123 5.962887 4.874565 4.266764 11 12 13 14 15 11 O 0.000000 12 C 1.454888 0.000000 13 H 2.049888 1.095476 0.000000 14 H 2.019771 1.094062 1.815934 0.000000 15 H 2.120504 1.096954 1.807786 1.812930 0.000000 16 C 3.532480 4.140415 3.776470 5.131474 4.374010 17 O 3.590411 3.884579 3.228171 4.825942 4.255239 18 O 4.517077 5.018007 4.729418 6.077703 4.977803 19 C 5.428049 5.586492 5.124147 6.669418 5.428341 20 H 6.368187 6.617557 6.123684 7.692578 6.504909 21 H 5.276269 5.233139 4.591893 6.278736 5.163096 22 H 5.606184 5.649302 5.319590 6.739952 5.279120 16 17 18 19 20 16 C 0.000000 17 O 1.209618 0.000000 18 O 1.375629 2.267461 0.000000 19 C 2.422207 2.714967 1.453174 0.000000 20 H 3.077769 3.404329 2.041353 1.093302 0.000000 21 H 2.519210 2.286191 2.127282 1.098035 1.808958 22 H 3.105443 3.485050 2.018565 1.095454 1.814265 21 22 21 H 0.000000 22 H 1.812369 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 -1.706316 1.965791 0.109436 2 6 0 -1.525876 1.027672 -0.946338 3 6 0 0.391516 1.317157 -0.089138 4 6 0 -0.528742 1.885155 0.835535 5 1 0 -2.536819 2.640727 0.220782 6 1 0 -1.810004 1.278464 -1.972086 7 1 0 0.646549 1.787693 -1.044883 8 1 0 -0.333036 2.066164 1.880469 9 6 0 -1.353666 -0.430679 -0.736395 10 8 0 -0.855345 -1.230591 -1.496923 11 8 0 -1.923813 -0.801776 0.457252 12 6 0 -1.814135 -2.200547 0.842100 13 1 0 -1.041949 -2.242977 1.617984 14 1 0 -2.805693 -2.443863 1.235270 15 1 0 -1.550203 -2.835552 -0.012544 16 6 0 1.413449 0.354857 0.399788 17 8 0 1.477246 -0.230870 1.456211 18 8 0 2.355278 0.196279 -0.590245 19 6 0 3.444015 -0.734767 -0.346275 20 1 0 4.356481 -0.132615 -0.357572 21 1 0 3.329746 -1.267245 0.607187 22 1 0 3.396532 -1.422965 -1.197244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736084 0.7376755 0.6161278 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 428.9064056242 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 0.004414 -0.001853 -0.036283 Ang= 4.19 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) = -0.150024378704 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9962 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 -0.002606589 0.001461440 -0.003730654 2 6 -0.000269006 0.000239625 0.002561122 3 6 0.003039270 0.000393020 0.003372763 4 6 0.003997035 -0.004151933 0.000468598 5 1 0.000258026 0.000274934 -0.000352274 6 1 -0.000840201 0.000294237 -0.000049887 7 1 -0.001068967 0.000436652 -0.000194704 8 1 -0.000803427 0.001136160 0.000059052 9 6 0.000065494 0.000168753 -0.002322045 10 8 -0.000833594 -0.000407401 -0.000460563 11 8 -0.001616991 -0.000404587 0.000607613 12 6 0.000322720 -0.000256335 -0.000095989 13 1 0.000250857 0.000043778 0.000156786 14 1 0.000046119 0.000125231 0.000096493 15 1 -0.000057481 0.000138051 -0.000048482 16 6 -0.000557406 0.000369085 -0.000204417 17 8 0.000378402 0.000071783 -0.000075769 18 8 0.000734446 0.000281474 0.001624196 19 6 -0.000601478 -0.000541103 -0.001074909 20 1 0.000106260 0.000404915 0.000093283 21 1 -0.000377458 0.000972850 -0.000435729 22 1 0.000433970 -0.001050631 0.000005517 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151933 RMS 0.001270533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008178858 RMS 0.001754472 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30183 -0.00083 0.00130 0.00214 0.00690 Eigenvalues --- 0.01403 0.01431 0.01595 0.01711 0.02520 Eigenvalues --- 0.02604 0.04676 0.04969 0.05442 0.06011 Eigenvalues --- 0.06021 0.06049 0.06053 0.08564 0.09166 Eigenvalues --- 0.09450 0.09717 0.10522 0.11211 0.11334 Eigenvalues --- 0.11585 0.13004 0.13217 0.14221 0.14268 Eigenvalues --- 0.14491 0.14895 0.14968 0.15120 0.17205 Eigenvalues --- 0.17955 0.19444 0.21518 0.21879 0.25879 Eigenvalues --- 0.25904 0.26226 0.26253 0.26466 0.26694 Eigenvalues --- 0.26736 0.27682 0.27707 0.28453 0.35933 Eigenvalues --- 0.36220 0.37641 0.38958 0.41065 0.50584 Eigenvalues --- 0.50958 0.72307 0.80416 0.90855 0.91181 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.43194 0.41824 -0.30835 0.27746 -0.23069 D1 A3 D13 A12 R6 1 -0.22378 -0.21821 -0.19537 -0.19170 -0.18760 RFO step: Lambda0=3.982438034D-04 Lambda=-1.15071696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09734997 RMS(Int)= 0.04267780 Iteration 2 RMS(Cart)= 0.07631082 RMS(Int)= 0.00819736 Iteration 3 RMS(Cart)= 0.01076387 RMS(Int)= 0.00023613 Iteration 4 RMS(Cart)= 0.00016694 RMS(Int)= 0.00020786 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69064 -0.00024 0.00000 0.00302 0.00302 2.69366 R2 2.61876 0.00655 0.00000 0.00824 0.00824 2.62700 R3 2.03325 0.00004 0.00000 -0.00045 -0.00045 2.03281 R4 2.06645 0.00024 0.00000 0.01006 0.01006 2.07651 R5 2.80325 0.00094 0.00000 -0.00416 -0.00416 2.79909 R6 2.68881 -0.00165 0.00000 0.00154 0.00154 2.69035 R7 2.07000 -0.00012 0.00000 0.00201 0.00201 2.07201 R8 2.80891 -0.00041 0.00000 -0.00776 -0.00776 2.80115 R9 2.03789 -0.00007 0.00000 -0.00358 -0.00358 2.03431 R10 2.28851 0.00041 0.00000 0.00029 0.00029 2.28880 R11 2.59628 0.00123 0.00000 0.00504 0.00504 2.60132 R12 2.74934 -0.00018 0.00000 -0.00051 -0.00051 2.74883 R13 2.07015 0.00025 0.00000 0.00044 0.00044 2.07059 R14 2.06748 -0.00001 0.00000 0.00005 0.00005 2.06753 R15 2.07294 -0.00004 0.00000 0.00042 0.00042 2.07337 R16 2.28585 -0.00017 0.00000 -0.00003 -0.00003 2.28582 R17 2.59956 0.00003 0.00000 0.00029 0.00029 2.59985 R18 2.74610 -0.00019 0.00000 0.00064 0.00064 2.74674 R19 2.06604 0.00021 0.00000 0.00199 0.00199 2.06803 R20 2.07498 -0.00072 0.00000 -0.00074 -0.00074 2.07424 R21 2.07011 0.00043 0.00000 -0.00008 -0.00008 2.07003 A1 1.81573 0.00818 0.00000 -0.00669 -0.00694 1.80879 A2 2.19921 -0.00407 0.00000 -0.01467 -0.01488 2.18433 A3 2.26293 -0.00406 0.00000 0.01730 0.01698 2.27991 A4 2.10774 -0.00200 0.00000 -0.03189 -0.03235 2.07539 A5 2.16218 0.00354 0.00000 0.03558 0.03508 2.19726 A6 1.96968 -0.00181 0.00000 -0.02166 -0.02222 1.94746 A7 2.14853 -0.00110 0.00000 -0.02861 -0.02888 2.11965 A8 2.08213 0.00069 0.00000 0.02269 0.02254 2.10467 A9 1.98780 0.00048 0.00000 0.01666 0.01659 2.00439 A10 1.80525 0.00574 0.00000 -0.01290 -0.01312 1.79214 A11 2.28121 -0.00411 0.00000 -0.01710 -0.01737 2.26384 A12 2.18871 -0.00135 0.00000 0.03458 0.03442 2.22312 A13 2.22466 0.00037 0.00000 -0.00168 -0.00168 2.22297 A14 1.91806 0.00024 0.00000 0.00570 0.00569 1.92375 A15 2.13882 -0.00062 0.00000 -0.00422 -0.00422 2.13460 A16 2.04679 -0.00040 0.00000 -0.00035 -0.00035 2.04644 A17 1.85222 -0.00021 0.00000 -0.00772 -0.00772 1.84450 A18 1.81373 -0.00014 0.00000 0.00468 0.00468 1.81841 A19 1.94830 -0.00010 0.00000 0.00167 0.00166 1.94996 A20 1.95595 0.00010 0.00000 -0.00063 -0.00063 1.95532 A21 1.93884 0.00017 0.00000 0.00261 0.00261 1.94145 A22 1.94906 0.00014 0.00000 -0.00082 -0.00083 1.94823 A23 2.26142 0.00020 0.00000 0.00044 0.00044 2.26186 A24 1.88453 0.00014 0.00000 -0.00064 -0.00065 1.88388 A25 2.13722 -0.00034 0.00000 0.00021 0.00021 2.13743 A26 2.05554 -0.00018 0.00000 0.00403 0.00403 2.05957 A27 1.84490 -0.00056 0.00000 -0.03515 -0.03513 1.80977 A28 1.95899 -0.00168 0.00000 0.00056 0.00046 1.95944 A29 1.81276 0.00208 0.00000 0.03449 0.03450 1.84726 A30 1.94219 0.00038 0.00000 0.00825 0.00815 1.95033 A31 1.95428 -0.00005 0.00000 -0.00232 -0.00212 1.95216 A32 1.94483 -0.00014 0.00000 -0.00585 -0.00597 1.93886 D1 -2.37698 -0.00029 0.00000 -0.00237 -0.00248 -2.37946 D2 1.10017 0.00113 0.00000 0.06924 0.06880 1.16897 D3 0.66256 0.00007 0.00000 -0.03993 -0.03950 0.62307 D4 -2.14348 0.00149 0.00000 0.03168 0.03179 -2.11169 D5 0.35977 0.00257 0.00000 0.01740 0.01683 0.37659 D6 -2.64876 0.00013 0.00000 -0.02335 -0.02324 -2.67200 D7 -2.67457 0.00215 0.00000 0.05958 0.05947 -2.61510 D8 0.60009 -0.00029 0.00000 0.01883 0.01940 0.61949 D9 -2.76974 -0.00118 0.00000 -0.10122 -0.10131 -2.87105 D10 0.43297 -0.00087 0.00000 -0.09736 -0.09744 0.33552 D11 0.68395 0.00028 0.00000 -0.03179 -0.03170 0.65225 D12 -2.39653 0.00058 0.00000 -0.02792 -0.02784 -2.42436 D13 1.04181 -0.00163 0.00000 -0.03016 -0.03029 1.01152 D14 -2.22350 0.00032 0.00000 0.00281 0.00340 -2.22010 D15 -2.50197 -0.00131 0.00000 0.00593 0.00533 -2.49664 D16 0.51591 0.00064 0.00000 0.03890 0.03903 0.55493 D17 0.24684 0.00004 0.00000 -0.04716 -0.04744 0.19940 D18 -2.90046 0.00024 0.00000 -0.04482 -0.04509 -2.94555 D19 3.02162 -0.00003 0.00000 -0.02457 -0.02430 2.99732 D20 -0.12567 0.00018 0.00000 -0.02223 -0.02196 -0.14763 D21 -3.11253 0.00042 0.00000 0.01408 0.01408 -3.09845 D22 0.08660 0.00067 0.00000 0.01764 0.01764 0.10424 D23 1.81449 -0.00015 0.00000 0.08278 0.08278 1.89727 D24 -2.40343 -0.00020 0.00000 0.08084 0.08083 -2.32259 D25 -0.30027 -0.00017 0.00000 0.08356 0.08356 -0.21671 D26 -3.11461 0.00033 0.00000 0.03761 0.03761 -3.07700 D27 0.02178 0.00052 0.00000 0.03975 0.03975 0.06152 D28 -2.04537 0.00057 0.00000 -0.41087 -0.41114 -2.45651 D29 0.07494 -0.00031 0.00000 -0.42334 -0.42335 -0.34841 D30 2.17804 -0.00007 0.00000 -0.40869 -0.40842 1.76962 Item Value Threshold Converged? Maximum Force 0.008179 0.000450 NO RMS Force 0.001754 0.000300 NO Maximum Displacement 0.857242 0.001800 NO RMS Displacement 0.168232 0.001200 NO Predicted change in Energy=-7.110460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678411 2.213281 0.219610 2 6 0 -1.676414 1.359340 -0.921714 3 6 0 0.123371 0.961964 0.092688 4 6 0 -0.672156 1.689115 1.022862 5 1 0 -2.247054 3.121677 0.312478 6 1 0 -1.751268 1.808824 -1.921620 7 1 0 0.577260 1.451339 -0.777207 8 1 0 -0.554984 1.728788 2.092240 9 6 0 -2.061946 -0.070740 -0.936980 10 8 0 -1.833410 -0.884460 -1.804500 11 8 0 -2.820267 -0.371000 0.171941 12 6 0 -3.237022 -1.754570 0.339173 13 1 0 -2.648562 -2.141758 1.178446 14 1 0 -4.301802 -1.686492 0.581337 15 1 0 -3.066156 -2.343016 -0.570956 16 6 0 0.747459 -0.325939 0.478750 17 8 0 0.556107 -1.013165 1.455604 18 8 0 1.647225 -0.671873 -0.502843 19 6 0 2.329490 -1.949767 -0.383657 20 1 0 3.349119 -1.730980 -0.715474 21 1 0 2.310321 -2.337334 0.643106 22 1 0 1.813993 -2.629199 -1.071088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425426 0.000000 3 C 2.197344 2.103840 0.000000 4 C 1.390149 2.213292 1.423669 0.000000 5 H 1.075715 2.225913 3.214277 2.244367 0.000000 6 H 2.180311 1.098840 2.879041 3.138277 2.638291 7 H 2.581133 2.260174 1.096458 2.204047 3.457483 8 H 2.236865 3.236976 2.246417 1.076509 2.823259 9 C 2.588735 1.481215 2.627223 2.978185 3.433211 10 O 3.703653 2.416320 3.292051 3.995720 4.549927 11 O 2.825705 2.344900 3.232349 3.095565 3.542190 12 C 4.264669 3.704291 4.328112 4.347980 4.975794 13 H 4.563652 4.196836 4.300648 4.313464 5.349286 14 H 4.713942 4.292892 5.180275 4.976344 5.235720 15 H 4.828112 3.970121 4.640733 4.952734 5.595914 16 C 3.521311 3.267510 1.482304 2.524244 4.569552 17 O 4.114694 4.032936 2.438429 2.999702 5.124585 18 O 4.461604 3.917634 2.312188 3.644389 5.497379 19 C 5.810178 5.223693 3.684026 4.922361 6.866506 20 H 6.458144 5.903269 4.279080 5.557833 7.478109 21 H 6.066089 5.657572 3.996383 5.025105 7.118973 22 H 6.108387 5.302235 4.136306 5.404942 7.174882 6 7 8 9 10 6 H 0.000000 7 H 2.619067 0.000000 8 H 4.189101 3.097205 0.000000 9 C 2.144481 3.050845 3.832154 0.000000 10 O 2.697080 3.510359 4.862923 1.211181 0.000000 11 O 3.205836 3.970515 3.637054 1.376558 2.268005 12 C 4.473972 5.106163 4.732900 2.417572 2.706021 13 H 5.101239 5.209688 4.494353 3.017990 3.338149 14 H 4.998725 5.957925 5.290142 3.151650 3.525398 15 H 4.559715 5.264423 5.475233 2.511105 2.273473 16 C 4.069720 2.182914 2.919179 3.156290 3.490854 17 O 4.969230 3.325609 3.026241 3.669717 4.044087 18 O 4.440331 2.393351 4.165015 3.782563 3.722140 19 C 5.757163 3.846130 5.289804 4.808494 4.525861 20 H 6.324471 4.220683 5.924126 5.664369 5.362945 21 H 6.345467 4.401686 5.181053 5.172121 5.027140 22 H 5.755913 4.273952 5.883089 4.646138 4.109204 11 12 13 14 15 11 O 0.000000 12 C 1.454619 0.000000 13 H 2.044045 1.095709 0.000000 14 H 2.023134 1.094091 1.815766 0.000000 15 H 2.121605 1.097178 1.809778 1.812628 0.000000 16 C 3.581177 4.235156 3.914043 5.230359 4.440061 17 O 3.668797 4.022925 3.408877 4.981666 4.358468 18 O 4.528173 5.073174 4.841600 6.131543 5.001332 19 C 5.414905 5.616640 5.220923 6.706307 5.413199 20 H 6.379528 6.670089 6.303003 7.760173 6.446024 21 H 5.514654 5.586144 4.991529 6.644365 5.511850 22 H 5.302919 5.316631 5.021195 6.404854 4.914050 16 17 18 19 20 16 C 0.000000 17 O 1.209603 0.000000 18 O 1.375782 2.267716 0.000000 19 C 2.425569 2.721211 1.453515 0.000000 20 H 3.188878 3.609675 2.015778 1.094355 0.000000 21 H 2.552501 2.343255 2.127594 1.097642 1.814526 22 H 2.973970 3.252386 2.044954 1.095411 1.813800 21 22 21 H 0.000000 22 H 1.808310 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 -1.625240 2.023275 0.037276 2 6 0 -1.436992 1.021967 -0.959610 3 6 0 0.456068 1.331273 -0.095436 4 6 0 -0.463273 1.951858 0.797044 5 1 0 -2.431443 2.735219 0.055536 6 1 0 -1.700651 1.252979 -2.001036 7 1 0 0.692160 1.772061 -1.071237 8 1 0 -0.300422 2.206296 1.830297 9 6 0 -1.380749 -0.439163 -0.723102 10 8 0 -0.972412 -1.291283 -1.480804 11 8 0 -1.949070 -0.746678 0.492364 12 6 0 -1.925649 -2.141401 0.904817 13 1 0 -1.200429 -2.195747 1.724378 14 1 0 -2.946439 -2.337191 1.246415 15 1 0 -1.641669 -2.804636 0.078214 16 6 0 1.455986 0.359292 0.407196 17 8 0 1.535156 -0.175409 1.489309 18 8 0 2.358468 0.119079 -0.603051 19 6 0 3.395152 -0.872850 -0.370525 20 1 0 4.282460 -0.434603 -0.837683 21 1 0 3.552396 -1.067464 0.698220 22 1 0 3.065088 -1.778094 -0.891598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2428459 0.7302807 0.6077259 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 427.2700831930 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.018554 -0.003727 0.016606 Ang= 2.89 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) = -0.149998374862 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9962 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 0.001207336 -0.001692568 -0.000353658 2 6 -0.000607692 0.001879365 -0.001038103 3 6 -0.003115243 0.000830218 -0.001356569 4 6 -0.001832737 0.002087072 -0.001588311 5 1 -0.000192185 -0.000576283 0.001765855 6 1 0.000584966 -0.000499697 0.000160677 7 1 0.002211887 -0.000769182 0.000211906 8 1 0.000671041 -0.000777387 0.000025321 9 6 0.000205026 -0.000565974 0.001743641 10 8 0.000214978 0.000265051 0.000351086 11 8 0.000506604 0.000323345 -0.000647727 12 6 0.000065888 0.000025206 -0.000036119 13 1 0.000098185 -0.000012181 -0.000007070 14 1 0.000003468 -0.000048588 0.000053954 15 1 -0.000133741 0.000060347 0.000035872 16 6 -0.000477840 -0.001209052 0.001453647 17 8 0.000632371 0.000035906 -0.000707275 18 8 0.001045677 0.000003184 0.000699815 19 6 -0.000872459 -0.000218397 -0.000432849 20 1 0.000155748 -0.000001420 0.000094841 21 1 -0.000635173 0.001500846 -0.000538698 22 1 0.000263896 -0.000639810 0.000109763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115243 RMS 0.000935895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002977171 RMS 0.001017272 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30196 -0.00116 0.00129 0.00213 0.00695 Eigenvalues --- 0.01404 0.01432 0.01597 0.01724 0.02597 Eigenvalues --- 0.02644 0.04679 0.04974 0.05477 0.06011 Eigenvalues --- 0.06021 0.06045 0.06054 0.08572 0.09268 Eigenvalues --- 0.09475 0.09716 0.10519 0.11212 0.11324 Eigenvalues --- 0.11594 0.13010 0.13245 0.14221 0.14267 Eigenvalues --- 0.14488 0.14891 0.14967 0.15120 0.17209 Eigenvalues --- 0.17960 0.19519 0.21521 0.21879 0.25879 Eigenvalues --- 0.25904 0.26226 0.26254 0.26466 0.26694 Eigenvalues --- 0.26744 0.27682 0.27707 0.28460 0.35932 Eigenvalues --- 0.36222 0.37645 0.38965 0.41066 0.50592 Eigenvalues --- 0.50958 0.72315 0.80438 0.90855 0.91185 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.43090 0.42010 -0.30695 0.27743 -0.23188 D1 A3 D13 A12 R6 1 -0.22187 -0.21590 -0.19666 -0.19240 -0.18757 RFO step: Lambda0=7.939270815D-06 Lambda=-1.53523804D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10300700 RMS(Int)= 0.04299826 Iteration 2 RMS(Cart)= 0.07535588 RMS(Int)= 0.00849868 Iteration 3 RMS(Cart)= 0.01188064 RMS(Int)= 0.00049123 Iteration 4 RMS(Cart)= 0.00020522 RMS(Int)= 0.00046917 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00046917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69366 -0.00135 0.00000 -0.00134 -0.00134 2.69232 R2 2.62700 -0.00290 0.00000 -0.00677 -0.00677 2.62023 R3 2.03281 -0.00023 0.00000 -0.00208 -0.00208 2.03073 R4 2.07651 -0.00039 0.00000 -0.00917 -0.00917 2.06734 R5 2.79909 -0.00031 0.00000 0.00575 0.00575 2.80484 R6 2.69035 0.00010 0.00000 0.00113 0.00113 2.69148 R7 2.07201 0.00040 0.00000 -0.00092 -0.00092 2.07108 R8 2.80115 0.00068 0.00000 0.01109 0.01109 2.81224 R9 2.03431 0.00007 0.00000 0.00366 0.00366 2.03796 R10 2.28880 -0.00039 0.00000 -0.00056 -0.00056 2.28824 R11 2.60132 -0.00086 0.00000 -0.00287 -0.00287 2.59844 R12 2.74883 -0.00003 0.00000 0.00010 0.00010 2.74894 R13 2.07059 0.00005 0.00000 0.00035 0.00035 2.07094 R14 2.06753 0.00001 0.00000 -0.00008 -0.00008 2.06745 R15 2.07337 -0.00008 0.00000 -0.00047 -0.00047 2.07289 R16 2.28582 -0.00069 0.00000 -0.00123 -0.00123 2.28459 R17 2.59985 -0.00014 0.00000 0.00248 0.00248 2.60234 R18 2.74674 -0.00114 0.00000 -0.00068 -0.00068 2.74606 R19 2.06803 0.00012 0.00000 0.00131 0.00131 2.06934 R20 2.07424 -0.00102 0.00000 -0.00305 -0.00305 2.07120 R21 2.07003 0.00020 0.00000 -0.00107 -0.00107 2.06896 A1 1.80879 -0.00246 0.00000 -0.00055 -0.00127 1.80751 A2 2.18433 0.00251 0.00000 0.03799 0.03737 2.22170 A3 2.27991 0.00005 0.00000 -0.02803 -0.02886 2.25105 A4 2.07539 0.00176 0.00000 0.02706 0.02699 2.10238 A5 2.19726 -0.00298 0.00000 -0.03095 -0.03104 2.16622 A6 1.94746 0.00135 0.00000 0.01436 0.01425 1.96171 A7 2.11965 0.00239 0.00000 0.04115 0.03971 2.15936 A8 2.10467 -0.00181 0.00000 -0.03630 -0.03717 2.06749 A9 2.00439 -0.00088 0.00000 -0.02901 -0.02959 1.97480 A10 1.79214 0.00091 0.00000 0.01170 0.01150 1.80363 A11 2.26384 0.00048 0.00000 0.01763 0.01736 2.28120 A12 2.22312 -0.00152 0.00000 -0.03252 -0.03266 2.19046 A13 2.22297 0.00004 0.00000 0.00042 0.00041 2.22338 A14 1.92375 -0.00029 0.00000 -0.00156 -0.00157 1.92218 A15 2.13460 0.00028 0.00000 0.00173 0.00172 2.13631 A16 2.04644 0.00006 0.00000 0.00195 0.00195 2.04839 A17 1.84450 -0.00005 0.00000 -0.00429 -0.00429 1.84021 A18 1.81841 0.00008 0.00000 0.00499 0.00499 1.82340 A19 1.94996 0.00002 0.00000 -0.00024 -0.00024 1.94972 A20 1.95532 0.00000 0.00000 0.00005 0.00005 1.95537 A21 1.94145 0.00002 0.00000 0.00127 0.00127 1.94272 A22 1.94823 -0.00006 0.00000 -0.00172 -0.00172 1.94651 A23 2.26186 0.00066 0.00000 0.00553 0.00547 2.26734 A24 1.88388 0.00015 0.00000 -0.00001 -0.00007 1.88382 A25 2.13743 -0.00080 0.00000 -0.00546 -0.00551 2.13192 A26 2.05957 -0.00247 0.00000 -0.01243 -0.01243 2.04713 A27 1.80977 0.00033 0.00000 -0.02700 -0.02707 1.78270 A28 1.95944 -0.00257 0.00000 -0.01832 -0.01841 1.94103 A29 1.84726 0.00154 0.00000 0.04077 0.04085 1.88812 A30 1.95033 0.00036 0.00000 0.00833 0.00804 1.95838 A31 1.95216 0.00005 0.00000 -0.00086 -0.00071 1.95145 A32 1.93886 0.00028 0.00000 -0.00305 -0.00300 1.93586 D1 -2.37946 -0.00043 0.00000 -0.01489 -0.01571 -2.39516 D2 1.16897 -0.00122 0.00000 -0.05146 -0.05240 1.11657 D3 0.62307 0.00014 0.00000 0.04582 0.04676 0.66983 D4 -2.11169 -0.00065 0.00000 0.00925 0.01007 -2.10162 D5 0.37659 -0.00108 0.00000 -0.00376 -0.00491 0.37169 D6 -2.67200 0.00060 0.00000 0.03449 0.03397 -2.63803 D7 -2.61510 -0.00196 0.00000 -0.07693 -0.07642 -2.69152 D8 0.61949 -0.00028 0.00000 -0.03869 -0.03754 0.58195 D9 -2.87105 0.00061 0.00000 0.01788 0.01783 -2.85322 D10 0.33552 0.00022 0.00000 0.00741 0.00736 0.34288 D11 0.65225 -0.00030 0.00000 -0.01991 -0.01986 0.63239 D12 -2.42436 -0.00069 0.00000 -0.03038 -0.03033 -2.45469 D13 1.01152 0.00204 0.00000 0.06834 0.06871 1.08023 D14 -2.22010 0.00055 0.00000 0.03489 0.03597 -2.18413 D15 -2.49664 0.00088 0.00000 -0.01611 -0.01719 -2.51383 D16 0.55493 -0.00060 0.00000 -0.04956 -0.04993 0.50501 D17 0.19940 0.00016 0.00000 -0.01858 -0.01961 0.17980 D18 -2.94555 0.00034 0.00000 0.00064 -0.00034 -2.94589 D19 2.99732 -0.00025 0.00000 -0.08348 -0.08250 2.91482 D20 -0.14763 -0.00006 0.00000 -0.06426 -0.06323 -0.21086 D21 -3.09845 0.00016 0.00000 0.00578 0.00578 -3.09267 D22 0.10424 -0.00020 0.00000 -0.00401 -0.00402 0.10022 D23 1.89727 -0.00017 0.00000 0.03986 0.03986 1.93713 D24 -2.32259 -0.00016 0.00000 0.04030 0.04030 -2.28230 D25 -0.21671 -0.00017 0.00000 0.04117 0.04117 -0.17554 D26 -3.07700 -0.00002 0.00000 0.01930 0.01935 -3.05765 D27 0.06152 0.00015 0.00000 0.03688 0.03683 0.09835 D28 -2.45651 0.00051 0.00000 -0.41273 -0.41311 -2.86962 D29 -0.34841 -0.00020 0.00000 -0.42917 -0.42889 -0.77730 D30 1.76962 -0.00035 0.00000 -0.41697 -0.41688 1.35274 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.757645 0.001800 NO RMS Displacement 0.169727 0.001200 NO Predicted change in Energy=-1.135071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708597 2.227669 0.226669 2 6 0 -1.699657 1.426247 -0.951235 3 6 0 0.092462 0.965407 0.067472 4 6 0 -0.713900 1.663907 1.011094 5 1 0 -2.298966 3.106266 0.411956 6 1 0 -1.777065 1.890829 -1.938649 7 1 0 0.629838 1.453951 -0.753322 8 1 0 -0.603492 1.620411 2.082989 9 6 0 -2.039054 -0.018442 -0.977759 10 8 0 -1.794707 -0.815153 -1.856274 11 8 0 -2.761455 -0.355551 0.142607 12 6 0 -3.124808 -1.754365 0.308050 13 1 0 -2.533449 -2.110656 1.159128 14 1 0 -4.195503 -1.734109 0.531969 15 1 0 -2.913711 -2.338146 -0.596320 16 6 0 0.700630 -0.330015 0.475723 17 8 0 0.497980 -1.007071 1.456589 18 8 0 1.622989 -0.686221 -0.482801 19 6 0 2.266029 -1.981501 -0.339952 20 1 0 3.118708 -1.891699 -1.021128 21 1 0 2.579700 -2.156501 0.695552 22 1 0 1.560920 -2.751221 -0.670159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424716 0.000000 3 C 2.205099 2.112304 0.000000 4 C 1.386568 2.208831 1.424270 0.000000 5 H 1.074616 2.244978 3.228138 2.225264 0.000000 6 H 2.192430 1.093990 2.894142 3.143691 2.697223 7 H 2.650906 2.338051 1.095971 2.227752 3.558920 8 H 2.244090 3.231995 2.230625 1.078443 2.806198 9 C 2.569993 1.484258 2.569792 2.922648 3.429674 10 O 3.688473 2.419091 3.229954 3.941533 4.558143 11 O 2.790806 2.344933 3.145698 3.004157 3.502944 12 C 4.227158 3.705826 4.219699 4.241619 4.931383 13 H 4.513416 4.202204 4.189186 4.192851 5.275369 14 H 4.687600 4.291503 5.088201 4.888521 5.200046 15 H 4.793357 3.971214 4.515657 4.841423 5.571010 16 C 3.522521 3.298794 1.488172 2.502648 4.561762 17 O 4.104293 4.067955 2.446377 2.966689 5.082687 18 O 4.482584 3.965088 2.318013 3.635364 5.528587 19 C 5.816857 5.264321 3.684380 4.898398 6.876767 20 H 6.467539 5.850666 4.301892 5.609024 7.508966 21 H 6.150633 5.819010 4.040686 5.053997 7.181819 22 H 6.023569 5.306750 4.063717 5.243546 7.097876 6 7 8 9 10 6 H 0.000000 7 H 2.718280 0.000000 8 H 4.198091 3.097333 0.000000 9 C 2.153431 3.056354 3.756975 0.000000 10 O 2.707293 3.499108 4.782129 1.210884 0.000000 11 O 3.216655 3.946879 3.510885 1.375037 2.267457 12 C 4.489043 5.051452 4.571275 2.417766 2.708429 13 H 5.116661 5.135199 4.301060 3.031183 3.364033 14 H 5.009289 5.924493 5.153738 3.142143 3.508847 15 H 4.580179 5.192436 5.309048 2.508295 2.271379 16 C 4.110999 2.167510 2.843976 3.116979 3.449677 17 O 5.010119 3.310245 2.917067 3.652393 4.033399 18 O 4.507887 2.374840 4.106220 3.755192 3.685607 19 C 5.822146 3.827574 5.203707 4.774321 4.488784 20 H 6.254435 4.178465 5.985418 5.487575 5.098830 21 H 6.503944 4.351616 5.130571 5.357625 5.238937 22 H 5.856606 4.307818 5.601399 4.530177 4.051600 11 12 13 14 15 11 O 0.000000 12 C 1.454674 0.000000 13 H 2.041004 1.095893 0.000000 14 H 2.026949 1.094047 1.815913 0.000000 15 H 2.121292 1.096927 1.810511 1.811322 0.000000 16 C 3.478168 4.085445 3.754596 5.093797 4.271455 17 O 3.574205 3.873265 3.239744 4.838625 4.198313 18 O 4.441151 4.930309 4.690513 5.998556 4.829429 19 C 5.305862 5.434393 5.029802 6.524787 5.198329 20 H 6.187920 6.384909 6.062040 7.478946 6.063815 21 H 5.663665 5.731778 5.134325 6.790327 5.646192 22 H 5.008268 4.889444 4.529952 5.967917 4.494264 16 17 18 19 20 16 C 0.000000 17 O 1.208954 0.000000 18 O 1.377096 2.264911 0.000000 19 C 2.417272 2.702420 1.453154 0.000000 20 H 3.244460 3.713471 1.995032 1.095047 0.000000 21 H 2.629691 2.496783 2.113181 1.096030 1.818692 22 H 2.813429 2.948722 2.074411 1.094845 1.813467 21 22 21 H 0.000000 22 H 1.804652 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 -1.751417 1.934341 0.091869 2 6 0 -1.547724 0.987403 -0.952944 3 6 0 0.360492 1.335296 -0.116576 4 6 0 -0.569227 1.880613 0.814443 5 1 0 -2.596283 2.584845 0.225458 6 1 0 -1.852632 1.218362 -1.977884 7 1 0 0.633641 1.822104 -1.059741 8 1 0 -0.374299 2.065665 1.858856 9 6 0 -1.362947 -0.468696 -0.732370 10 8 0 -0.919522 -1.280337 -1.513941 11 8 0 -1.840409 -0.823951 0.507207 12 6 0 -1.680302 -2.211717 0.912853 13 1 0 -0.942619 -2.195521 1.723128 14 1 0 -2.671920 -2.509377 1.266449 15 1 0 -1.344055 -2.841661 0.080173 16 6 0 1.409765 0.408948 0.388955 17 8 0 1.526593 -0.113115 1.473100 18 8 0 2.327441 0.216726 -0.619666 19 6 0 3.390290 -0.744613 -0.379174 20 1 0 4.107122 -0.497912 -1.169375 21 1 0 3.818426 -0.620264 0.622085 22 1 0 2.976221 -1.750286 -0.505084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2537708 0.7457171 0.6241955 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 429.1208061998 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 -0.004063 -0.006784 -0.025425 Ang= -3.05 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) = -0.149923493074 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9962 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 -0.000737668 -0.001377225 0.001197196 2 6 0.000549559 -0.000296136 0.001294695 3 6 0.002816315 -0.000747091 0.003188721 4 6 0.002510433 -0.000986108 -0.000662843 5 1 -0.000239498 0.000655515 -0.001912483 6 1 0.000338624 0.000345507 -0.000291671 7 1 -0.003309641 0.001085061 -0.000447392 8 1 -0.000544597 0.001215537 -0.000022330 9 6 0.000487486 0.000665901 -0.000893565 10 8 -0.000237422 -0.000211479 -0.000396238 11 8 -0.001243602 -0.000229505 0.000258246 12 6 0.000184087 -0.000060491 -0.000006469 13 1 0.000134264 -0.000051591 0.000023660 14 1 0.000069560 0.000154201 0.000042591 15 1 -0.000090742 -0.000058469 -0.000054350 16 6 0.000076566 -0.000051853 -0.000758207 17 8 -0.000391142 -0.000177340 -0.000403024 18 8 -0.000351769 -0.000589834 0.000550453 19 6 0.000015005 0.000327594 -0.000346966 20 1 0.000558858 -0.000656867 0.000098287 21 1 -0.000614684 0.001062613 -0.000532996 22 1 0.000020009 -0.000017940 0.000074680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309641 RMS 0.000944462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003498184 RMS 0.001053156 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30176 -0.00110 0.00128 0.00214 0.00695 Eigenvalues --- 0.01422 0.01440 0.01597 0.01724 0.02611 Eigenvalues --- 0.02887 0.04679 0.04977 0.05509 0.06010 Eigenvalues --- 0.06021 0.06042 0.06054 0.08582 0.09318 Eigenvalues --- 0.09470 0.09761 0.10520 0.11224 0.11312 Eigenvalues --- 0.11623 0.13009 0.13258 0.14201 0.14267 Eigenvalues --- 0.14497 0.14888 0.14966 0.15119 0.17208 Eigenvalues --- 0.17959 0.19604 0.21522 0.21879 0.25879 Eigenvalues --- 0.25910 0.26226 0.26251 0.26469 0.26694 Eigenvalues --- 0.26751 0.27682 0.27707 0.28470 0.35931 Eigenvalues --- 0.36220 0.37667 0.38963 0.41064 0.50593 Eigenvalues --- 0.50959 0.72328 0.80445 0.90856 0.91185 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.43140 0.41730 -0.30943 0.27764 -0.23081 D1 A3 D13 A12 A2 1 -0.22449 -0.21927 -0.19637 -0.19108 -0.18797 RFO step: Lambda0=1.339712263D-05 Lambda=-1.56656873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11449649 RMS(Int)= 0.04616429 Iteration 2 RMS(Cart)= 0.07927976 RMS(Int)= 0.00991653 Iteration 3 RMS(Cart)= 0.01472840 RMS(Int)= 0.00073421 Iteration 4 RMS(Cart)= 0.00031208 RMS(Int)= 0.00069576 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00069576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69232 -0.00012 0.00000 -0.00192 -0.00192 2.69041 R2 2.62023 0.00079 0.00000 0.00311 0.00311 2.62335 R3 2.03073 0.00034 0.00000 0.00453 0.00453 2.03526 R4 2.06734 0.00039 0.00000 0.00625 0.00625 2.07359 R5 2.80484 -0.00003 0.00000 -0.00540 -0.00540 2.79944 R6 2.69148 -0.00173 0.00000 -0.00433 -0.00433 2.68715 R7 2.07108 -0.00080 0.00000 0.00076 0.00076 2.07184 R8 2.81224 -0.00055 0.00000 -0.01530 -0.01530 2.79694 R9 2.03796 -0.00013 0.00000 -0.00208 -0.00208 2.03588 R10 2.28824 0.00038 0.00000 0.00038 0.00038 2.28862 R11 2.59844 0.00077 0.00000 0.00368 0.00368 2.60212 R12 2.74894 -0.00006 0.00000 -0.00085 -0.00085 2.74809 R13 2.07094 0.00011 0.00000 -0.00024 -0.00024 2.07070 R14 2.06745 -0.00006 0.00000 0.00023 0.00023 2.06768 R15 2.07289 0.00006 0.00000 0.00000 0.00000 2.07289 R16 2.28459 -0.00016 0.00000 -0.00010 -0.00010 2.28449 R17 2.60234 -0.00017 0.00000 0.00231 0.00231 2.60465 R18 2.74606 -0.00072 0.00000 -0.00145 -0.00145 2.74461 R19 2.06934 0.00032 0.00000 0.00086 0.00086 2.07020 R20 2.07120 -0.00085 0.00000 -0.00350 -0.00350 2.06769 R21 2.06896 -0.00002 0.00000 -0.00094 -0.00094 2.06802 A1 1.80751 0.00053 0.00000 0.01350 0.01263 1.82015 A2 2.22170 -0.00205 0.00000 -0.04246 -0.04313 2.17857 A3 2.25105 0.00138 0.00000 0.02337 0.02227 2.27332 A4 2.10238 -0.00116 0.00000 -0.01401 -0.01400 2.08838 A5 2.16622 0.00219 0.00000 0.02344 0.02345 2.18966 A6 1.96171 -0.00104 0.00000 -0.00952 -0.00951 1.95221 A7 2.15936 -0.00350 0.00000 -0.04710 -0.04959 2.10977 A8 2.06749 0.00297 0.00000 0.05070 0.04888 2.11638 A9 1.97480 0.00131 0.00000 0.03813 0.03674 2.01154 A10 1.80363 -0.00343 0.00000 -0.00426 -0.00435 1.79928 A11 2.28120 0.00067 0.00000 -0.02076 -0.02089 2.26031 A12 2.19046 0.00283 0.00000 0.02805 0.02799 2.21845 A13 2.22338 -0.00010 0.00000 0.00157 0.00156 2.22493 A14 1.92218 0.00032 0.00000 0.00084 0.00082 1.92300 A15 2.13631 -0.00024 0.00000 -0.00294 -0.00295 2.13336 A16 2.04839 -0.00006 0.00000 -0.00108 -0.00108 2.04732 A17 1.84021 0.00001 0.00000 0.00175 0.00175 1.84196 A18 1.82340 -0.00026 0.00000 0.00023 0.00023 1.82363 A19 1.94972 0.00013 0.00000 -0.00061 -0.00061 1.94911 A20 1.95537 0.00007 0.00000 -0.00004 -0.00004 1.95533 A21 1.94272 0.00000 0.00000 -0.00052 -0.00052 1.94220 A22 1.94651 0.00004 0.00000 -0.00065 -0.00065 1.94586 A23 2.26734 -0.00022 0.00000 -0.00518 -0.00520 2.26214 A24 1.88382 0.00040 0.00000 0.00813 0.00811 1.89193 A25 2.13192 -0.00018 0.00000 -0.00280 -0.00282 2.12910 A26 2.04713 -0.00122 0.00000 -0.01593 -0.01593 2.03121 A27 1.78270 0.00159 0.00000 -0.01077 -0.01086 1.77184 A28 1.94103 -0.00200 0.00000 -0.02351 -0.02353 1.91751 A29 1.88812 0.00023 0.00000 0.03179 0.03183 1.91995 A30 1.95838 -0.00003 0.00000 0.00356 0.00339 1.96176 A31 1.95145 -0.00007 0.00000 0.00027 0.00026 1.95171 A32 1.93586 0.00032 0.00000 -0.00128 -0.00119 1.93467 D1 -2.39516 0.00155 0.00000 0.03758 0.03659 -2.35857 D2 1.11657 0.00180 0.00000 0.04009 0.03912 1.15569 D3 0.66983 -0.00016 0.00000 -0.03383 -0.03285 0.63698 D4 -2.10162 0.00008 0.00000 -0.03131 -0.03033 -2.13195 D5 0.37169 -0.00085 0.00000 -0.01346 -0.01453 0.35716 D6 -2.63803 -0.00158 0.00000 -0.04139 -0.04201 -2.68004 D7 -2.69152 0.00111 0.00000 0.06364 0.06426 -2.62726 D8 0.58195 0.00039 0.00000 0.03571 0.03678 0.61873 D9 -2.85322 -0.00031 0.00000 0.01463 0.01463 -2.83859 D10 0.34288 0.00017 0.00000 0.02561 0.02561 0.36850 D11 0.63239 0.00001 0.00000 0.01850 0.01849 0.65088 D12 -2.45469 0.00048 0.00000 0.02947 0.02947 -2.42521 D13 1.08023 -0.00191 0.00000 -0.08623 -0.08511 0.99512 D14 -2.18413 -0.00142 0.00000 -0.06493 -0.06333 -2.24746 D15 -2.51383 0.00057 0.00000 0.03432 0.03272 -2.48110 D16 0.50501 0.00107 0.00000 0.05562 0.05450 0.55950 D17 0.17980 -0.00021 0.00000 -0.04458 -0.04630 0.13350 D18 -2.94589 -0.00049 0.00000 -0.05612 -0.05782 -3.00371 D19 2.91482 0.00074 0.00000 0.04164 0.04334 2.95817 D20 -0.21086 0.00047 0.00000 0.03010 0.03182 -0.17904 D21 -3.09267 -0.00012 0.00000 -0.02217 -0.02216 -3.11483 D22 0.10022 0.00032 0.00000 -0.01201 -0.01202 0.08820 D23 1.93713 -0.00013 0.00000 -0.00139 -0.00139 1.93574 D24 -2.28230 -0.00016 0.00000 -0.00056 -0.00056 -2.28286 D25 -0.17554 -0.00021 0.00000 -0.00153 -0.00153 -0.17707 D26 -3.05765 -0.00026 0.00000 -0.00672 -0.00671 -3.06436 D27 0.09835 -0.00051 0.00000 -0.01713 -0.01714 0.08121 D28 -2.86962 0.00034 0.00000 -0.41629 -0.41644 2.99713 D29 -0.77730 0.00027 0.00000 -0.42935 -0.42913 -1.20643 D30 1.35274 -0.00044 0.00000 -0.42467 -0.42475 0.92799 Item Value Threshold Converged? Maximum Force 0.003498 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.895561 0.001800 NO RMS Displacement 0.191394 0.001200 NO Predicted change in Energy=-1.214440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698329 2.207631 0.255175 2 6 0 -1.661609 1.392232 -0.911318 3 6 0 0.125800 0.980843 0.150502 4 6 0 -0.698839 1.689155 1.067176 5 1 0 -2.284717 3.104896 0.360141 6 1 0 -1.709240 1.860296 -1.902634 7 1 0 0.573769 1.488618 -0.711773 8 1 0 -0.606516 1.712724 2.140294 9 6 0 -2.005082 -0.047823 -0.964379 10 8 0 -1.722232 -0.841301 -1.834505 11 8 0 -2.796001 -0.387436 0.110421 12 6 0 -3.197253 -1.780112 0.229671 13 1 0 -2.660948 -2.166262 1.103725 14 1 0 -4.278000 -1.740310 0.395814 15 1 0 -2.950313 -2.351654 -0.673437 16 6 0 0.750941 -0.309310 0.518373 17 8 0 0.587518 -0.992112 1.502504 18 8 0 1.625593 -0.670366 -0.483820 19 6 0 2.264760 -1.967273 -0.346269 20 1 0 2.765343 -2.068354 -1.315456 21 1 0 2.972139 -1.946520 0.488242 22 1 0 1.508109 -2.743526 -0.196249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423702 0.000000 3 C 2.200776 2.119324 0.000000 4 C 1.388216 2.220254 1.421980 0.000000 5 H 1.077011 2.222181 3.219650 2.240364 0.000000 6 H 2.185612 1.097297 2.890706 3.141651 2.645818 7 H 2.571847 2.246335 1.096371 2.196452 3.454316 8 H 2.233979 3.244730 2.243036 1.077340 2.814862 9 C 2.582341 1.481401 2.615678 2.974992 3.431062 10 O 3.696392 2.417565 3.267366 3.983753 4.550311 11 O 2.821384 2.344784 3.226564 3.102531 3.538383 12 C 4.260225 3.704568 4.321091 4.356524 4.971222 13 H 4.558247 4.209746 4.310322 4.326136 5.336626 14 H 4.718127 4.285664 5.182500 5.002235 5.239320 15 H 4.818388 3.966614 4.609434 4.942369 5.593321 16 C 3.521816 3.280192 1.480076 2.529211 4.571331 17 O 4.125443 4.070651 2.435907 3.005565 5.132271 18 O 4.458412 3.904198 2.319102 3.657309 5.500491 19 C 5.787714 5.198262 3.676046 4.914287 6.850085 20 H 6.377719 5.633550 4.291132 5.638827 7.421135 21 H 6.254963 5.880277 4.096970 5.198979 7.291622 22 H 5.915994 5.259557 3.987723 5.110335 6.992792 6 7 8 9 10 6 H 0.000000 7 H 2.601620 0.000000 8 H 4.193214 3.094767 0.000000 9 C 2.146804 3.012463 3.833341 0.000000 10 O 2.702487 3.458420 4.854574 1.211086 0.000000 11 O 3.207138 3.943466 3.650328 1.376983 2.267534 12 C 4.473642 5.078535 4.749979 2.418233 2.705157 13 H 5.114403 5.207454 4.510177 3.032325 3.357069 14 H 4.984552 5.932317 5.333521 3.143373 3.509201 15 H 4.559793 5.212323 5.470798 2.507138 2.266590 16 C 4.076881 2.185679 2.926079 3.140477 3.454799 17 O 5.000629 3.325241 3.024670 3.701184 4.061196 18 O 4.420226 2.412365 4.188962 3.714875 3.614070 19 C 5.732821 3.864741 5.288629 4.722065 4.402132 20 H 5.983391 4.221312 6.132551 5.192567 4.681175 21 H 6.490258 4.358026 5.378300 5.521584 5.352923 22 H 5.870117 4.364607 5.457951 4.494369 4.091143 11 12 13 14 15 11 O 0.000000 12 C 1.454225 0.000000 13 H 2.041842 1.095768 0.000000 14 H 2.026830 1.094167 1.815883 0.000000 15 H 2.120471 1.096925 1.810085 1.811020 0.000000 16 C 3.571180 4.223133 3.928346 5.230013 4.392136 17 O 3.708332 4.070078 3.477094 5.045575 4.370276 18 O 4.470309 5.000045 4.809620 6.063906 4.878688 19 C 5.321255 5.495482 5.138549 6.588620 5.239444 20 H 5.982236 6.166284 5.941941 7.255670 5.758573 21 H 5.987063 6.177050 5.670871 7.253660 6.048890 22 H 4.916357 4.821826 4.405020 5.902207 4.500977 16 17 18 19 20 16 C 0.000000 17 O 1.208901 0.000000 18 O 1.378321 2.264200 0.000000 19 C 2.405846 2.679933 1.452385 0.000000 20 H 3.242681 3.720500 1.986207 1.095502 0.000000 21 H 2.759544 2.761529 2.094435 1.094177 1.819597 22 H 2.647527 2.607815 2.096305 1.094347 1.813593 21 22 21 H 0.000000 22 H 1.801979 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 -1.681669 1.983460 0.025077 2 6 0 -1.479814 0.983395 -0.967925 3 6 0 0.422751 1.353902 -0.110892 4 6 0 -0.509683 1.969067 0.768975 5 1 0 -2.511561 2.669569 0.047163 6 1 0 -1.749748 1.191632 -2.010917 7 1 0 0.618906 1.772438 -1.105065 8 1 0 -0.346516 2.249447 1.796315 9 6 0 -1.353589 -0.470021 -0.710636 10 8 0 -0.902921 -1.313526 -1.453689 11 8 0 -1.910671 -0.786816 0.508127 12 6 0 -1.840675 -2.175926 0.932680 13 1 0 -1.143662 -2.189688 1.778074 14 1 0 -2.862269 -2.420329 1.238974 15 1 0 -1.496664 -2.830391 0.122387 16 6 0 1.450167 0.415196 0.392965 17 8 0 1.587844 -0.056540 1.497478 18 8 0 2.313503 0.119683 -0.640036 19 6 0 3.338434 -0.870844 -0.361119 20 1 0 3.768463 -1.026944 -1.356525 21 1 0 4.065538 -0.463953 0.348093 22 1 0 2.879951 -1.783577 0.031701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336126 0.7437818 0.6149370 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 427.9827820206 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.017316 0.001830 0.015504 Ang= 2.67 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) = -0.149878833007 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9962 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 -0.000448463 0.001745294 -0.003957578 2 6 -0.001860208 0.000535945 0.000257006 3 6 -0.002101829 0.002158441 -0.001260233 4 6 -0.000214213 -0.002220363 0.000627473 5 1 0.000051243 -0.000553424 0.001572671 6 1 -0.000637072 0.000065623 0.000258445 7 1 0.003136531 -0.001404144 -0.000027789 8 1 0.000618539 -0.000802381 0.000046156 9 6 0.000178926 -0.000350923 0.001037742 10 8 -0.000061455 0.000157269 0.000052405 11 8 0.000209939 0.000688056 -0.000407889 12 6 0.000257384 -0.000159098 0.000030979 13 1 0.000008517 -0.000002063 -0.000040665 14 1 0.000096608 0.000186061 0.000092120 15 1 -0.000074051 -0.000187169 -0.000104288 16 6 0.001567045 0.001654096 0.001759327 17 8 -0.000525062 -0.000935589 0.000180367 18 8 -0.001284354 0.000002612 0.001698967 19 6 0.000885162 0.000023771 -0.001710147 20 1 0.000979455 -0.001223630 -0.000040974 21 1 -0.000524813 0.000794924 -0.000201150 22 1 -0.000257827 -0.000173307 0.000137057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003957578 RMS 0.001088767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007222167 RMS 0.001506166 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30077 -0.00109 0.00127 0.00221 0.00699 Eigenvalues --- 0.01424 0.01450 0.01606 0.01726 0.02619 Eigenvalues --- 0.03091 0.04687 0.04977 0.05538 0.06009 Eigenvalues --- 0.06021 0.06040 0.06054 0.08622 0.09395 Eigenvalues --- 0.09609 0.09803 0.10534 0.11235 0.11303 Eigenvalues --- 0.11664 0.13008 0.13259 0.14191 0.14268 Eigenvalues --- 0.14505 0.14882 0.14967 0.15201 0.17209 Eigenvalues --- 0.17967 0.19635 0.21525 0.21880 0.25879 Eigenvalues --- 0.25911 0.26226 0.26250 0.26477 0.26695 Eigenvalues --- 0.26753 0.27682 0.27706 0.28476 0.35932 Eigenvalues --- 0.36222 0.37678 0.38966 0.41066 0.50595 Eigenvalues --- 0.50960 0.72340 0.80460 0.90859 0.91186 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42946 0.42079 -0.30440 0.27724 -0.23246 D1 A3 D13 A12 R6 1 -0.21964 -0.21367 -0.20221 -0.18934 -0.18773 RFO step: Lambda0=2.409409928D-04 Lambda=-1.51414515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12424829 RMS(Int)= 0.04025701 Iteration 2 RMS(Cart)= 0.07477516 RMS(Int)= 0.00740583 Iteration 3 RMS(Cart)= 0.00885578 RMS(Int)= 0.00062224 Iteration 4 RMS(Cart)= 0.00010658 RMS(Int)= 0.00061856 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00061856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69041 -0.00155 0.00000 0.00268 0.00268 2.69309 R2 2.62335 0.00314 0.00000 0.00126 0.00126 2.62460 R3 2.03526 -0.00034 0.00000 -0.00500 -0.00500 2.03026 R4 2.07359 -0.00018 0.00000 -0.00297 -0.00297 2.07062 R5 2.79944 -0.00049 0.00000 0.00152 0.00152 2.80096 R6 2.68715 0.00029 0.00000 0.00375 0.00375 2.69091 R7 2.07184 0.00065 0.00000 -0.00226 -0.00226 2.06958 R8 2.79694 0.00068 0.00000 0.01726 0.01726 2.81420 R9 2.03588 0.00008 0.00000 -0.00015 -0.00015 2.03573 R10 2.28862 -0.00016 0.00000 -0.00116 -0.00116 2.28746 R11 2.60212 -0.00075 0.00000 -0.00127 -0.00127 2.60085 R12 2.74809 0.00007 0.00000 0.00038 0.00038 2.74847 R13 2.07070 -0.00003 0.00000 0.00055 0.00055 2.07125 R14 2.06768 -0.00007 0.00000 0.00000 0.00000 2.06768 R15 2.07289 0.00017 0.00000 -0.00044 -0.00044 2.07245 R16 2.28449 0.00075 0.00000 -0.00136 -0.00136 2.28313 R17 2.60465 0.00011 0.00000 0.00085 0.00085 2.60549 R18 2.74461 0.00082 0.00000 -0.00100 -0.00100 2.74361 R19 2.07020 0.00060 0.00000 0.00003 0.00003 2.07023 R20 2.06769 -0.00048 0.00000 -0.00260 -0.00260 2.06509 R21 2.06802 0.00032 0.00000 0.00181 0.00181 2.06982 A1 1.82015 0.00313 0.00000 -0.01736 -0.01782 1.80232 A2 2.17857 -0.00007 0.00000 0.03411 0.03371 2.21228 A3 2.27332 -0.00271 0.00000 -0.00884 -0.00937 2.26395 A4 2.08838 0.00044 0.00000 0.00364 0.00361 2.09199 A5 2.18966 -0.00153 0.00000 -0.01595 -0.01599 2.17368 A6 1.95221 0.00100 0.00000 0.00790 0.00786 1.96007 A7 2.10977 0.00429 0.00000 0.05431 0.05168 2.16145 A8 2.11638 -0.00352 0.00000 -0.04833 -0.04996 2.06642 A9 2.01154 -0.00134 0.00000 -0.03614 -0.03727 1.97427 A10 1.79928 0.00722 0.00000 -0.00105 -0.00106 1.79823 A11 2.26031 -0.00270 0.00000 0.01478 0.01477 2.27508 A12 2.21845 -0.00448 0.00000 -0.01442 -0.01442 2.20403 A13 2.22493 0.00025 0.00000 -0.00021 -0.00021 2.22473 A14 1.92300 -0.00063 0.00000 -0.00214 -0.00215 1.92086 A15 2.13336 0.00039 0.00000 0.00252 0.00252 2.13587 A16 2.04732 0.00002 0.00000 -0.00182 -0.00182 2.04549 A17 1.84196 0.00000 0.00000 0.00419 0.00419 1.84615 A18 1.82363 -0.00035 0.00000 -0.00540 -0.00540 1.81823 A19 1.94911 0.00030 0.00000 -0.00157 -0.00157 1.94755 A20 1.95533 0.00001 0.00000 -0.00150 -0.00150 1.95383 A21 1.94220 -0.00002 0.00000 0.00146 0.00146 1.94367 A22 1.94586 0.00005 0.00000 0.00242 0.00242 1.94827 A23 2.26214 0.00058 0.00000 0.00881 0.00881 2.27095 A24 1.89193 -0.00067 0.00000 -0.00559 -0.00559 1.88634 A25 2.12910 0.00010 0.00000 -0.00321 -0.00321 2.12589 A26 2.03121 0.00181 0.00000 0.00463 0.00463 2.03583 A27 1.77184 0.00263 0.00000 0.01005 0.00995 1.78180 A28 1.91751 -0.00182 0.00000 -0.02731 -0.02729 1.89021 A29 1.91995 -0.00015 0.00000 0.02142 0.02138 1.94132 A30 1.96176 -0.00041 0.00000 -0.00384 -0.00387 1.95790 A31 1.95171 -0.00030 0.00000 0.00173 0.00155 1.95326 A32 1.93467 0.00016 0.00000 -0.00125 -0.00119 1.93348 D1 -2.35857 -0.00183 0.00000 -0.02720 -0.02762 -2.38619 D2 1.15569 -0.00173 0.00000 -0.01409 -0.01453 1.14116 D3 0.63698 0.00021 0.00000 0.02244 0.02288 0.65985 D4 -2.13195 0.00031 0.00000 0.03555 0.03597 -2.09598 D5 0.35716 0.00210 0.00000 0.01884 0.01841 0.37557 D6 -2.68004 0.00183 0.00000 0.02704 0.02669 -2.65335 D7 -2.62726 -0.00046 0.00000 -0.03959 -0.03923 -2.66649 D8 0.61873 -0.00073 0.00000 -0.03139 -0.03096 0.58777 D9 -2.83859 -0.00014 0.00000 -0.03156 -0.03157 -2.87016 D10 0.36850 -0.00037 0.00000 -0.03454 -0.03454 0.33395 D11 0.65088 0.00000 0.00000 -0.01900 -0.01900 0.63188 D12 -2.42521 -0.00023 0.00000 -0.02198 -0.02198 -2.44719 D13 0.99512 0.00126 0.00000 0.07567 0.07688 1.07200 D14 -2.24746 0.00163 0.00000 0.07009 0.07138 -2.17608 D15 -2.48110 -0.00104 0.00000 -0.03857 -0.03986 -2.52096 D16 0.55950 -0.00066 0.00000 -0.04415 -0.04537 0.51414 D17 0.13350 0.00095 0.00000 0.13916 0.13740 0.27089 D18 -3.00371 0.00056 0.00000 0.13559 0.13382 -2.86989 D19 2.95817 -0.00017 0.00000 0.04764 0.04942 3.00758 D20 -0.17904 -0.00056 0.00000 0.04408 0.04584 -0.13320 D21 -3.11483 0.00021 0.00000 0.03170 0.03170 -3.08313 D22 0.08820 0.00000 0.00000 0.02901 0.02901 0.11721 D23 1.93574 -0.00004 0.00000 -0.08071 -0.08071 1.85503 D24 -2.28286 -0.00019 0.00000 -0.08300 -0.08301 -2.36587 D25 -0.17707 -0.00018 0.00000 -0.08425 -0.08425 -0.26132 D26 -3.06436 -0.00026 0.00000 -0.06145 -0.06146 -3.12582 D27 0.08121 -0.00062 0.00000 -0.06472 -0.06471 0.01650 D28 2.99713 0.00040 0.00000 -0.39859 -0.39846 2.59867 D29 -1.20643 0.00053 0.00000 -0.40958 -0.40951 -1.61594 D30 0.92799 -0.00058 0.00000 -0.41506 -0.41527 0.51272 Item Value Threshold Converged? Maximum Force 0.007222 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.764026 0.001800 NO RMS Displacement 0.166181 0.001200 NO Predicted change in Energy=-1.091995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696447 2.207445 0.264009 2 6 0 -1.684827 1.428697 -0.929466 3 6 0 0.088131 0.930282 0.083288 4 6 0 -0.713517 1.611104 1.043249 5 1 0 -2.270170 3.097521 0.445310 6 1 0 -1.738826 1.924617 -1.905046 7 1 0 0.629362 1.432456 -0.725596 8 1 0 -0.610487 1.555758 2.114143 9 6 0 -2.066893 -0.001502 -1.003534 10 8 0 -1.839141 -0.778882 -1.903007 11 8 0 -2.819060 -0.346692 0.096154 12 6 0 -3.216026 -1.740483 0.219123 13 1 0 -2.590147 -2.159453 1.015415 14 1 0 -4.270087 -1.694344 0.509003 15 1 0 -3.079526 -2.283579 -0.723826 16 6 0 0.686036 -0.380166 0.461414 17 8 0 0.421231 -1.121098 1.378255 18 8 0 1.677560 -0.676877 -0.449544 19 6 0 2.375479 -1.936541 -0.265065 20 1 0 2.630628 -2.210410 -1.294654 21 1 0 3.263263 -1.750899 0.344515 22 1 0 1.728357 -2.682920 0.208056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425119 0.000000 3 C 2.201936 2.101777 0.000000 4 C 1.388881 2.206427 1.423967 0.000000 5 H 1.074367 2.240002 3.223285 2.233862 0.000000 6 H 2.187827 1.095723 2.877490 3.137195 2.679964 7 H 2.643731 2.323154 1.095173 2.228015 3.542704 8 H 2.242098 3.230156 2.236886 1.077261 2.813643 9 C 2.573585 1.482204 2.587186 2.936230 3.427012 10 O 3.692488 2.417643 3.252843 3.957207 4.552678 11 O 2.795005 2.343159 3.175309 3.027089 3.505110 12 C 4.230516 3.702368 4.250751 4.263199 4.934783 13 H 4.520300 4.180549 4.193864 4.211842 5.297469 14 H 4.680555 4.301877 5.105287 4.884730 5.192850 15 H 4.801877 3.970953 4.584145 4.887649 5.565804 16 C 3.522914 3.290520 1.489209 2.502486 4.564397 17 O 4.099427 4.032680 2.448684 2.977383 5.090263 18 O 4.495819 3.996175 2.322317 3.630500 5.534566 19 C 5.833792 5.315293 3.684018 4.882557 6.886834 20 H 6.377339 5.656820 4.269305 5.590444 7.430978 21 H 6.346156 6.018011 4.163946 5.254148 7.357733 22 H 5.970602 5.463440 3.970030 5.009884 7.032639 6 7 8 9 10 6 H 0.000000 7 H 2.691029 0.000000 8 H 4.190834 3.101056 0.000000 9 C 2.151810 3.066476 3.777047 0.000000 10 O 2.705360 3.517075 4.805999 1.210473 0.000000 11 O 3.214118 3.966391 3.545334 1.376309 2.267968 12 C 4.486331 5.074154 4.609245 2.416495 2.706275 13 H 5.092491 5.128174 4.350753 3.001117 3.314691 14 H 5.033069 5.941861 5.150952 3.163470 3.544766 15 H 4.571834 5.250216 5.375010 2.512278 2.278846 16 C 4.097818 2.167442 2.856622 3.141350 3.482238 17 O 4.972151 3.315139 2.961677 3.621764 3.999134 18 O 4.534088 2.371542 4.097842 3.844993 3.806593 19 C 5.875848 3.822455 5.174242 4.901468 4.667553 20 H 6.046748 4.195160 6.025674 5.199109 4.732674 21 H 6.602337 4.268059 5.391800 5.769593 5.659568 22 H 6.141332 4.360713 5.202860 4.802279 4.561688 11 12 13 14 15 11 O 0.000000 12 C 1.454426 0.000000 13 H 2.045371 1.096057 0.000000 14 H 2.022890 1.094168 1.815207 0.000000 15 H 2.119373 1.096694 1.811038 1.812319 0.000000 16 C 3.524235 4.139475 3.769105 5.127619 4.382606 17 O 3.569730 3.867410 3.205969 4.805484 4.245634 18 O 4.541630 5.052282 4.749470 6.109710 5.028578 19 C 5.444386 5.615853 5.132910 6.694878 5.485251 20 H 5.925107 6.057699 5.709248 7.151180 5.739082 21 H 6.247251 6.480511 5.905882 7.535358 6.454153 22 H 5.113657 5.033412 4.424402 6.086804 4.913616 16 17 18 19 20 16 C 0.000000 17 O 1.208180 0.000000 18 O 1.378768 2.261977 0.000000 19 C 2.409210 2.680397 1.451854 0.000000 20 H 3.196092 3.634897 1.993558 1.095517 0.000000 21 H 2.921417 3.089080 2.073285 1.092800 1.816109 22 H 2.540335 2.348879 2.111689 1.095304 1.815350 21 22 21 H 0.000000 22 H 1.800894 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 -1.655604 1.997425 0.140739 2 6 0 -1.499170 1.059061 -0.920376 3 6 0 0.420167 1.303132 -0.099375 4 6 0 -0.471033 1.871431 0.854817 5 1 0 -2.464938 2.691949 0.270665 6 1 0 -1.791571 1.334520 -1.939803 7 1 0 0.702052 1.792475 -1.037718 8 1 0 -0.264346 2.040563 1.898448 9 6 0 -1.411203 -0.409214 -0.737723 10 8 0 -1.025939 -1.229312 -1.540378 11 8 0 -1.917262 -0.763008 0.492301 12 6 0 -1.838055 -2.166639 0.864994 13 1 0 -1.045566 -2.230376 1.619474 14 1 0 -2.823077 -2.387888 1.286876 15 1 0 -1.617217 -2.802204 -0.001047 16 6 0 1.434038 0.321143 0.375500 17 8 0 1.498360 -0.289972 1.415740 18 8 0 2.386498 0.178507 -0.611149 19 6 0 3.462039 -0.760281 -0.347015 20 1 0 3.701814 -1.123302 -1.352441 21 1 0 4.293432 -0.211925 0.102768 22 1 0 3.129092 -1.569881 0.311305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2729739 0.7254408 0.6095744 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 428.0736440480 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.026062 -0.002248 0.003467 Ang= -3.02 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) = -0.150009522811 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9962 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 0.001280187 -0.002216978 0.002626184 2 6 0.001741665 0.000440128 -0.000179443 3 6 0.001523504 -0.003171612 0.002139308 4 6 -0.000545713 0.003046940 -0.001777514 5 1 -0.000282325 0.000212946 -0.000599963 6 1 0.000500512 -0.000130552 -0.000192535 7 1 -0.002310378 0.001575828 -0.000252108 8 1 -0.000112865 0.000466388 0.000069778 9 6 -0.000764123 -0.000123870 0.000541760 10 8 0.000355281 -0.000381074 -0.000490766 11 8 -0.000407467 0.000007108 -0.000362226 12 6 0.000052066 -0.000096505 0.000216245 13 1 0.000139379 -0.000105219 -0.000123164 14 1 0.000080002 0.000160689 -0.000008969 15 1 -0.000090373 -0.000203068 -0.000034096 16 6 -0.000385589 0.001498283 -0.002696656 17 8 -0.001031127 -0.000172053 0.001257782 18 8 -0.000799921 0.000771462 0.002437491 19 6 0.000696776 -0.000551505 -0.002679260 20 1 0.001000491 -0.001574696 -0.000040501 21 1 -0.000165995 0.001060595 0.000094875 22 1 -0.000473986 -0.000513234 0.000053778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003171612 RMS 0.001166623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005419650 RMS 0.001352569 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30066 -0.00045 0.00127 0.00224 0.00701 Eigenvalues --- 0.01425 0.01451 0.01616 0.01728 0.02621 Eigenvalues --- 0.03225 0.04687 0.04977 0.05534 0.06008 Eigenvalues --- 0.06020 0.06042 0.06054 0.08628 0.09358 Eigenvalues --- 0.09639 0.09846 0.10537 0.11243 0.11302 Eigenvalues --- 0.11695 0.13008 0.13260 0.14188 0.14269 Eigenvalues --- 0.14512 0.14900 0.14968 0.15265 0.17215 Eigenvalues --- 0.17972 0.19651 0.21533 0.21880 0.25879 Eigenvalues --- 0.25914 0.26226 0.26251 0.26483 0.26695 Eigenvalues --- 0.26753 0.27682 0.27706 0.28478 0.35932 Eigenvalues --- 0.36219 0.37676 0.38968 0.41066 0.50610 Eigenvalues --- 0.50960 0.72348 0.80485 0.90861 0.91189 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42904 0.41846 -0.30565 0.27667 -0.23229 D1 A3 D13 A2 A12 1 -0.22037 -0.21605 -0.20440 -0.19021 -0.18855 RFO step: Lambda0=1.564676182D-04 Lambda=-8.73441283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09574086 RMS(Int)= 0.03860200 Iteration 2 RMS(Cart)= 0.07451610 RMS(Int)= 0.00687370 Iteration 3 RMS(Cart)= 0.00707302 RMS(Int)= 0.00038563 Iteration 4 RMS(Cart)= 0.00003931 RMS(Int)= 0.00038460 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69309 0.00078 0.00000 -0.00154 -0.00154 2.69155 R2 2.62460 -0.00367 0.00000 -0.00505 -0.00505 2.61956 R3 2.03026 0.00023 0.00000 0.00317 0.00317 2.03343 R4 2.07062 0.00009 0.00000 0.00101 0.00101 2.07163 R5 2.80096 0.00089 0.00000 0.00234 0.00234 2.80330 R6 2.69091 -0.00079 0.00000 -0.00037 -0.00037 2.69053 R7 2.06958 -0.00023 0.00000 0.00397 0.00397 2.07355 R8 2.81420 -0.00132 0.00000 -0.01502 -0.01502 2.79918 R9 2.03573 0.00003 0.00000 0.00085 0.00085 2.03658 R10 2.28746 0.00068 0.00000 0.00140 0.00140 2.28886 R11 2.60085 -0.00007 0.00000 -0.00181 -0.00181 2.59904 R12 2.74847 0.00019 0.00000 0.00105 0.00105 2.74952 R13 2.07125 0.00003 0.00000 -0.00004 -0.00004 2.07121 R14 2.06768 -0.00007 0.00000 0.00014 0.00014 2.06781 R15 2.07245 0.00012 0.00000 -0.00068 -0.00068 2.07177 R16 2.28313 0.00129 0.00000 0.00286 0.00286 2.28599 R17 2.60549 0.00045 0.00000 -0.00455 -0.00455 2.60095 R18 2.74361 0.00155 0.00000 0.00169 0.00169 2.74530 R19 2.07023 0.00066 0.00000 -0.00001 -0.00001 2.07022 R20 2.06509 0.00010 0.00000 0.00129 0.00129 2.06638 R21 2.06982 0.00065 0.00000 0.00514 0.00514 2.07497 A1 1.80232 -0.00272 0.00000 0.01424 0.01422 1.81654 A2 2.21228 0.00062 0.00000 -0.01184 -0.01186 2.20042 A3 2.26395 0.00197 0.00000 -0.00342 -0.00344 2.26051 A4 2.09199 -0.00005 0.00000 -0.00240 -0.00242 2.08957 A5 2.17368 0.00069 0.00000 0.01074 0.01072 2.18440 A6 1.96007 -0.00054 0.00000 -0.00495 -0.00497 1.95511 A7 2.16145 -0.00364 0.00000 -0.04458 -0.04601 2.11544 A8 2.06642 0.00317 0.00000 0.04293 0.04199 2.10841 A9 1.97427 0.00121 0.00000 0.03178 0.03115 2.00542 A10 1.79823 -0.00542 0.00000 0.00231 0.00231 1.80054 A11 2.27508 0.00234 0.00000 -0.00340 -0.00340 2.27167 A12 2.20403 0.00298 0.00000 0.00068 0.00068 2.20471 A13 2.22473 -0.00042 0.00000 -0.00299 -0.00299 2.22174 A14 1.92086 0.00053 0.00000 0.00302 0.00301 1.92387 A15 2.13587 -0.00010 0.00000 0.00021 0.00021 2.13608 A16 2.04549 0.00023 0.00000 -0.00327 -0.00327 2.04223 A17 1.84615 0.00006 0.00000 0.01364 0.01365 1.85980 A18 1.81823 -0.00030 0.00000 -0.01005 -0.01006 1.80817 A19 1.94755 0.00030 0.00000 -0.00451 -0.00452 1.94303 A20 1.95383 0.00012 0.00000 0.00128 0.00130 1.95514 A21 1.94367 -0.00016 0.00000 -0.00327 -0.00326 1.94040 A22 1.94827 -0.00002 0.00000 0.00297 0.00295 1.95122 A23 2.27095 -0.00093 0.00000 -0.00993 -0.00997 2.26098 A24 1.88634 -0.00043 0.00000 0.00042 0.00038 1.88672 A25 2.12589 0.00137 0.00000 0.00952 0.00948 2.13537 A26 2.03583 0.00357 0.00000 0.01987 0.01987 2.05570 A27 1.78180 0.00309 0.00000 0.02969 0.02960 1.81140 A28 1.89021 -0.00216 0.00000 -0.04303 -0.04295 1.84726 A29 1.94132 -0.00012 0.00000 0.01702 0.01690 1.95822 A30 1.95790 -0.00039 0.00000 -0.00391 -0.00375 1.95415 A31 1.95326 -0.00071 0.00000 -0.00559 -0.00590 1.94736 A32 1.93348 0.00038 0.00000 0.00612 0.00616 1.93964 D1 -2.38619 0.00120 0.00000 -0.00021 -0.00022 -2.38641 D2 1.14116 0.00101 0.00000 -0.00999 -0.01001 1.13115 D3 0.65985 -0.00015 0.00000 -0.01058 -0.01057 0.64929 D4 -2.09598 -0.00034 0.00000 -0.02037 -0.02036 -2.11634 D5 0.37557 -0.00202 0.00000 -0.00983 -0.00984 0.36573 D6 -2.65335 -0.00114 0.00000 -0.00606 -0.00608 -2.65943 D7 -2.66649 -0.00049 0.00000 0.00159 0.00160 -2.66489 D8 0.58777 0.00038 0.00000 0.00535 0.00536 0.59313 D9 -2.87016 0.00030 0.00000 0.04745 0.04745 -2.82271 D10 0.33395 0.00019 0.00000 0.04315 0.04315 0.37710 D11 0.63188 0.00005 0.00000 0.03812 0.03812 0.67000 D12 -2.44719 -0.00006 0.00000 0.03382 0.03382 -2.41337 D13 1.07200 -0.00061 0.00000 -0.05213 -0.05121 1.02080 D14 -2.17608 -0.00146 0.00000 -0.05605 -0.05514 -2.23122 D15 -2.52096 0.00173 0.00000 0.03655 0.03564 -2.48532 D16 0.51414 0.00088 0.00000 0.03263 0.03171 0.54585 D17 0.27089 -0.00029 0.00000 -0.00743 -0.00860 0.26229 D18 -2.86989 -0.00049 0.00000 -0.02487 -0.02596 -2.89585 D19 3.00758 0.00051 0.00000 0.05235 0.05345 3.06103 D20 -0.13320 0.00031 0.00000 0.03492 0.03609 -0.09711 D21 -3.08313 0.00010 0.00000 0.01145 0.01145 -3.07168 D22 0.11721 0.00001 0.00000 0.00755 0.00754 0.12476 D23 1.85503 -0.00018 0.00000 -0.17614 -0.17612 1.67890 D24 -2.36587 -0.00015 0.00000 -0.17330 -0.17334 -2.53921 D25 -0.26132 -0.00020 0.00000 -0.17824 -0.17821 -0.43953 D26 -3.12582 0.00033 0.00000 0.01687 0.01695 -3.10887 D27 0.01650 0.00015 0.00000 0.00120 0.00112 0.01762 D28 2.59867 0.00044 0.00000 -0.38697 -0.38656 2.21211 D29 -1.61594 0.00061 0.00000 -0.39500 -0.39512 -2.01106 D30 0.51272 -0.00042 0.00000 -0.40521 -0.40550 0.10722 Item Value Threshold Converged? Maximum Force 0.005420 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.721212 0.001800 NO RMS Displacement 0.157543 0.001200 NO Predicted change in Energy=-5.801997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695878 2.215871 0.261451 2 6 0 -1.657814 1.426997 -0.923823 3 6 0 0.095587 0.940028 0.159149 4 6 0 -0.733197 1.643707 1.078427 5 1 0 -2.274328 3.111244 0.408353 6 1 0 -1.693579 1.916629 -1.904009 7 1 0 0.601768 1.460630 -0.663509 8 1 0 -0.661548 1.615335 2.153379 9 6 0 -2.019931 -0.009220 -1.006010 10 8 0 -1.725534 -0.791324 -1.882753 11 8 0 -2.831974 -0.356032 0.048459 12 6 0 -3.204194 -1.757958 0.162605 13 1 0 -2.501602 -2.210979 0.871428 14 1 0 -4.222806 -1.722149 0.560737 15 1 0 -3.164930 -2.261434 -0.810492 16 6 0 0.674125 -0.376654 0.513808 17 8 0 0.379214 -1.130568 1.412694 18 8 0 1.662144 -0.669372 -0.398610 19 6 0 2.346345 -1.944456 -0.270131 20 1 0 2.248980 -2.394289 -1.264274 21 1 0 3.385527 -1.702765 -0.030569 22 1 0 1.898519 -2.579206 0.505887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424306 0.000000 3 C 2.201724 2.117637 0.000000 4 C 1.386209 2.216052 1.423770 0.000000 5 H 1.076047 2.234160 3.223784 2.231087 0.000000 6 H 2.186040 1.096259 2.900257 3.145115 2.666719 7 H 2.589424 2.274776 1.097274 2.202269 3.485016 8 H 2.238274 3.239937 2.237464 1.077711 2.807831 9 C 2.581182 1.483443 2.595012 2.955119 3.435468 10 O 3.693469 2.417660 3.237812 3.960138 4.558550 11 O 2.819711 2.345885 3.203535 3.076467 3.530226 12 C 4.251601 3.703452 4.262358 4.303009 4.963283 13 H 4.540734 4.143642 4.145066 4.246022 5.347163 14 H 4.688597 4.324375 5.088907 4.875895 5.213586 15 H 4.832540 3.986071 4.671245 4.973074 5.580719 16 C 3.521617 3.279921 1.481263 2.526105 4.568362 17 O 4.102441 4.018699 2.437045 3.007623 5.103230 18 O 4.476228 3.961406 2.314165 3.642750 5.517251 19 C 5.824987 5.275159 3.683807 4.917021 6.882664 20 H 6.256462 5.475506 4.216740 5.539588 7.319077 21 H 6.423524 6.002383 4.224222 5.421498 7.443205 22 H 5.997683 5.544478 3.969357 5.008665 7.057151 6 7 8 9 10 6 H 0.000000 7 H 2.648659 0.000000 8 H 4.197412 3.091077 0.000000 9 C 2.149839 3.025074 3.803436 0.000000 10 O 2.708225 3.460374 4.818136 1.211212 0.000000 11 O 3.205162 3.949397 3.609394 1.375353 2.267878 12 C 4.478331 5.052437 4.669833 2.413757 2.702649 13 H 5.039157 5.046548 4.435074 2.933346 3.194248 14 H 5.070766 5.908077 5.133991 3.200230 3.615722 15 H 4.562550 5.297488 5.484596 2.534110 2.320092 16 C 4.087911 2.183329 2.905208 3.114931 3.416698 17 O 4.958065 3.327831 3.028496 3.586565 3.924924 18 O 4.496055 2.394051 4.139091 3.789777 3.700530 19 C 5.822244 3.846155 5.252898 4.832289 4.528848 20 H 5.876823 4.234929 6.019020 4.896820 4.329986 21 H 6.512075 4.261103 5.670823 5.747918 5.512192 22 H 6.238854 4.401060 5.182890 4.923912 4.694240 11 12 13 14 15 11 O 0.000000 12 C 1.454983 0.000000 13 H 2.056028 1.096036 0.000000 14 H 2.015718 1.094240 1.816047 0.000000 15 H 2.116416 1.096334 1.808703 1.813891 0.000000 16 C 3.536906 4.131913 3.684818 5.078631 4.477110 17 O 3.573901 3.846707 3.123997 4.717455 4.333863 18 O 4.527156 5.018090 4.618044 6.054859 5.099505 19 C 5.425824 5.570505 4.987662 6.625217 5.546766 20 H 5.629728 5.672566 5.211799 6.757695 5.434518 21 H 6.362173 6.592783 5.977472 7.631301 6.620338 22 H 5.246837 5.179766 4.430606 6.181276 5.241407 16 17 18 19 20 16 C 0.000000 17 O 1.209692 0.000000 18 O 1.376361 2.267032 0.000000 19 C 2.422578 2.713654 1.452748 0.000000 20 H 3.116503 3.501310 2.017198 1.095513 0.000000 21 H 3.067021 3.383539 2.042891 1.093483 1.814379 22 H 2.520007 2.286731 2.126371 1.098025 1.813970 21 22 21 H 0.000000 22 H 1.807520 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 -1.683670 1.987834 0.092120 2 6 0 -1.494896 1.027478 -0.942640 3 6 0 0.410744 1.328363 -0.069491 4 6 0 -0.517321 1.914012 0.837610 5 1 0 -2.508578 2.673492 0.177433 6 1 0 -1.777257 1.275468 -1.972473 7 1 0 0.641868 1.802678 -1.031581 8 1 0 -0.344292 2.125277 1.880149 9 6 0 -1.370806 -0.436410 -0.737129 10 8 0 -0.915598 -1.250081 -1.510279 11 8 0 -1.925835 -0.796096 0.468758 12 6 0 -1.804916 -2.191764 0.861779 13 1 0 -0.931946 -2.256028 1.521391 14 1 0 -2.738711 -2.390333 1.396529 15 1 0 -1.689775 -2.843576 -0.012196 16 6 0 1.419123 0.351320 0.402421 17 8 0 1.470131 -0.260148 1.444947 18 8 0 2.362479 0.198231 -0.588041 19 6 0 3.436264 -0.753150 -0.359268 20 1 0 3.403431 -1.401087 -1.242018 21 1 0 4.355369 -0.162060 -0.319741 22 1 0 3.293333 -1.325189 0.567016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588078 0.7377272 0.6138497 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 428.3879993873 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.006507 0.003205 -0.006194 Ang= 1.09 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) = -0.150217990216 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9962 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 -0.002097998 0.000112601 -0.001800323 2 6 -0.001970354 0.001071462 0.000560013 3 6 -0.001151031 0.003242949 -0.000786491 4 6 0.002591074 -0.003762446 0.000862991 5 1 0.000065633 0.000070708 -0.000446480 6 1 0.000165022 -0.000005352 -0.000004961 7 1 0.001437653 -0.001308495 0.000182405 8 1 -0.000001733 0.000267291 -0.000065168 9 6 0.001140216 0.000183080 0.000337993 10 8 -0.000424433 0.000245327 0.000107024 11 8 -0.000508088 0.000283345 0.000024715 12 6 0.000288642 -0.000099652 -0.000154182 13 1 0.000049165 -0.000010658 0.000022246 14 1 0.000136648 0.000244795 0.000060796 15 1 -0.000110106 -0.000087772 -0.000060290 16 6 -0.000296452 -0.000706110 0.000759594 17 8 0.000527798 -0.000091675 0.000187621 18 8 0.000350026 0.000577483 0.001458888 19 6 -0.000237174 -0.000467626 -0.000883337 20 1 0.000345670 -0.001023362 0.000049750 21 1 0.000098060 0.000391364 0.000070591 22 1 -0.000398241 0.000872742 -0.000483395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762446 RMS 0.000961994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894328 RMS 0.000966068 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30078 -0.00039 0.00121 0.00226 0.00702 Eigenvalues --- 0.01425 0.01451 0.01615 0.01735 0.02622 Eigenvalues --- 0.03258 0.04687 0.04977 0.05537 0.06006 Eigenvalues --- 0.06020 0.06044 0.06054 0.08640 0.09368 Eigenvalues --- 0.09698 0.09917 0.10549 0.11248 0.11304 Eigenvalues --- 0.11714 0.13008 0.13264 0.14192 0.14273 Eigenvalues --- 0.14520 0.14893 0.14971 0.15326 0.17215 Eigenvalues --- 0.17971 0.19653 0.21535 0.21880 0.25879 Eigenvalues --- 0.25914 0.26227 0.26254 0.26490 0.26697 Eigenvalues --- 0.26753 0.27681 0.27705 0.28478 0.35932 Eigenvalues --- 0.36222 0.37679 0.38971 0.41067 0.50611 Eigenvalues --- 0.50961 0.72352 0.80488 0.90861 0.91189 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42887 0.41893 -0.30524 0.27626 -0.23206 D1 A3 D13 A2 A12 1 -0.21988 -0.21544 -0.20527 -0.18993 -0.18831 RFO step: Lambda0=1.009809751D-04 Lambda=-6.21168127D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08979606 RMS(Int)= 0.03158465 Iteration 2 RMS(Cart)= 0.06009924 RMS(Int)= 0.00416533 Iteration 3 RMS(Cart)= 0.00430735 RMS(Int)= 0.00015634 Iteration 4 RMS(Cart)= 0.00001520 RMS(Int)= 0.00015597 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69155 -0.00179 0.00000 -0.00020 -0.00020 2.69135 R2 2.61956 0.00389 0.00000 0.00830 0.00830 2.62786 R3 2.03343 -0.00004 0.00000 -0.00099 -0.00099 2.03244 R4 2.07163 0.00000 0.00000 -0.00153 -0.00153 2.07010 R5 2.80330 -0.00089 0.00000 -0.00131 -0.00131 2.80199 R6 2.69053 -0.00070 0.00000 -0.00188 -0.00188 2.68865 R7 2.07355 -0.00009 0.00000 -0.00437 -0.00437 2.06918 R8 2.79918 0.00083 0.00000 0.01210 0.01210 2.81128 R9 2.03658 -0.00007 0.00000 -0.00169 -0.00169 2.03489 R10 2.28886 -0.00034 0.00000 -0.00081 -0.00081 2.28805 R11 2.59904 -0.00008 0.00000 0.00095 0.00095 2.59999 R12 2.74952 -0.00015 0.00000 -0.00018 -0.00018 2.74934 R13 2.07121 0.00005 0.00000 0.00050 0.00050 2.07170 R14 2.06781 -0.00010 0.00000 0.00049 0.00049 2.06831 R15 2.07177 0.00009 0.00000 -0.00149 -0.00149 2.07029 R16 2.28599 0.00007 0.00000 -0.00056 -0.00056 2.28543 R17 2.60095 -0.00010 0.00000 -0.00079 -0.00079 2.60016 R18 2.74530 0.00000 0.00000 0.00037 0.00037 2.74567 R19 2.07022 0.00034 0.00000 -0.00016 -0.00016 2.07006 R20 2.06638 0.00020 0.00000 0.00113 0.00113 2.06752 R21 2.07497 -0.00068 0.00000 0.00021 0.00021 2.07518 A1 1.81654 0.00223 0.00000 -0.00738 -0.00743 1.80911 A2 2.20042 -0.00145 0.00000 -0.00774 -0.00778 2.19265 A3 2.26051 -0.00074 0.00000 0.01323 0.01317 2.27368 A4 2.08957 0.00034 0.00000 0.00650 0.00650 2.09607 A5 2.18440 -0.00079 0.00000 -0.01118 -0.01118 2.17322 A6 1.95511 0.00045 0.00000 0.00674 0.00674 1.96185 A7 2.11544 0.00274 0.00000 0.03388 0.03335 2.14879 A8 2.10841 -0.00223 0.00000 -0.02824 -0.02854 2.07987 A9 2.00542 -0.00083 0.00000 -0.01974 -0.01990 1.98552 A10 1.80054 0.00387 0.00000 -0.00313 -0.00317 1.79737 A11 2.27167 -0.00209 0.00000 -0.00691 -0.00695 2.26472 A12 2.20471 -0.00171 0.00000 0.01172 0.01169 2.21640 A13 2.22174 0.00032 0.00000 0.00327 0.00327 2.22500 A14 1.92387 -0.00044 0.00000 -0.00294 -0.00294 1.92093 A15 2.13608 0.00011 0.00000 -0.00050 -0.00050 2.13558 A16 2.04223 -0.00017 0.00000 -0.00571 -0.00571 2.03652 A17 1.85980 0.00001 0.00000 0.01767 0.01768 1.87748 A18 1.80817 -0.00045 0.00000 -0.01565 -0.01565 1.79252 A19 1.94303 0.00023 0.00000 -0.00615 -0.00617 1.93685 A20 1.95514 0.00005 0.00000 -0.00195 -0.00190 1.95324 A21 1.94040 0.00005 0.00000 0.00051 0.00051 1.94091 A22 1.95122 0.00009 0.00000 0.00500 0.00495 1.95616 A23 2.26098 0.00060 0.00000 0.00277 0.00275 2.26373 A24 1.88672 -0.00035 0.00000 -0.00330 -0.00332 1.88340 A25 2.13537 -0.00024 0.00000 0.00070 0.00068 2.13605 A26 2.05570 -0.00036 0.00000 0.00627 0.00627 2.06197 A27 1.81140 0.00194 0.00000 0.03581 0.03586 1.84726 A28 1.84726 -0.00051 0.00000 -0.03077 -0.03075 1.81651 A29 1.95822 -0.00156 0.00000 -0.00515 -0.00522 1.95300 A30 1.95415 -0.00004 0.00000 -0.00111 -0.00092 1.95322 A31 1.94736 -0.00028 0.00000 -0.00897 -0.00900 1.93836 A32 1.93964 0.00046 0.00000 0.01026 0.01014 1.94977 D1 -2.38641 -0.00024 0.00000 0.00568 0.00560 -2.38081 D2 1.13115 -0.00033 0.00000 -0.00285 -0.00293 1.12822 D3 0.64929 0.00011 0.00000 -0.01081 -0.01073 0.63856 D4 -2.11634 0.00003 0.00000 -0.01934 -0.01926 -2.13559 D5 0.36573 0.00087 0.00000 0.00549 0.00536 0.37109 D6 -2.65943 0.00022 0.00000 -0.01106 -0.01108 -2.67051 D7 -2.66489 0.00054 0.00000 0.02462 0.02464 -2.64025 D8 0.59313 -0.00010 0.00000 0.00807 0.00820 0.60133 D9 -2.82271 -0.00021 0.00000 0.01737 0.01737 -2.80534 D10 0.37710 0.00003 0.00000 0.02071 0.02071 0.39782 D11 0.67000 -0.00029 0.00000 0.00911 0.00911 0.67911 D12 -2.41337 -0.00005 0.00000 0.01245 0.01245 -2.40092 D13 1.02080 0.00040 0.00000 0.03588 0.03618 1.05698 D14 -2.23122 0.00096 0.00000 0.04996 0.05037 -2.18084 D15 -2.48532 -0.00081 0.00000 -0.01412 -0.01454 -2.49986 D16 0.54585 -0.00026 0.00000 -0.00004 -0.00034 0.54551 D17 0.26229 0.00008 0.00000 0.08305 0.08260 0.34489 D18 -2.89585 0.00047 0.00000 0.09518 0.09473 -2.80112 D19 3.06103 -0.00033 0.00000 0.04688 0.04733 3.10836 D20 -0.09711 0.00006 0.00000 0.05901 0.05947 -0.03765 D21 -3.07168 -0.00004 0.00000 0.02616 0.02616 -3.04552 D22 0.12476 0.00018 0.00000 0.02915 0.02915 0.15390 D23 1.67890 -0.00002 0.00000 -0.23588 -0.23584 1.44306 D24 -2.53921 -0.00017 0.00000 -0.23772 -0.23781 -2.77702 D25 -0.43953 -0.00022 0.00000 -0.24419 -0.24415 -0.68367 D26 -3.10887 0.00018 0.00000 0.02165 0.02166 -3.08721 D27 0.01762 0.00054 0.00000 0.03275 0.03274 0.05036 D28 2.21211 -0.00012 0.00000 -0.35371 -0.35352 1.85859 D29 -2.01106 0.00049 0.00000 -0.35197 -0.35224 -2.36330 D30 0.10722 -0.00017 0.00000 -0.36240 -0.36233 -0.25511 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.438904 0.001800 NO RMS Displacement 0.133804 0.001200 NO Predicted change in Energy=-4.410212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703933 2.203936 0.271078 2 6 0 -1.665378 1.438312 -0.929205 3 6 0 0.079796 0.920537 0.136316 4 6 0 -0.743738 1.600859 1.076122 5 1 0 -2.268919 3.106840 0.420411 6 1 0 -1.687731 1.940907 -1.902296 7 1 0 0.628485 1.433893 -0.660147 8 1 0 -0.674122 1.556921 2.149786 9 6 0 -2.036234 0.005842 -1.024313 10 8 0 -1.734722 -0.776905 -1.897466 11 8 0 -2.872144 -0.335198 0.013920 12 6 0 -3.227647 -1.741057 0.131695 13 1 0 -2.411633 -2.245466 0.662318 14 1 0 -4.144382 -1.708310 0.728734 15 1 0 -3.394411 -2.187346 -0.854835 16 6 0 0.648489 -0.405919 0.497227 17 8 0 0.296200 -1.192585 1.345573 18 8 0 1.717977 -0.648111 -0.333897 19 6 0 2.400670 -1.925406 -0.217735 20 1 0 2.104998 -2.503774 -1.099795 21 1 0 3.462494 -1.662542 -0.238978 22 1 0 2.130777 -2.451394 0.707686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424200 0.000000 3 C 2.201582 2.109279 0.000000 4 C 1.390602 2.212956 1.422772 0.000000 5 H 1.075520 2.229284 3.221349 2.241453 0.000000 6 H 2.189293 1.095449 2.884657 3.142886 2.663108 7 H 2.626847 2.309593 1.094964 2.219348 3.515865 8 H 2.238008 3.236794 2.242195 1.076815 2.817155 9 C 2.572951 1.482751 2.580951 2.937082 3.428929 10 O 3.686319 2.418580 3.210928 3.934214 4.554272 11 O 2.806786 2.343311 3.210265 3.067035 3.518059 12 C 4.231324 3.697916 4.245384 4.269678 4.950214 13 H 4.522288 4.081674 4.062939 4.212757 5.359670 14 H 4.633671 4.335372 5.010537 4.757694 5.176687 15 H 4.838259 4.017522 4.765651 5.010504 5.560700 16 C 3.520848 3.284794 1.487667 2.510093 4.566907 17 O 4.085514 3.992996 2.444263 2.992892 5.091249 18 O 4.495512 4.019283 2.316331 3.620228 5.528469 19 C 5.842788 5.324804 3.689336 4.898561 6.894620 20 H 6.208848 5.457553 4.165972 5.449580 7.274693 21 H 6.473158 6.032145 4.272679 5.483763 7.485378 22 H 6.047125 5.676268 3.987845 4.981900 7.094632 6 7 8 9 10 6 H 0.000000 7 H 2.676725 0.000000 8 H 4.194546 3.099620 0.000000 9 C 2.153320 3.045106 3.786304 0.000000 10 O 2.718223 3.464583 4.790811 1.210785 0.000000 11 O 3.202401 3.979755 3.601852 1.375856 2.267649 12 C 4.479433 5.057379 4.633556 2.409870 2.697389 13 H 4.962559 4.952668 4.437303 2.837963 3.027767 14 H 5.125840 5.880705 4.972306 3.233539 3.683871 15 H 4.588289 5.416176 5.517903 2.585235 2.414744 16 C 4.089403 2.173665 2.886692 3.113256 3.398805 17 O 4.929848 3.321402 3.024577 3.534520 3.848991 18 O 4.556504 2.372376 4.093040 3.872780 3.792422 19 C 5.873767 3.823775 5.214029 4.905752 4.608906 20 H 5.897795 4.228310 5.896824 4.842899 4.285068 21 H 6.502021 4.218637 5.760445 5.799677 5.526842 22 H 6.378504 4.384438 5.100363 5.138268 4.953061 11 12 13 14 15 11 O 0.000000 12 C 1.454886 0.000000 13 H 2.069206 1.096298 0.000000 14 H 2.003743 1.094500 1.815314 0.000000 15 H 2.111385 1.095548 1.808586 1.816486 0.000000 16 C 3.554355 4.115900 3.574288 4.972064 4.620237 17 O 3.542148 3.767203 2.984586 4.512785 4.410436 18 O 4.613902 5.086305 4.538465 6.051483 5.364432 19 C 5.512258 5.642166 4.902570 6.616694 5.835878 20 H 5.542114 5.525886 4.855072 6.559805 5.513949 21 H 6.477147 6.700862 5.971390 7.668319 6.904480 22 H 5.476204 5.435904 4.547302 6.319037 5.747947 16 17 18 19 20 16 C 0.000000 17 O 1.209398 0.000000 18 O 1.375946 2.266830 0.000000 19 C 2.426963 2.722086 1.452944 0.000000 20 H 3.012125 3.312219 2.044474 1.095428 0.000000 21 H 3.168552 3.571705 2.020253 1.094083 1.814241 22 H 2.534845 2.314557 2.123000 1.098139 1.808423 21 22 21 H 0.000000 22 H 1.814367 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 -1.655507 1.999485 0.145637 2 6 0 -1.492366 1.070072 -0.921096 3 6 0 0.422304 1.303626 -0.067546 4 6 0 -0.479060 1.870920 0.875854 5 1 0 -2.461634 2.704555 0.244534 6 1 0 -1.769176 1.352314 -1.942724 7 1 0 0.697636 1.798875 -1.004492 8 1 0 -0.294243 2.050937 1.921305 9 6 0 -1.394041 -0.399214 -0.747647 10 8 0 -0.945523 -1.205328 -1.531874 11 8 0 -1.971430 -0.773481 0.443792 12 6 0 -1.846274 -2.173540 0.819109 13 1 0 -0.864109 -2.303869 1.288401 14 1 0 -2.662372 -2.304268 1.536621 15 1 0 -1.957658 -2.825181 -0.054494 16 6 0 1.417096 0.298362 0.393957 17 8 0 1.419212 -0.384635 1.392032 18 8 0 2.421104 0.234760 -0.544739 19 6 0 3.483690 -0.736237 -0.346949 20 1 0 3.303186 -1.530401 -1.079537 21 1 0 4.398601 -0.178071 -0.566959 22 1 0 3.487820 -1.136262 0.675729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2824480 0.7283027 0.6081511 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 428.3174032871 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.011827 0.000500 0.005913 Ang= -1.52 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) = -0.150380542697 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9962 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 0.001705816 -0.000888115 -0.000572962 2 6 0.000665894 0.000088589 0.000612122 3 6 0.001151590 -0.002083941 0.002578227 4 6 -0.001609414 0.003078787 -0.002165792 5 1 -0.000046907 -0.000317311 0.000924326 6 1 -0.000058355 0.000051801 0.000003044 7 1 -0.001075171 0.000822732 -0.000335255 8 1 0.000183519 -0.000597168 0.000009564 9 6 -0.000294255 -0.000429043 -0.000286377 10 8 -0.000126393 -0.000104894 -0.000054335 11 8 0.000080341 -0.000075086 -0.000059710 12 6 -0.000002248 0.000005488 -0.000017059 13 1 0.000015915 0.000000495 -0.000021913 14 1 -0.000055454 -0.000118884 0.000022721 15 1 0.000077922 0.000200192 0.000075610 16 6 -0.000705939 -0.000648177 -0.000495973 17 8 0.000388334 0.000174253 -0.000324413 18 8 0.000408542 0.000452630 0.000183937 19 6 -0.000800572 -0.000382867 0.000263838 20 1 0.000048711 -0.000150019 0.000084212 21 1 0.000146761 -0.000029178 0.000071422 22 1 -0.000098638 0.000949715 -0.000495235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078787 RMS 0.000794172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405176 RMS 0.000577526 Search for a saddle point. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30081 -0.00033 0.00122 0.00227 0.00702 Eigenvalues --- 0.01426 0.01451 0.01616 0.01749 0.02630 Eigenvalues --- 0.03273 0.04688 0.04980 0.05549 0.06006 Eigenvalues --- 0.06020 0.06048 0.06054 0.08642 0.09383 Eigenvalues --- 0.09707 0.09922 0.10551 0.11250 0.11311 Eigenvalues --- 0.11722 0.13012 0.13264 0.14205 0.14274 Eigenvalues --- 0.14522 0.14902 0.14972 0.15336 0.17216 Eigenvalues --- 0.17974 0.19653 0.21543 0.21882 0.25880 Eigenvalues --- 0.25917 0.26228 0.26259 0.26490 0.26699 Eigenvalues --- 0.26753 0.27681 0.27705 0.28478 0.35933 Eigenvalues --- 0.36224 0.37684 0.38970 0.41077 0.50621 Eigenvalues --- 0.50961 0.72356 0.80496 0.90863 0.91190 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42846 0.41969 -0.30426 0.27626 -0.23259 D1 A3 D13 A2 A12 1 -0.21892 -0.21441 -0.20640 -0.18937 -0.18859 RFO step: Lambda0=1.386079486D-06 Lambda=-5.33103874D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08841140 RMS(Int)= 0.03834688 Iteration 2 RMS(Cart)= 0.07262737 RMS(Int)= 0.00657894 Iteration 3 RMS(Cart)= 0.00689505 RMS(Int)= 0.00014861 Iteration 4 RMS(Cart)= 0.00004328 RMS(Int)= 0.00014576 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69135 -0.00002 0.00000 -0.00046 -0.00046 2.69089 R2 2.62786 -0.00241 0.00000 -0.00902 -0.00902 2.61883 R3 2.03244 -0.00011 0.00000 -0.00015 -0.00015 2.03229 R4 2.07010 0.00002 0.00000 0.00078 0.00078 2.07088 R5 2.80199 0.00060 0.00000 0.00115 0.00115 2.80314 R6 2.68865 -0.00089 0.00000 0.00134 0.00134 2.68999 R7 2.06918 0.00009 0.00000 0.00389 0.00389 2.07308 R8 2.81128 -0.00073 0.00000 -0.00967 -0.00967 2.80162 R9 2.03489 0.00005 0.00000 0.00180 0.00180 2.03669 R10 2.28805 0.00008 0.00000 0.00021 0.00021 2.28827 R11 2.59999 -0.00007 0.00000 -0.00016 -0.00016 2.59983 R12 2.74934 -0.00009 0.00000 0.00062 0.00062 2.74996 R13 2.07170 0.00000 0.00000 0.00063 0.00063 2.07234 R14 2.06831 0.00006 0.00000 0.00024 0.00024 2.06854 R15 2.07029 -0.00016 0.00000 -0.00180 -0.00180 2.06848 R16 2.28543 -0.00045 0.00000 0.00040 0.00040 2.28583 R17 2.60016 -0.00044 0.00000 0.00153 0.00153 2.60169 R18 2.74567 -0.00068 0.00000 0.00081 0.00081 2.74647 R19 2.07006 0.00000 0.00000 -0.00047 -0.00047 2.06959 R20 2.06752 0.00013 0.00000 0.00123 0.00123 2.06874 R21 2.07518 -0.00085 0.00000 -0.00290 -0.00290 2.07229 A1 1.80911 0.00027 0.00000 0.00372 0.00356 1.81268 A2 2.19265 0.00065 0.00000 0.01656 0.01643 2.20908 A3 2.27368 -0.00090 0.00000 -0.01645 -0.01664 2.25704 A4 2.09607 -0.00035 0.00000 -0.00351 -0.00351 2.09256 A5 2.17322 0.00057 0.00000 0.00422 0.00422 2.17744 A6 1.96185 -0.00024 0.00000 -0.00163 -0.00163 1.96022 A7 2.14879 -0.00177 0.00000 -0.02829 -0.02869 2.12010 A8 2.07987 0.00155 0.00000 0.02757 0.02732 2.10719 A9 1.98552 0.00052 0.00000 0.01512 0.01497 2.00049 A10 1.79737 -0.00048 0.00000 0.00491 0.00483 1.80220 A11 2.26472 0.00074 0.00000 0.01220 0.01209 2.27681 A12 2.21640 -0.00031 0.00000 -0.01926 -0.01932 2.19708 A13 2.22500 0.00006 0.00000 -0.00109 -0.00109 2.22391 A14 1.92093 0.00014 0.00000 0.00212 0.00211 1.92305 A15 2.13558 -0.00020 0.00000 -0.00095 -0.00095 2.13462 A16 2.03652 -0.00039 0.00000 -0.00715 -0.00715 2.02937 A17 1.87748 0.00000 0.00000 0.01239 0.01240 1.88988 A18 1.79252 0.00026 0.00000 -0.00786 -0.00787 1.78465 A19 1.93685 -0.00030 0.00000 -0.00786 -0.00786 1.92899 A20 1.95324 -0.00001 0.00000 -0.00091 -0.00090 1.95234 A21 1.94091 0.00004 0.00000 0.00027 0.00028 1.94120 A22 1.95616 0.00002 0.00000 0.00362 0.00359 1.95975 A23 2.26373 0.00027 0.00000 0.00252 0.00252 2.26625 A24 1.88340 0.00006 0.00000 0.00054 0.00054 1.88394 A25 2.13605 -0.00033 0.00000 -0.00306 -0.00306 2.13299 A26 2.06197 -0.00232 0.00000 -0.01156 -0.01156 2.05042 A27 1.84726 0.00050 0.00000 0.03061 0.03063 1.87789 A28 1.81651 0.00024 0.00000 -0.02883 -0.02884 1.78767 A29 1.95300 -0.00119 0.00000 -0.00468 -0.00477 1.94823 A30 1.95322 0.00008 0.00000 0.00008 0.00022 1.95345 A31 1.93836 0.00023 0.00000 -0.00305 -0.00311 1.93525 A32 1.94977 0.00013 0.00000 0.00565 0.00551 1.95528 D1 -2.38081 -0.00008 0.00000 -0.00507 -0.00528 -2.38609 D2 1.12822 0.00007 0.00000 -0.00156 -0.00177 1.12645 D3 0.63856 0.00000 0.00000 0.02347 0.02368 0.66224 D4 -2.13559 0.00014 0.00000 0.02698 0.02719 -2.10840 D5 0.37109 -0.00043 0.00000 -0.00336 -0.00369 0.36741 D6 -2.67051 0.00013 0.00000 0.02093 0.02086 -2.64964 D7 -2.64025 -0.00067 0.00000 -0.03718 -0.03711 -2.67736 D8 0.60133 -0.00010 0.00000 -0.01289 -0.01256 0.58877 D9 -2.80534 -0.00018 0.00000 -0.01480 -0.01480 -2.82014 D10 0.39782 -0.00022 0.00000 -0.01612 -0.01612 0.38170 D11 0.67911 -0.00001 0.00000 -0.01106 -0.01106 0.66805 D12 -2.40092 -0.00005 0.00000 -0.01238 -0.01238 -2.41330 D13 1.05698 -0.00035 0.00000 -0.01957 -0.01944 1.03754 D14 -2.18084 -0.00080 0.00000 -0.04057 -0.04014 -2.22099 D15 -2.49986 0.00066 0.00000 0.02585 0.02542 -2.47443 D16 0.54551 0.00020 0.00000 0.00485 0.00471 0.55023 D17 0.34489 -0.00021 0.00000 0.02766 0.02731 0.37220 D18 -2.80112 -0.00009 0.00000 0.03038 0.03004 -2.77108 D19 3.10836 0.00014 0.00000 0.05861 0.05895 -3.11587 D20 -0.03765 0.00027 0.00000 0.06133 0.06167 0.02403 D21 -3.04552 0.00004 0.00000 0.02461 0.02461 -3.02091 D22 0.15390 -0.00001 0.00000 0.02338 0.02338 0.17728 D23 1.44306 -0.00009 0.00000 -0.17618 -0.17617 1.26689 D24 -2.77702 0.00003 0.00000 -0.17571 -0.17575 -2.95277 D25 -0.68367 0.00005 0.00000 -0.17974 -0.17971 -0.86338 D26 -3.08721 0.00000 0.00000 0.01598 0.01599 -3.07122 D27 0.05036 0.00012 0.00000 0.01848 0.01847 0.06883 D28 1.85859 -0.00024 0.00000 -0.39213 -0.39196 1.46663 D29 -2.36330 0.00018 0.00000 -0.39183 -0.39207 -2.75536 D30 -0.25511 -0.00015 0.00000 -0.40533 -0.40527 -0.66037 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.570347 0.001800 NO RMS Displacement 0.142872 0.001200 NO Predicted change in Energy=-4.023880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705533 2.214548 0.262705 2 6 0 -1.646137 1.450014 -0.937134 3 6 0 0.074416 0.920218 0.172384 4 6 0 -0.769027 1.611549 1.087245 5 1 0 -2.282834 3.107119 0.425841 6 1 0 -1.651510 1.956995 -1.908655 7 1 0 0.620657 1.451606 -0.616737 8 1 0 -0.721808 1.547543 2.162075 9 6 0 -2.018393 0.018331 -1.046948 10 8 0 -1.711764 -0.756378 -1.925628 11 8 0 -2.859912 -0.333646 -0.017044 12 6 0 -3.184937 -1.747696 0.094623 13 1 0 -2.299308 -2.275801 0.467945 14 1 0 -3.996175 -1.742268 0.829517 15 1 0 -3.504666 -2.145588 -0.873670 16 6 0 0.617984 -0.418134 0.506012 17 8 0 0.223476 -1.238280 1.302803 18 8 0 1.729385 -0.631963 -0.277903 19 6 0 2.377945 -1.929090 -0.182415 20 1 0 1.845418 -2.615384 -0.849372 21 1 0 3.389652 -1.713561 -0.540792 22 1 0 2.377963 -2.306100 0.847346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423958 0.000000 3 C 2.202650 2.114714 0.000000 4 C 1.385827 2.212131 1.423483 0.000000 5 H 1.075441 2.238098 3.225431 2.228407 0.000000 6 H 2.187249 1.095861 2.895591 3.142216 2.677915 7 H 2.601281 2.289326 1.097025 2.204622 3.501137 8 H 2.240583 3.235582 2.233020 1.077769 2.807773 9 C 2.576129 1.483357 2.584573 2.941774 3.432149 10 O 3.689884 2.418593 3.225378 3.946294 4.558743 11 O 2.811430 2.345476 3.196613 3.061868 3.516821 12 C 4.232761 3.695643 4.212741 4.255167 4.949013 13 H 4.534085 4.035168 3.992049 4.223361 5.383110 14 H 4.607028 4.339861 4.908193 4.661437 5.158977 15 H 4.851702 4.048026 4.827341 5.044302 5.547300 16 C 3.519793 3.270916 1.482552 2.526112 4.566025 17 O 4.089608 3.967328 2.441143 3.025401 5.092460 18 O 4.493723 4.020368 2.313211 3.624781 5.529367 19 C 5.834609 5.308595 3.681125 4.904242 6.888849 20 H 6.097066 5.359675 4.084227 5.334114 7.170473 21 H 6.483560 5.960240 4.293739 5.567896 7.506693 22 H 6.119885 5.786721 4.021321 5.030811 7.155672 6 7 8 9 10 6 H 0.000000 7 H 2.662182 0.000000 8 H 4.195573 3.087590 0.000000 9 C 2.153034 3.033800 3.783840 0.000000 10 O 2.714095 3.468224 4.795558 1.210898 0.000000 11 O 3.207096 3.957413 3.585933 1.375771 2.267077 12 C 4.482104 5.022361 4.604341 2.404758 2.689677 13 H 4.897390 4.857602 4.469512 2.763487 2.895349 14 H 5.165228 5.797208 4.829083 3.245374 3.712322 15 H 4.619152 5.479426 5.531660 2.630890 2.500204 16 C 4.077065 2.180940 2.898529 3.090740 3.384525 17 O 4.902939 3.328344 3.064754 3.482295 3.794753 18 O 4.559880 2.384396 4.088042 3.880742 3.817327 19 C 5.858162 3.834814 5.214602 4.885453 4.597799 20 H 5.852968 4.253770 5.743642 4.680228 4.155451 21 H 6.384147 4.206112 5.902914 5.701105 5.372002 22 H 6.481216 4.399092 5.117387 5.321586 5.178502 11 12 13 14 15 11 O 0.000000 12 C 1.455214 0.000000 13 H 2.078812 1.096633 0.000000 14 H 1.997992 1.094626 1.815145 0.000000 15 H 2.105386 1.094594 1.808252 1.817991 0.000000 16 C 3.518023 4.049591 3.458752 4.811284 4.678019 17 O 3.473851 3.651915 2.852696 4.275916 4.411268 18 O 4.606375 5.053137 4.414619 5.936429 5.480994 19 C 5.477950 5.572729 4.734962 6.456648 5.927041 20 H 5.295208 5.191193 4.362269 6.140457 5.370726 21 H 6.421489 6.605311 5.804991 7.511924 6.915857 22 H 5.663309 5.641299 4.692730 6.399051 6.131312 16 17 18 19 20 16 C 0.000000 17 O 1.209608 0.000000 18 O 1.376756 2.265836 0.000000 19 C 2.419583 2.706442 1.453371 0.000000 20 H 2.858595 3.026379 2.067365 1.095178 0.000000 21 H 3.233585 3.694510 1.998862 1.094732 1.814708 22 H 2.603545 2.447344 2.118861 1.096606 1.805024 21 22 21 H 0.000000 22 H 1.817016 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 -1.683508 1.986051 0.152262 2 6 0 -1.502415 1.062184 -0.916068 3 6 0 0.405478 1.314473 -0.039536 4 6 0 -0.516231 1.872705 0.890591 5 1 0 -2.504317 2.669841 0.275869 6 1 0 -1.781535 1.346220 -1.937012 7 1 0 0.654502 1.827047 -0.976936 8 1 0 -0.334554 2.033988 1.940624 9 6 0 -1.385237 -0.407462 -0.752485 10 8 0 -0.934526 -1.202620 -1.546751 11 8 0 -1.944635 -0.798175 0.442154 12 6 0 -1.765183 -2.194271 0.811425 13 1 0 -0.719278 -2.340216 1.107036 14 1 0 -2.447332 -2.299376 1.661032 15 1 0 -2.036452 -2.849648 -0.022259 16 6 0 1.397082 0.300423 0.392185 17 8 0 1.387323 -0.432612 1.354327 18 8 0 2.424566 0.294983 -0.524170 19 6 0 3.475016 -0.693867 -0.348057 20 1 0 3.133235 -1.625890 -0.810586 21 1 0 4.311855 -0.248656 -0.895713 22 1 0 3.712049 -0.847344 0.711568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2812520 0.7376793 0.6126562 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 429.0006862429 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003427 -0.001666 -0.006523 Ang= -0.87 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) = -0.150426583996 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9962 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 -0.001849879 0.000166007 0.000252730 2 6 -0.000563987 0.000767588 -0.000432174 3 6 -0.001425323 0.002214107 -0.001877565 4 6 0.002418870 -0.003542860 0.001879829 5 1 -0.000021842 0.000372475 -0.001014993 6 1 0.000126856 -0.000052980 0.000012505 7 1 0.000951163 -0.000794367 0.000247684 8 1 -0.000317857 0.000970168 -0.000023519 9 6 -0.000155097 0.000543150 -0.000142410 10 8 0.000125357 0.000043106 0.000124045 11 8 0.000510041 -0.000329466 -0.000031472 12 6 -0.000303697 0.000125742 0.000158015 13 1 -0.000064948 0.000086393 0.000108038 14 1 -0.000178195 -0.000350190 0.000027204 15 1 0.000093592 0.000160653 0.000021440 16 6 0.000460058 -0.000845967 0.001523942 17 8 0.000354418 0.000214112 -0.000679017 18 8 0.000103460 -0.000539424 0.000671948 19 6 -0.000223302 0.000132314 -0.000434228 20 1 0.000091378 -0.000128127 0.000112671 21 1 0.000500048 -0.000576980 0.000029376 22 1 -0.000631115 0.001364546 -0.000534049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542860 RMS 0.000870198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754429 RMS 0.000656267 Search for a saddle point. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30073 -0.00002 0.00127 0.00228 0.00705 Eigenvalues --- 0.01428 0.01453 0.01617 0.01769 0.02639 Eigenvalues --- 0.03277 0.04688 0.04989 0.05565 0.06005 Eigenvalues --- 0.06020 0.06050 0.06054 0.08647 0.09363 Eigenvalues --- 0.09741 0.09958 0.10548 0.11252 0.11313 Eigenvalues --- 0.11726 0.13016 0.13264 0.14218 0.14274 Eigenvalues --- 0.14532 0.14903 0.14972 0.15345 0.17216 Eigenvalues --- 0.17976 0.19653 0.21549 0.21882 0.25879 Eigenvalues --- 0.25919 0.26229 0.26265 0.26496 0.26700 Eigenvalues --- 0.26753 0.27681 0.27705 0.28478 0.35933 Eigenvalues --- 0.36226 0.37695 0.38975 0.41078 0.50624 Eigenvalues --- 0.50962 0.72358 0.80502 0.90864 0.91190 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42907 0.41834 -0.30577 0.27604 -0.23154 D1 A3 D13 A2 A12 1 -0.22050 -0.21636 -0.20523 -0.19012 -0.18848 RFO step: Lambda0=8.443250075D-06 Lambda=-3.13576690D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05610994 RMS(Int)= 0.00221493 Iteration 2 RMS(Cart)= 0.00239670 RMS(Int)= 0.00009418 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00009413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69089 -0.00042 0.00000 -0.00061 -0.00061 2.69028 R2 2.61883 0.00275 0.00000 0.00650 0.00650 2.62534 R3 2.03229 0.00017 0.00000 0.00093 0.00093 2.03322 R4 2.07088 -0.00004 0.00000 -0.00128 -0.00128 2.06960 R5 2.80314 -0.00030 0.00000 0.00014 0.00014 2.80328 R6 2.68999 0.00021 0.00000 -0.00277 -0.00277 2.68722 R7 2.07308 -0.00009 0.00000 -0.00247 -0.00247 2.07061 R8 2.80162 0.00074 0.00000 0.00648 0.00648 2.80809 R9 2.03669 -0.00009 0.00000 -0.00177 -0.00177 2.03492 R10 2.28827 -0.00009 0.00000 -0.00013 -0.00013 2.28813 R11 2.59983 0.00026 0.00000 -0.00026 -0.00026 2.59957 R12 2.74996 0.00010 0.00000 -0.00022 -0.00022 2.74974 R13 2.07234 -0.00006 0.00000 -0.00016 -0.00016 2.07218 R14 2.06854 0.00015 0.00000 0.00009 0.00009 2.06863 R15 2.06848 -0.00010 0.00000 -0.00001 -0.00001 2.06847 R16 2.28583 -0.00071 0.00000 -0.00141 -0.00141 2.28442 R17 2.60169 -0.00008 0.00000 0.00228 0.00228 2.60397 R18 2.74647 -0.00088 0.00000 -0.00174 -0.00174 2.74473 R19 2.06959 -0.00003 0.00000 -0.00028 -0.00028 2.06930 R20 2.06874 0.00034 0.00000 0.00061 0.00061 2.06935 R21 2.07229 -0.00097 0.00000 -0.00210 -0.00210 2.07019 A1 1.81268 0.00066 0.00000 0.00009 -0.00004 1.81264 A2 2.20908 -0.00125 0.00000 -0.01718 -0.01728 2.19180 A3 2.25704 0.00056 0.00000 0.01442 0.01425 2.27129 A4 2.09256 0.00026 0.00000 0.00534 0.00533 2.09789 A5 2.17744 -0.00041 0.00000 -0.00579 -0.00579 2.17165 A6 1.96022 0.00017 0.00000 0.00291 0.00290 1.96312 A7 2.12010 0.00166 0.00000 0.02025 0.02008 2.14018 A8 2.10719 -0.00136 0.00000 -0.01620 -0.01629 2.09089 A9 2.00049 -0.00054 0.00000 -0.01211 -0.01217 1.98832 A10 1.80220 0.00080 0.00000 -0.00258 -0.00268 1.79952 A11 2.27681 -0.00121 0.00000 -0.01406 -0.01418 2.26263 A12 2.19708 0.00047 0.00000 0.01952 0.01944 2.21652 A13 2.22391 -0.00008 0.00000 -0.00021 -0.00021 2.22371 A14 1.92305 0.00006 0.00000 -0.00020 -0.00020 1.92285 A15 2.13462 0.00002 0.00000 0.00045 0.00045 2.13507 A16 2.02937 0.00051 0.00000 0.00250 0.00250 2.03187 A17 1.88988 -0.00011 0.00000 -0.00249 -0.00250 1.88738 A18 1.78465 0.00063 0.00000 0.00468 0.00468 1.78933 A19 1.92899 -0.00031 0.00000 -0.00085 -0.00085 1.92814 A20 1.95234 -0.00015 0.00000 -0.00084 -0.00084 1.95150 A21 1.94120 0.00008 0.00000 0.00070 0.00070 1.94189 A22 1.95975 -0.00011 0.00000 -0.00104 -0.00104 1.95872 A23 2.26625 0.00017 0.00000 0.00141 0.00141 2.26766 A24 1.88394 0.00038 0.00000 0.00208 0.00208 1.88602 A25 2.13299 -0.00054 0.00000 -0.00350 -0.00350 2.12950 A26 2.05042 -0.00173 0.00000 -0.00673 -0.00673 2.04368 A27 1.87789 0.00053 0.00000 0.01235 0.01235 1.89024 A28 1.78767 0.00145 0.00000 0.00036 0.00034 1.78802 A29 1.94823 -0.00238 0.00000 -0.01376 -0.01375 1.93448 A30 1.95345 -0.00010 0.00000 -0.00137 -0.00138 1.95206 A31 1.93525 0.00035 0.00000 0.00030 0.00032 1.93557 A32 1.95528 0.00016 0.00000 0.00220 0.00219 1.95747 D1 -2.38609 0.00025 0.00000 0.01621 0.01603 -2.37006 D2 1.12645 0.00018 0.00000 0.00719 0.00700 1.13345 D3 0.66224 -0.00006 0.00000 -0.01093 -0.01074 0.65151 D4 -2.10840 -0.00013 0.00000 -0.01995 -0.01976 -2.12816 D5 0.36741 0.00022 0.00000 -0.00530 -0.00562 0.36179 D6 -2.64964 -0.00046 0.00000 -0.03220 -0.03222 -2.68186 D7 -2.67736 0.00068 0.00000 0.02527 0.02528 -2.65208 D8 0.58877 0.00000 0.00000 -0.00164 -0.00132 0.58745 D9 -2.82014 0.00012 0.00000 0.00752 0.00751 -2.81263 D10 0.38170 0.00006 0.00000 0.00671 0.00671 0.38841 D11 0.66805 0.00004 0.00000 -0.00154 -0.00154 0.66651 D12 -2.41330 -0.00003 0.00000 -0.00234 -0.00234 -2.41564 D13 1.03754 0.00023 0.00000 0.01609 0.01605 1.05359 D14 -2.22099 0.00071 0.00000 0.03827 0.03856 -2.18243 D15 -2.47443 -0.00064 0.00000 -0.01242 -0.01270 -2.48714 D16 0.55023 -0.00016 0.00000 0.00976 0.00980 0.56003 D17 0.37220 0.00028 0.00000 0.05739 0.05724 0.42944 D18 -2.77108 0.00009 0.00000 0.05553 0.05538 -2.71570 D19 -3.11587 -0.00007 0.00000 0.03737 0.03752 -3.07835 D20 0.02403 -0.00027 0.00000 0.03551 0.03566 0.05969 D21 -3.02091 -0.00007 0.00000 -0.00507 -0.00507 -3.02598 D22 0.17728 -0.00013 0.00000 -0.00580 -0.00580 0.17149 D23 1.26689 0.00007 0.00000 0.02458 0.02458 1.29147 D24 -2.95277 0.00017 0.00000 0.02487 0.02487 -2.92790 D25 -0.86338 0.00024 0.00000 0.02587 0.02587 -0.83751 D26 -3.07122 0.00004 0.00000 -0.00608 -0.00608 -3.07730 D27 0.06883 -0.00014 0.00000 -0.00776 -0.00775 0.06108 D28 1.46663 -0.00049 0.00000 -0.14128 -0.14132 1.32531 D29 -2.75536 0.00032 0.00000 -0.13748 -0.13748 -2.89284 D30 -0.66037 0.00020 0.00000 -0.14132 -0.14129 -0.80166 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.243330 0.001800 NO RMS Displacement 0.056045 0.001200 NO Predicted change in Energy=-1.645810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705073 2.200501 0.284026 2 6 0 -1.661231 1.455664 -0.928424 3 6 0 0.070764 0.905888 0.148206 4 6 0 -0.753380 1.584833 1.087331 5 1 0 -2.270536 3.101576 0.445108 6 1 0 -1.665975 1.973380 -1.893503 7 1 0 0.622155 1.429355 -0.640811 8 1 0 -0.689612 1.534251 2.161085 9 6 0 -2.042088 0.027059 -1.049298 10 8 0 -1.743894 -0.741188 -1.936419 11 8 0 -2.879758 -0.329442 -0.017997 12 6 0 -3.219458 -1.740815 0.081738 13 1 0 -2.343690 -2.276310 0.467352 14 1 0 -4.043334 -1.736265 0.802511 15 1 0 -3.525274 -2.130904 -0.894185 16 6 0 0.621918 -0.433180 0.481763 17 8 0 0.213426 -1.270391 1.252192 18 8 0 1.761775 -0.624959 -0.268386 19 6 0 2.418730 -1.915405 -0.155406 20 1 0 1.837818 -2.648090 -0.725320 21 1 0 3.394883 -1.724176 -0.613340 22 1 0 2.506727 -2.217347 0.893975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423637 0.000000 3 C 2.201833 2.112154 0.000000 4 C 1.389269 2.214532 1.422018 0.000000 5 H 1.075932 2.228648 3.223488 2.239357 0.000000 6 H 2.189691 1.095185 2.885200 3.141524 2.665975 7 H 2.620301 2.301579 1.095718 2.214214 3.513289 8 H 2.235711 3.239644 2.241582 1.076834 2.810766 9 C 2.572000 1.483433 2.582731 2.941532 3.426090 10 O 3.685840 2.418479 3.217375 3.941390 4.551467 11 O 2.805658 2.345270 3.203006 3.067195 3.515324 12 C 4.227086 3.696752 4.223152 4.260597 4.947852 13 H 4.525846 4.042471 4.007222 4.221597 5.378429 14 H 4.608082 4.342690 4.933040 4.683439 5.164808 15 H 4.843798 4.042189 4.820806 5.041478 5.544990 16 C 3.519981 3.281635 1.485979 2.516055 4.567508 17 O 4.082289 3.962424 2.444449 3.018973 5.092695 18 O 4.506376 4.059756 2.318742 3.612085 5.536756 19 C 5.842905 5.348621 3.683046 4.884501 6.893470 20 H 6.089310 5.396795 4.064024 5.283716 7.162900 21 H 6.497531 5.981216 4.306618 5.572245 7.516992 22 H 6.134222 5.846710 4.030470 5.012211 7.163425 6 7 8 9 10 6 H 0.000000 7 H 2.664721 0.000000 8 H 4.193544 3.095538 0.000000 9 C 2.154602 3.038336 3.795706 0.000000 10 O 2.716024 3.462375 4.804027 1.210828 0.000000 11 O 3.208393 3.967954 3.608115 1.375633 2.267171 12 C 4.484432 5.032896 4.631400 2.406412 2.692489 13 H 4.908441 4.874035 4.486099 2.774292 2.914527 14 H 5.165442 5.819889 4.877443 3.247074 3.712053 15 H 4.615276 5.471819 5.550587 2.623109 2.488147 16 C 4.082630 2.174674 2.900176 3.106910 3.396989 17 O 4.893833 3.322521 3.083436 3.473842 3.778677 18 O 4.598026 2.378580 4.071096 3.937553 3.884013 19 C 5.901563 3.827626 5.189225 4.946828 4.677417 20 H 5.916012 4.255648 5.675493 4.723881 4.234584 21 H 6.397110 4.199230 5.915900 5.728659 5.396650 22 H 6.537864 4.382421 5.088874 5.431886 5.315821 11 12 13 14 15 11 O 0.000000 12 C 1.455100 0.000000 13 H 2.076830 1.096550 0.000000 14 H 2.001572 1.094672 1.814599 0.000000 15 H 2.104676 1.094586 1.808609 1.817390 0.000000 16 C 3.538680 4.077511 3.491728 4.854429 4.687717 17 O 3.473695 3.657315 2.857743 4.305724 4.396055 18 O 4.657667 5.116679 4.485880 6.006756 5.532846 19 C 5.532463 5.645873 4.816506 6.535134 5.993615 20 H 5.303957 5.201012 4.364138 6.144399 5.390617 21 H 6.455295 6.650782 5.865489 7.571779 6.937785 22 H 5.780147 5.803103 4.869501 6.568341 6.292061 16 17 18 19 20 16 C 0.000000 17 O 1.208863 0.000000 18 O 1.377962 2.264095 0.000000 19 C 2.414852 2.694577 1.452448 0.000000 20 H 2.800230 2.906417 2.075483 1.095029 0.000000 21 H 3.248885 3.715885 1.998577 1.095055 1.814003 22 H 2.627865 2.506846 2.107542 1.095497 1.804188 21 22 21 H 0.000000 22 H 1.817700 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 -1.644261 2.004576 0.189071 2 6 0 -1.498899 1.095409 -0.896758 3 6 0 0.425885 1.293636 -0.049936 4 6 0 -0.462870 1.858907 0.905426 5 1 0 -2.446801 2.710729 0.311171 6 1 0 -1.775827 1.400413 -1.911505 7 1 0 0.689898 1.801663 -0.984176 8 1 0 -0.267834 2.029163 1.950675 9 6 0 -1.413560 -0.378367 -0.750897 10 8 0 -0.985367 -1.173769 -1.557180 11 8 0 -1.973549 -0.770098 0.442973 12 6 0 -1.830579 -2.174689 0.795112 13 1 0 -0.792515 -2.345083 1.104643 14 1 0 -2.527479 -2.281547 1.632501 15 1 0 -2.101548 -2.811512 -0.052915 16 6 0 1.409848 0.264447 0.375180 17 8 0 1.378621 -0.498537 1.312319 18 8 0 2.460721 0.284244 -0.515916 19 6 0 3.504265 -0.708814 -0.330292 20 1 0 3.128999 -1.673101 -0.688641 21 1 0 4.310901 -0.324706 -0.963493 22 1 0 3.799824 -0.771362 0.722726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937171 0.7277813 0.6054861 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 428.5236307941 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.005077 -0.000857 0.007931 Ang= -1.08 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) = -0.150513750947 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9962 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 0.001071772 0.000580620 -0.000399375 2 6 0.000544891 -0.001278763 0.000336708 3 6 0.000764738 -0.001280617 0.000431542 4 6 -0.001672723 0.002126741 -0.000704687 5 1 0.000071148 -0.000246422 0.000757743 6 1 -0.000317914 0.000136678 0.000014065 7 1 -0.000341542 0.000467848 -0.000006133 8 1 0.000165907 -0.000700731 0.000026814 9 6 -0.000246144 0.000074689 -0.000314999 10 8 0.000100657 -0.000082503 -0.000057131 11 8 0.000157632 0.000044281 0.000242307 12 6 -0.000076228 0.000001648 -0.000093717 13 1 0.000026568 0.000000352 0.000076972 14 1 -0.000033665 0.000020455 -0.000063199 15 1 0.000068595 -0.000020080 -0.000012859 16 6 0.000064374 -0.000209829 -0.000094430 17 8 -0.000018688 0.000060156 -0.000065865 18 8 -0.000411941 0.000318085 0.000337571 19 6 0.000077414 -0.000176895 -0.000355327 20 1 0.000039074 -0.000100281 0.000107645 21 1 0.000262858 -0.000311150 0.000112031 22 1 -0.000296784 0.000575718 -0.000275676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126741 RMS 0.000509728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558776 RMS 0.000358713 Search for a saddle point. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30073 -0.00085 0.00110 0.00229 0.00707 Eigenvalues --- 0.01427 0.01453 0.01617 0.01830 0.02696 Eigenvalues --- 0.03277 0.04695 0.05008 0.05643 0.06006 Eigenvalues --- 0.06021 0.06051 0.06055 0.08645 0.09393 Eigenvalues --- 0.09787 0.10028 0.10553 0.11257 0.11320 Eigenvalues --- 0.11742 0.13021 0.13264 0.14220 0.14274 Eigenvalues --- 0.14527 0.14912 0.14973 0.15379 0.17217 Eigenvalues --- 0.17977 0.19665 0.21547 0.21884 0.25879 Eigenvalues --- 0.25920 0.26229 0.26270 0.26497 0.26703 Eigenvalues --- 0.26756 0.27682 0.27705 0.28479 0.35934 Eigenvalues --- 0.36231 0.37723 0.38977 0.41081 0.50626 Eigenvalues --- 0.50962 0.72360 0.80505 0.90865 0.91190 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42842 0.41941 -0.30467 0.27565 -0.23172 D1 A3 D13 A12 A2 1 -0.21982 -0.21534 -0.20727 -0.18971 -0.18828 RFO step: Lambda0=3.722984137D-06 Lambda=-8.65986037D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07200754 RMS(Int)= 0.03969586 Iteration 2 RMS(Cart)= 0.07333800 RMS(Int)= 0.00703217 Iteration 3 RMS(Cart)= 0.00809569 RMS(Int)= 0.00013548 Iteration 4 RMS(Cart)= 0.00008391 RMS(Int)= 0.00012508 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69028 0.00047 0.00000 -0.00072 -0.00072 2.68957 R2 2.62534 -0.00156 0.00000 -0.00769 -0.00769 2.61765 R3 2.03322 -0.00013 0.00000 -0.00169 -0.00169 2.03152 R4 2.06960 0.00005 0.00000 0.00275 0.00275 2.07235 R5 2.80328 -0.00002 0.00000 -0.00183 -0.00183 2.80146 R6 2.68722 0.00027 0.00000 0.00194 0.00194 2.68916 R7 2.07061 0.00006 0.00000 0.00199 0.00199 2.07259 R8 2.80809 -0.00030 0.00000 -0.00482 -0.00482 2.80327 R9 2.03492 0.00007 0.00000 0.00177 0.00177 2.03669 R10 2.28813 0.00012 0.00000 0.00087 0.00087 2.28900 R11 2.59957 0.00001 0.00000 -0.00105 -0.00105 2.59852 R12 2.74974 -0.00001 0.00000 0.00075 0.00075 2.75049 R13 2.07218 0.00005 0.00000 0.00107 0.00107 2.07325 R14 2.06863 -0.00002 0.00000 -0.00076 -0.00076 2.06787 R15 2.06847 0.00000 0.00000 0.00084 0.00084 2.06930 R16 2.28442 -0.00008 0.00000 -0.00028 -0.00028 2.28414 R17 2.60397 -0.00027 0.00000 0.00107 0.00107 2.60504 R18 2.74473 0.00002 0.00000 0.00119 0.00119 2.74592 R19 2.06930 -0.00001 0.00000 -0.00055 -0.00055 2.06876 R20 2.06935 0.00013 0.00000 0.00026 0.00026 2.06961 R21 2.07019 -0.00045 0.00000 -0.00348 -0.00348 2.06670 A1 1.81264 -0.00067 0.00000 -0.00156 -0.00176 1.81088 A2 2.19180 0.00106 0.00000 0.02394 0.02378 2.21558 A3 2.27129 -0.00034 0.00000 -0.01816 -0.01840 2.25289 A4 2.09789 -0.00034 0.00000 -0.00981 -0.00981 2.08808 A5 2.17165 0.00044 0.00000 0.01132 0.01131 2.18296 A6 1.96312 -0.00012 0.00000 -0.00439 -0.00440 1.95872 A7 2.14018 -0.00082 0.00000 -0.01918 -0.01925 2.12093 A8 2.09089 0.00060 0.00000 0.01469 0.01466 2.10556 A9 1.98832 0.00030 0.00000 0.00941 0.00941 1.99773 A10 1.79952 -0.00041 0.00000 0.00448 0.00437 1.80389 A11 2.26263 0.00073 0.00000 0.01688 0.01672 2.27935 A12 2.21652 -0.00035 0.00000 -0.02390 -0.02398 2.19255 A13 2.22371 -0.00001 0.00000 -0.00423 -0.00423 2.21948 A14 1.92285 -0.00002 0.00000 0.00211 0.00211 1.92496 A15 2.13507 0.00003 0.00000 0.00205 0.00204 2.13711 A16 2.03187 -0.00017 0.00000 0.00029 0.00029 2.03216 A17 1.88738 -0.00003 0.00000 -0.01052 -0.01051 1.87687 A18 1.78933 -0.00002 0.00000 0.00358 0.00358 1.79291 A19 1.92814 0.00001 0.00000 0.00546 0.00546 1.93360 A20 1.95150 0.00002 0.00000 0.00209 0.00209 1.95359 A21 1.94189 0.00001 0.00000 0.00047 0.00047 1.94236 A22 1.95872 0.00001 0.00000 -0.00118 -0.00119 1.95753 A23 2.26766 0.00002 0.00000 0.00242 0.00241 2.27007 A24 1.88602 -0.00011 0.00000 -0.00085 -0.00085 1.88517 A25 2.12950 0.00009 0.00000 -0.00158 -0.00158 2.12792 A26 2.04368 -0.00068 0.00000 -0.01140 -0.01140 2.03229 A27 1.89024 0.00030 0.00000 0.02891 0.02895 1.91919 A28 1.78802 0.00078 0.00000 -0.01157 -0.01163 1.77638 A29 1.93448 -0.00109 0.00000 -0.01854 -0.01856 1.91593 A30 1.95206 -0.00002 0.00000 0.00197 0.00197 1.95403 A31 1.93557 0.00009 0.00000 -0.00337 -0.00331 1.93227 A32 1.95747 -0.00002 0.00000 0.00278 0.00264 1.96011 D1 -2.37006 -0.00037 0.00000 -0.01209 -0.01237 -2.38243 D2 1.13345 -0.00027 0.00000 -0.00105 -0.00135 1.13210 D3 0.65151 0.00001 0.00000 0.01984 0.02014 0.67164 D4 -2.12816 0.00011 0.00000 0.03088 0.03116 -2.09700 D5 0.36179 0.00014 0.00000 -0.00184 -0.00231 0.35947 D6 -2.68186 0.00053 0.00000 0.02734 0.02726 -2.65460 D7 -2.65208 -0.00040 0.00000 -0.04000 -0.03992 -2.69201 D8 0.58745 -0.00001 0.00000 -0.01082 -0.01035 0.57711 D9 -2.81263 -0.00001 0.00000 -0.03288 -0.03289 -2.84552 D10 0.38841 -0.00009 0.00000 -0.03170 -0.03170 0.35670 D11 0.66651 0.00014 0.00000 -0.02129 -0.02128 0.64523 D12 -2.41564 0.00005 0.00000 -0.02010 -0.02009 -2.43573 D13 1.05359 0.00000 0.00000 -0.00101 -0.00115 1.05244 D14 -2.18243 -0.00030 0.00000 -0.02610 -0.02581 -2.20823 D15 -2.48714 0.00035 0.00000 0.01608 0.01578 -2.47135 D16 0.56003 0.00005 0.00000 -0.00901 -0.00887 0.55116 D17 0.42944 -0.00004 0.00000 0.07476 0.07468 0.50412 D18 -2.71570 -0.00009 0.00000 0.07166 0.07157 -2.64413 D19 -3.07835 0.00003 0.00000 0.08399 0.08407 -2.99428 D20 0.05969 -0.00003 0.00000 0.08088 0.08097 0.14066 D21 -3.02598 0.00007 0.00000 0.01377 0.01377 -3.01221 D22 0.17149 -0.00001 0.00000 0.01514 0.01514 0.18663 D23 1.29147 0.00014 0.00000 0.10786 0.10786 1.39933 D24 -2.92790 0.00014 0.00000 0.10750 0.10748 -2.82042 D25 -0.83751 0.00014 0.00000 0.11069 0.11070 -0.72681 D26 -3.07730 -0.00004 0.00000 -0.01363 -0.01364 -3.09094 D27 0.06108 -0.00008 0.00000 -0.01643 -0.01643 0.04465 D28 1.32531 -0.00026 0.00000 -0.40838 -0.40843 0.91688 D29 -2.89284 0.00023 0.00000 -0.39946 -0.39959 2.99076 D30 -0.80166 0.00012 0.00000 -0.41150 -0.41133 -1.21300 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.671868 0.001800 NO RMS Displacement 0.136047 0.001200 NO Predicted change in Energy=-3.779592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696606 2.212396 0.294963 2 6 0 -1.661839 1.474120 -0.921343 3 6 0 0.063209 0.894757 0.148844 4 6 0 -0.753490 1.582063 1.089942 5 1 0 -2.264383 3.103296 0.494037 6 1 0 -1.673647 2.007020 -1.879725 7 1 0 0.613805 1.432113 -0.632819 8 1 0 -0.685410 1.494769 2.162011 9 6 0 -2.053109 0.051542 -1.065872 10 8 0 -1.782800 -0.692227 -1.982910 11 8 0 -2.862457 -0.328941 -0.021347 12 6 0 -3.190718 -1.744507 0.061657 13 1 0 -2.335695 -2.255736 0.521271 14 1 0 -4.069311 -1.750381 0.713935 15 1 0 -3.410536 -2.151320 -0.930950 16 6 0 0.589653 -0.458789 0.451055 17 8 0 0.131264 -1.334366 1.146924 18 8 0 1.777520 -0.616141 -0.230525 19 6 0 2.423026 -1.912819 -0.114829 20 1 0 1.714237 -2.707219 -0.369783 21 1 0 3.227224 -1.828928 -0.853528 22 1 0 2.804952 -2.046667 0.901189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423257 0.000000 3 C 2.203287 2.111102 0.000000 4 C 1.385200 2.209528 1.423043 0.000000 5 H 1.075036 2.240664 3.227148 2.225320 0.000000 6 H 2.184485 1.096640 2.892904 3.137866 2.680585 7 H 2.609142 2.294246 1.096770 2.204515 3.513776 8 H 2.241288 3.234333 2.230086 1.077769 2.804042 9 C 2.578422 1.482468 2.581734 2.946021 3.433825 10 O 3.692285 2.415495 3.235838 3.959078 4.557761 11 O 2.813833 2.345742 3.175835 3.055265 3.521870 12 C 4.236023 3.696393 4.190628 4.250121 4.954417 13 H 4.519276 4.055495 3.977317 4.189924 5.359575 14 H 4.637766 4.343670 4.939009 4.716062 5.183079 15 H 4.845869 4.025153 4.744624 5.008199 5.563744 16 C 3.519456 3.269377 1.483429 2.525328 4.564626 17 O 4.080008 3.921803 2.443314 3.048212 5.085098 18 O 4.510689 4.083578 2.316376 3.603019 5.540414 19 C 5.844374 5.367303 3.677057 4.874006 6.892310 20 H 6.023152 5.402380 3.996136 5.159304 7.094906 21 H 6.472669 5.900649 4.293507 5.590887 7.503367 22 H 6.226649 5.972419 4.090862 5.085845 7.237821 6 7 8 9 10 6 H 0.000000 7 H 2.667908 0.000000 8 H 4.192212 3.082687 0.000000 9 C 2.151800 3.034129 3.791139 0.000000 10 O 2.703423 3.475526 4.813272 1.211288 0.000000 11 O 3.213029 3.944567 3.582249 1.375079 2.268340 12 C 4.488255 5.004759 4.602279 2.406506 2.696254 13 H 4.937021 4.861245 4.413814 2.814677 3.003527 14 H 5.156001 5.820102 4.907006 3.237238 3.690637 15 H 4.605296 5.396777 5.503334 2.591026 2.425922 16 C 4.078637 2.179650 2.893016 3.089611 3.406936 17 O 4.856251 3.324716 3.114701 3.404216 3.724493 18 O 4.638037 2.389857 4.030657 3.977100 3.968944 19 C 5.938243 3.837990 5.143738 4.979858 4.761150 20 H 5.998478 4.291178 5.461227 4.721038 4.346452 21 H 6.307624 4.184861 5.953918 5.609204 5.260032 22 H 6.650091 4.388190 5.129724 5.645579 5.585697 11 12 13 14 15 11 O 0.000000 12 C 1.455497 0.000000 13 H 2.069891 1.097117 0.000000 14 H 2.004402 1.094269 1.816020 0.000000 15 H 2.109226 1.095028 1.809733 1.816696 0.000000 16 C 3.486701 4.011971 3.433891 4.841824 4.558082 17 O 3.367209 3.518748 2.706704 4.243274 4.186804 18 O 4.653561 5.103134 4.491325 6.030252 5.455575 19 C 5.518491 5.619040 4.813278 6.547036 5.895200 20 H 5.169501 5.017125 4.171302 5.961494 5.185290 21 H 6.326666 6.483416 5.746155 7.463413 6.646036 22 H 5.993428 6.061698 5.158905 6.883193 6.480739 16 17 18 19 20 16 C 0.000000 17 O 1.208714 0.000000 18 O 1.378529 2.263487 0.000000 19 C 2.407424 2.679329 1.453078 0.000000 20 H 2.644600 2.586684 2.096665 1.094740 0.000000 21 H 3.245921 3.719055 1.990132 1.095193 1.815085 22 H 2.762523 2.777835 2.093513 1.093653 1.800378 21 22 21 H 0.000000 22 H 1.817899 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 -1.645731 2.009393 0.226482 2 6 0 -1.512797 1.108651 -0.867434 3 6 0 0.419565 1.288381 -0.036515 4 6 0 -0.461583 1.852720 0.927929 5 1 0 -2.447439 2.705038 0.396911 6 1 0 -1.811305 1.428819 -1.872921 7 1 0 0.667314 1.816542 -0.965261 8 1 0 -0.243558 1.986933 1.974847 9 6 0 -1.428601 -0.366809 -0.750645 10 8 0 -1.038094 -1.146341 -1.591508 11 8 0 -1.939635 -0.779506 0.457399 12 6 0 -1.772058 -2.187784 0.784723 13 1 0 -0.748893 -2.321027 1.157610 14 1 0 -2.517088 -2.342816 1.571058 15 1 0 -1.960499 -2.815718 -0.092360 16 6 0 1.393361 0.238861 0.351801 17 8 0 1.333190 -0.592907 1.226747 18 8 0 2.478457 0.330399 -0.493498 19 6 0 3.523290 -0.663549 -0.315095 20 1 0 3.090448 -1.668847 -0.337009 21 1 0 4.162832 -0.474024 -1.183722 22 1 0 4.044167 -0.487242 0.630251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2985801 0.7321428 0.6059686 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 429.0339138717 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007921 -0.002967 -0.002256 Ang= -1.00 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) = -0.150373932869 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9962 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 -0.001395374 0.000184901 0.002410815 2 6 0.000045602 0.000761798 -0.001729061 3 6 -0.001111673 0.001911185 -0.003080103 4 6 0.001748796 -0.003500860 0.002794840 5 1 -0.000194553 0.000646568 -0.001474204 6 1 0.000288688 -0.000227581 0.000029389 7 1 0.000921884 -0.000553590 0.000200539 8 1 -0.000555788 0.001330759 0.000043042 9 6 -0.000511546 -0.000055081 0.000083474 10 8 0.000208175 0.000040928 0.000283359 11 8 -0.000109963 -0.000122620 -0.000111589 12 6 -0.000114084 0.000004073 -0.000016205 13 1 0.000150317 0.000021661 0.000104123 14 1 -0.000013480 -0.000011667 -0.000001700 15 1 -0.000001978 0.000009064 0.000014676 16 6 0.000758330 0.000756487 0.000750699 17 8 -0.000234449 -0.000240330 0.000010129 18 8 -0.001084864 -0.000997088 0.001102556 19 6 0.000921299 0.000404906 -0.001349510 20 1 -0.000222706 -0.000192192 -0.000133163 21 1 0.000812478 -0.000989860 0.000055510 22 1 -0.000305112 0.000818538 0.000012382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500860 RMS 0.000999613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148461 RMS 0.000671301 Search for a saddle point. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30063 0.00005 0.00111 0.00229 0.00707 Eigenvalues --- 0.01433 0.01453 0.01618 0.01842 0.02711 Eigenvalues --- 0.03276 0.04697 0.05020 0.05678 0.06007 Eigenvalues --- 0.06022 0.06052 0.06055 0.08648 0.09373 Eigenvalues --- 0.09813 0.10053 0.10551 0.11260 0.11325 Eigenvalues --- 0.11754 0.13024 0.13266 0.14243 0.14275 Eigenvalues --- 0.14548 0.14923 0.14973 0.15379 0.17218 Eigenvalues --- 0.17977 0.19670 0.21554 0.21886 0.25880 Eigenvalues --- 0.25923 0.26229 0.26274 0.26499 0.26704 Eigenvalues --- 0.26756 0.27682 0.27706 0.28479 0.35935 Eigenvalues --- 0.36235 0.37734 0.38978 0.41087 0.50634 Eigenvalues --- 0.50962 0.72361 0.80521 0.90866 0.91190 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42901 0.41790 -0.30640 0.27588 -0.23098 D1 A3 D13 A2 A12 1 -0.22154 -0.21698 -0.20568 -0.18979 -0.18887 RFO step: Lambda0=5.763209591D-06 Lambda=-3.54254387D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02332822 RMS(Int)= 0.00040167 Iteration 2 RMS(Cart)= 0.00066167 RMS(Int)= 0.00007048 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00007048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68957 0.00093 0.00000 0.00096 0.00096 2.69053 R2 2.61765 0.00193 0.00000 0.00566 0.00566 2.62331 R3 2.03152 0.00037 0.00000 0.00138 0.00138 2.03290 R4 2.07235 -0.00014 0.00000 -0.00221 -0.00221 2.07014 R5 2.80146 0.00018 0.00000 0.00157 0.00157 2.80302 R6 2.68916 0.00143 0.00000 -0.00090 -0.00090 2.68826 R7 2.07259 0.00005 0.00000 -0.00135 -0.00135 2.07124 R8 2.80327 0.00072 0.00000 0.00399 0.00399 2.80727 R9 2.03669 -0.00010 0.00000 -0.00158 -0.00158 2.03511 R10 2.28900 -0.00019 0.00000 -0.00052 -0.00052 2.28848 R11 2.59852 0.00007 0.00000 0.00048 0.00048 2.59900 R12 2.75049 -0.00002 0.00000 -0.00017 -0.00017 2.75032 R13 2.07325 0.00015 0.00000 0.00029 0.00029 2.07354 R14 2.06787 0.00001 0.00000 0.00007 0.00007 2.06794 R15 2.06930 -0.00002 0.00000 -0.00010 -0.00010 2.06920 R16 2.28414 0.00027 0.00000 0.00023 0.00023 2.28436 R17 2.60504 0.00037 0.00000 -0.00078 -0.00078 2.60426 R18 2.74592 0.00039 0.00000 -0.00100 -0.00100 2.74492 R19 2.06876 0.00031 0.00000 0.00084 0.00084 2.06959 R20 2.06961 0.00048 0.00000 0.00025 0.00025 2.06987 R21 2.06670 -0.00020 0.00000 0.00120 0.00120 2.06791 A1 1.81088 -0.00056 0.00000 0.00139 0.00129 1.81217 A2 2.21558 -0.00112 0.00000 -0.01791 -0.01799 2.19759 A3 2.25289 0.00162 0.00000 0.01434 0.01420 2.26709 A4 2.08808 0.00075 0.00000 0.00667 0.00667 2.09475 A5 2.18296 -0.00106 0.00000 -0.00858 -0.00859 2.17437 A6 1.95872 0.00031 0.00000 0.00383 0.00383 1.96255 A7 2.12093 0.00126 0.00000 0.01363 0.01357 2.13450 A8 2.10556 -0.00092 0.00000 -0.01112 -0.01115 2.09441 A9 1.99773 -0.00053 0.00000 -0.00711 -0.00712 1.99061 A10 1.80389 -0.00120 0.00000 -0.00368 -0.00375 1.80014 A11 2.27935 -0.00063 0.00000 -0.01348 -0.01357 2.26578 A12 2.19255 0.00191 0.00000 0.01966 0.01961 2.21216 A13 2.21948 -0.00003 0.00000 0.00172 0.00172 2.22120 A14 1.92496 0.00006 0.00000 -0.00106 -0.00107 1.92390 A15 2.13711 -0.00002 0.00000 -0.00042 -0.00043 2.13669 A16 2.03216 0.00017 0.00000 0.00047 0.00047 2.03263 A17 1.87687 -0.00016 0.00000 -0.00002 -0.00002 1.87685 A18 1.79291 0.00003 0.00000 0.00014 0.00014 1.79306 A19 1.93360 0.00003 0.00000 -0.00030 -0.00030 1.93330 A20 1.95359 0.00002 0.00000 -0.00013 -0.00013 1.95346 A21 1.94236 0.00007 0.00000 0.00038 0.00038 1.94274 A22 1.95753 0.00000 0.00000 -0.00010 -0.00010 1.95742 A23 2.27007 -0.00015 0.00000 -0.00120 -0.00120 2.26887 A24 1.88517 0.00020 0.00000 0.00074 0.00074 1.88591 A25 2.12792 -0.00005 0.00000 0.00043 0.00043 2.12835 A26 2.03229 0.00180 0.00000 0.00814 0.00814 2.04042 A27 1.91919 -0.00006 0.00000 -0.00582 -0.00583 1.91336 A28 1.77638 0.00215 0.00000 0.01415 0.01416 1.79054 A29 1.91593 -0.00171 0.00000 -0.00655 -0.00655 1.90937 A30 1.95403 -0.00031 0.00000 -0.00164 -0.00164 1.95240 A31 1.93227 0.00030 0.00000 0.00315 0.00313 1.93540 A32 1.96011 -0.00031 0.00000 -0.00305 -0.00304 1.95708 D1 -2.38243 0.00055 0.00000 0.00595 0.00579 -2.37665 D2 1.13210 0.00045 0.00000 -0.00148 -0.00165 1.13045 D3 0.67164 0.00001 0.00000 -0.01790 -0.01773 0.65392 D4 -2.09700 -0.00009 0.00000 -0.02533 -0.02516 -2.12217 D5 0.35947 0.00024 0.00000 0.00423 0.00396 0.36343 D6 -2.65460 -0.00061 0.00000 -0.01896 -0.01898 -2.67358 D7 -2.69201 0.00099 0.00000 0.03106 0.03108 -2.66093 D8 0.57711 0.00014 0.00000 0.00787 0.00814 0.58525 D9 -2.84552 0.00041 0.00000 0.02160 0.02160 -2.82392 D10 0.35670 0.00015 0.00000 0.01725 0.01725 0.37395 D11 0.64523 0.00021 0.00000 0.01387 0.01388 0.65911 D12 -2.43573 -0.00005 0.00000 0.00952 0.00953 -2.42620 D13 1.05244 0.00011 0.00000 0.00220 0.00211 1.05455 D14 -2.20823 0.00067 0.00000 0.02077 0.02095 -2.18728 D15 -2.47135 -0.00060 0.00000 -0.01370 -0.01388 -2.48524 D16 0.55116 -0.00004 0.00000 0.00487 0.00496 0.55612 D17 0.50412 0.00017 0.00000 -0.01938 -0.01944 0.48468 D18 -2.64413 -0.00013 0.00000 -0.02387 -0.02392 -2.66805 D19 -2.99428 -0.00011 0.00000 -0.02981 -0.02975 -3.02403 D20 0.14066 -0.00041 0.00000 -0.03429 -0.03423 0.10642 D21 -3.01221 0.00032 0.00000 0.00981 0.00981 -3.00240 D22 0.18663 0.00008 0.00000 0.00562 0.00562 0.19225 D23 1.39933 0.00004 0.00000 -0.00869 -0.00869 1.39064 D24 -2.82042 0.00000 0.00000 -0.00878 -0.00878 -2.82920 D25 -0.72681 0.00004 0.00000 -0.00896 -0.00896 -0.73577 D26 -3.09094 -0.00005 0.00000 -0.00774 -0.00773 -3.09867 D27 0.04465 -0.00032 0.00000 -0.01178 -0.01179 0.03286 D28 0.91688 -0.00040 0.00000 0.06967 0.06969 0.98658 D29 2.99076 0.00035 0.00000 0.07272 0.07272 3.06348 D30 -1.21300 0.00038 0.00000 0.07381 0.07378 -1.13922 Item Value Threshold Converged? Maximum Force 0.002148 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.096511 0.001800 NO RMS Displacement 0.023126 0.001200 NO Predicted change in Energy=-1.786625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700444 2.202978 0.299860 2 6 0 -1.664258 1.473328 -0.922194 3 6 0 0.061843 0.891647 0.146838 4 6 0 -0.756932 1.566301 1.094539 5 1 0 -2.259695 3.104029 0.480457 6 1 0 -1.668834 2.006450 -1.879174 7 1 0 0.618611 1.425908 -0.631566 8 1 0 -0.695056 1.493189 2.167205 9 6 0 -2.056879 0.050075 -1.064905 10 8 0 -1.772533 -0.701752 -1.970694 11 8 0 -2.882394 -0.321676 -0.029593 12 6 0 -3.206051 -1.737449 0.065476 13 1 0 -2.352956 -2.240615 0.537767 14 1 0 -4.090142 -1.740013 0.710365 15 1 0 -3.416054 -2.155098 -0.924695 16 6 0 0.598573 -0.458445 0.456687 17 8 0 0.154705 -1.325541 1.172511 18 8 0 1.770621 -0.624415 -0.248977 19 6 0 2.434019 -1.910975 -0.128311 20 1 0 1.744004 -2.709549 -0.420854 21 1 0 3.269095 -1.815816 -0.830688 22 1 0 2.775651 -2.048524 0.902143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423767 0.000000 3 C 2.201967 2.112014 0.000000 4 C 1.388196 2.213390 1.422564 0.000000 5 H 1.075765 2.231851 3.224202 2.236068 0.000000 6 H 2.188107 1.095469 2.888382 3.141379 2.668643 7 H 2.617138 2.301782 1.096055 2.211621 3.512454 8 H 2.236423 3.237921 2.239785 1.076934 2.808562 9 C 2.573834 1.483296 2.581772 2.941428 3.428690 10 O 3.687556 2.417033 3.223011 3.946032 4.552959 11 O 2.807031 2.345769 3.189328 3.057076 3.518999 12 C 4.224779 3.696175 4.194985 4.239330 4.950526 13 H 4.497543 4.049588 3.974311 4.165321 5.345765 14 H 4.628860 4.344620 4.947947 4.710582 5.183448 15 H 4.841041 4.029178 4.746220 4.999704 5.565073 16 C 3.520404 3.279247 1.485542 2.518699 4.567437 17 O 4.080875 3.940822 2.444699 3.033136 5.092087 18 O 4.510395 4.080703 2.318412 3.604552 5.538665 19 C 5.848224 5.373977 3.682067 4.875344 6.895782 20 H 6.042894 5.418860 4.015040 5.180153 7.116154 21 H 6.490391 5.929993 4.309569 5.599475 7.516083 22 H 6.202696 5.953523 4.071836 5.057976 7.216740 6 7 8 9 10 6 H 0.000000 7 H 2.669449 0.000000 8 H 4.193432 3.092470 0.000000 9 C 2.154302 3.039564 3.792582 0.000000 10 O 2.711732 3.469549 4.806344 1.211012 0.000000 11 O 3.211518 3.958972 3.592229 1.375334 2.268066 12 C 4.490154 5.012059 4.599933 2.406989 2.696967 13 H 4.934287 4.862195 4.398295 2.811313 2.999561 14 H 5.157948 5.830625 4.909439 3.238850 3.692881 15 H 4.613274 5.402596 5.502152 2.594186 2.430533 16 C 4.083269 2.176116 2.899694 3.102461 3.401989 17 O 4.872396 3.322706 3.107531 3.433577 3.739398 18 O 4.626969 2.382714 4.049907 3.971200 3.940080 19 C 5.936762 3.831939 5.162251 4.989098 4.748861 20 H 6.001233 4.291026 5.505458 4.740995 4.335814 21 H 6.331839 4.192075 5.970878 5.648222 5.287606 22 H 6.628121 4.367695 5.117609 5.623766 5.545536 11 12 13 14 15 11 O 0.000000 12 C 1.455406 0.000000 13 H 2.069911 1.097272 0.000000 14 H 2.004463 1.094306 1.816097 0.000000 15 H 2.108895 1.094975 1.810051 1.816620 0.000000 16 C 3.517429 4.032872 3.448801 4.867321 4.572098 17 O 3.417129 3.562285 2.743834 4.289999 4.223358 18 O 4.668011 5.109303 4.498328 6.042635 5.449879 19 C 5.549763 5.646065 4.844322 6.580067 5.909076 20 H 5.220975 5.067991 4.233666 6.021371 5.214160 21 H 6.380833 6.537336 5.801774 7.519240 6.694414 22 H 5.988623 6.047937 5.145122 6.875396 6.456463 16 17 18 19 20 16 C 0.000000 17 O 1.208833 0.000000 18 O 1.378116 2.263491 0.000000 19 C 2.412660 2.688893 1.452547 0.000000 20 H 2.673866 2.642000 2.092375 1.095182 0.000000 21 H 3.260596 3.735319 2.000813 1.095327 1.814560 22 H 2.732481 2.732245 2.088839 1.094289 1.803212 21 22 21 H 0.000000 22 H 1.816685 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 -1.641502 2.006236 0.222793 2 6 0 -1.509442 1.110623 -0.876093 3 6 0 0.422180 1.284525 -0.039910 4 6 0 -0.457772 1.841732 0.929056 5 1 0 -2.439303 2.713048 0.368396 6 1 0 -1.796783 1.432451 -1.883025 7 1 0 0.681695 1.809916 -0.966168 8 1 0 -0.253314 1.988725 1.976137 9 6 0 -1.430504 -0.365556 -0.754297 10 8 0 -1.022183 -1.148881 -1.582684 11 8 0 -1.965832 -0.773108 0.445232 12 6 0 -1.797437 -2.177838 0.786674 13 1 0 -0.778901 -2.303911 1.174867 14 1 0 -2.552638 -2.329357 1.563989 15 1 0 -1.971587 -2.813548 -0.087691 16 6 0 1.401190 0.240801 0.358855 17 8 0 1.348925 -0.573249 1.250970 18 8 0 2.474605 0.310615 -0.502602 19 6 0 3.530178 -0.670062 -0.318395 20 1 0 3.109359 -1.679335 -0.379246 21 1 0 4.202640 -0.457294 -1.156408 22 1 0 4.013358 -0.506479 0.649720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3017369 0.7274386 0.6046958 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 428.7485157793 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001499 0.001153 0.001255 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) = -0.150533335498 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9962 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 0.000256764 0.000301722 0.000072553 2 6 0.000187445 -0.000497708 -0.000052935 3 6 0.000274775 -0.000414194 -0.000117671 4 6 -0.000587948 0.000719235 -0.000011250 5 1 0.000036972 -0.000077229 0.000200838 6 1 -0.000081880 0.000016098 -0.000023655 7 1 -0.000101626 0.000149647 0.000048920 8 1 0.000072111 -0.000247311 0.000012723 9 6 0.000051864 0.000000977 -0.000053922 10 8 0.000042969 -0.000016246 0.000016640 11 8 0.000048840 0.000022508 0.000068306 12 6 -0.000026132 0.000016085 -0.000049303 13 1 0.000012137 -0.000015055 0.000020419 14 1 -0.000007846 0.000010117 -0.000018276 15 1 0.000016156 -0.000011424 0.000004284 16 6 0.000033244 -0.000297815 -0.000080540 17 8 -0.000001215 0.000118392 0.000040640 18 8 -0.000031812 0.000373232 -0.000207096 19 6 -0.000072964 -0.000184179 0.000179591 20 1 0.000038423 -0.000088451 0.000018039 21 1 -0.000070607 0.000100838 0.000061884 22 1 -0.000089669 0.000020762 -0.000130189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719235 RMS 0.000181326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727770 RMS 0.000183144 Search for a saddle point. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.29990 -0.00175 0.00112 0.00220 0.00706 Eigenvalues --- 0.01411 0.01453 0.01620 0.01867 0.02731 Eigenvalues --- 0.03277 0.04703 0.05043 0.05765 0.06008 Eigenvalues --- 0.06024 0.06052 0.06056 0.08640 0.09399 Eigenvalues --- 0.09829 0.10111 0.10551 0.11267 0.11329 Eigenvalues --- 0.11783 0.13027 0.13262 0.14257 0.14274 Eigenvalues --- 0.14553 0.14949 0.14973 0.15408 0.17217 Eigenvalues --- 0.17977 0.19696 0.21574 0.21891 0.25880 Eigenvalues --- 0.25928 0.26229 0.26273 0.26501 0.26705 Eigenvalues --- 0.26757 0.27682 0.27706 0.28479 0.35934 Eigenvalues --- 0.36238 0.37739 0.38978 0.41085 0.50644 Eigenvalues --- 0.50962 0.72363 0.80527 0.90867 0.91191 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42870 0.41864 -0.30559 0.27534 -0.23001 D1 A3 D13 A12 R6 1 -0.22136 -0.21716 -0.20752 -0.19144 -0.18679 RFO step: Lambda0=3.451457405D-06 Lambda=-1.76001866D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10193085 RMS(Int)= 0.03740752 Iteration 2 RMS(Cart)= 0.07114293 RMS(Int)= 0.00631838 Iteration 3 RMS(Cart)= 0.00663204 RMS(Int)= 0.00007034 Iteration 4 RMS(Cart)= 0.00004029 RMS(Int)= 0.00006496 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69053 0.00033 0.00000 -0.00024 -0.00024 2.69029 R2 2.62331 -0.00059 0.00000 -0.00269 -0.00269 2.62062 R3 2.03290 -0.00005 0.00000 -0.00154 -0.00154 2.03136 R4 2.07014 0.00003 0.00000 0.00196 0.00196 2.07210 R5 2.80302 -0.00004 0.00000 -0.00111 -0.00111 2.80192 R6 2.68826 0.00022 0.00000 0.00220 0.00220 2.69046 R7 2.07124 -0.00001 0.00000 -0.00003 -0.00003 2.07122 R8 2.80727 -0.00013 0.00000 -0.00405 -0.00405 2.80321 R9 2.03511 0.00003 0.00000 0.00176 0.00176 2.03687 R10 2.28848 0.00001 0.00000 0.00019 0.00019 2.28868 R11 2.59900 -0.00001 0.00000 0.00064 0.00064 2.59964 R12 2.75032 0.00000 0.00000 -0.00046 -0.00046 2.74986 R13 2.07354 0.00003 0.00000 -0.00107 -0.00107 2.07247 R14 2.06794 0.00000 0.00000 0.00047 0.00047 2.06841 R15 2.06920 0.00000 0.00000 -0.00012 -0.00012 2.06908 R16 2.28436 -0.00006 0.00000 0.00109 0.00109 2.28545 R17 2.60426 -0.00018 0.00000 -0.00293 -0.00293 2.60133 R18 2.74492 0.00006 0.00000 0.00375 0.00375 2.74867 R19 2.06959 0.00004 0.00000 -0.00003 -0.00003 2.06956 R20 2.06987 -0.00008 0.00000 -0.00213 -0.00213 2.06774 R21 2.06791 -0.00015 0.00000 -0.00017 -0.00017 2.06774 A1 1.81217 -0.00073 0.00000 -0.00116 -0.00120 1.81097 A2 2.19759 0.00055 0.00000 0.01395 0.01392 2.21151 A3 2.26709 0.00019 0.00000 -0.01115 -0.01120 2.25590 A4 2.09475 -0.00004 0.00000 -0.00431 -0.00431 2.09044 A5 2.17437 0.00008 0.00000 0.00718 0.00718 2.18155 A6 1.96255 -0.00002 0.00000 -0.00401 -0.00401 1.95854 A7 2.13450 -0.00024 0.00000 -0.00922 -0.00930 2.12520 A8 2.09441 0.00015 0.00000 0.00636 0.00630 2.10071 A9 1.99061 0.00013 0.00000 0.00942 0.00938 1.99999 A10 1.80014 -0.00061 0.00000 0.00135 0.00127 1.80141 A11 2.26578 0.00050 0.00000 0.01469 0.01459 2.28037 A12 2.21216 0.00009 0.00000 -0.01825 -0.01830 2.19386 A13 2.22120 0.00000 0.00000 0.00273 0.00273 2.22393 A14 1.92390 0.00000 0.00000 -0.00122 -0.00122 1.92267 A15 2.13669 0.00001 0.00000 -0.00168 -0.00168 2.13501 A16 2.03263 -0.00006 0.00000 -0.00022 -0.00022 2.03241 A17 1.87685 0.00001 0.00000 0.00557 0.00557 1.88242 A18 1.79306 -0.00002 0.00000 -0.00156 -0.00156 1.79150 A19 1.93330 0.00001 0.00000 -0.00137 -0.00137 1.93193 A20 1.95346 0.00000 0.00000 -0.00093 -0.00093 1.95253 A21 1.94274 -0.00001 0.00000 -0.00133 -0.00133 1.94141 A22 1.95742 0.00000 0.00000 -0.00013 -0.00013 1.95730 A23 2.26887 -0.00006 0.00000 -0.00440 -0.00440 2.26447 A24 1.88591 -0.00007 0.00000 -0.00076 -0.00076 1.88515 A25 2.12835 0.00012 0.00000 0.00520 0.00520 2.13355 A26 2.04042 -0.00047 0.00000 -0.00625 -0.00625 2.03418 A27 1.91336 0.00018 0.00000 -0.02493 -0.02493 1.88843 A28 1.79054 -0.00017 0.00000 -0.00654 -0.00662 1.78392 A29 1.90937 -0.00005 0.00000 0.02876 0.02879 1.93816 A30 1.95240 0.00004 0.00000 0.00412 0.00399 1.95639 A31 1.93540 -0.00004 0.00000 -0.00170 -0.00160 1.93380 A32 1.95708 0.00004 0.00000 0.00004 0.00000 1.95708 D1 -2.37665 -0.00012 0.00000 -0.01933 -0.01940 -2.39605 D2 1.13045 -0.00018 0.00000 -0.01453 -0.01460 1.11585 D3 0.65392 -0.00003 0.00000 -0.00609 -0.00602 0.64789 D4 -2.12217 -0.00009 0.00000 -0.00129 -0.00122 -2.12338 D5 0.36343 -0.00012 0.00000 0.00188 0.00168 0.36511 D6 -2.67358 0.00015 0.00000 0.02582 0.02589 -2.64769 D7 -2.66093 -0.00024 0.00000 -0.01439 -0.01445 -2.67538 D8 0.58525 0.00003 0.00000 0.00955 0.00975 0.59500 D9 -2.82392 0.00006 0.00000 0.01273 0.01273 -2.81120 D10 0.37395 0.00004 0.00000 0.01622 0.01622 0.39017 D11 0.65911 0.00001 0.00000 0.01748 0.01748 0.67659 D12 -2.42620 -0.00002 0.00000 0.02097 0.02098 -2.40523 D13 1.05455 0.00008 0.00000 -0.00129 -0.00139 1.05316 D14 -2.18728 -0.00014 0.00000 -0.02162 -0.02142 -2.20870 D15 -2.48524 0.00025 0.00000 0.02054 0.02034 -2.46490 D16 0.55612 0.00004 0.00000 0.00020 0.00030 0.55642 D17 0.48468 -0.00010 0.00000 -0.15515 -0.15521 0.32947 D18 -2.66805 -0.00010 0.00000 -0.15081 -0.15088 -2.81893 D19 -3.02403 -0.00002 0.00000 -0.13906 -0.13900 3.12016 D20 0.10642 -0.00002 0.00000 -0.13472 -0.13466 -0.02824 D21 -3.00240 -0.00001 0.00000 -0.02771 -0.02771 -3.03011 D22 0.19225 -0.00003 0.00000 -0.02459 -0.02459 0.16765 D23 1.39064 0.00003 0.00000 -0.02619 -0.02619 1.36446 D24 -2.82920 0.00003 0.00000 -0.02561 -0.02561 -2.85481 D25 -0.73577 0.00003 0.00000 -0.02730 -0.02730 -0.76307 D26 -3.09867 0.00001 0.00000 0.02546 0.02545 -3.07323 D27 0.03286 0.00001 0.00000 0.02931 0.02932 0.06218 D28 0.98658 0.00005 0.00000 0.39812 0.39793 1.38451 D29 3.06348 0.00008 0.00000 0.38811 0.38819 -2.83152 D30 -1.13922 0.00001 0.00000 0.39772 0.39783 -0.74138 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.685852 0.001800 NO RMS Displacement 0.142999 0.001200 NO Predicted change in Energy=-6.154319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715015 2.221818 0.273671 2 6 0 -1.645846 1.460632 -0.927396 3 6 0 0.076003 0.942703 0.179678 4 6 0 -0.772301 1.624989 1.097213 5 1 0 -2.297819 3.109806 0.438989 6 1 0 -1.664707 1.971323 -1.897533 7 1 0 0.629751 1.476892 -0.600906 8 1 0 -0.722443 1.554581 2.171620 9 6 0 -1.989198 0.022937 -1.043905 10 8 0 -1.662580 -0.742787 -1.923557 11 8 0 -2.828715 -0.348581 -0.019378 12 6 0 -3.138749 -1.766670 0.082589 13 1 0 -2.280642 -2.265804 0.548721 14 1 0 -4.017956 -1.773456 0.734510 15 1 0 -3.353963 -2.187612 -0.904996 16 6 0 0.617304 -0.397509 0.513280 17 8 0 0.239348 -1.201846 1.333562 18 8 0 1.696529 -0.636914 -0.307014 19 6 0 2.319464 -1.946625 -0.196225 20 1 0 1.709921 -2.663774 -0.756175 21 1 0 3.293795 -1.779929 -0.665445 22 1 0 2.412714 -2.250139 0.850895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423640 0.000000 3 C 2.202888 2.111547 0.000000 4 C 1.386771 2.211139 1.423729 0.000000 5 H 1.074948 2.238717 3.224688 2.228261 0.000000 6 H 2.186186 1.096507 2.898782 3.144016 2.675129 7 H 2.611078 2.298957 1.096041 2.207100 3.509766 8 H 2.243349 3.235027 2.231533 1.077865 2.811147 9 C 2.578034 1.482711 2.570638 2.937991 3.438456 10 O 3.690453 2.418196 3.207358 3.940052 4.563729 11 O 2.816587 2.344553 3.185032 3.061143 3.528795 12 C 4.239289 3.696527 4.205326 4.258273 4.961271 13 H 4.531483 4.058105 3.998061 4.208825 5.376758 14 H 4.634450 4.341447 4.944276 4.713307 5.185794 15 H 4.849586 4.028381 4.768654 5.020931 5.566361 16 C 3.515394 3.263446 1.483396 2.522395 4.561219 17 O 4.082203 3.969216 2.440742 3.011693 5.082109 18 O 4.488672 3.994502 2.314771 3.630865 5.527138 19 C 5.820115 5.278986 3.677314 4.897798 6.876794 20 H 6.054732 5.319889 4.068438 5.290554 7.129140 21 H 6.479513 5.913536 4.298970 5.588700 7.509689 22 H 6.113079 5.779623 4.013102 5.022112 7.147573 6 7 8 9 10 6 H 0.000000 7 H 2.681462 0.000000 8 H 4.197564 3.085671 0.000000 9 C 2.151786 3.028056 3.780238 0.000000 10 O 2.714235 3.454151 4.788760 1.211115 0.000000 11 O 3.203801 3.953671 3.585928 1.375672 2.267414 12 C 4.479540 5.018909 4.607960 2.406897 2.692960 13 H 4.931205 4.878504 4.433636 2.803522 2.968794 14 H 5.146727 5.826600 4.899135 3.241242 3.698025 15 H 4.597331 5.421350 5.513118 2.601617 2.446582 16 C 4.078107 2.180583 2.890616 3.065200 3.354886 17 O 4.912678 3.327194 3.037313 3.481215 3.799591 18 O 4.542087 2.385909 4.098500 3.816149 3.729348 19 C 5.841094 3.839188 5.207526 4.812723 4.504395 20 H 5.845933 4.282054 5.681804 4.580904 4.052991 21 H 6.338506 4.208108 5.941216 5.594959 5.217678 22 H 6.480737 4.379205 5.103862 5.304146 5.155358 11 12 13 14 15 11 O 0.000000 12 C 1.455161 0.000000 13 H 2.073370 1.096705 0.000000 14 H 2.003224 1.094555 1.815264 0.000000 15 H 2.107662 1.094912 1.808708 1.816697 0.000000 16 C 3.487287 4.020949 3.448170 4.840228 4.581150 17 O 3.459988 3.646299 2.845757 4.337077 4.346810 18 O 4.543535 4.980769 4.382175 5.918770 5.316928 19 C 5.393400 5.468291 4.670952 6.407741 5.722605 20 H 5.148030 5.001792 4.217313 5.985264 5.088399 21 H 6.320703 6.475906 5.725785 7.444569 6.664554 22 H 5.643215 5.625191 4.703099 6.449363 6.028401 16 17 18 19 20 16 C 0.000000 17 O 1.209410 0.000000 18 O 1.376563 2.265837 0.000000 19 C 2.408424 2.687346 1.454533 0.000000 20 H 2.818029 2.943946 2.076075 1.095166 0.000000 21 H 3.234823 3.695924 1.996550 1.094201 1.816059 22 H 2.601868 2.460773 2.110964 1.094201 1.802133 21 22 21 H 0.000000 22 H 1.815678 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 -1.736348 1.953238 0.141483 2 6 0 -1.529975 1.026276 -0.919132 3 6 0 0.370034 1.338178 -0.052349 4 6 0 -0.562886 1.879756 0.876821 5 1 0 -2.573839 2.616354 0.261484 6 1 0 -1.829334 1.291544 -1.940084 7 1 0 0.614809 1.850981 -0.989592 8 1 0 -0.378875 2.052265 1.924759 9 6 0 -1.354972 -0.436128 -0.748317 10 8 0 -0.873826 -1.217103 -1.539124 11 8 0 -1.897197 -0.841875 0.449112 12 6 0 -1.675173 -2.230340 0.823761 13 1 0 -0.652349 -2.314880 1.210343 14 1 0 -2.421946 -2.389254 1.608062 15 1 0 -1.830723 -2.892237 -0.034452 16 6 0 1.380657 0.347024 0.391180 17 8 0 1.398713 -0.349483 1.379727 18 8 0 2.382498 0.309404 -0.552126 19 6 0 3.434891 -0.672848 -0.344002 20 1 0 3.061904 -1.648640 -0.672786 21 1 0 4.232973 -0.297753 -0.991802 22 1 0 3.738520 -0.706858 0.706678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2715734 0.7516968 0.6218148 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 429.8337513582 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.016897 0.002254 -0.017540 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) = -0.150451616112 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9962 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 -0.000605272 -0.000508622 0.001116309 2 6 -0.000322887 0.001352951 -0.000833078 3 6 -0.000979674 0.001612762 -0.001185602 4 6 0.001767398 -0.002850207 0.001413721 5 1 -0.000349552 0.000370746 -0.001019804 6 1 0.000461396 -0.000176140 0.000128968 7 1 0.000510895 -0.000446744 -0.000100178 8 1 -0.000578989 0.001163992 -0.000055745 9 6 -0.000690711 -0.000098037 -0.000282061 10 8 -0.000153636 0.000123498 0.000144190 11 8 -0.000021185 -0.000277403 0.000113679 12 6 -0.000043277 -0.000034135 0.000015839 13 1 -0.000038950 0.000092271 0.000072009 14 1 -0.000005244 0.000004267 -0.000003735 15 1 0.000018539 0.000021381 -0.000026954 16 6 -0.000179558 0.001016000 0.000543753 17 8 0.000295774 -0.000208665 -0.000122230 18 8 -0.000051326 -0.001856745 0.001328891 19 6 0.000343487 0.000743439 -0.001404679 20 1 0.000101127 0.000257509 -0.000088813 21 1 0.000724997 -0.000803338 -0.000251202 22 1 -0.000203351 0.000501220 0.000496724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850207 RMS 0.000762736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002141364 RMS 0.000681674 Search for a saddle point. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.29942 -0.00033 0.00026 0.00206 0.00702 Eigenvalues --- 0.01382 0.01452 0.01619 0.01875 0.02740 Eigenvalues --- 0.03273 0.04720 0.05051 0.05894 0.06007 Eigenvalues --- 0.06036 0.06051 0.06066 0.08613 0.09403 Eigenvalues --- 0.09847 0.10117 0.10549 0.11273 0.11318 Eigenvalues --- 0.11804 0.13027 0.13257 0.14261 0.14285 Eigenvalues --- 0.14574 0.14904 0.14973 0.15340 0.17217 Eigenvalues --- 0.17971 0.19707 0.21547 0.21888 0.25879 Eigenvalues --- 0.25931 0.26228 0.26262 0.26503 0.26703 Eigenvalues --- 0.26754 0.27682 0.27705 0.28479 0.35934 Eigenvalues --- 0.36233 0.37745 0.38977 0.41086 0.50640 Eigenvalues --- 0.50962 0.72363 0.80577 0.90864 0.91189 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42965 0.41871 -0.30491 0.27621 -0.23113 D1 A3 D13 A12 A2 1 -0.22016 -0.21700 -0.20932 -0.18932 -0.18886 RFO step: Lambda0=1.339658249D-05 Lambda=-4.84864457D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08974621 RMS(Int)= 0.04437056 Iteration 2 RMS(Cart)= 0.07467112 RMS(Int)= 0.00918795 Iteration 3 RMS(Cart)= 0.01388517 RMS(Int)= 0.00022477 Iteration 4 RMS(Cart)= 0.00027879 RMS(Int)= 0.00007681 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69029 -0.00001 0.00000 0.00304 0.00304 2.69333 R2 2.62062 0.00191 0.00000 0.00062 0.00062 2.62124 R3 2.03136 0.00034 0.00000 0.00254 0.00254 2.03390 R4 2.07210 -0.00020 0.00000 -0.00430 -0.00430 2.06780 R5 2.80192 0.00038 0.00000 0.00197 0.00197 2.80389 R6 2.69046 0.00045 0.00000 -0.00028 -0.00028 2.69018 R7 2.07122 0.00011 0.00000 0.00015 0.00015 2.07137 R8 2.80321 0.00081 0.00000 0.00075 0.00075 2.80397 R9 2.03687 -0.00016 0.00000 -0.00088 -0.00088 2.03599 R10 2.28868 -0.00022 0.00000 -0.00101 -0.00101 2.28767 R11 2.59964 0.00023 0.00000 0.00153 0.00153 2.60117 R12 2.74986 -0.00006 0.00000 -0.00102 -0.00102 2.74884 R13 2.07247 -0.00004 0.00000 0.00026 0.00026 2.07273 R14 2.06841 0.00000 0.00000 -0.00102 -0.00102 2.06739 R15 2.06908 0.00001 0.00000 0.00365 0.00365 2.07273 R16 2.28545 -0.00004 0.00000 -0.00053 -0.00053 2.28493 R17 2.60133 0.00087 0.00000 0.00183 0.00183 2.60316 R18 2.74867 -0.00031 0.00000 -0.00366 -0.00366 2.74501 R19 2.06956 -0.00018 0.00000 -0.00023 -0.00023 2.06934 R20 2.06774 0.00063 0.00000 0.00100 0.00100 2.06874 R21 2.06774 0.00032 0.00000 0.00270 0.00270 2.07045 A1 1.81097 0.00214 0.00000 0.00418 0.00414 1.81511 A2 2.21151 -0.00206 0.00000 -0.01983 -0.01985 2.19166 A3 2.25590 -0.00012 0.00000 0.01398 0.01392 2.26981 A4 2.09044 0.00041 0.00000 0.01177 0.01177 2.10221 A5 2.18155 -0.00061 0.00000 -0.01427 -0.01427 2.16728 A6 1.95854 0.00008 0.00000 0.00386 0.00386 1.96240 A7 2.12520 0.00087 0.00000 0.00439 0.00438 2.12958 A8 2.10071 -0.00054 0.00000 -0.00517 -0.00518 2.09553 A9 1.99999 -0.00055 0.00000 -0.00073 -0.00073 1.99926 A10 1.80141 0.00109 0.00000 -0.00064 -0.00075 1.80065 A11 2.28037 -0.00161 0.00000 -0.01536 -0.01550 2.26487 A12 2.19386 0.00068 0.00000 0.01917 0.01909 2.21295 A13 2.22393 0.00005 0.00000 0.00229 0.00229 2.22622 A14 1.92267 0.00002 0.00000 -0.00250 -0.00250 1.92017 A15 2.13501 -0.00007 0.00000 0.00021 0.00021 2.13522 A16 2.03241 0.00026 0.00000 0.01050 0.01050 2.04291 A17 1.88242 -0.00010 0.00000 -0.03274 -0.03268 1.84974 A18 1.79150 0.00000 0.00000 0.01262 0.01256 1.80406 A19 1.93193 -0.00001 0.00000 0.02084 0.02082 1.95274 A20 1.95253 -0.00001 0.00000 0.00389 0.00393 1.95646 A21 1.94141 0.00008 0.00000 0.00172 0.00180 1.94322 A22 1.95730 0.00003 0.00000 -0.00629 -0.00644 1.95086 A23 2.26447 0.00021 0.00000 0.00275 0.00274 2.26721 A24 1.88515 0.00044 0.00000 -0.00009 -0.00010 1.88505 A25 2.13355 -0.00065 0.00000 -0.00261 -0.00262 2.13092 A26 2.03418 0.00199 0.00000 0.01222 0.01222 2.04640 A27 1.88843 -0.00027 0.00000 -0.00632 -0.00632 1.88212 A28 1.78392 0.00165 0.00000 0.01459 0.01460 1.79852 A29 1.93816 -0.00122 0.00000 -0.00538 -0.00538 1.93277 A30 1.95639 -0.00039 0.00000 -0.00764 -0.00762 1.94877 A31 1.93380 0.00034 0.00000 0.00513 0.00512 1.93892 A32 1.95708 -0.00008 0.00000 -0.00035 -0.00035 1.95673 D1 -2.39605 0.00070 0.00000 0.02260 0.02249 -2.37357 D2 1.11585 0.00106 0.00000 0.01693 0.01681 1.13266 D3 0.64789 0.00030 0.00000 0.00694 0.00706 0.65495 D4 -2.12338 0.00066 0.00000 0.00127 0.00138 -2.12200 D5 0.36511 0.00081 0.00000 0.01169 0.01142 0.37653 D6 -2.64769 -0.00061 0.00000 -0.01704 -0.01698 -2.66467 D7 -2.67538 0.00137 0.00000 0.03057 0.03050 -2.64488 D8 0.59500 -0.00005 0.00000 0.00183 0.00211 0.59711 D9 -2.81120 -0.00017 0.00000 -0.02402 -0.02402 -2.83521 D10 0.39017 -0.00013 0.00000 -0.02395 -0.02395 0.36622 D11 0.67659 0.00010 0.00000 -0.03115 -0.03115 0.64545 D12 -2.40523 0.00014 0.00000 -0.03108 -0.03108 -2.43631 D13 1.05316 -0.00051 0.00000 -0.03028 -0.03046 1.02270 D14 -2.20870 0.00059 0.00000 -0.00673 -0.00654 -2.21524 D15 -2.46490 -0.00132 0.00000 -0.03527 -0.03545 -2.50035 D16 0.55642 -0.00022 0.00000 -0.01171 -0.01153 0.54489 D17 0.32947 0.00026 0.00000 -0.09889 -0.09890 0.23056 D18 -2.81893 0.00038 0.00000 -0.09015 -0.09015 -2.90908 D19 3.12016 -0.00020 0.00000 -0.10239 -0.10239 3.01777 D20 -0.02824 -0.00009 0.00000 -0.09365 -0.09364 -0.12188 D21 -3.03011 0.00004 0.00000 -0.00973 -0.00973 -3.03984 D22 0.16765 0.00008 0.00000 -0.00976 -0.00976 0.15790 D23 1.36446 0.00011 0.00000 0.42548 0.42544 1.78990 D24 -2.85481 0.00005 0.00000 0.42203 0.42188 -2.43293 D25 -0.76307 0.00008 0.00000 0.43169 0.43188 -0.33119 D26 -3.07323 -0.00002 0.00000 -0.00491 -0.00490 -3.07813 D27 0.06218 0.00009 0.00000 0.00306 0.00305 0.06523 D28 1.38451 -0.00028 0.00000 0.03739 0.03741 1.42192 D29 -2.83152 -0.00003 0.00000 0.03321 0.03320 -2.79832 D30 -0.74138 0.00024 0.00000 0.03854 0.03853 -0.70286 Item Value Threshold Converged? Maximum Force 0.002141 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.702758 0.001800 NO RMS Displacement 0.163740 0.001200 NO Predicted change in Energy=-3.703597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714868 2.196874 0.291145 2 6 0 -1.638688 1.450560 -0.920692 3 6 0 0.088139 0.935620 0.197095 4 6 0 -0.777229 1.593517 1.116278 5 1 0 -2.296544 3.089966 0.440950 6 1 0 -1.630610 1.962608 -1.887691 7 1 0 0.626847 1.481203 -0.586237 8 1 0 -0.742814 1.532922 2.191422 9 6 0 -2.004939 0.017814 -1.041611 10 8 0 -1.702251 -0.748839 -1.928250 11 8 0 -2.837366 -0.344667 -0.007021 12 6 0 -3.187396 -1.752622 0.098175 13 1 0 -2.568793 -2.157901 0.908199 14 1 0 -4.248734 -1.730275 0.362627 15 1 0 -3.013747 -2.288486 -0.842971 16 6 0 0.669586 -0.385960 0.539138 17 8 0 0.377140 -1.156461 1.423899 18 8 0 1.680426 -0.651547 -0.358226 19 6 0 2.338344 -1.942569 -0.256013 20 1 0 1.711631 -2.679934 -0.768503 21 1 0 3.284174 -1.780350 -0.782819 22 1 0 2.492587 -2.217437 0.793305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425249 0.000000 3 C 2.202371 2.120505 0.000000 4 C 1.387101 2.216257 1.423583 0.000000 5 H 1.076292 2.230358 3.222947 2.236906 0.000000 6 H 2.193013 1.094233 2.890525 3.144569 2.671512 7 H 2.601079 2.290295 1.096119 2.209661 3.491339 8 H 2.235346 3.239541 2.241560 1.077400 2.811159 9 C 2.570735 1.483752 2.599564 2.940510 3.423615 10 O 3.688238 2.420035 3.249614 3.951133 4.550024 11 O 2.794339 2.344026 3.199902 3.043439 3.505691 12 C 4.219490 3.700940 4.238580 4.247598 4.935765 13 H 4.480402 4.151014 4.139423 4.162467 5.275656 14 H 4.674194 4.310099 5.093413 4.864867 5.201145 15 H 4.805388 3.984632 4.593287 4.889849 5.575893 16 C 3.523939 3.291206 1.483795 2.518867 4.570517 17 O 4.111506 4.044407 2.442411 2.998262 5.113406 18 O 4.479197 3.968846 2.315785 3.640679 5.518505 19 C 5.819183 5.269906 3.681399 4.908552 6.877089 20 H 6.053677 5.320600 4.079257 5.292373 7.128815 21 H 6.477818 5.890022 4.307129 5.611108 7.507463 22 H 6.118903 5.784412 4.009814 5.031837 7.157406 6 7 8 9 10 6 H 0.000000 7 H 2.649839 0.000000 8 H 4.196662 3.097424 0.000000 9 C 2.153647 3.045516 3.786953 0.000000 10 O 2.712696 3.492676 4.806106 1.210581 0.000000 11 O 3.211961 3.958543 3.570104 1.376482 2.267810 12 C 4.491122 5.047227 4.599181 2.414904 2.705482 13 H 5.067127 5.068386 4.313123 2.975471 3.283564 14 H 5.055283 5.914831 5.126834 3.172116 3.563132 15 H 4.590894 5.246942 5.382178 2.525108 2.295292 16 C 4.086095 2.180503 2.899487 3.132871 3.441700 17 O 4.972553 3.325699 3.012668 3.623805 3.965719 18 O 4.487319 2.389695 4.140616 3.807489 3.730543 19 C 5.802187 3.841938 5.250001 4.829531 4.532966 20 H 5.828924 4.304073 5.703825 4.600579 4.090078 21 H 6.275793 4.211622 6.003375 5.592412 5.219240 22 H 6.454554 4.366241 5.146625 5.347055 5.211555 11 12 13 14 15 11 O 0.000000 12 C 1.454622 0.000000 13 H 2.048799 1.096841 0.000000 14 H 2.012091 1.094016 1.817337 0.000000 15 H 2.123289 1.096841 1.811528 1.813907 0.000000 16 C 3.549465 4.115644 3.709862 5.101785 4.369986 17 O 3.611037 3.849529 3.153942 4.780614 4.233001 18 O 4.541802 5.011623 4.682819 6.069450 4.994978 19 C 5.422477 5.540337 5.047945 6.619470 5.395281 20 H 5.169788 5.060782 4.626649 6.140624 4.742149 21 H 6.335321 6.531320 6.104040 7.619662 6.318673 22 H 5.705803 5.741208 5.063034 6.772608 5.744751 16 17 18 19 20 16 C 0.000000 17 O 1.209132 0.000000 18 O 1.377532 2.264831 0.000000 19 C 2.416619 2.699332 1.452598 0.000000 20 H 2.838680 2.984706 2.069699 1.095045 0.000000 21 H 3.244682 3.702659 2.006609 1.094730 1.811725 22 H 2.596583 2.449170 2.106570 1.095633 1.806389 21 22 21 H 0.000000 22 H 1.817091 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 -1.695129 1.967873 0.097683 2 6 0 -1.500021 1.024219 -0.952454 3 6 0 0.405098 1.326989 -0.071888 4 6 0 -0.530412 1.882524 0.846148 5 1 0 -2.522278 2.651658 0.179327 6 1 0 -1.762526 1.279850 -1.983516 7 1 0 0.647699 1.816621 -1.022090 8 1 0 -0.367262 2.082100 1.892256 9 6 0 -1.378699 -0.439993 -0.745368 10 8 0 -0.931024 -1.259538 -1.515718 11 8 0 -1.931695 -0.792104 0.464970 12 6 0 -1.780140 -2.176892 0.883677 13 1 0 -0.981964 -2.179297 1.635986 14 1 0 -2.755137 -2.418117 1.317339 15 1 0 -1.535871 -2.834536 0.040529 16 6 0 1.425355 0.358902 0.400901 17 8 0 1.498910 -0.240910 1.448189 18 8 0 2.368836 0.215437 -0.592506 19 6 0 3.425897 -0.755858 -0.370586 20 1 0 3.031224 -1.745136 -0.624922 21 1 0 4.204157 -0.438785 -1.072163 22 1 0 3.770048 -0.724021 0.669105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638837 0.7343481 0.6153200 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 428.3984071778 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.014908 -0.001232 0.009760 Ang= 2.05 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) = -0.150362386317 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9962 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 -0.001573520 0.000608580 -0.003649177 2 6 -0.000591156 -0.000222686 0.001889484 3 6 -0.001116480 0.000388412 0.001779623 4 6 0.002113286 -0.000691222 -0.000298853 5 1 0.000219570 -0.000212805 0.000466227 6 1 -0.000530445 0.000487444 -0.000118694 7 1 0.000273970 -0.000671640 -0.000057879 8 1 0.000296576 -0.000527121 -0.000000685 9 6 0.000601854 0.000764471 0.000491305 10 8 0.000218264 -0.000161863 -0.000294730 11 8 0.001063536 -0.000076118 -0.000639939 12 6 -0.000575425 0.000288035 0.000569219 13 1 -0.000094086 -0.000035793 -0.000392869 14 1 -0.000290288 -0.000771698 0.000147367 15 1 -0.000036392 0.000429603 0.000086625 16 6 0.000412193 -0.000051983 0.000026298 17 8 -0.000198604 0.000020138 -0.000049077 18 8 0.000386134 0.000587689 -0.000123511 19 6 -0.000565427 -0.000361959 0.000063616 20 1 0.000021510 -0.000194341 0.000180865 21 1 0.000020067 0.000336330 0.000088959 22 1 -0.000055139 0.000068526 -0.000164174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003649177 RMS 0.000754467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410426 RMS 0.000644726 Search for a saddle point. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.29891 0.00017 0.00060 0.00204 0.00703 Eigenvalues --- 0.01384 0.01458 0.01619 0.01875 0.02743 Eigenvalues --- 0.03275 0.04723 0.05052 0.05910 0.06008 Eigenvalues --- 0.06040 0.06051 0.06073 0.08614 0.09419 Eigenvalues --- 0.09837 0.10121 0.10551 0.11275 0.11320 Eigenvalues --- 0.11821 0.13033 0.13259 0.14261 0.14291 Eigenvalues --- 0.14578 0.14912 0.14977 0.15345 0.17217 Eigenvalues --- 0.17972 0.19711 0.21552 0.21888 0.25879 Eigenvalues --- 0.25931 0.26231 0.26263 0.26505 0.26704 Eigenvalues --- 0.26755 0.27682 0.27705 0.28479 0.35936 Eigenvalues --- 0.36235 0.37749 0.38978 0.41089 0.50643 Eigenvalues --- 0.50963 0.72364 0.80582 0.90864 0.91189 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42878 0.41960 -0.30353 0.27584 -0.23245 D1 A3 D13 A12 A2 1 -0.21835 -0.21557 -0.21158 -0.18911 -0.18888 RFO step: Lambda0=4.269484666D-05 Lambda=-3.35405690D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08666164 RMS(Int)= 0.00776854 Iteration 2 RMS(Cart)= 0.00852473 RMS(Int)= 0.00004853 Iteration 3 RMS(Cart)= 0.00007490 RMS(Int)= 0.00001152 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69333 -0.00186 0.00000 -0.00234 -0.00234 2.69100 R2 2.62124 0.00241 0.00000 0.00254 0.00254 2.62378 R3 2.03390 -0.00023 0.00000 -0.00136 -0.00136 2.03253 R4 2.06780 0.00033 0.00000 0.00318 0.00318 2.07098 R5 2.80389 -0.00064 0.00000 -0.00188 -0.00188 2.80201 R6 2.69018 -0.00168 0.00000 -0.00139 -0.00139 2.68880 R7 2.07137 -0.00016 0.00000 -0.00043 -0.00043 2.07093 R8 2.80397 -0.00035 0.00000 0.00194 0.00194 2.80590 R9 2.03599 0.00004 0.00000 -0.00014 -0.00014 2.03585 R10 2.28767 0.00037 0.00000 0.00080 0.00080 2.28847 R11 2.60117 -0.00017 0.00000 -0.00156 -0.00156 2.59961 R12 2.74884 0.00036 0.00000 0.00059 0.00059 2.74942 R13 2.07273 -0.00033 0.00000 -0.00079 -0.00079 2.07194 R14 2.06739 0.00030 0.00000 0.00055 0.00055 2.06794 R15 2.07273 -0.00029 0.00000 -0.00192 -0.00192 2.07081 R16 2.28493 0.00000 0.00000 -0.00019 -0.00019 2.28474 R17 2.60316 -0.00026 0.00000 -0.00002 -0.00002 2.60314 R18 2.74501 -0.00012 0.00000 0.00051 0.00051 2.74552 R19 2.06934 0.00003 0.00000 -0.00019 -0.00019 2.06914 R20 2.06874 0.00002 0.00000 0.00036 0.00036 2.06910 R21 2.07045 -0.00018 0.00000 -0.00052 -0.00052 2.06992 A1 1.81511 0.00092 0.00000 -0.00351 -0.00351 1.81160 A2 2.19166 -0.00003 0.00000 0.00812 0.00812 2.19978 A3 2.26981 -0.00086 0.00000 -0.00411 -0.00411 2.26570 A4 2.10221 -0.00105 0.00000 -0.00880 -0.00880 2.09342 A5 2.16728 0.00129 0.00000 0.00994 0.00993 2.17721 A6 1.96240 -0.00018 0.00000 -0.00284 -0.00285 1.95955 A7 2.12958 0.00097 0.00000 0.00562 0.00560 2.13518 A8 2.09553 -0.00063 0.00000 -0.00228 -0.00228 2.09325 A9 1.99926 -0.00038 0.00000 -0.00604 -0.00604 1.99322 A10 1.80065 0.00199 0.00000 -0.00048 -0.00049 1.80016 A11 2.26487 -0.00045 0.00000 0.00484 0.00482 2.26969 A12 2.21295 -0.00160 0.00000 -0.00523 -0.00524 2.20771 A13 2.22622 -0.00027 0.00000 -0.00243 -0.00243 2.22378 A14 1.92017 0.00021 0.00000 0.00202 0.00202 1.92219 A15 2.13522 0.00006 0.00000 0.00035 0.00035 2.13557 A16 2.04291 0.00042 0.00000 -0.00376 -0.00376 2.03915 A17 1.84974 0.00012 0.00000 0.01562 0.01563 1.86536 A18 1.80406 0.00138 0.00000 -0.00161 -0.00163 1.80244 A19 1.95274 -0.00081 0.00000 -0.01235 -0.01234 1.94040 A20 1.95646 -0.00024 0.00000 -0.00235 -0.00237 1.95409 A21 1.94322 -0.00009 0.00000 -0.00137 -0.00134 1.94187 A22 1.95086 -0.00027 0.00000 0.00238 0.00235 1.95321 A23 2.26721 -0.00019 0.00000 -0.00065 -0.00065 2.26655 A24 1.88505 0.00006 0.00000 0.00064 0.00064 1.88569 A25 2.13092 0.00013 0.00000 0.00002 0.00001 2.13094 A26 2.04640 -0.00096 0.00000 -0.00359 -0.00359 2.04281 A27 1.88212 0.00043 0.00000 0.00471 0.00471 1.88683 A28 1.79852 -0.00049 0.00000 -0.00365 -0.00366 1.79486 A29 1.93277 -0.00012 0.00000 -0.00184 -0.00184 1.93094 A30 1.94877 0.00024 0.00000 0.00348 0.00348 1.95225 A31 1.93892 -0.00012 0.00000 -0.00207 -0.00207 1.93685 A32 1.95673 0.00004 0.00000 -0.00051 -0.00052 1.95621 D1 -2.37357 -0.00057 0.00000 -0.00456 -0.00457 -2.37814 D2 1.13266 -0.00070 0.00000 0.00201 0.00200 1.13466 D3 0.65495 -0.00038 0.00000 -0.00070 -0.00069 0.65427 D4 -2.12200 -0.00051 0.00000 0.00587 0.00588 -2.11612 D5 0.37653 -0.00060 0.00000 -0.01103 -0.01106 0.36548 D6 -2.66467 0.00008 0.00000 -0.00142 -0.00141 -2.66608 D7 -2.64488 -0.00088 0.00000 -0.01626 -0.01626 -2.66114 D8 0.59711 -0.00020 0.00000 -0.00665 -0.00662 0.59049 D9 -2.83521 -0.00020 0.00000 0.00487 0.00486 -2.83035 D10 0.36622 -0.00004 0.00000 0.00589 0.00589 0.37210 D11 0.64545 -0.00013 0.00000 0.01235 0.01235 0.65780 D12 -2.43631 0.00003 0.00000 0.01338 0.01338 -2.42293 D13 1.02270 0.00044 0.00000 0.02221 0.02221 1.04490 D14 -2.21524 -0.00013 0.00000 0.01376 0.01379 -2.20146 D15 -2.50035 0.00023 0.00000 0.01248 0.01245 -2.48790 D16 0.54489 -0.00033 0.00000 0.00403 0.00404 0.54893 D17 0.23056 0.00011 0.00000 0.08841 0.08839 0.31896 D18 -2.90908 0.00002 0.00000 0.08537 0.08536 -2.82372 D19 3.01777 0.00021 0.00000 0.08175 0.08177 3.09954 D20 -0.12188 0.00012 0.00000 0.07872 0.07874 -0.04314 D21 -3.03984 -0.00065 0.00000 -0.01349 -0.01349 -3.05333 D22 0.15790 -0.00049 0.00000 -0.01241 -0.01241 0.14548 D23 1.78990 -0.00054 0.00000 -0.19812 -0.19816 1.59174 D24 -2.43293 -0.00014 0.00000 -0.19490 -0.19491 -2.62785 D25 -0.33119 -0.00004 0.00000 -0.19935 -0.19931 -0.53050 D26 -3.07813 0.00013 0.00000 0.00086 0.00086 -3.07727 D27 0.06523 0.00005 0.00000 -0.00189 -0.00189 0.06334 D28 1.42192 -0.00004 0.00000 -0.03464 -0.03464 1.38728 D29 -2.79832 0.00019 0.00000 -0.03041 -0.03042 -2.82874 D30 -0.70286 -0.00010 0.00000 -0.03400 -0.03399 -0.73685 Item Value Threshold Converged? Maximum Force 0.002410 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.401825 0.001800 NO RMS Displacement 0.088686 0.001200 NO Predicted change in Energy=-1.717015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709260 2.204635 0.288639 2 6 0 -1.649734 1.450458 -0.917798 3 6 0 0.082821 0.929648 0.172606 4 6 0 -0.757492 1.604113 1.101837 5 1 0 -2.288804 3.096315 0.449537 6 1 0 -1.660706 1.964715 -1.885500 7 1 0 0.626516 1.459387 -0.617806 8 1 0 -0.700420 1.546779 2.176120 9 6 0 -2.015235 0.018502 -1.038145 10 8 0 -1.715573 -0.744967 -1.929126 11 8 0 -2.841901 -0.347934 -0.001431 12 6 0 -3.199860 -1.755359 0.087171 13 1 0 -2.452316 -2.234033 0.730751 14 1 0 -4.189012 -1.734052 0.554752 15 1 0 -3.226384 -2.220287 -0.904780 16 6 0 0.648534 -0.399880 0.514675 17 8 0 0.303535 -1.195356 1.357264 18 8 0 1.713855 -0.639155 -0.325211 19 6 0 2.365606 -1.932813 -0.213424 20 1 0 1.757787 -2.667703 -0.751374 21 1 0 3.329302 -1.762976 -0.704647 22 1 0 2.483638 -2.216001 0.838088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424014 0.000000 3 C 2.202410 2.112337 0.000000 4 C 1.388445 2.213285 1.422849 0.000000 5 H 1.075571 2.233128 3.224242 2.235414 0.000000 6 H 2.187875 1.095915 2.889126 3.141658 2.669723 7 H 2.613979 2.295950 1.095891 2.212147 3.509678 8 H 2.239000 3.237716 2.237943 1.077325 2.811604 9 C 2.575491 1.482758 2.588038 2.945438 3.429427 10 O 3.690348 2.418059 3.233548 3.952573 4.554347 11 O 2.807601 2.344185 3.196326 3.061446 3.517405 12 C 4.236039 3.700015 4.241763 4.275601 4.949755 13 H 4.522098 4.115498 4.092349 4.212066 5.340264 14 H 4.661892 4.330986 5.048751 4.818504 5.191753 15 H 4.827613 3.995042 4.694005 4.974734 5.565921 16 C 3.520480 3.279903 1.484819 2.517470 4.566790 17 O 4.093072 3.998936 2.442902 3.004671 5.095354 18 O 4.492401 4.003919 2.317161 3.629914 5.529489 19 C 5.828814 5.297699 3.681550 4.898316 6.884415 20 H 6.069738 5.347723 4.074333 5.292395 7.144298 21 H 6.489658 5.929788 4.308067 5.594869 7.517178 22 H 6.117541 5.797483 4.012717 5.016747 7.151774 6 7 8 9 10 6 H 0.000000 7 H 2.663417 0.000000 8 H 4.194470 3.094256 0.000000 9 C 2.152080 3.038368 3.794189 0.000000 10 O 2.710589 3.473344 4.809957 1.211004 0.000000 11 O 3.208315 3.959324 3.594108 1.375656 2.267655 12 C 4.483233 5.047052 4.638429 2.411691 2.699899 13 H 5.010080 4.993912 4.410530 2.897231 3.136089 14 H 5.101768 5.895952 5.055983 3.214665 3.642230 15 H 4.574648 5.335465 5.482995 2.548891 2.346999 16 C 4.084696 2.177125 2.893019 3.111585 3.417639 17 O 4.935566 3.324586 3.032781 3.547976 3.883298 18 O 4.538977 2.381554 4.106542 3.853167 3.787442 19 C 5.847885 3.833403 5.217087 4.866165 4.583736 20 H 5.867848 4.281412 5.689892 4.640435 4.141044 21 H 6.339580 4.206687 5.957513 5.643489 5.290223 22 H 6.486286 4.367723 5.107550 5.362193 5.239732 11 12 13 14 15 11 O 0.000000 12 C 1.454933 0.000000 13 H 2.060397 1.096423 0.000000 14 H 2.011310 1.094307 1.815783 0.000000 15 H 2.114136 1.095823 1.809511 1.814748 0.000000 16 C 3.528768 4.102465 3.609166 5.018314 4.510402 17 O 3.529582 3.768357 3.010994 4.595346 4.315977 18 O 4.576522 5.055745 4.584285 6.067699 5.219371 19 C 5.447469 5.576402 4.918798 6.602471 5.641894 20 H 5.205850 5.110166 4.484388 6.159715 5.006563 21 H 6.370291 6.577004 5.975732 7.623121 6.574664 22 H 5.705772 5.751366 4.937154 6.696029 5.970088 16 17 18 19 20 16 C 0.000000 17 O 1.209033 0.000000 18 O 1.377523 2.264747 0.000000 19 C 2.414197 2.695002 1.452868 0.000000 20 H 2.824243 2.954490 2.073295 1.094942 0.000000 21 H 3.245196 3.705257 2.004149 1.094922 1.813939 22 H 2.602018 2.462540 2.105296 1.095356 1.804795 21 22 21 H 0.000000 22 H 1.816704 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 -1.676523 1.987728 0.135342 2 6 0 -1.500514 1.052096 -0.923633 3 6 0 0.411664 1.317306 -0.066192 4 6 0 -0.500481 1.885616 0.866285 5 1 0 -2.495933 2.676283 0.241708 6 1 0 -1.781256 1.325188 -1.947173 7 1 0 0.665288 1.808961 -1.012198 8 1 0 -0.314980 2.073781 1.910705 9 6 0 -1.387061 -0.415428 -0.744545 10 8 0 -0.949328 -1.221477 -1.535244 11 8 0 -1.933944 -0.788993 0.461190 12 6 0 -1.799444 -2.187793 0.838148 13 1 0 -0.872941 -2.273498 1.418139 14 1 0 -2.685890 -2.368408 1.453860 15 1 0 -1.776436 -2.835461 -0.045495 16 6 0 1.414548 0.322240 0.390706 17 8 0 1.440061 -0.345881 1.398041 18 8 0 2.404735 0.245278 -0.563850 19 6 0 3.452393 -0.738571 -0.351060 20 1 0 3.065915 -1.717777 -0.652206 21 1 0 4.249805 -0.392727 -1.016929 22 1 0 3.766749 -0.746920 0.698185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2720696 0.7347577 0.6121276 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 428.5611560198 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.010835 0.000745 0.003303 Ang= -1.30 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) = -0.150548841625 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9962 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 0.000310156 -0.000291959 0.000153727 2 6 0.000010054 0.000159857 0.000025462 3 6 -0.000048811 -0.000123329 0.000100804 4 6 -0.000182263 0.000146557 -0.000320323 5 1 0.000019192 0.000005822 0.000006264 6 1 -0.000020825 0.000001522 0.000033059 7 1 0.000032761 0.000046566 -0.000038901 8 1 -0.000049990 0.000026104 -0.000005171 9 6 0.000061873 -0.000070227 0.000156269 10 8 0.000022194 0.000001652 -0.000048656 11 8 -0.000269799 0.000066368 -0.000049037 12 6 0.000148300 -0.000042323 0.000073241 13 1 0.000019222 -0.000032948 -0.000066318 14 1 0.000069531 0.000125418 0.000034119 15 1 -0.000073179 -0.000112127 -0.000063626 16 6 -0.000031813 -0.000010601 0.000023559 17 8 0.000004903 -0.000004961 -0.000027463 18 8 0.000088704 0.000136739 0.000006201 19 6 -0.000107085 -0.000074472 -0.000002552 20 1 0.000030417 -0.000013211 0.000031505 21 1 -0.000016075 0.000027766 0.000007666 22 1 -0.000017467 0.000031787 -0.000029830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320323 RMS 0.000100920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434180 RMS 0.000078699 Search for a saddle point. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.29876 0.00015 0.00036 0.00207 0.00708 Eigenvalues --- 0.01382 0.01463 0.01618 0.01875 0.02746 Eigenvalues --- 0.03275 0.04724 0.05053 0.05911 0.06008 Eigenvalues --- 0.06040 0.06051 0.06073 0.08613 0.09419 Eigenvalues --- 0.09843 0.10117 0.10551 0.11276 0.11321 Eigenvalues --- 0.11828 0.13035 0.13261 0.14265 0.14293 Eigenvalues --- 0.14579 0.14914 0.14982 0.15343 0.17217 Eigenvalues --- 0.17972 0.19711 0.21552 0.21888 0.25879 Eigenvalues --- 0.25932 0.26234 0.26263 0.26505 0.26705 Eigenvalues --- 0.26755 0.27682 0.27705 0.28479 0.35936 Eigenvalues --- 0.36235 0.37749 0.38978 0.41089 0.50643 Eigenvalues --- 0.50963 0.72363 0.80580 0.90864 0.91189 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42899 0.41942 -0.30389 0.27588 -0.23229 D1 A3 D13 A2 A12 1 -0.21874 -0.21574 -0.21143 -0.18916 -0.18874 RFO step: Lambda0=1.074150358D-08 Lambda=-1.41854827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08301913 RMS(Int)= 0.02765110 Iteration 2 RMS(Cart)= 0.05391858 RMS(Int)= 0.00360304 Iteration 3 RMS(Cart)= 0.00371526 RMS(Int)= 0.00002787 Iteration 4 RMS(Cart)= 0.00001077 RMS(Int)= 0.00002678 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69100 -0.00013 0.00000 -0.00007 -0.00007 2.69093 R2 2.62378 -0.00043 0.00000 -0.00425 -0.00425 2.61953 R3 2.03253 0.00000 0.00000 0.00065 0.00065 2.03318 R4 2.07098 -0.00003 0.00000 -0.00185 -0.00185 2.06913 R5 2.80201 0.00006 0.00000 0.00229 0.00229 2.80429 R6 2.68880 -0.00009 0.00000 0.00055 0.00055 2.68934 R7 2.07093 0.00007 0.00000 0.00133 0.00133 2.07226 R8 2.80590 -0.00010 0.00000 -0.00112 -0.00112 2.80478 R9 2.03585 -0.00001 0.00000 -0.00025 -0.00025 2.03560 R10 2.28847 0.00004 0.00000 -0.00027 -0.00027 2.28820 R11 2.59961 0.00001 0.00000 0.00019 0.00019 2.59980 R12 2.74942 0.00002 0.00000 0.00056 0.00056 2.74998 R13 2.07194 -0.00001 0.00000 0.00089 0.00089 2.07283 R14 2.06794 -0.00005 0.00000 0.00056 0.00056 2.06850 R15 2.07081 0.00011 0.00000 -0.00180 -0.00180 2.06900 R16 2.28474 -0.00002 0.00000 0.00010 0.00010 2.28484 R17 2.60314 -0.00004 0.00000 0.00073 0.00073 2.60387 R18 2.74552 -0.00002 0.00000 0.00007 0.00007 2.74559 R19 2.06914 -0.00002 0.00000 -0.00018 -0.00018 2.06897 R20 2.06910 -0.00001 0.00000 0.00003 0.00003 2.06913 R21 2.06992 -0.00004 0.00000 -0.00088 -0.00088 2.06904 A1 1.81160 0.00009 0.00000 0.00168 0.00168 1.81328 A2 2.19978 -0.00003 0.00000 -0.00194 -0.00194 2.19784 A3 2.26570 -0.00005 0.00000 0.00029 0.00029 2.26599 A4 2.09342 0.00000 0.00000 0.00323 0.00323 2.09664 A5 2.17721 -0.00005 0.00000 -0.00593 -0.00593 2.17128 A6 1.95955 0.00005 0.00000 0.00418 0.00418 1.96373 A7 2.13518 -0.00003 0.00000 -0.00563 -0.00563 2.12955 A8 2.09325 0.00001 0.00000 0.00469 0.00469 2.09793 A9 1.99322 0.00002 0.00000 0.00089 0.00089 1.99411 A10 1.80016 0.00009 0.00000 0.00031 0.00031 1.80047 A11 2.26969 -0.00010 0.00000 -0.00334 -0.00335 2.26634 A12 2.20771 0.00001 0.00000 0.00335 0.00335 2.21107 A13 2.22378 -0.00005 0.00000 -0.00134 -0.00134 2.22244 A14 1.92219 0.00001 0.00000 0.00177 0.00177 1.92396 A15 2.13557 0.00003 0.00000 -0.00011 -0.00011 2.13546 A16 2.03915 0.00005 0.00000 -0.00887 -0.00887 2.03028 A17 1.86536 0.00005 0.00000 0.02388 0.02391 1.88927 A18 1.80244 -0.00024 0.00000 -0.02024 -0.02026 1.78218 A19 1.94040 0.00017 0.00000 -0.00966 -0.00970 1.93070 A20 1.95409 0.00004 0.00000 -0.00151 -0.00144 1.95266 A21 1.94187 -0.00004 0.00000 -0.00030 -0.00029 1.94158 A22 1.95321 0.00002 0.00000 0.00711 0.00700 1.96021 A23 2.26655 0.00004 0.00000 0.00175 0.00175 2.26830 A24 1.88569 -0.00004 0.00000 -0.00007 -0.00008 1.88562 A25 2.13094 0.00000 0.00000 -0.00169 -0.00170 2.12924 A26 2.04281 -0.00021 0.00000 -0.00340 -0.00340 2.03941 A27 1.88683 0.00008 0.00000 0.00864 0.00865 1.89547 A28 1.79486 -0.00005 0.00000 -0.00260 -0.00260 1.79226 A29 1.93094 -0.00005 0.00000 -0.00623 -0.00623 1.92471 A30 1.95225 0.00001 0.00000 0.00058 0.00058 1.95283 A31 1.93685 -0.00001 0.00000 -0.00111 -0.00110 1.93575 A32 1.95621 0.00002 0.00000 0.00080 0.00079 1.95700 D1 -2.37814 -0.00006 0.00000 -0.00555 -0.00555 -2.38369 D2 1.13466 -0.00006 0.00000 -0.01150 -0.01150 1.12316 D3 0.65427 -0.00002 0.00000 -0.00525 -0.00525 0.64902 D4 -2.11612 -0.00002 0.00000 -0.01119 -0.01119 -2.12731 D5 0.36548 0.00003 0.00000 0.00377 0.00377 0.36925 D6 -2.66608 0.00004 0.00000 0.00035 0.00035 -2.66572 D7 -2.66114 -0.00002 0.00000 0.00364 0.00364 -2.65750 D8 0.59049 -0.00001 0.00000 0.00022 0.00022 0.59071 D9 -2.83035 0.00000 0.00000 0.01349 0.01349 -2.81686 D10 0.37210 -0.00004 0.00000 0.00739 0.00739 0.37950 D11 0.65780 0.00000 0.00000 0.00792 0.00792 0.66572 D12 -2.42293 -0.00004 0.00000 0.00182 0.00182 -2.42110 D13 1.04490 0.00003 0.00000 0.00650 0.00650 1.05141 D14 -2.20146 0.00002 0.00000 0.00921 0.00921 -2.19224 D15 -2.48790 0.00003 0.00000 0.00658 0.00658 -2.48132 D16 0.54893 0.00001 0.00000 0.00929 0.00929 0.55822 D17 0.31896 0.00004 0.00000 0.09917 0.09917 0.41813 D18 -2.82372 0.00003 0.00000 0.09242 0.09242 -2.73130 D19 3.09954 0.00002 0.00000 0.09775 0.09775 -3.08590 D20 -0.04314 0.00002 0.00000 0.09100 0.09100 0.04786 D21 -3.05333 0.00005 0.00000 0.05507 0.05508 -2.99826 D22 0.14548 0.00002 0.00000 0.04940 0.04940 0.19488 D23 1.59174 -0.00007 0.00000 -0.33532 -0.33526 1.25648 D24 -2.62785 -0.00012 0.00000 -0.33628 -0.33644 -2.96428 D25 -0.53050 -0.00015 0.00000 -0.34453 -0.34443 -0.87494 D26 -3.07727 0.00003 0.00000 -0.00093 -0.00093 -3.07820 D27 0.06334 0.00003 0.00000 -0.00704 -0.00703 0.05631 D28 1.38728 -0.00001 0.00000 -0.10677 -0.10677 1.28051 D29 -2.82874 0.00002 0.00000 -0.10362 -0.10363 -2.93237 D30 -0.73685 -0.00002 0.00000 -0.10713 -0.10711 -0.84396 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.532691 0.001800 NO RMS Displacement 0.128051 0.001200 NO Predicted change in Energy=-1.008524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708001 2.208836 0.277460 2 6 0 -1.655244 1.465071 -0.935693 3 6 0 0.065424 0.910253 0.160142 4 6 0 -0.772792 1.587027 1.090034 5 1 0 -2.274109 3.108847 0.442065 6 1 0 -1.657602 1.984692 -1.899477 7 1 0 0.625672 1.446731 -0.614992 8 1 0 -0.726448 1.521682 2.164246 9 6 0 -2.033650 0.035550 -1.059954 10 8 0 -1.731350 -0.729597 -1.948410 11 8 0 -2.868526 -0.327072 -0.028358 12 6 0 -3.174418 -1.745162 0.086282 13 1 0 -2.277322 -2.261817 0.448863 14 1 0 -3.975919 -1.747683 0.831766 15 1 0 -3.501990 -2.148120 -0.877596 16 6 0 0.605589 -0.434031 0.482711 17 8 0 0.187819 -1.277157 1.241981 18 8 0 1.745494 -0.626962 -0.266974 19 6 0 2.389799 -1.924743 -0.159401 20 1 0 1.782847 -2.661520 -0.695558 21 1 0 3.354181 -1.755857 -0.649634 22 1 0 2.505440 -2.204933 0.892694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423977 0.000000 3 C 2.201163 2.114090 0.000000 4 C 1.386196 2.212954 1.423140 0.000000 5 H 1.075915 2.232311 3.222842 2.233776 0.000000 6 H 2.189026 1.094938 2.892277 3.142961 2.669574 7 H 2.612146 2.303424 1.096594 2.209637 3.505528 8 H 2.235081 3.236586 2.239942 1.077195 2.807178 9 C 2.572527 1.483969 2.580669 2.935863 3.429146 10 O 3.686385 2.418254 3.219238 3.939254 4.554406 11 O 2.805561 2.346718 3.189760 3.050684 3.518546 12 C 4.221496 3.695662 4.189661 4.228334 4.949600 13 H 4.510016 4.024136 3.953966 4.181903 5.370670 14 H 4.593991 4.339497 4.883458 4.631093 5.160806 15 H 4.851352 4.058201 4.812171 5.027068 5.557419 16 C 3.518462 3.275641 1.484227 2.520604 4.565774 17 O 4.083697 3.957141 2.443383 3.024799 5.092935 18 O 4.501643 4.048309 2.316915 3.617316 5.533192 19 C 5.836890 5.334401 3.679949 4.888311 6.888456 20 H 6.070679 5.376512 4.054544 5.269703 7.144943 21 H 6.496460 5.962428 4.310430 5.588669 7.518963 22 H 6.132940 5.841509 4.024264 5.016443 7.161244 6 7 8 9 10 6 H 0.000000 7 H 2.674443 0.000000 8 H 4.194671 3.091603 0.000000 9 C 2.155312 3.043258 3.783230 0.000000 10 O 2.715732 3.474185 4.795000 1.210863 0.000000 11 O 3.211180 3.962315 3.579651 1.375755 2.267553 12 C 4.489519 5.012051 4.580695 2.405440 2.693286 13 H 4.891993 4.828301 4.434255 2.759311 2.897016 14 H 5.173481 5.785502 4.798262 3.245140 3.715369 15 H 4.639628 5.479919 5.515785 2.637743 2.508788 16 C 4.080083 2.177756 2.902877 3.092880 3.385114 17 O 4.890194 3.325602 3.085443 3.457893 3.763193 18 O 4.589866 2.382293 4.078970 3.917866 3.863445 19 C 5.890076 3.832302 5.195014 4.921447 4.648956 20 H 5.905370 4.268872 5.654575 4.687496 4.201374 21 H 6.377444 4.207438 5.942367 5.692647 5.348145 22 H 6.533001 4.375077 5.094075 5.425490 5.310262 11 12 13 14 15 11 O 0.000000 12 C 1.455229 0.000000 13 H 2.078582 1.096895 0.000000 14 H 1.996064 1.094603 1.815539 0.000000 15 H 2.106822 1.094870 1.808932 1.818482 0.000000 16 C 3.513134 4.020532 3.413667 4.778885 4.654111 17 O 3.443496 3.585987 2.770471 4.210272 4.343486 18 O 4.629909 5.057737 4.400934 5.932775 5.497534 19 C 5.497245 5.572532 4.718646 6.444853 5.939603 20 H 5.246911 5.101515 4.237266 6.027537 5.312835 21 H 6.414788 6.569954 5.759906 7.478301 6.871166 22 H 5.766647 5.755213 4.803648 6.497754 6.263096 16 17 18 19 20 16 C 0.000000 17 O 1.209084 0.000000 18 O 1.377909 2.264078 0.000000 19 C 2.412039 2.689229 1.452906 0.000000 20 H 2.781360 2.866117 2.079545 1.094850 0.000000 21 H 3.253336 3.719303 2.002176 1.094936 1.814229 22 H 2.629375 2.520741 2.100557 1.094890 1.803651 21 22 21 H 0.000000 22 H 1.816813 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 -1.680757 1.982086 0.189144 2 6 0 -1.515454 1.078837 -0.899216 3 6 0 0.401491 1.305154 -0.036965 4 6 0 -0.507234 1.847466 0.914583 5 1 0 -2.494591 2.674087 0.317204 6 1 0 -1.798839 1.381583 -1.912591 7 1 0 0.659493 1.834776 -0.961872 8 1 0 -0.323214 2.002192 1.964604 9 6 0 -1.402567 -0.393966 -0.756839 10 8 0 -0.960797 -1.178340 -1.566645 11 8 0 -1.947530 -0.799518 0.439508 12 6 0 -1.744262 -2.194287 0.801440 13 1 0 -0.691462 -2.327132 1.079188 14 1 0 -2.410677 -2.307619 1.662371 15 1 0 -2.021699 -2.852378 -0.028431 16 6 0 1.394244 0.282508 0.377242 17 8 0 1.370831 -0.491117 1.306134 18 8 0 2.442407 0.318818 -0.516442 19 6 0 3.493170 -0.668216 -0.335897 20 1 0 3.113911 -1.644440 -0.655026 21 1 0 4.284211 -0.301258 -0.998076 22 1 0 3.811782 -0.696047 0.711240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915392 0.7358264 0.6116879 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 429.1734422179 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.015787 -0.000235 -0.002636 Ang= -1.83 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) = -0.150514503635 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9962 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 -0.001450058 0.001149236 -0.001304738 2 6 0.000000234 -0.000531624 0.000299499 3 6 -0.000216072 0.000339995 -0.000169031 4 6 0.001275407 -0.000587043 0.001226569 5 1 -0.000055561 -0.000074351 0.000083093 6 1 0.000006216 0.000067312 -0.000124106 7 1 -0.000116301 -0.000275301 0.000070839 8 1 0.000182222 -0.000180586 0.000021491 9 6 0.000064819 0.000357659 -0.000339386 10 8 -0.000008083 -0.000015946 0.000089806 11 8 0.000646054 -0.000145001 -0.000220620 12 6 -0.000433263 0.000138780 0.000012111 13 1 -0.000025826 0.000080338 0.000133616 14 1 -0.000237582 -0.000535177 0.000040224 15 1 0.000195062 0.000395101 0.000166409 16 6 0.000184120 -0.000145831 -0.000006515 17 8 -0.000027825 0.000038339 -0.000003797 18 8 -0.000078144 -0.000047466 -0.000035218 19 6 0.000058426 0.000000266 0.000066383 20 1 -0.000010605 0.000025328 -0.000017445 21 1 0.000015090 0.000014595 -0.000005483 22 1 0.000031669 -0.000068624 0.000016298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450058 RMS 0.000407958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955658 RMS 0.000290481 Search for a saddle point. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.29776 0.00031 0.00085 0.00201 0.00710 Eigenvalues --- 0.01366 0.01455 0.01620 0.01875 0.02759 Eigenvalues --- 0.03275 0.04724 0.05058 0.05922 0.06008 Eigenvalues --- 0.06043 0.06052 0.06072 0.08611 0.09423 Eigenvalues --- 0.09848 0.10146 0.10555 0.11277 0.11324 Eigenvalues --- 0.11840 0.13038 0.13260 0.14266 0.14333 Eigenvalues --- 0.14585 0.14920 0.14990 0.15314 0.17217 Eigenvalues --- 0.17971 0.19706 0.21550 0.21889 0.25881 Eigenvalues --- 0.25933 0.26237 0.26269 0.26507 0.26711 Eigenvalues --- 0.26760 0.27682 0.27706 0.28479 0.35936 Eigenvalues --- 0.36261 0.37843 0.38980 0.41142 0.50644 Eigenvalues --- 0.50964 0.72364 0.80581 0.90864 0.91189 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42861 0.41913 -0.30320 0.27741 -0.23307 D1 A3 D13 A2 A12 1 -0.21708 -0.21486 -0.21183 -0.18995 -0.18771 RFO step: Lambda0=1.177115555D-08 Lambda=-1.48753270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06589056 RMS(Int)= 0.00474703 Iteration 2 RMS(Cart)= 0.00510719 RMS(Int)= 0.00001942 Iteration 3 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69093 0.00006 0.00000 -0.00028 -0.00028 2.69065 R2 2.61953 0.00196 0.00000 0.00382 0.00382 2.62335 R3 2.03318 -0.00002 0.00000 -0.00061 -0.00061 2.03258 R4 2.06913 0.00014 0.00000 0.00153 0.00153 2.07067 R5 2.80429 -0.00031 0.00000 -0.00173 -0.00173 2.80256 R6 2.68934 0.00002 0.00000 -0.00064 -0.00064 2.68871 R7 2.07226 -0.00024 0.00000 -0.00101 -0.00101 2.07125 R8 2.80478 0.00023 0.00000 0.00116 0.00116 2.80594 R9 2.03560 0.00004 0.00000 0.00004 0.00004 2.03564 R10 2.28820 -0.00006 0.00000 0.00018 0.00018 2.28838 R11 2.59980 0.00003 0.00000 -0.00016 -0.00016 2.59964 R12 2.74998 0.00006 0.00000 -0.00028 -0.00028 2.74971 R13 2.07283 -0.00001 0.00000 -0.00050 -0.00050 2.07233 R14 2.06850 0.00020 0.00000 -0.00026 -0.00026 2.06824 R15 2.06900 -0.00035 0.00000 0.00068 0.00068 2.06968 R16 2.28484 -0.00002 0.00000 -0.00018 -0.00018 2.28466 R17 2.60387 0.00001 0.00000 -0.00040 -0.00040 2.60347 R18 2.74559 0.00007 0.00000 0.00001 0.00001 2.74560 R19 2.06897 0.00000 0.00000 0.00004 0.00004 2.06901 R20 2.06913 0.00002 0.00000 0.00006 0.00006 2.06919 R21 2.06904 0.00004 0.00000 0.00041 0.00041 2.06945 A1 1.81328 -0.00040 0.00000 -0.00150 -0.00150 1.81178 A2 2.19784 0.00023 0.00000 0.00235 0.00235 2.20019 A3 2.26599 0.00015 0.00000 -0.00082 -0.00082 2.26517 A4 2.09664 -0.00015 0.00000 -0.00283 -0.00284 2.09381 A5 2.17128 0.00036 0.00000 0.00494 0.00494 2.17622 A6 1.96373 -0.00019 0.00000 -0.00301 -0.00301 1.96072 A7 2.12955 0.00021 0.00000 0.00406 0.00406 2.13361 A8 2.09793 -0.00009 0.00000 -0.00307 -0.00307 2.09486 A9 1.99411 -0.00012 0.00000 -0.00130 -0.00130 1.99281 A10 1.80047 -0.00026 0.00000 -0.00040 -0.00040 1.80008 A11 2.26634 0.00039 0.00000 0.00265 0.00265 2.26899 A12 2.21107 -0.00015 0.00000 -0.00257 -0.00257 2.20849 A13 2.22244 0.00007 0.00000 0.00079 0.00079 2.22323 A14 1.92396 -0.00002 0.00000 -0.00114 -0.00114 1.92282 A15 2.13546 -0.00005 0.00000 0.00014 0.00014 2.13560 A16 2.03028 0.00010 0.00000 0.00478 0.00478 2.03506 A17 1.88927 -0.00013 0.00000 -0.01275 -0.01274 1.87653 A18 1.78218 0.00098 0.00000 0.01271 0.01271 1.79489 A19 1.93070 -0.00063 0.00000 0.00390 0.00389 1.93459 A20 1.95266 -0.00019 0.00000 0.00025 0.00027 1.95293 A21 1.94158 0.00013 0.00000 0.00039 0.00038 1.94196 A22 1.96021 -0.00013 0.00000 -0.00397 -0.00400 1.95622 A23 2.26830 -0.00008 0.00000 -0.00115 -0.00116 2.26714 A24 1.88562 0.00007 0.00000 0.00019 0.00019 1.88581 A25 2.12924 0.00001 0.00000 0.00099 0.00099 2.13023 A26 2.03941 0.00016 0.00000 0.00173 0.00173 2.04114 A27 1.89547 -0.00007 0.00000 -0.00380 -0.00380 1.89167 A28 1.79226 -0.00003 0.00000 0.00110 0.00110 1.79336 A29 1.92471 0.00013 0.00000 0.00284 0.00284 1.92755 A30 1.95283 0.00000 0.00000 -0.00019 -0.00019 1.95264 A31 1.93575 -0.00001 0.00000 0.00045 0.00045 1.93620 A32 1.95700 -0.00002 0.00000 -0.00042 -0.00042 1.95658 D1 -2.38369 0.00015 0.00000 0.00381 0.00381 -2.37988 D2 1.12316 0.00012 0.00000 0.00759 0.00759 1.13075 D3 0.64902 0.00000 0.00000 0.00391 0.00391 0.65292 D4 -2.12731 -0.00002 0.00000 0.00769 0.00769 -2.11963 D5 0.36925 -0.00033 0.00000 -0.00401 -0.00401 0.36524 D6 -2.66572 -0.00016 0.00000 -0.00064 -0.00064 -2.66637 D7 -2.65750 -0.00017 0.00000 -0.00439 -0.00439 -2.66189 D8 0.59071 -0.00001 0.00000 -0.00102 -0.00102 0.58969 D9 -2.81686 -0.00001 0.00000 -0.00543 -0.00543 -2.82229 D10 0.37950 0.00014 0.00000 -0.00110 -0.00110 0.37840 D11 0.66572 -0.00003 0.00000 -0.00178 -0.00178 0.66394 D12 -2.42110 0.00012 0.00000 0.00255 0.00255 -2.41856 D13 1.05141 0.00001 0.00000 -0.00260 -0.00261 1.04880 D14 -2.19224 -0.00011 0.00000 -0.00540 -0.00539 -2.19763 D15 -2.48132 -0.00002 0.00000 -0.00386 -0.00386 -2.48518 D16 0.55822 -0.00014 0.00000 -0.00665 -0.00665 0.55157 D17 0.41813 -0.00002 0.00000 -0.03747 -0.03747 0.38065 D18 -2.73130 0.00001 0.00000 -0.03336 -0.03336 -2.76467 D19 -3.08590 0.00002 0.00000 -0.03744 -0.03744 -3.12334 D20 0.04786 0.00005 0.00000 -0.03333 -0.03333 0.01453 D21 -2.99826 -0.00025 0.00000 -0.03351 -0.03351 -3.03176 D22 0.19488 -0.00012 0.00000 -0.02946 -0.02946 0.16542 D23 1.25648 0.00001 0.00000 0.17656 0.17659 1.43307 D24 -2.96428 0.00023 0.00000 0.17770 0.17765 -2.78663 D25 -0.87494 0.00033 0.00000 0.18195 0.18197 -0.69296 D26 -3.07820 -0.00004 0.00000 -0.00119 -0.00119 -3.07939 D27 0.05631 -0.00001 0.00000 0.00252 0.00252 0.05882 D28 1.28051 0.00004 0.00000 0.04545 0.04545 1.32596 D29 -2.93237 -0.00001 0.00000 0.04411 0.04411 -2.88826 D30 -0.84396 0.00001 0.00000 0.04556 0.04556 -0.79840 Item Value Threshold Converged? Maximum Force 0.001956 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.282694 0.001800 NO RMS Displacement 0.066439 0.001200 NO Predicted change in Energy=-8.253691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706480 2.206325 0.285136 2 6 0 -1.655015 1.456169 -0.923959 3 6 0 0.074680 0.917307 0.161735 4 6 0 -0.758500 1.595440 1.094640 5 1 0 -2.278661 3.101919 0.450730 6 1 0 -1.665022 1.973477 -1.889858 7 1 0 0.623609 1.447238 -0.625154 8 1 0 -0.700787 1.534490 2.168579 9 6 0 -2.028193 0.026076 -1.046496 10 8 0 -1.729105 -0.738087 -1.937011 11 8 0 -2.859103 -0.337612 -0.012192 12 6 0 -3.198924 -1.749111 0.085065 13 1 0 -2.371353 -2.253245 0.598458 14 1 0 -4.109785 -1.738738 0.691758 15 1 0 -3.370506 -2.177967 -0.907996 16 6 0 0.628379 -0.419566 0.494815 17 8 0 0.243190 -1.241419 1.293462 18 8 0 1.737106 -0.631257 -0.295099 19 6 0 2.388365 -1.925152 -0.182640 20 1 0 1.782337 -2.664350 -0.716553 21 1 0 3.351371 -1.754636 -0.675088 22 1 0 2.507289 -2.203265 0.869864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423831 0.000000 3 C 2.202118 2.112096 0.000000 4 C 1.388216 2.213115 1.422802 0.000000 5 H 1.075593 2.233203 3.224013 2.234947 0.000000 6 H 2.187816 1.095750 2.889825 3.141962 2.669885 7 H 2.614222 2.298150 1.096058 2.211307 3.509796 8 H 2.238333 3.237356 2.238233 1.077214 2.810253 9 C 2.574923 1.483052 2.583832 2.942701 3.430048 10 O 3.688904 2.417959 3.224702 3.946939 4.555103 11 O 2.808658 2.344952 3.195646 3.061748 3.518747 12 C 4.232362 3.698054 4.222812 4.261565 4.951069 13 H 4.519734 4.073162 4.028176 4.202365 5.358003 14 H 4.637320 4.340952 4.984500 4.744488 5.181029 15 H 4.838860 4.018719 4.753351 5.007167 5.560167 16 C 3.520061 3.277986 1.484841 2.518624 4.566582 17 O 4.087160 3.974560 2.443215 3.015076 5.092594 18 O 4.499647 4.032282 2.317414 3.621823 5.533466 19 C 5.835724 5.322764 3.681210 4.891704 6.888666 20 H 6.074430 5.370018 4.063957 5.280349 7.148714 21 H 6.495621 5.952740 4.310018 5.589810 7.520029 22 H 6.127173 5.825293 4.019578 5.014585 7.157232 6 7 8 9 10 6 H 0.000000 7 H 2.667252 0.000000 8 H 4.194445 3.092989 0.000000 9 C 2.153026 3.037974 3.791309 0.000000 10 O 2.712731 3.468700 4.803947 1.210956 0.000000 11 O 3.208207 3.961148 3.594281 1.375670 2.267643 12 C 4.484511 5.033171 4.622094 2.408803 2.696540 13 H 4.955381 4.915343 4.427529 2.831773 3.022712 14 H 5.140248 5.855742 4.951392 3.235602 3.685018 15 H 4.594259 5.401394 5.511356 2.584336 2.413777 16 C 4.083259 2.176995 2.895945 3.103484 3.401906 17 O 4.910230 3.324858 3.059835 3.498733 3.818278 18 O 4.571911 2.380956 4.086990 3.895403 3.836914 19 C 5.877401 3.831865 5.200020 4.905051 4.630389 20 H 5.896640 4.272722 5.667464 4.676259 4.186912 21 H 6.367000 4.206563 5.943464 5.678784 5.332641 22 H 6.516857 4.371442 5.094038 5.404905 5.288888 11 12 13 14 15 11 O 0.000000 12 C 1.455083 0.000000 13 H 2.068924 1.096630 0.000000 14 H 2.005717 1.094463 1.815370 0.000000 15 H 2.109717 1.095230 1.809247 1.816223 0.000000 16 C 3.525096 4.072325 3.517316 4.922316 4.588129 17 O 3.485086 3.683222 2.888366 4.422416 4.333860 18 O 4.614261 5.075285 4.506520 6.032125 5.371746 19 C 5.485004 5.596469 4.834530 6.559366 5.809875 20 H 5.239543 5.127692 4.376232 6.128393 5.179287 21 H 6.404481 6.594257 5.883885 7.585339 6.739219 22 H 5.749509 5.777806 4.886441 6.635750 6.140839 16 17 18 19 20 16 C 0.000000 17 O 1.208987 0.000000 18 O 1.377699 2.264422 0.000000 19 C 2.413149 2.692238 1.452911 0.000000 20 H 2.799659 2.904112 2.076809 1.094873 0.000000 21 H 3.250503 3.714750 2.003054 1.094970 1.814157 22 H 2.617738 2.496142 2.102744 1.095105 1.804127 21 22 21 H 0.000000 22 H 1.816761 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 -1.668088 1.992973 0.166729 2 6 0 -1.504044 1.072799 -0.907358 3 6 0 0.412989 1.307076 -0.052344 4 6 0 -0.490874 1.868967 0.891942 5 1 0 -2.480924 2.686982 0.287343 6 1 0 -1.787072 1.363555 -1.925211 7 1 0 0.669696 1.814145 -0.989534 8 1 0 -0.301063 2.039401 1.938514 9 6 0 -1.398600 -0.398105 -0.749980 10 8 0 -0.963243 -1.193988 -1.552133 11 8 0 -1.947825 -0.787354 0.449729 12 6 0 -1.793499 -2.187865 0.813076 13 1 0 -0.796187 -2.306681 1.253361 14 1 0 -2.586460 -2.336034 1.552743 15 1 0 -1.920877 -2.833857 -0.062137 16 6 0 1.406868 0.293312 0.382673 17 8 0 1.400822 -0.434040 1.348371 18 8 0 2.431815 0.277968 -0.537817 19 6 0 3.479410 -0.709208 -0.340386 20 1 0 3.095478 -1.686758 -0.649804 21 1 0 4.274307 -0.354201 -1.004516 22 1 0 3.795565 -0.726923 0.707940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832064 0.7332283 0.6100834 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 428.7232214092 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006744 0.000402 0.003509 Ang= 0.87 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) = -0.150583841172 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9962 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 0.000134990 -0.000056972 0.000188739 2 6 -0.000008392 0.000011752 -0.000070286 3 6 0.000047946 -0.000002969 -0.000069938 4 6 -0.000134826 0.000028719 -0.000052465 5 1 -0.000009280 0.000008796 -0.000027015 6 1 0.000005792 -0.000007512 0.000006175 7 1 0.000024799 0.000018390 -0.000004863 8 1 -0.000022649 0.000023979 -0.000000908 9 6 -0.000038061 -0.000081652 0.000041907 10 8 -0.000005765 -0.000006284 0.000011566 11 8 -0.000063590 0.000043289 0.000057641 12 6 0.000056797 -0.000024711 -0.000061541 13 1 0.000013739 -0.000009061 0.000002081 14 1 0.000030110 0.000083725 -0.000017870 15 1 0.000004694 -0.000027666 -0.000006850 16 6 -0.000003608 -0.000036224 0.000015162 17 8 0.000004834 -0.000007736 -0.000005759 18 8 0.000023055 0.000055367 -0.000039441 19 6 -0.000041750 -0.000028751 0.000040588 20 1 0.000011875 -0.000005211 0.000003797 21 1 -0.000024982 0.000030117 0.000004649 22 1 -0.000005724 -0.000009387 -0.000015371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188739 RMS 0.000046662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184450 RMS 0.000043421 Search for a saddle point. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.29778 0.00025 0.00095 0.00199 0.00711 Eigenvalues --- 0.01365 0.01457 0.01619 0.01879 0.02759 Eigenvalues --- 0.03275 0.04726 0.05058 0.05927 0.06008 Eigenvalues --- 0.06043 0.06052 0.06078 0.08611 0.09428 Eigenvalues --- 0.09849 0.10146 0.10555 0.11278 0.11323 Eigenvalues --- 0.11852 0.13042 0.13264 0.14271 0.14338 Eigenvalues --- 0.14585 0.14926 0.14993 0.15325 0.17217 Eigenvalues --- 0.17972 0.19712 0.21555 0.21892 0.25881 Eigenvalues --- 0.25933 0.26239 0.26269 0.26507 0.26712 Eigenvalues --- 0.26761 0.27682 0.27706 0.28480 0.35937 Eigenvalues --- 0.36264 0.37851 0.38980 0.41152 0.50646 Eigenvalues --- 0.50970 0.72364 0.80583 0.90865 0.91189 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42873 0.41917 -0.30334 0.27718 -0.23281 D1 A3 D13 A2 A12 1 -0.21728 -0.21501 -0.21192 -0.18984 -0.18786 RFO step: Lambda0=6.682753151D-08 Lambda=-1.31536077D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00767286 RMS(Int)= 0.00005804 Iteration 2 RMS(Cart)= 0.00005983 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69065 0.00004 0.00000 0.00016 0.00016 2.69081 R2 2.62335 -0.00018 0.00000 -0.00060 -0.00060 2.62275 R3 2.03258 0.00001 0.00000 0.00009 0.00009 2.03267 R4 2.07067 -0.00001 0.00000 -0.00019 -0.00019 2.07048 R5 2.80256 0.00002 0.00000 0.00016 0.00016 2.80273 R6 2.68871 0.00006 0.00000 0.00016 0.00016 2.68886 R7 2.07125 0.00002 0.00000 0.00008 0.00008 2.07133 R8 2.80594 -0.00001 0.00000 -0.00015 -0.00015 2.80579 R9 2.03564 0.00000 0.00000 0.00003 0.00003 2.03566 R10 2.28838 -0.00001 0.00000 -0.00001 -0.00001 2.28837 R11 2.59964 -0.00006 0.00000 -0.00002 -0.00002 2.59962 R12 2.74971 -0.00005 0.00000 0.00001 0.00001 2.74972 R13 2.07233 0.00002 0.00000 -0.00002 -0.00002 2.07231 R14 2.06824 -0.00003 0.00000 -0.00004 -0.00004 2.06819 R15 2.06968 0.00002 0.00000 0.00006 0.00006 2.06975 R16 2.28466 0.00000 0.00000 0.00004 0.00004 2.28469 R17 2.60347 -0.00003 0.00000 -0.00001 -0.00001 2.60346 R18 2.74560 -0.00001 0.00000 -0.00001 -0.00001 2.74559 R19 2.06901 0.00000 0.00000 -0.00001 -0.00001 2.06900 R20 2.06919 -0.00002 0.00000 -0.00005 -0.00005 2.06914 R21 2.06945 -0.00001 0.00000 0.00010 0.00010 2.06955 A1 1.81178 -0.00007 0.00000 0.00019 0.00019 1.81197 A2 2.20019 0.00001 0.00000 -0.00059 -0.00059 2.19960 A3 2.26517 0.00007 0.00000 0.00038 0.00038 2.26555 A4 2.09381 0.00004 0.00000 0.00044 0.00044 2.09425 A5 2.17622 -0.00008 0.00000 -0.00066 -0.00066 2.17556 A6 1.96072 0.00004 0.00000 0.00031 0.00031 1.96103 A7 2.13361 -0.00001 0.00000 -0.00018 -0.00018 2.13343 A8 2.09486 0.00000 0.00000 0.00011 0.00011 2.09497 A9 1.99281 0.00001 0.00000 0.00023 0.00023 1.99304 A10 1.80008 -0.00005 0.00000 0.00007 0.00007 1.80015 A11 2.26899 -0.00001 0.00000 -0.00027 -0.00027 2.26872 A12 2.20849 0.00006 0.00000 0.00027 0.00027 2.20876 A13 2.22323 0.00002 0.00000 0.00004 0.00004 2.22327 A14 1.92282 0.00000 0.00000 0.00009 0.00009 1.92290 A15 2.13560 -0.00001 0.00000 -0.00012 -0.00012 2.13548 A16 2.03506 -0.00015 0.00000 -0.00043 -0.00043 2.03464 A17 1.87653 0.00001 0.00000 -0.00003 -0.00003 1.87650 A18 1.79489 -0.00014 0.00000 -0.00078 -0.00078 1.79411 A19 1.93459 0.00005 0.00000 0.00044 0.00044 1.93503 A20 1.95293 0.00004 0.00000 0.00030 0.00030 1.95323 A21 1.94196 -0.00001 0.00000 -0.00016 -0.00016 1.94180 A22 1.95622 0.00003 0.00000 0.00019 0.00019 1.95641 A23 2.26714 0.00002 0.00000 0.00003 0.00003 2.26717 A24 1.88581 -0.00002 0.00000 -0.00003 -0.00003 1.88577 A25 2.13023 0.00000 0.00000 0.00001 0.00001 2.13023 A26 2.04114 -0.00010 0.00000 0.00003 0.00003 2.04117 A27 1.89167 0.00002 0.00000 -0.00137 -0.00137 1.89030 A28 1.79336 -0.00006 0.00000 0.00004 0.00004 1.79340 A29 1.92755 0.00002 0.00000 0.00127 0.00127 1.92882 A30 1.95264 0.00001 0.00000 -0.00002 -0.00002 1.95261 A31 1.93620 -0.00001 0.00000 0.00001 0.00001 1.93621 A32 1.95658 0.00001 0.00000 0.00006 0.00006 1.95663 D1 -2.37988 -0.00002 0.00000 -0.00030 -0.00030 -2.38018 D2 1.13075 -0.00004 0.00000 -0.00068 -0.00068 1.13007 D3 0.65292 0.00001 0.00000 -0.00038 -0.00038 0.65255 D4 -2.11963 -0.00001 0.00000 -0.00076 -0.00076 -2.12039 D5 0.36524 0.00004 0.00000 0.00087 0.00087 0.36611 D6 -2.66637 0.00004 0.00000 0.00018 0.00018 -2.66618 D7 -2.66189 0.00001 0.00000 0.00104 0.00104 -2.66085 D8 0.58969 0.00001 0.00000 0.00035 0.00035 0.59004 D9 -2.82229 0.00002 0.00000 -0.00042 -0.00042 -2.82271 D10 0.37840 0.00000 0.00000 -0.00054 -0.00054 0.37786 D11 0.66394 0.00000 0.00000 -0.00082 -0.00082 0.66312 D12 -2.41856 -0.00002 0.00000 -0.00094 -0.00094 -2.41950 D13 1.04880 0.00003 0.00000 -0.00033 -0.00033 1.04847 D14 -2.19763 0.00002 0.00000 0.00028 0.00028 -2.19735 D15 -2.48518 0.00004 0.00000 0.00019 0.00019 -2.48499 D16 0.55157 0.00004 0.00000 0.00080 0.00080 0.55237 D17 0.38065 0.00000 0.00000 -0.00549 -0.00549 0.37516 D18 -2.76467 -0.00001 0.00000 -0.00534 -0.00534 -2.77001 D19 -3.12334 0.00001 0.00000 -0.00510 -0.00510 -3.12843 D20 0.01453 0.00000 0.00000 -0.00495 -0.00495 0.00958 D21 -3.03176 0.00004 0.00000 0.00028 0.00028 -3.03148 D22 0.16542 0.00002 0.00000 0.00016 0.00016 0.16558 D23 1.43307 0.00003 0.00000 0.00273 0.00273 1.43580 D24 -2.78663 0.00001 0.00000 0.00268 0.00268 -2.78395 D25 -0.69296 -0.00001 0.00000 0.00268 0.00268 -0.69029 D26 -3.07939 0.00002 0.00000 0.00150 0.00150 -3.07789 D27 0.05882 0.00001 0.00000 0.00164 0.00164 0.06046 D28 1.32596 0.00002 0.00000 0.02104 0.02104 1.34700 D29 -2.88826 0.00001 0.00000 0.02043 0.02043 -2.86783 D30 -0.79840 0.00000 0.00000 0.02112 0.02112 -0.77728 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.037042 0.001800 NO RMS Displacement 0.007674 0.001200 NO Predicted change in Energy=-6.242604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706928 2.206625 0.283927 2 6 0 -1.654488 1.455827 -0.924828 3 6 0 0.075056 0.918744 0.162698 4 6 0 -0.759839 1.596477 1.094487 5 1 0 -2.279451 3.102335 0.448020 6 1 0 -1.664006 1.972171 -1.891132 7 1 0 0.624427 1.449112 -0.623646 8 1 0 -0.703419 1.536232 2.168548 9 6 0 -2.026980 0.025335 -1.045835 10 8 0 -1.727661 -0.739632 -1.935578 11 8 0 -2.857423 -0.337850 -0.010994 12 6 0 -3.195787 -1.749626 0.087383 13 1 0 -2.368908 -2.252003 0.603582 14 1 0 -4.108111 -1.738659 0.691821 15 1 0 -3.364474 -2.180508 -0.905333 16 6 0 0.628967 -0.417804 0.496365 17 8 0 0.246064 -1.237882 1.297962 18 8 0 1.734837 -0.631673 -0.296954 19 6 0 2.384527 -1.926462 -0.185780 20 1 0 1.786035 -2.659891 -0.735895 21 1 0 3.354766 -1.751778 -0.662244 22 1 0 2.487688 -2.215054 0.865622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423915 0.000000 3 C 2.201999 2.112461 0.000000 4 C 1.387900 2.213100 1.422885 0.000000 5 H 1.075642 2.232998 3.223845 2.234894 0.000000 6 H 2.188079 1.095649 2.890028 3.142067 2.669771 7 H 2.613949 2.298741 1.096101 2.211310 3.509149 8 H 2.237913 3.237278 2.238470 1.077227 2.810120 9 C 2.574631 1.483138 2.584044 2.941957 3.429763 10 O 3.688775 2.418059 3.225331 3.946566 4.554857 11 O 2.808018 2.345084 3.195094 3.059995 3.518468 12 C 4.231696 3.697986 4.221882 4.259637 4.950884 13 H 4.518823 4.073627 4.027527 4.200106 5.357344 14 H 4.636521 4.340341 4.984039 4.743016 5.180604 15 H 4.838257 4.018378 4.751465 5.004900 5.560330 16 C 3.519824 3.277872 1.484760 2.518702 4.566466 17 O 4.087428 3.976048 2.443175 3.014437 5.092947 18 O 4.498788 4.029814 2.317314 3.622729 5.532839 19 C 5.834641 5.319747 3.681072 4.892567 6.887902 20 H 6.076496 5.367683 4.067130 5.286629 7.150740 21 H 6.494993 5.954015 4.309143 5.588102 7.519275 22 H 6.122452 5.817104 4.016913 5.012642 7.153645 6 7 8 9 10 6 H 0.000000 7 H 2.667778 0.000000 8 H 4.194493 3.093075 0.000000 9 C 2.153241 3.038971 3.790366 0.000000 10 O 2.712914 3.470459 4.803382 1.210953 0.000000 11 O 3.208637 3.961294 3.591980 1.375657 2.267556 12 C 4.484712 5.033043 4.619525 2.408481 2.695895 13 H 4.956221 4.915730 4.424217 2.832624 3.024202 14 H 5.139606 5.855703 4.949501 3.234537 3.683452 15 H 4.594358 5.400447 5.508549 2.583481 2.411780 16 C 4.082872 2.177113 2.896498 3.103032 3.401708 17 O 4.911530 3.325007 3.058618 3.500832 3.820945 18 O 4.568756 2.381051 4.089449 3.891497 3.832184 19 C 5.873515 3.831994 5.202741 4.900061 4.623900 20 H 5.890106 4.271515 5.678082 4.673926 4.180035 21 H 6.369146 4.207367 5.940812 5.680533 5.336373 22 H 6.509155 4.372159 5.094401 5.390290 5.271884 11 12 13 14 15 11 O 0.000000 12 C 1.455088 0.000000 13 H 2.068897 1.096620 0.000000 14 H 2.005103 1.094440 1.815526 0.000000 15 H 2.110055 1.095263 1.809169 1.816349 0.000000 16 C 3.524021 4.070598 3.516111 4.921664 4.584699 17 O 3.486410 3.684253 2.889408 4.424593 4.333479 18 O 4.610526 5.070364 4.503016 6.028527 5.363953 19 C 5.480171 5.589794 4.829515 6.554373 5.799424 20 H 5.242047 5.130781 4.384531 6.134166 5.175545 21 H 6.404265 6.593307 5.883280 7.584734 6.737291 22 H 5.732587 5.755360 4.863800 6.615264 6.114350 16 17 18 19 20 16 C 0.000000 17 O 1.209008 0.000000 18 O 1.377694 2.264440 0.000000 19 C 2.413164 2.692333 1.452906 0.000000 20 H 2.807886 2.920649 2.075804 1.094869 0.000000 21 H 3.248359 3.710866 2.003058 1.094941 1.814115 22 H 2.611762 2.483276 2.103679 1.095159 1.804177 21 22 21 H 0.000000 22 H 1.816817 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 -1.671284 1.990693 0.164262 2 6 0 -1.504769 1.070165 -0.909253 3 6 0 0.411250 1.308812 -0.052277 4 6 0 -0.495081 1.868841 0.890874 5 1 0 -2.485451 2.683533 0.283049 6 1 0 -1.787135 1.359484 -1.927590 7 1 0 0.667955 1.816554 -0.989154 8 1 0 -0.307158 2.040072 1.937671 9 6 0 -1.396771 -0.400438 -0.749992 10 8 0 -0.959753 -1.196587 -1.550972 11 8 0 -1.945533 -0.789249 0.450058 12 6 0 -1.788145 -2.189077 0.814737 13 1 0 -0.791738 -2.304669 1.257892 14 1 0 -2.582937 -2.338261 1.552199 15 1 0 -1.911156 -2.836400 -0.060158 16 6 0 1.406315 0.296773 0.383766 17 8 0 1.402719 -0.427383 1.351901 18 8 0 2.429182 0.278755 -0.538980 19 6 0 3.476520 -0.708748 -0.341863 20 1 0 3.097203 -1.682317 -0.669004 21 1 0 4.278316 -0.343820 -0.992130 22 1 0 3.780968 -0.740593 0.709646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2824611 0.7339109 0.6106764 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 428.7625083606 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000440 0.000047 -0.000635 Ang= 0.09 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) = -0.150584376145 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9962 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 -0.000121133 0.000089850 -0.000103248 2 6 0.000032234 -0.000042277 0.000025236 3 6 -0.000025444 -0.000002063 -0.000040422 4 6 0.000124286 -0.000034173 0.000105516 5 1 -0.000009982 -0.000008027 0.000008496 6 1 -0.000002724 0.000005598 -0.000005893 7 1 -0.000003492 -0.000011128 0.000004823 8 1 0.000004365 -0.000011418 0.000003617 9 6 0.000008769 0.000021741 0.000003069 10 8 0.000005566 -0.000004857 -0.000008615 11 8 -0.000010419 0.000006134 -0.000001518 12 6 -0.000000349 -0.000002192 -0.000005902 13 1 0.000010624 -0.000000388 0.000008615 14 1 0.000000369 0.000001425 -0.000000302 15 1 -0.000001260 -0.000002296 0.000000860 16 6 0.000018518 -0.000002558 0.000002406 17 8 -0.000019311 -0.000013488 0.000003652 18 8 -0.000028447 0.000027743 0.000008810 19 6 0.000007334 -0.000016362 -0.000017730 20 1 0.000000119 0.000002456 0.000001770 21 1 0.000008411 -0.000010803 0.000009024 22 1 0.000001965 0.000007085 -0.000002264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124286 RMS 0.000033066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134962 RMS 0.000025289 Search for a saddle point. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.29766 0.00018 0.00102 0.00199 0.00709 Eigenvalues --- 0.01363 0.01453 0.01619 0.01882 0.02763 Eigenvalues --- 0.03277 0.04727 0.05058 0.05930 0.06008 Eigenvalues --- 0.06044 0.06052 0.06082 0.08611 0.09434 Eigenvalues --- 0.09850 0.10154 0.10556 0.11279 0.11323 Eigenvalues --- 0.11864 0.13044 0.13265 0.14272 0.14341 Eigenvalues --- 0.14584 0.14926 0.14995 0.15322 0.17217 Eigenvalues --- 0.17972 0.19715 0.21558 0.21894 0.25881 Eigenvalues --- 0.25933 0.26241 0.26270 0.26509 0.26713 Eigenvalues --- 0.26763 0.27682 0.27706 0.28480 0.35937 Eigenvalues --- 0.36268 0.37869 0.38981 0.41167 0.50648 Eigenvalues --- 0.50974 0.72365 0.80584 0.90865 0.91190 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42872 0.41914 -0.30329 0.27731 -0.23290 D1 A3 D13 A2 A12 1 -0.21716 -0.21496 -0.21189 -0.18984 -0.18781 RFO step: Lambda0=1.660794219D-08 Lambda=-4.04400029D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503411 RMS(Int)= 0.00002819 Iteration 2 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69081 0.00000 0.00000 -0.00006 -0.00006 2.69075 R2 2.62275 0.00013 0.00000 0.00054 0.00054 2.62329 R3 2.03267 0.00000 0.00000 -0.00007 -0.00007 2.03260 R4 2.07048 0.00001 0.00000 0.00011 0.00011 2.07058 R5 2.80273 -0.00002 0.00000 -0.00008 -0.00008 2.80264 R6 2.68886 0.00001 0.00000 -0.00002 -0.00002 2.68884 R7 2.07133 -0.00001 0.00000 -0.00005 -0.00005 2.07128 R8 2.80579 0.00000 0.00000 0.00010 0.00010 2.80589 R9 2.03566 0.00000 0.00000 -0.00003 -0.00003 2.03563 R10 2.28837 0.00001 0.00000 0.00003 0.00003 2.28840 R11 2.59962 0.00000 0.00000 -0.00002 -0.00002 2.59960 R12 2.74972 0.00000 0.00000 0.00002 0.00002 2.74974 R13 2.07231 0.00001 0.00000 0.00005 0.00005 2.07236 R14 2.06819 0.00000 0.00000 -0.00001 -0.00001 2.06818 R15 2.06975 0.00000 0.00000 0.00001 0.00001 2.06975 R16 2.28469 0.00002 0.00000 0.00002 0.00002 2.28472 R17 2.60346 -0.00001 0.00000 -0.00008 -0.00008 2.60338 R18 2.74559 0.00002 0.00000 0.00005 0.00005 2.74565 R19 2.06900 0.00000 0.00000 -0.00003 -0.00003 2.06898 R20 2.06914 0.00000 0.00000 -0.00002 -0.00002 2.06912 R21 2.06955 0.00000 0.00000 0.00011 0.00011 2.06966 A1 1.81197 -0.00010 0.00000 -0.00017 -0.00017 1.81180 A2 2.19960 0.00005 0.00000 0.00030 0.00030 2.19990 A3 2.26555 0.00005 0.00000 -0.00011 -0.00011 2.26544 A4 2.09425 0.00000 0.00000 -0.00023 -0.00023 2.09401 A5 2.17556 0.00001 0.00000 0.00036 0.00036 2.17593 A6 1.96103 0.00000 0.00000 -0.00011 -0.00011 1.96092 A7 2.13343 0.00001 0.00000 0.00014 0.00014 2.13357 A8 2.09497 -0.00001 0.00000 -0.00010 -0.00010 2.09487 A9 1.99304 0.00000 0.00000 -0.00009 -0.00009 1.99294 A10 1.80015 -0.00007 0.00000 -0.00015 -0.00015 1.80000 A11 2.26872 0.00004 0.00000 0.00021 0.00021 2.26894 A12 2.20876 0.00002 0.00000 -0.00015 -0.00015 2.20862 A13 2.22327 0.00000 0.00000 -0.00013 -0.00013 2.22314 A14 1.92290 0.00000 0.00000 0.00009 0.00009 1.92300 A15 2.13548 0.00000 0.00000 0.00003 0.00003 2.13551 A16 2.03464 0.00000 0.00000 -0.00002 -0.00002 2.03461 A17 1.87650 -0.00001 0.00000 -0.00016 -0.00016 1.87634 A18 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A19 1.93503 0.00001 0.00000 0.00009 0.00009 1.93511 A20 1.95323 0.00000 0.00000 0.00003 0.00003 1.95326 A21 1.94180 0.00000 0.00000 0.00004 0.00004 1.94185 A22 1.95641 0.00000 0.00000 -0.00001 -0.00001 1.95640 A23 2.26717 0.00000 0.00000 -0.00008 -0.00008 2.26709 A24 1.88577 -0.00001 0.00000 -0.00006 -0.00006 1.88571 A25 2.13023 0.00002 0.00000 0.00015 0.00015 2.13038 A26 2.04117 0.00000 0.00000 0.00028 0.00028 2.04145 A27 1.89030 0.00000 0.00000 -0.00083 -0.00083 1.88947 A28 1.79340 0.00002 0.00000 0.00047 0.00047 1.79387 A29 1.92882 -0.00001 0.00000 0.00042 0.00042 1.92924 A30 1.95261 0.00000 0.00000 0.00006 0.00006 1.95267 A31 1.93621 0.00000 0.00000 0.00011 0.00011 1.93633 A32 1.95663 -0.00001 0.00000 -0.00023 -0.00023 1.95641 D1 -2.38018 -0.00001 0.00000 -0.00034 -0.00034 -2.38052 D2 1.13007 -0.00002 0.00000 -0.00038 -0.00038 1.12969 D3 0.65255 -0.00001 0.00000 -0.00021 -0.00021 0.65233 D4 -2.12039 -0.00002 0.00000 -0.00025 -0.00025 -2.12065 D5 0.36611 -0.00005 0.00000 -0.00037 -0.00037 0.36574 D6 -2.66618 0.00000 0.00000 0.00043 0.00043 -2.66575 D7 -2.66085 -0.00004 0.00000 -0.00053 -0.00053 -2.66138 D8 0.59004 0.00000 0.00000 0.00026 0.00026 0.59031 D9 -2.82271 0.00001 0.00000 -0.00036 -0.00036 -2.82307 D10 0.37786 0.00000 0.00000 -0.00036 -0.00036 0.37750 D11 0.66312 0.00000 0.00000 -0.00036 -0.00036 0.66276 D12 -2.41950 -0.00001 0.00000 -0.00036 -0.00036 -2.41986 D13 1.04847 0.00003 0.00000 0.00028 0.00028 1.04875 D14 -2.19735 -0.00001 0.00000 -0.00045 -0.00045 -2.19780 D15 -2.48499 0.00004 0.00000 0.00009 0.00009 -2.48490 D16 0.55237 0.00000 0.00000 -0.00064 -0.00064 0.55173 D17 0.37516 0.00001 0.00000 0.00221 0.00221 0.37737 D18 -2.77001 0.00000 0.00000 0.00221 0.00221 -2.76780 D19 -3.12843 0.00002 0.00000 0.00208 0.00208 -3.12635 D20 0.00958 0.00001 0.00000 0.00208 0.00208 0.01167 D21 -3.03148 0.00003 0.00000 0.00149 0.00149 -3.02999 D22 0.16558 0.00001 0.00000 0.00150 0.00150 0.16707 D23 1.43580 0.00000 0.00000 0.00059 0.00059 1.43639 D24 -2.78395 0.00000 0.00000 0.00056 0.00056 -2.78339 D25 -0.69029 0.00000 0.00000 0.00058 0.00058 -0.68970 D26 -3.07789 0.00001 0.00000 0.00026 0.00026 -3.07763 D27 0.06046 0.00000 0.00000 0.00026 0.00026 0.06072 D28 1.34700 0.00000 0.00000 0.01097 0.01097 1.35797 D29 -2.86783 0.00001 0.00000 0.01091 0.01091 -2.85692 D30 -0.77728 0.00000 0.00000 0.01111 0.01111 -0.76617 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.022450 0.001800 NO RMS Displacement 0.005034 0.001200 NO Predicted change in Energy=-1.938979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706854 2.207545 0.283505 2 6 0 -1.655210 1.456371 -0.925014 3 6 0 0.074361 0.918529 0.161557 4 6 0 -0.759330 1.597083 1.093808 5 1 0 -2.278982 3.103405 0.447916 6 1 0 -1.665355 1.972654 -1.891410 7 1 0 0.623624 1.448173 -0.625315 8 1 0 -0.702312 1.536602 2.167807 9 6 0 -2.027631 0.025890 -1.045829 10 8 0 -1.728957 -0.738846 -1.936011 11 8 0 -2.857083 -0.337622 -0.010321 12 6 0 -3.193557 -1.749780 0.089212 13 1 0 -2.365938 -2.250472 0.605918 14 1 0 -4.105917 -1.739539 0.693598 15 1 0 -3.361612 -2.181803 -0.903119 16 6 0 0.627622 -0.418321 0.495328 17 8 0 0.243498 -1.238621 1.296131 18 8 0 1.734374 -0.631976 -0.296743 19 6 0 2.383823 -1.926947 -0.185923 20 1 0 1.791352 -2.656958 -0.746968 21 1 0 3.359169 -1.749346 -0.650717 22 1 0 2.475808 -2.221983 0.864785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423885 0.000000 3 C 2.202081 2.112186 0.000000 4 C 1.388185 2.213153 1.422873 0.000000 5 H 1.075606 2.233104 3.223959 2.235068 0.000000 6 H 2.187956 1.095706 2.890063 3.142206 2.669753 7 H 2.614140 2.298471 1.096074 2.211361 3.509521 8 H 2.238272 3.237282 2.238364 1.077210 2.810478 9 C 2.574810 1.483094 2.583207 2.941986 3.430095 10 O 3.688897 2.417960 3.224692 3.946713 4.555056 11 O 2.808422 2.345117 3.193873 3.059862 3.519212 12 C 4.231838 3.697915 4.219526 4.258658 4.951618 13 H 4.517992 4.073030 4.024312 4.197964 5.356914 14 H 4.637149 4.340474 4.982281 4.742664 5.181907 15 H 4.838664 4.018532 4.748843 5.003955 5.561547 16 C 3.519918 3.277677 1.484813 2.518664 4.566526 17 O 4.087217 3.975118 2.443187 3.014600 5.092698 18 O 4.499069 4.030534 2.317272 3.622278 5.533048 19 C 5.835069 5.320422 3.681181 4.892434 6.888248 20 H 6.079697 5.369355 4.069102 5.290681 7.153821 21 H 6.495718 5.957840 4.308980 5.586053 7.519637 22 H 6.119908 5.813689 4.015507 5.010373 7.151334 6 7 8 9 10 6 H 0.000000 7 H 2.667864 0.000000 8 H 4.194619 3.093130 0.000000 9 C 2.153170 3.037906 3.790274 0.000000 10 O 2.712613 3.469238 4.803435 1.210971 0.000000 11 O 3.208752 3.960127 3.591657 1.375648 2.267583 12 C 4.484950 5.030738 4.618135 2.408466 2.696028 13 H 4.956032 4.912574 4.421434 2.832763 3.025254 14 H 5.139940 5.854024 4.948831 3.234442 3.683228 15 H 4.594945 5.397778 5.507177 2.583366 2.411339 16 C 4.083017 2.177075 2.896141 3.102074 3.401119 17 O 4.910848 3.324953 3.058797 3.498828 3.819306 18 O 4.570035 2.380913 4.088297 3.891864 3.833182 19 C 5.874642 3.831815 5.201966 4.900402 4.624862 20 H 5.889982 4.269718 5.683329 4.676712 4.181573 21 H 6.374829 4.208085 5.936090 5.685525 5.344354 22 H 6.506983 4.372760 5.091687 5.383711 5.265378 11 12 13 14 15 11 O 0.000000 12 C 1.455099 0.000000 13 H 2.068809 1.096645 0.000000 14 H 2.005108 1.094435 1.815563 0.000000 15 H 2.110128 1.095266 1.809220 1.816340 0.000000 16 C 3.522125 4.066832 3.511468 4.918468 4.580340 17 O 3.483134 3.678489 2.882601 4.419432 4.327021 18 O 4.609790 5.067835 4.499654 6.026315 5.360852 19 C 5.479406 5.586972 4.826169 6.551748 5.795632 20 H 5.246897 5.135318 4.390739 6.139599 5.177181 21 H 6.406627 6.594370 5.882781 7.585170 6.739409 22 H 5.723317 5.741619 4.848744 6.601603 6.099391 16 17 18 19 20 16 C 0.000000 17 O 1.209020 0.000000 18 O 1.377652 2.264504 0.000000 19 C 2.413358 2.692818 1.452933 0.000000 20 H 2.812306 2.929469 2.075211 1.094856 0.000000 21 H 3.247522 3.709241 2.003440 1.094932 1.814132 22 H 2.608733 2.477149 2.104042 1.095215 1.804281 21 22 21 H 0.000000 22 H 1.816718 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 -1.672955 1.989947 0.165414 2 6 0 -1.506177 1.069894 -0.908428 3 6 0 0.409775 1.308683 -0.052019 4 6 0 -0.496181 1.868352 0.891688 5 1 0 -2.487394 2.682281 0.284960 6 1 0 -1.789349 1.359522 -1.926515 7 1 0 0.666132 1.816605 -0.988862 8 1 0 -0.307813 2.038853 1.938507 9 6 0 -1.396778 -0.400670 -0.750184 10 8 0 -0.959746 -1.195842 -1.552155 11 8 0 -1.944118 -0.790822 0.450070 12 6 0 -1.783460 -2.190357 0.814489 13 1 0 -0.786771 -2.303518 1.257702 14 1 0 -2.577940 -2.341553 1.551869 15 1 0 -1.904851 -2.837875 -0.060492 16 6 0 1.405237 0.296725 0.383488 17 8 0 1.401105 -0.428956 1.350493 18 8 0 2.429038 0.281088 -0.538201 19 6 0 3.477054 -0.705945 -0.342132 20 1 0 3.101974 -1.676695 -0.682234 21 1 0 4.283620 -0.333213 -0.981975 22 1 0 3.773065 -0.747925 0.711486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2825147 0.7342195 0.6108808 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 428.7913209459 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000361 -0.000031 -0.000388 Ang= -0.06 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) = -0.150584522462 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9962 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 0.000076363 -0.000061502 0.000066002 2 6 -0.000018774 0.000026785 -0.000005364 3 6 0.000021555 0.000014541 0.000003697 4 6 -0.000055005 0.000007260 -0.000070808 5 1 -0.000004132 -0.000000208 -0.000004404 6 1 0.000006141 -0.000003929 0.000003033 7 1 0.000009109 0.000005738 0.000000382 8 1 -0.000008532 0.000020224 -0.000000554 9 6 -0.000022529 -0.000005387 -0.000003241 10 8 0.000008042 -0.000002168 0.000003934 11 8 -0.000000330 0.000001990 -0.000000110 12 6 -0.000008966 -0.000000797 -0.000006235 13 1 0.000011450 0.000000698 0.000008760 14 1 -0.000000046 -0.000002296 0.000000286 15 1 -0.000000869 0.000002229 0.000001814 16 6 0.000002969 0.000000209 0.000001846 17 8 -0.000007950 -0.000013228 -0.000002518 18 8 -0.000006889 0.000018664 0.000001578 19 6 0.000001120 -0.000007135 0.000004865 20 1 -0.000001320 -0.000002331 -0.000000196 21 1 -0.000003633 -0.000000392 0.000002587 22 1 0.000002226 0.000001035 -0.000005353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076363 RMS 0.000019969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088878 RMS 0.000014384 Search for a saddle point. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29775 0.00004 0.00097 0.00164 0.00708 Eigenvalues --- 0.01359 0.01443 0.01619 0.01885 0.02770 Eigenvalues --- 0.03280 0.04729 0.05055 0.05941 0.06009 Eigenvalues --- 0.06044 0.06052 0.06093 0.08611 0.09442 Eigenvalues --- 0.09852 0.10159 0.10557 0.11283 0.11324 Eigenvalues --- 0.11890 0.13047 0.13267 0.14273 0.14344 Eigenvalues --- 0.14582 0.14926 0.14997 0.15329 0.17217 Eigenvalues --- 0.17973 0.19719 0.21562 0.21895 0.25881 Eigenvalues --- 0.25933 0.26242 0.26270 0.26510 0.26714 Eigenvalues --- 0.26765 0.27682 0.27706 0.28480 0.35938 Eigenvalues --- 0.36270 0.37893 0.38982 0.41181 0.50649 Eigenvalues --- 0.50977 0.72365 0.80584 0.90865 0.91190 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42882 0.41924 -0.30326 0.27701 -0.23275 D1 A3 D13 A2 A12 1 -0.21727 -0.21514 -0.21198 -0.18976 -0.18801 RFO step: Lambda0=1.782499426D-10 Lambda=-1.92626706D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00697322 RMS(Int)= 0.00005749 Iteration 2 RMS(Cart)= 0.00005904 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 2.69075 -0.00001 0.00000 0.00001 0.00001 2.69076 R2 2.62329 -0.00009 0.00000 -0.00057 -0.00057 2.62272 R3 2.03260 0.00000 0.00000 0.00008 0.00008 2.03268 R4 2.07058 0.00000 0.00000 -0.00013 -0.00013 2.07045 R5 2.80264 0.00001 0.00000 0.00011 0.00011 2.80275 R6 2.68884 0.00000 0.00000 0.00001 0.00001 2.68886 R7 2.07128 0.00001 0.00000 0.00003 0.00003 2.07131 R8 2.80589 0.00000 0.00000 -0.00005 -0.00005 2.80584 R9 2.03563 0.00000 0.00000 0.00003 0.00003 2.03567 R10 2.28840 0.00000 0.00000 -0.00001 -0.00001 2.28839 R11 2.59960 0.00000 0.00000 -0.00003 -0.00003 2.59957 R12 2.74974 0.00000 0.00000 0.00003 0.00003 2.74976 R13 2.07236 0.00001 0.00000 0.00011 0.00011 2.07247 R14 2.06818 0.00000 0.00000 -0.00002 -0.00002 2.06816 R15 2.06975 0.00000 0.00000 -0.00002 -0.00002 2.06973 R16 2.28472 0.00001 0.00000 0.00003 0.00003 2.28474 R17 2.60338 -0.00001 0.00000 -0.00004 -0.00004 2.60334 R18 2.74565 0.00001 0.00000 0.00006 0.00006 2.74570 R19 2.06898 0.00000 0.00000 0.00001 0.00001 2.06899 R20 2.06912 0.00000 0.00000 -0.00005 -0.00005 2.06907 R21 2.06966 -0.00001 0.00000 0.00008 0.00008 2.06974 A1 1.81180 0.00002 0.00000 0.00027 0.00027 1.81207 A2 2.19990 -0.00001 0.00000 -0.00028 -0.00028 2.19962 A3 2.26544 -0.00001 0.00000 0.00004 0.00004 2.26547 A4 2.09401 0.00002 0.00000 0.00033 0.00033 2.09434 A5 2.17593 -0.00003 0.00000 -0.00042 -0.00042 2.17551 A6 1.96092 0.00001 0.00000 0.00026 0.00026 1.96118 A7 2.13357 0.00000 0.00000 -0.00018 -0.00018 2.13339 A8 2.09487 0.00000 0.00000 0.00013 0.00013 2.09500 A9 1.99294 0.00000 0.00000 0.00014 0.00014 1.99308 A10 1.80000 0.00003 0.00000 0.00022 0.00022 1.80022 A11 2.26894 -0.00004 0.00000 -0.00035 -0.00035 2.26858 A12 2.20862 0.00001 0.00000 0.00020 0.00020 2.20881 A13 2.22314 0.00000 0.00000 -0.00003 -0.00003 2.22311 A14 1.92300 -0.00001 0.00000 -0.00006 -0.00006 1.92294 A15 2.13551 0.00000 0.00000 0.00011 0.00010 2.13562 A16 2.03461 0.00000 0.00000 0.00001 0.00001 2.03462 A17 1.87634 -0.00001 0.00000 -0.00029 -0.00029 1.87605 A18 1.79411 0.00000 0.00000 0.00012 0.00012 1.79423 A19 1.93511 0.00000 0.00000 0.00005 0.00005 1.93517 A20 1.95326 0.00000 0.00000 0.00001 0.00001 1.95327 A21 1.94185 0.00001 0.00000 0.00011 0.00011 1.94195 A22 1.95640 0.00000 0.00000 -0.00002 -0.00002 1.95638 A23 2.26709 0.00001 0.00000 0.00004 0.00004 2.26713 A24 1.88571 -0.00001 0.00000 -0.00013 -0.00013 1.88558 A25 2.13038 0.00000 0.00000 0.00009 0.00009 2.13047 A26 2.04145 -0.00001 0.00000 0.00024 0.00024 2.04169 A27 1.88947 0.00000 0.00000 -0.00112 -0.00112 1.88835 A28 1.79387 0.00000 0.00000 0.00041 0.00041 1.79427 A29 1.92924 0.00000 0.00000 0.00078 0.00078 1.93001 A30 1.95267 0.00000 0.00000 0.00003 0.00003 1.95270 A31 1.93633 0.00000 0.00000 0.00009 0.00009 1.93642 A32 1.95641 0.00000 0.00000 -0.00018 -0.00018 1.95623 D1 -2.38052 0.00000 0.00000 0.00034 0.00034 -2.38018 D2 1.12969 -0.00001 0.00000 -0.00029 -0.00029 1.12939 D3 0.65233 0.00001 0.00000 0.00057 0.00057 0.65290 D4 -2.12065 0.00001 0.00000 -0.00006 -0.00006 -2.12071 D5 0.36574 0.00003 0.00000 0.00014 0.00014 0.36589 D6 -2.66575 0.00002 0.00000 -0.00050 -0.00050 -2.66625 D7 -2.66138 0.00001 0.00000 -0.00007 -0.00007 -2.66146 D8 0.59031 0.00000 0.00000 -0.00071 -0.00071 0.58960 D9 -2.82307 0.00001 0.00000 0.00042 0.00042 -2.82265 D10 0.37750 0.00000 0.00000 0.00004 0.00004 0.37754 D11 0.66276 0.00001 0.00000 -0.00020 -0.00020 0.66256 D12 -2.41986 -0.00001 0.00000 -0.00058 -0.00058 -2.42044 D13 1.04875 0.00001 0.00000 0.00036 0.00036 1.04911 D14 -2.19780 0.00002 0.00000 0.00092 0.00092 -2.19688 D15 -2.48490 0.00001 0.00000 0.00069 0.00069 -2.48421 D16 0.55173 0.00002 0.00000 0.00125 0.00125 0.55299 D17 0.37737 0.00001 0.00000 0.00216 0.00216 0.37953 D18 -2.76780 0.00000 0.00000 0.00201 0.00201 -2.76579 D19 -3.12635 0.00001 0.00000 0.00239 0.00239 -3.12396 D20 0.01167 0.00000 0.00000 0.00225 0.00225 0.01391 D21 -3.02999 0.00002 0.00000 0.00166 0.00166 -3.02833 D22 0.16707 0.00000 0.00000 0.00130 0.00130 0.16838 D23 1.43639 0.00000 0.00000 0.00086 0.00086 1.43725 D24 -2.78339 0.00000 0.00000 0.00081 0.00081 -2.78258 D25 -0.68970 0.00000 0.00000 0.00088 0.00088 -0.68882 D26 -3.07763 0.00001 0.00000 0.00050 0.00050 -3.07714 D27 0.06072 0.00000 0.00000 0.00036 0.00036 0.06109 D28 1.35797 0.00000 0.00000 0.01524 0.01524 1.37322 D29 -2.85692 0.00000 0.00000 0.01499 0.01499 -2.84193 D30 -0.76617 0.00000 0.00000 0.01537 0.01537 -0.75079 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.030739 0.001800 NO RMS Displacement 0.006975 0.001200 NO Predicted change in Energy=-9.622249D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706624 2.207586 0.282881 2 6 0 -1.655890 1.456484 -0.925727 3 6 0 0.074282 0.918250 0.160482 4 6 0 -0.759187 1.597087 1.092738 5 1 0 -2.278614 3.103557 0.447442 6 1 0 -1.666009 1.972511 -1.892181 7 1 0 0.623745 1.447897 -0.626270 8 1 0 -0.701908 1.537257 2.166776 9 6 0 -2.028717 0.025984 -1.045780 10 8 0 -1.730555 -0.739183 -1.935752 11 8 0 -2.857455 -0.336923 -0.009506 12 6 0 -3.192483 -1.749291 0.092105 13 1 0 -2.364400 -2.248033 0.610076 14 1 0 -4.105127 -1.739196 0.696043 15 1 0 -3.359565 -2.183123 -0.899591 16 6 0 0.626710 -0.419021 0.493838 17 8 0 0.240865 -1.240266 1.292866 18 8 0 1.734951 -0.631765 -0.296355 19 6 0 2.384019 -1.927047 -0.186548 20 1 0 1.800301 -2.651913 -0.763234 21 1 0 3.366244 -1.745048 -0.634800 22 1 0 2.460309 -2.231767 0.862696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423890 0.000000 3 C 2.202044 2.112591 0.000000 4 C 1.387881 2.213153 1.422881 0.000000 5 H 1.075647 2.232987 3.223978 2.234842 0.000000 6 H 2.188105 1.095637 2.890243 3.142135 2.669903 7 H 2.614250 2.299235 1.096090 2.211277 3.509666 8 H 2.237824 3.237311 2.238494 1.077228 2.809877 9 C 2.574582 1.483152 2.583372 2.941654 3.429812 10 O 3.688679 2.417990 3.224704 3.946323 4.554847 11 O 2.807923 2.345108 3.193656 3.059095 3.518631 12 C 4.230964 3.697850 4.218081 4.256812 4.950915 13 H 4.515780 4.072361 4.021772 4.194594 5.354748 14 H 4.636876 4.340654 4.981597 4.741674 5.181719 15 H 4.838262 4.018697 4.746954 5.002132 5.561648 16 C 3.519661 3.277643 1.484788 2.518746 4.566357 17 O 4.086621 3.973952 2.443201 3.015083 5.092279 18 O 4.499096 4.031711 2.317125 3.621889 5.533043 19 C 5.835145 5.321234 3.681172 4.892426 6.888328 20 H 6.083388 5.371274 4.071665 5.296188 7.157424 21 H 6.496110 5.962908 4.308439 5.583318 7.519617 22 H 6.116157 5.809022 4.013581 5.007813 7.148112 6 7 8 9 10 6 H 0.000000 7 H 2.668469 0.000000 8 H 4.194529 3.092967 0.000000 9 C 2.153351 3.038648 3.790104 0.000000 10 O 2.712812 3.469984 4.803232 1.210964 0.000000 11 O 3.208971 3.960396 3.590980 1.375635 2.267630 12 C 4.485457 5.030077 4.616127 2.408472 2.696249 13 H 4.956010 4.910953 4.417649 2.832966 3.026488 14 H 5.140523 5.853914 4.947738 3.234391 3.683065 15 H 4.595939 5.396829 5.505177 2.583153 2.410864 16 C 4.082778 2.177162 2.896717 3.101572 3.400311 17 O 4.909443 3.325041 3.060583 3.496235 3.815961 18 O 4.571154 2.380886 4.087781 3.893516 3.835217 19 C 5.875242 3.831731 5.202161 4.901515 4.626063 20 H 5.888559 4.267491 5.691674 4.681063 4.183333 21 H 6.381601 4.209070 5.930617 5.693072 5.355521 22 H 6.503215 4.373776 5.089772 5.375042 5.255707 11 12 13 14 15 11 O 0.000000 12 C 1.455112 0.000000 13 H 2.068653 1.096704 0.000000 14 H 2.005207 1.094424 1.815609 0.000000 15 H 2.110170 1.095256 1.809326 1.816310 0.000000 16 C 3.521293 4.064142 3.507925 4.916710 4.576472 17 O 3.480200 3.672713 2.875623 4.415063 4.319600 18 O 4.610792 5.067482 4.498735 6.026423 5.359542 19 C 5.480227 5.586289 4.825466 6.551586 5.793338 20 H 5.255661 5.145311 4.403843 6.151149 5.182912 21 H 6.411571 6.598888 5.885830 7.588977 6.745260 22 H 5.712248 5.725439 4.831345 6.585997 6.081032 16 17 18 19 20 16 C 0.000000 17 O 1.209035 0.000000 18 O 1.377630 2.264551 0.000000 19 C 2.413546 2.693222 1.452963 0.000000 20 H 2.818395 2.941451 2.074426 1.094862 0.000000 21 H 3.246108 3.706575 2.003762 1.094906 1.814132 22 H 2.604648 2.468613 2.104650 1.095257 1.804378 21 22 21 H 0.000000 22 H 1.816620 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 -1.673384 1.989282 0.166768 2 6 0 -1.506677 1.070401 -0.908094 3 6 0 0.409489 1.308693 -0.051027 4 6 0 -0.496961 1.867140 0.892941 5 1 0 -2.488056 2.681293 0.286958 6 1 0 -1.789469 1.360926 -1.925956 7 1 0 0.666198 1.817971 -0.987056 8 1 0 -0.309045 2.037120 1.939943 9 6 0 -1.397007 -0.400305 -0.750815 10 8 0 -0.959636 -1.194815 -1.553245 11 8 0 -1.944101 -0.791245 0.449279 12 6 0 -1.781344 -2.190513 0.813850 13 1 0 -0.784855 -2.301593 1.258182 14 1 0 -2.576316 -2.343270 1.550360 15 1 0 -1.900536 -2.838263 -0.061249 16 6 0 1.404524 0.295894 0.383414 17 8 0 1.398829 -0.432736 1.348210 18 8 0 2.429991 0.283503 -0.536438 19 6 0 3.477988 -0.703928 -0.342056 20 1 0 3.108301 -1.669974 -0.700958 21 1 0 4.291410 -0.320650 -0.966766 22 1 0 3.761921 -0.761199 0.714206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829791 0.7343127 0.6109522 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 428.8125082478 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000528 0.000109 -0.000156 Ang= -0.06 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) = -0.150584389208 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9962 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 -0.000134254 0.000107286 -0.000096510 2 6 0.000041919 -0.000052464 0.000005485 3 6 -0.000020912 -0.000000519 -0.000033367 4 6 0.000114013 -0.000048714 0.000127562 5 1 -0.000003704 0.000000448 0.000000051 6 1 -0.000011091 0.000006897 -0.000003393 7 1 -0.000010776 -0.000009857 0.000001552 8 1 0.000009214 -0.000013005 0.000002227 9 6 0.000005985 0.000022056 0.000004525 10 8 0.000002930 -0.000005437 -0.000006831 11 8 -0.000005763 0.000003204 -0.000003475 12 6 0.000001950 -0.000002235 0.000000200 13 1 0.000002885 -0.000000702 -0.000000506 14 1 0.000000851 0.000002259 -0.000000409 15 1 0.000000128 -0.000000985 -0.000000036 16 6 0.000007696 0.000001185 -0.000005061 17 8 -0.000007407 -0.000006145 0.000000295 18 8 0.000003893 -0.000006677 0.000016706 19 6 0.000002378 0.000004110 -0.000013431 20 1 -0.000003245 -0.000000374 0.000003183 21 1 0.000001723 -0.000003885 -0.000002650 22 1 0.000001588 0.000003554 0.000003885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134254 RMS 0.000034544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161223 RMS 0.000023220 Search for a saddle point. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29775 0.00025 0.00098 0.00142 0.00707 Eigenvalues --- 0.01353 0.01438 0.01619 0.01882 0.02768 Eigenvalues --- 0.03283 0.04729 0.05048 0.05948 0.06009 Eigenvalues --- 0.06044 0.06052 0.06101 0.08611 0.09443 Eigenvalues --- 0.09847 0.10169 0.10557 0.11283 0.11324 Eigenvalues --- 0.11890 0.13050 0.13268 0.14273 0.14347 Eigenvalues --- 0.14580 0.14925 0.14998 0.15329 0.17217 Eigenvalues --- 0.17974 0.19720 0.21564 0.21896 0.25881 Eigenvalues --- 0.25933 0.26244 0.26270 0.26510 0.26714 Eigenvalues --- 0.26767 0.27681 0.27706 0.28480 0.35938 Eigenvalues --- 0.36273 0.37920 0.38984 0.41194 0.50650 Eigenvalues --- 0.50980 0.72365 0.80586 0.90865 0.91190 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 -0.42876 -0.41920 0.30309 -0.27715 0.23265 D1 A3 D13 A2 A12 1 0.21723 0.21516 0.21222 0.18974 0.18811 RFO step: Lambda0=5.447318374D-09 Lambda=-4.76505200D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00681894 RMS(Int)= 0.00005502 Iteration 2 RMS(Cart)= 0.00005646 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69076 0.00002 0.00000 -0.00002 -0.00002 2.69074 R2 2.62272 0.00016 0.00000 0.00025 0.00025 2.62296 R3 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 R4 2.07045 0.00001 0.00000 0.00005 0.00005 2.07051 R5 2.80275 -0.00002 0.00000 -0.00004 -0.00004 2.80272 R6 2.68886 0.00001 0.00000 -0.00002 -0.00002 2.68884 R7 2.07131 -0.00001 0.00000 0.00000 0.00000 2.07131 R8 2.80584 0.00001 0.00000 0.00003 0.00003 2.80588 R9 2.03567 0.00000 0.00000 -0.00002 -0.00002 2.03564 R10 2.28839 0.00001 0.00000 0.00001 0.00001 2.28840 R11 2.59957 0.00000 0.00000 -0.00001 -0.00001 2.59957 R12 2.74976 0.00000 0.00000 0.00000 0.00000 2.74976 R13 2.07247 0.00000 0.00000 -0.00005 -0.00005 2.07242 R14 2.06816 0.00000 0.00000 0.00001 0.00001 2.06817 R15 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06972 R16 2.28474 0.00001 0.00000 -0.00003 -0.00003 2.28471 R17 2.60334 0.00000 0.00000 0.00005 0.00005 2.60340 R18 2.74570 0.00000 0.00000 -0.00001 -0.00001 2.74569 R19 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R20 2.06907 0.00000 0.00000 0.00004 0.00004 2.06911 R21 2.06974 0.00000 0.00000 -0.00013 -0.00013 2.06960 A1 1.81207 -0.00007 0.00000 -0.00012 -0.00012 1.81194 A2 2.19962 0.00003 0.00000 0.00013 0.00013 2.19975 A3 2.26547 0.00004 0.00000 -0.00002 -0.00002 2.26545 A4 2.09434 -0.00002 0.00000 -0.00013 -0.00013 2.09421 A5 2.17551 0.00002 0.00000 0.00019 0.00019 2.17569 A6 1.96118 -0.00001 0.00000 -0.00010 -0.00010 1.96107 A7 2.13339 0.00001 0.00000 0.00008 0.00008 2.13347 A8 2.09500 -0.00001 0.00000 -0.00005 -0.00005 2.09495 A9 1.99308 0.00000 0.00000 -0.00013 -0.00013 1.99296 A10 1.80022 -0.00006 0.00000 -0.00010 -0.00010 1.80011 A11 2.26858 0.00005 0.00000 0.00013 0.00013 2.26871 A12 2.20881 0.00001 0.00000 -0.00006 -0.00006 2.20876 A13 2.22311 0.00000 0.00000 -0.00003 -0.00003 2.22308 A14 1.92294 0.00000 0.00000 0.00005 0.00005 1.92299 A15 2.13562 0.00000 0.00000 -0.00003 -0.00003 2.13559 A16 2.03462 -0.00001 0.00000 -0.00006 -0.00006 2.03456 A17 1.87605 0.00000 0.00000 0.00029 0.00029 1.87634 A18 1.79423 0.00000 0.00000 -0.00013 -0.00013 1.79410 A19 1.93517 0.00000 0.00000 -0.00012 -0.00012 1.93504 A20 1.95327 0.00000 0.00000 -0.00002 -0.00002 1.95325 A21 1.94195 0.00000 0.00000 -0.00005 -0.00005 1.94190 A22 1.95638 0.00000 0.00000 0.00005 0.00005 1.95643 A23 2.26713 -0.00001 0.00000 0.00002 0.00002 2.26715 A24 1.88558 0.00001 0.00000 0.00008 0.00008 1.88566 A25 2.13047 0.00000 0.00000 -0.00010 -0.00010 2.13036 A26 2.04169 0.00001 0.00000 -0.00037 -0.00037 2.04132 A27 1.88835 0.00000 0.00000 0.00136 0.00136 1.88971 A28 1.79427 0.00001 0.00000 -0.00050 -0.00050 1.79377 A29 1.93001 -0.00001 0.00000 -0.00091 -0.00091 1.92910 A30 1.95270 0.00000 0.00000 0.00001 0.00001 1.95271 A31 1.93642 0.00000 0.00000 -0.00013 -0.00013 1.93629 A32 1.95623 0.00000 0.00000 0.00017 0.00017 1.95640 D1 -2.38018 0.00000 0.00000 -0.00011 -0.00011 -2.38029 D2 1.12939 0.00000 0.00000 0.00008 0.00008 1.12948 D3 0.65290 -0.00001 0.00000 -0.00026 -0.00026 0.65264 D4 -2.12071 -0.00001 0.00000 -0.00007 -0.00007 -2.12078 D5 0.36589 -0.00004 0.00000 -0.00010 -0.00010 0.36578 D6 -2.66625 -0.00001 0.00000 0.00017 0.00017 -2.66608 D7 -2.66146 -0.00003 0.00000 0.00005 0.00005 -2.66141 D8 0.58960 0.00000 0.00000 0.00032 0.00032 0.58992 D9 -2.82265 0.00000 0.00000 -0.00011 -0.00011 -2.82276 D10 0.37754 0.00000 0.00000 0.00008 0.00008 0.37762 D11 0.66256 0.00000 0.00000 0.00008 0.00008 0.66264 D12 -2.42044 0.00000 0.00000 0.00027 0.00027 -2.42017 D13 1.04911 0.00001 0.00000 -0.00006 -0.00006 1.04906 D14 -2.19688 -0.00001 0.00000 -0.00030 -0.00030 -2.19718 D15 -2.48421 0.00001 0.00000 -0.00038 -0.00038 -2.48459 D16 0.55299 -0.00001 0.00000 -0.00062 -0.00062 0.55237 D17 0.37953 0.00000 0.00000 0.00143 0.00143 0.38096 D18 -2.76579 0.00000 0.00000 0.00140 0.00140 -2.76439 D19 -3.12396 0.00001 0.00000 0.00118 0.00118 -3.12278 D20 0.01391 0.00000 0.00000 0.00114 0.00114 0.01506 D21 -3.02833 0.00001 0.00000 -0.00055 -0.00055 -3.02888 D22 0.16838 0.00000 0.00000 -0.00037 -0.00037 0.16801 D23 1.43725 0.00000 0.00000 -0.00259 -0.00259 1.43466 D24 -2.78258 0.00000 0.00000 -0.00256 -0.00256 -2.78514 D25 -0.68882 0.00000 0.00000 -0.00264 -0.00264 -0.69146 D26 -3.07714 0.00000 0.00000 -0.00057 -0.00057 -3.07771 D27 0.06109 0.00000 0.00000 -0.00061 -0.00061 0.06048 D28 1.37322 -0.00001 0.00000 -0.01838 -0.01838 1.35483 D29 -2.84193 -0.00001 0.00000 -0.01802 -0.01802 -2.85995 D30 -0.75079 -0.00001 0.00000 -0.01854 -0.01854 -0.76933 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.032341 0.001800 NO RMS Displacement 0.006820 0.001200 NO Predicted change in Energy=-2.355262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706589 2.207432 0.283601 2 6 0 -1.655713 1.456773 -0.925265 3 6 0 0.074067 0.917788 0.160775 4 6 0 -0.759228 1.596376 1.093350 5 1 0 -2.278361 3.103461 0.448475 6 1 0 -1.665723 1.973291 -1.891490 7 1 0 0.623605 1.447591 -0.625817 8 1 0 -0.702018 1.535859 2.167342 9 6 0 -2.028685 0.026405 -1.046194 10 8 0 -1.730447 -0.738264 -1.936576 11 8 0 -2.857831 -0.336999 -0.010425 12 6 0 -3.193558 -1.749300 0.089775 13 1 0 -2.364788 -2.249646 0.605041 14 1 0 -4.104826 -1.739389 0.695803 15 1 0 -3.363215 -2.181358 -0.902251 16 6 0 0.626598 -0.419547 0.493784 17 8 0 0.240182 -1.241502 1.291778 18 8 0 1.735791 -0.631466 -0.295342 19 6 0 2.385170 -1.926520 -0.184763 20 1 0 1.792981 -2.656522 -0.746120 21 1 0 3.360649 -1.748684 -0.649175 22 1 0 2.476832 -2.221745 0.865891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423880 0.000000 3 C 2.202046 2.112375 0.000000 4 C 1.388011 2.213138 1.422871 0.000000 5 H 1.075628 2.233033 3.223951 2.234935 0.000000 6 H 2.188039 1.095665 2.890112 3.142144 2.669841 7 H 2.614231 2.298922 1.096088 2.211312 3.509619 8 H 2.238002 3.237283 2.238444 1.077215 2.810113 9 C 2.574681 1.483134 2.583197 2.941765 3.429964 10 O 3.688750 2.417958 3.224540 3.946424 4.554946 11 O 2.808191 2.345130 3.193717 3.059475 3.518969 12 C 4.231356 3.697861 4.218504 4.257543 4.951317 13 H 4.516868 4.072121 4.022192 4.196207 5.356094 14 H 4.636684 4.340675 4.980963 4.741138 5.181731 15 H 4.838608 4.018966 4.748646 5.003443 5.561536 16 C 3.519795 3.277685 1.484806 2.518718 4.566446 17 O 4.086745 3.973712 2.443215 3.015253 5.092439 18 O 4.499389 4.032350 2.317230 3.621722 5.533206 19 C 5.835359 5.322006 3.681125 4.891995 6.888413 20 H 6.079915 5.370734 4.068515 5.290044 7.154041 21 H 6.495985 5.959451 4.309026 5.585625 7.519746 22 H 6.120269 5.815296 4.015861 5.010177 7.151498 6 7 8 9 10 6 H 0.000000 7 H 2.668204 0.000000 8 H 4.194543 3.093025 0.000000 9 C 2.153284 3.038277 3.790160 0.000000 10 O 2.712701 3.469526 4.803274 1.210968 0.000000 11 O 3.208888 3.960285 3.591350 1.375632 2.267612 12 C 4.485239 5.030200 4.616961 2.408419 2.696106 13 H 4.955255 4.910709 4.419914 2.831952 3.024315 14 H 5.140749 5.853339 4.946895 3.234647 3.683659 15 H 4.595778 5.398187 5.506548 2.583778 2.412111 16 C 4.082883 2.177089 2.896485 3.101762 3.400572 17 O 4.909233 3.324967 3.060733 3.495920 3.815612 18 O 4.571952 2.380892 4.087178 3.894593 3.836647 19 C 5.876323 3.831744 5.201076 4.902866 4.628078 20 H 5.891491 4.269151 5.682371 4.679024 4.184668 21 H 6.376586 4.208102 5.935170 5.688012 5.347673 22 H 6.508628 4.373062 5.091017 5.386087 5.268371 11 12 13 14 15 11 O 0.000000 12 C 1.455111 0.000000 13 H 2.068843 1.096679 0.000000 14 H 2.005107 1.094430 1.815580 0.000000 15 H 2.110077 1.095251 1.809268 1.816343 0.000000 16 C 3.521687 4.065102 3.508565 4.916214 4.579465 17 O 3.480164 3.673314 2.876427 4.413861 4.322218 18 O 4.611860 5.069157 4.499327 6.026829 5.363802 19 C 5.481425 5.588289 4.826002 6.552134 5.798592 20 H 5.248950 5.136861 4.390697 6.140390 5.180397 21 H 6.408614 6.595731 5.882571 7.585668 6.742522 22 H 5.725279 5.742724 4.848722 6.601501 6.101976 16 17 18 19 20 16 C 0.000000 17 O 1.209017 0.000000 18 O 1.377658 2.264496 0.000000 19 C 2.413290 2.692656 1.452958 0.000000 20 H 2.811027 2.926857 2.075410 1.094857 0.000000 21 H 3.247768 3.709696 2.003381 1.094926 1.814153 22 H 2.609550 2.478883 2.103947 1.095187 1.804235 21 22 21 H 0.000000 22 H 1.816685 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 -1.672266 1.990158 0.167427 2 6 0 -1.506388 1.071222 -0.907503 3 6 0 0.410047 1.308110 -0.051181 4 6 0 -0.495544 1.867188 0.893222 5 1 0 -2.486367 2.682761 0.287912 6 1 0 -1.789440 1.362041 -1.925240 7 1 0 0.666693 1.817134 -0.987363 8 1 0 -0.307028 2.036790 1.940165 9 6 0 -1.397596 -0.399569 -0.750583 10 8 0 -0.961000 -1.194156 -1.553364 11 8 0 -1.944719 -0.790515 0.449492 12 6 0 -1.783290 -2.190149 0.813241 13 1 0 -0.785813 -2.303327 1.254754 14 1 0 -2.576499 -2.341628 1.551924 15 1 0 -1.906117 -2.837359 -0.061749 16 6 0 1.404858 0.294925 0.382932 17 8 0 1.398762 -0.434392 1.347184 18 8 0 2.430734 0.283009 -0.536513 19 6 0 3.478654 -0.704365 -0.341473 20 1 0 3.103795 -1.674774 -0.682794 21 1 0 4.285345 -0.330757 -0.980636 22 1 0 3.774371 -0.747561 0.712150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832020 0.7341013 0.6107559 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 428.8000824015 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000081 0.000231 Ang= -0.03 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) = -0.150584643148 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9962 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 -0.000042622 0.000042086 -0.000023164 2 6 0.000019000 -0.000027010 -0.000003405 3 6 0.000008811 0.000007362 -0.000019124 4 6 0.000035387 -0.000023282 0.000045497 5 1 -0.000005826 -0.000000420 -0.000001099 6 1 -0.000005033 0.000002347 -0.000000459 7 1 -0.000003777 -0.000000124 0.000002982 8 1 0.000002155 0.000001331 0.000001329 9 6 -0.000013174 0.000013576 -0.000003525 10 8 0.000007129 -0.000006385 -0.000001496 11 8 -0.000003809 0.000002581 0.000000447 12 6 -0.000004845 -0.000002288 -0.000005330 13 1 0.000009458 0.000000590 0.000006346 14 1 0.000000401 0.000001041 -0.000001067 15 1 0.000000455 0.000000696 0.000001032 16 6 0.000003283 0.000003210 -0.000000250 17 8 -0.000005463 -0.000011235 -0.000000268 18 8 -0.000001485 -0.000008495 0.000004059 19 6 0.000001127 0.000004150 -0.000003391 20 1 -0.000000885 0.000000815 -0.000000541 21 1 -0.000000399 -0.000001134 -0.000000826 22 1 0.000000110 0.000000591 0.000002252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045497 RMS 0.000012715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056836 RMS 0.000009769 Search for a saddle point. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29783 0.00032 0.00080 0.00133 0.00708 Eigenvalues --- 0.01339 0.01422 0.01620 0.01881 0.02777 Eigenvalues --- 0.03282 0.04729 0.05039 0.05944 0.06009 Eigenvalues --- 0.06044 0.06052 0.06093 0.08610 0.09448 Eigenvalues --- 0.09845 0.10174 0.10558 0.11286 0.11324 Eigenvalues --- 0.11901 0.13051 0.13267 0.14274 0.14350 Eigenvalues --- 0.14581 0.14926 0.14999 0.15331 0.17218 Eigenvalues --- 0.17975 0.19716 0.21565 0.21897 0.25880 Eigenvalues --- 0.25933 0.26245 0.26270 0.26511 0.26715 Eigenvalues --- 0.26770 0.27681 0.27706 0.28480 0.35939 Eigenvalues --- 0.36280 0.37964 0.38987 0.41220 0.50650 Eigenvalues --- 0.50984 0.72364 0.80589 0.90865 0.91190 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42879 0.41921 -0.30273 0.27706 -0.23254 D1 A3 D13 A2 A12 1 -0.21724 -0.21522 -0.21262 -0.18967 -0.18825 RFO step: Lambda0=2.023812201D-09 Lambda=-1.40141245D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276218 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69074 0.00001 0.00000 -0.00001 -0.00001 2.69074 R2 2.62296 0.00006 0.00000 0.00022 0.00022 2.62318 R3 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03263 R4 2.07051 0.00000 0.00000 0.00001 0.00001 2.07052 R5 2.80272 -0.00001 0.00000 -0.00002 -0.00002 2.80270 R6 2.68884 0.00001 0.00000 0.00001 0.00001 2.68884 R7 2.07131 0.00000 0.00000 -0.00003 -0.00003 2.07128 R8 2.80588 0.00001 0.00000 0.00007 0.00007 2.80595 R9 2.03564 0.00000 0.00000 -0.00004 -0.00004 2.03561 R10 2.28840 0.00001 0.00000 0.00002 0.00002 2.28842 R11 2.59957 0.00000 0.00000 -0.00003 -0.00003 2.59954 R12 2.74976 0.00000 0.00000 0.00005 0.00005 2.74981 R13 2.07242 0.00001 0.00000 0.00012 0.00012 2.07254 R14 2.06817 0.00000 0.00000 -0.00003 -0.00003 2.06815 R15 2.06972 0.00000 0.00000 -0.00003 -0.00003 2.06969 R16 2.28471 0.00001 0.00000 0.00001 0.00001 2.28472 R17 2.60340 0.00000 0.00000 -0.00001 -0.00001 2.60338 R18 2.74569 0.00000 0.00000 0.00000 0.00000 2.74569 R19 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R20 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R21 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A1 1.81194 -0.00003 0.00000 -0.00003 -0.00003 1.81191 A2 2.19975 0.00001 0.00000 0.00002 0.00002 2.19977 A3 2.26545 0.00002 0.00000 0.00002 0.00002 2.26548 A4 2.09421 0.00000 0.00000 -0.00009 -0.00009 2.09412 A5 2.17569 0.00000 0.00000 0.00004 0.00004 2.17573 A6 1.96107 0.00000 0.00000 0.00007 0.00007 1.96114 A7 2.13347 0.00000 0.00000 -0.00006 -0.00006 2.13341 A8 2.09495 0.00000 0.00000 0.00005 0.00005 2.09500 A9 1.99296 0.00000 0.00000 0.00002 0.00002 1.99298 A10 1.80011 -0.00002 0.00000 -0.00006 -0.00006 1.80006 A11 2.26871 0.00001 0.00000 -0.00003 -0.00003 2.26869 A12 2.20876 0.00001 0.00000 0.00008 0.00008 2.20884 A13 2.22308 0.00000 0.00000 -0.00010 -0.00010 2.22298 A14 1.92299 0.00000 0.00000 0.00005 0.00005 1.92304 A15 2.13559 0.00000 0.00000 0.00007 0.00007 2.13566 A16 2.03456 -0.00001 0.00000 -0.00012 -0.00012 2.03444 A17 1.87634 -0.00001 0.00000 -0.00017 -0.00017 1.87617 A18 1.79410 0.00000 0.00000 -0.00001 -0.00001 1.79409 A19 1.93504 0.00000 0.00000 -0.00002 -0.00002 1.93503 A20 1.95325 0.00000 0.00000 0.00004 0.00004 1.95329 A21 1.94190 0.00000 0.00000 0.00009 0.00009 1.94199 A22 1.95643 0.00000 0.00000 0.00004 0.00004 1.95646 A23 2.26715 0.00000 0.00000 0.00003 0.00003 2.26718 A24 1.88566 0.00000 0.00000 0.00001 0.00001 1.88567 A25 2.13036 0.00000 0.00000 -0.00004 -0.00004 2.13032 A26 2.04132 0.00000 0.00000 -0.00001 -0.00001 2.04131 A27 1.88971 0.00000 0.00000 0.00012 0.00012 1.88983 A28 1.79377 0.00000 0.00000 -0.00001 -0.00001 1.79376 A29 1.92910 0.00000 0.00000 -0.00011 -0.00011 1.92899 A30 1.95271 0.00000 0.00000 0.00001 0.00001 1.95272 A31 1.93629 0.00000 0.00000 -0.00001 -0.00001 1.93627 A32 1.95640 0.00000 0.00000 0.00001 0.00001 1.95641 D1 -2.38029 0.00000 0.00000 -0.00027 -0.00027 -2.38056 D2 1.12948 -0.00001 0.00000 -0.00035 -0.00035 1.12913 D3 0.65264 0.00000 0.00000 -0.00019 -0.00019 0.65245 D4 -2.12078 0.00000 0.00000 -0.00026 -0.00026 -2.12105 D5 0.36578 0.00000 0.00000 -0.00009 -0.00009 0.36570 D6 -2.66608 0.00000 0.00000 -0.00002 -0.00002 -2.66610 D7 -2.66141 -0.00001 0.00000 -0.00018 -0.00018 -2.66158 D8 0.58992 0.00000 0.00000 -0.00011 -0.00011 0.58980 D9 -2.82276 0.00001 0.00000 0.00023 0.00023 -2.82253 D10 0.37762 0.00000 0.00000 -0.00014 -0.00014 0.37748 D11 0.66264 0.00001 0.00000 0.00018 0.00018 0.66282 D12 -2.42017 0.00000 0.00000 -0.00018 -0.00018 -2.42035 D13 1.04906 0.00001 0.00000 0.00036 0.00036 1.04941 D14 -2.19718 0.00000 0.00000 0.00029 0.00029 -2.19689 D15 -2.48459 0.00002 0.00000 0.00039 0.00039 -2.48420 D16 0.55237 0.00001 0.00000 0.00032 0.00032 0.55269 D17 0.38096 0.00000 0.00000 0.00491 0.00491 0.38587 D18 -2.76439 -0.00001 0.00000 0.00460 0.00460 -2.75979 D19 -3.12278 0.00001 0.00000 0.00492 0.00492 -3.11785 D20 0.01506 0.00000 0.00000 0.00461 0.00461 0.01966 D21 -3.02888 0.00002 0.00000 0.00258 0.00258 -3.02630 D22 0.16801 0.00001 0.00000 0.00225 0.00225 0.17026 D23 1.43466 0.00000 0.00000 -0.00130 -0.00130 1.43336 D24 -2.78514 0.00000 0.00000 -0.00132 -0.00132 -2.78646 D25 -0.69146 0.00000 0.00000 -0.00129 -0.00129 -0.69275 D26 -3.07771 0.00000 0.00000 -0.00007 -0.00007 -3.07778 D27 0.06048 0.00000 0.00000 -0.00036 -0.00036 0.06012 D28 1.35483 0.00000 0.00000 -0.00177 -0.00177 1.35306 D29 -2.85995 0.00000 0.00000 -0.00171 -0.00171 -2.86167 D30 -0.76933 0.00000 0.00000 -0.00176 -0.00176 -0.77109 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010786 0.001800 NO RMS Displacement 0.002763 0.001200 NO Predicted change in Energy=-6.905872D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706385 2.207900 0.283606 2 6 0 -1.656438 1.457628 -0.925534 3 6 0 0.073303 0.916959 0.159650 4 6 0 -0.759065 1.595843 1.092843 5 1 0 -2.277542 3.104213 0.449035 6 1 0 -1.666699 1.974564 -1.891541 7 1 0 0.623100 1.446708 -0.626774 8 1 0 -0.701513 1.534921 2.166774 9 6 0 -2.029998 0.027453 -1.046796 10 8 0 -1.732261 -0.736967 -1.937575 11 8 0 -2.858587 -0.336136 -0.010669 12 6 0 -3.191943 -1.748923 0.090951 13 1 0 -2.361620 -2.247441 0.605622 14 1 0 -4.102469 -1.740021 0.698084 15 1 0 -3.362095 -2.181943 -0.900553 16 6 0 0.624636 -0.421153 0.491690 17 8 0 0.235052 -1.245119 1.286071 18 8 0 1.736868 -0.631204 -0.293641 19 6 0 2.385916 -1.926456 -0.183474 20 1 0 1.795045 -2.655700 -0.747201 21 1 0 3.362475 -1.747978 -0.645360 22 1 0 2.475112 -2.223114 0.866987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423876 0.000000 3 C 2.202086 2.112333 0.000000 4 C 1.388125 2.213194 1.422874 0.000000 5 H 1.075623 2.233037 3.224019 2.235048 0.000000 6 H 2.187987 1.095673 2.890246 3.142257 2.669744 7 H 2.614327 2.299058 1.096073 2.211268 3.509760 8 H 2.238077 3.237317 2.238474 1.077196 2.810191 9 C 2.574693 1.483123 2.582752 2.941628 3.430050 10 O 3.688706 2.417896 3.223954 3.946206 4.554986 11 O 2.808254 2.345150 3.192997 3.059129 3.519225 12 C 4.230892 3.697700 4.215860 4.255601 4.951493 13 H 4.514764 4.070535 4.017607 4.192422 5.354605 14 H 4.636712 4.340987 4.978607 4.739428 5.182566 15 H 4.838836 4.019499 4.746492 5.002106 5.562472 16 C 3.519784 3.277444 1.484844 2.518787 4.566472 17 O 4.086252 3.971621 2.443270 3.016069 5.092195 18 O 4.499968 4.034480 2.317267 3.621016 5.533570 19 C 5.835923 5.323843 3.681158 4.891471 6.888799 20 H 6.080887 5.372523 4.068251 5.290072 7.154967 21 H 6.496560 5.961870 4.309128 5.584764 7.520057 22 H 6.120387 5.816416 4.016101 5.009526 7.151421 6 7 8 9 10 6 H 0.000000 7 H 2.668604 0.000000 8 H 4.194615 3.092943 0.000000 9 C 2.153328 3.038031 3.790035 0.000000 10 O 2.712714 3.469057 4.803082 1.210979 0.000000 11 O 3.208989 3.959831 3.590972 1.375615 2.267651 12 C 4.485644 5.028095 4.614641 2.408339 2.696228 13 H 4.954197 4.906536 4.415814 2.831184 3.024149 14 H 5.141719 5.851624 4.944573 3.234766 3.683843 15 H 4.597062 5.396651 5.504750 2.584048 2.412411 16 C 4.082826 2.177124 2.896689 3.100850 3.399416 17 O 4.907161 3.324980 3.062910 3.491727 3.810568 18 O 4.574667 2.381003 4.085516 3.897479 3.840385 19 C 5.878703 3.831746 5.199714 4.905444 4.631537 20 H 5.893431 4.268221 5.682021 4.681882 4.188128 21 H 6.379881 4.208390 5.933087 5.691403 5.352411 22 H 6.510344 4.373656 5.089521 5.387358 5.270312 11 12 13 14 15 11 O 0.000000 12 C 1.455136 0.000000 13 H 2.068786 1.096742 0.000000 14 H 2.005110 1.094416 1.815648 0.000000 15 H 2.110076 1.095235 1.809366 1.816340 0.000000 16 C 3.520289 4.060768 3.502290 4.911979 4.575232 17 O 3.475397 3.664208 2.865373 4.405081 4.312589 18 O 4.613603 5.068568 4.496498 6.025848 5.364005 19 C 5.483046 5.587427 4.823360 6.550652 5.798199 20 H 5.251585 5.137586 4.390292 6.140683 5.181124 21 H 6.410752 6.595647 5.880449 7.584873 6.743389 22 H 5.725321 5.739565 4.843850 6.597460 6.099088 16 17 18 19 20 16 C 0.000000 17 O 1.209024 0.000000 18 O 1.377652 2.264472 0.000000 19 C 2.413274 2.692582 1.452956 0.000000 20 H 2.810322 2.925322 2.075497 1.094858 0.000000 21 H 3.247939 3.709996 2.003370 1.094925 1.814158 22 H 2.610014 2.479914 2.103863 1.095184 1.804224 21 22 21 H 0.000000 22 H 1.816689 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 -1.672893 1.989773 0.170101 2 6 0 -1.507479 1.072228 -0.906083 3 6 0 0.409252 1.307597 -0.050109 4 6 0 -0.495837 1.865663 0.895379 5 1 0 -2.486894 2.682270 0.291818 6 1 0 -1.791095 1.364415 -1.923279 7 1 0 0.665825 1.817947 -0.985571 8 1 0 -0.306955 2.033873 1.942461 9 6 0 -1.398388 -0.398740 -0.751149 10 8 0 -0.961895 -1.192101 -1.555216 11 8 0 -1.944607 -0.791379 0.448766 12 6 0 -1.779733 -2.190787 0.811937 13 1 0 -0.781382 -2.301776 1.252187 14 1 0 -2.571677 -2.344144 1.551568 15 1 0 -1.902254 -2.837997 -0.063076 16 6 0 1.403757 0.293266 0.382155 17 8 0 1.395461 -0.440729 1.342842 18 8 0 2.432254 0.286494 -0.534400 19 6 0 3.480527 -0.700800 -0.340863 20 1 0 3.107015 -1.670395 -0.685953 21 1 0 4.288031 -0.324505 -0.977416 22 1 0 3.774437 -0.747169 0.713127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839406 0.7342097 0.6107762 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 428.8291587443 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000741 0.000000 -0.000215 Ang= -0.09 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) = -0.150584704935 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9962 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 0.000034995 -0.000017240 0.000037209 2 6 -0.000003062 0.000003234 -0.000009285 3 6 0.000009788 0.000004164 -0.000002617 4 6 -0.000039615 0.000014741 -0.000026557 5 1 0.000000416 -0.000000623 0.000000564 6 1 0.000001221 -0.000002491 -0.000000171 7 1 0.000002311 0.000001797 0.000000721 8 1 -0.000000635 0.000003109 -0.000000418 9 6 -0.000005919 -0.000003614 -0.000000931 10 8 0.000003040 -0.000000824 0.000002159 11 8 0.000003412 -0.000000383 0.000002363 12 6 -0.000004275 0.000000654 -0.000002358 13 1 0.000002653 -0.000000024 0.000002538 14 1 -0.000000528 -0.000000335 -0.000000927 15 1 0.000000575 -0.000000035 0.000000323 16 6 -0.000002040 0.000000739 -0.000004604 17 8 -0.000001216 -0.000001763 0.000001187 18 8 -0.000000441 -0.000001364 -0.000000614 19 6 -0.000000071 0.000000832 0.000001868 20 1 -0.000000932 -0.000000201 0.000000155 21 1 -0.000000713 0.000001222 -0.000000562 22 1 0.000001037 -0.000001595 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039615 RMS 0.000009389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050112 RMS 0.000006260 Search for a saddle point. Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29789 0.00027 0.00095 0.00121 0.00709 Eigenvalues --- 0.01272 0.01419 0.01621 0.01881 0.02781 Eigenvalues --- 0.03279 0.04729 0.05033 0.05903 0.06009 Eigenvalues --- 0.06042 0.06052 0.06070 0.08603 0.09453 Eigenvalues --- 0.09851 0.10170 0.10558 0.11288 0.11324 Eigenvalues --- 0.11921 0.13050 0.13264 0.14275 0.14349 Eigenvalues --- 0.14580 0.14927 0.14999 0.15314 0.17217 Eigenvalues --- 0.17976 0.19702 0.21568 0.21898 0.25879 Eigenvalues --- 0.25933 0.26245 0.26270 0.26511 0.26715 Eigenvalues --- 0.26773 0.27679 0.27706 0.28479 0.35939 Eigenvalues --- 0.36282 0.37985 0.38986 0.41229 0.50648 Eigenvalues --- 0.50986 0.72364 0.80588 0.90864 0.91188 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 -0.42896 -0.41937 0.30199 -0.27693 0.23280 D1 A3 D13 A2 A12 1 0.21666 0.21512 0.21325 0.18998 0.18812 RFO step: Lambda0=1.721306903D-09 Lambda=-2.44315538D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091684 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69074 0.00001 0.00000 0.00001 0.00001 2.69075 R2 2.62318 -0.00005 0.00000 -0.00015 -0.00015 2.62303 R3 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 R4 2.07052 0.00000 0.00000 -0.00003 -0.00003 2.07049 R5 2.80270 0.00000 0.00000 0.00003 0.00003 2.80273 R6 2.68884 0.00001 0.00000 0.00001 0.00001 2.68885 R7 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R8 2.80595 0.00000 0.00000 -0.00001 -0.00001 2.80594 R9 2.03561 0.00000 0.00000 0.00001 0.00001 2.03562 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59954 0.00000 0.00000 -0.00001 -0.00001 2.59953 R12 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R13 2.07254 0.00000 0.00000 0.00001 0.00001 2.07255 R14 2.06815 0.00000 0.00000 -0.00001 -0.00001 2.06814 R15 2.06969 0.00000 0.00000 0.00001 0.00001 2.06970 R16 2.28472 0.00000 0.00000 0.00000 0.00000 2.28472 R17 2.60338 0.00000 0.00000 0.00000 0.00000 2.60339 R18 2.74569 0.00000 0.00000 0.00000 0.00000 2.74569 R19 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R20 2.06911 0.00000 0.00000 0.00001 0.00001 2.06911 R21 2.06960 0.00000 0.00000 -0.00002 -0.00002 2.06958 A1 1.81191 -0.00001 0.00000 0.00005 0.00005 1.81195 A2 2.19977 0.00001 0.00000 -0.00003 -0.00003 2.19974 A3 2.26548 0.00000 0.00000 -0.00001 -0.00001 2.26546 A4 2.09412 0.00001 0.00000 0.00008 0.00008 2.09421 A5 2.17573 -0.00001 0.00000 -0.00007 -0.00007 2.17566 A6 1.96114 0.00000 0.00000 0.00003 0.00003 1.96117 A7 2.13341 0.00000 0.00000 -0.00001 -0.00001 2.13340 A8 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A9 1.99298 0.00000 0.00000 0.00002 0.00002 1.99300 A10 1.80006 0.00000 0.00000 0.00005 0.00005 1.80010 A11 2.26869 0.00000 0.00000 -0.00003 -0.00003 2.26866 A12 2.20884 0.00000 0.00000 -0.00001 -0.00001 2.20883 A13 2.22298 0.00000 0.00000 -0.00001 -0.00001 2.22297 A14 1.92304 0.00000 0.00000 -0.00001 -0.00001 1.92303 A15 2.13566 0.00000 0.00000 0.00002 0.00002 2.13568 A16 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A17 1.87617 0.00000 0.00000 -0.00009 -0.00009 1.87608 A18 1.79409 0.00000 0.00000 0.00004 0.00004 1.79413 A19 1.93503 0.00000 0.00000 0.00005 0.00005 1.93507 A20 1.95329 0.00000 0.00000 0.00002 0.00002 1.95331 A21 1.94199 0.00000 0.00000 0.00000 0.00000 1.94199 A22 1.95646 0.00000 0.00000 -0.00002 -0.00002 1.95645 A23 2.26718 0.00000 0.00000 0.00000 0.00000 2.26718 A24 1.88567 0.00000 0.00000 0.00002 0.00002 1.88569 A25 2.13032 0.00000 0.00000 -0.00002 -0.00002 2.13031 A26 2.04131 0.00000 0.00000 -0.00006 -0.00006 2.04125 A27 1.88983 0.00000 0.00000 0.00018 0.00018 1.89001 A28 1.79376 0.00000 0.00000 -0.00009 -0.00009 1.79367 A29 1.92899 0.00000 0.00000 -0.00010 -0.00010 1.92889 A30 1.95272 0.00000 0.00000 0.00001 0.00001 1.95273 A31 1.93627 0.00000 0.00000 -0.00003 -0.00003 1.93625 A32 1.95641 0.00000 0.00000 0.00003 0.00003 1.95644 D1 -2.38056 0.00000 0.00000 0.00002 0.00002 -2.38053 D2 1.12913 0.00000 0.00000 -0.00012 -0.00012 1.12901 D3 0.65245 0.00000 0.00000 0.00006 0.00006 0.65252 D4 -2.12105 0.00000 0.00000 -0.00008 -0.00008 -2.12113 D5 0.36570 0.00001 0.00000 0.00005 0.00005 0.36575 D6 -2.66610 0.00001 0.00000 -0.00005 -0.00005 -2.66615 D7 -2.66158 0.00000 0.00000 0.00001 0.00001 -2.66157 D8 0.58980 0.00000 0.00000 -0.00009 -0.00009 0.58972 D9 -2.82253 0.00000 0.00000 0.00018 0.00018 -2.82235 D10 0.37748 0.00000 0.00000 0.00017 0.00017 0.37765 D11 0.66282 0.00000 0.00000 0.00003 0.00003 0.66285 D12 -2.42035 0.00000 0.00000 0.00002 0.00002 -2.42034 D13 1.04941 0.00000 0.00000 0.00000 0.00000 1.04941 D14 -2.19689 0.00000 0.00000 0.00009 0.00009 -2.19680 D15 -2.48420 0.00001 0.00000 0.00007 0.00007 -2.48413 D16 0.55269 0.00001 0.00000 0.00016 0.00016 0.55284 D17 0.38587 0.00000 0.00000 0.00037 0.00037 0.38624 D18 -2.75979 0.00000 0.00000 0.00035 0.00035 -2.75945 D19 -3.11785 0.00000 0.00000 0.00042 0.00042 -3.11743 D20 0.01966 0.00000 0.00000 0.00040 0.00040 0.02006 D21 -3.02630 0.00000 0.00000 0.00002 0.00002 -3.02628 D22 0.17026 0.00000 0.00000 0.00001 0.00001 0.17027 D23 1.43336 0.00000 0.00000 0.00096 0.00096 1.43432 D24 -2.78646 0.00000 0.00000 0.00097 0.00097 -2.78550 D25 -0.69275 0.00000 0.00000 0.00099 0.00099 -0.69176 D26 -3.07778 0.00000 0.00000 -0.00009 -0.00009 -3.07787 D27 0.06012 0.00000 0.00000 -0.00011 -0.00011 0.06001 D28 1.35306 0.00000 0.00000 -0.00255 -0.00255 1.35051 D29 -2.86167 0.00000 0.00000 -0.00251 -0.00251 -2.86417 D30 -0.77109 0.00000 0.00000 -0.00258 -0.00258 -0.77366 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003932 0.001800 NO RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-1.135511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706343 2.207834 0.283767 2 6 0 -1.656502 1.457744 -0.925499 3 6 0 0.073305 0.916881 0.159618 4 6 0 -0.759094 1.595663 1.092867 5 1 0 -2.277471 3.104145 0.449344 6 1 0 -1.666745 1.974745 -1.891456 7 1 0 0.623143 1.446734 -0.626710 8 1 0 -0.701531 1.534654 2.166798 9 6 0 -2.030053 0.027556 -1.046835 10 8 0 -1.732270 -0.736818 -1.937635 11 8 0 -2.858668 -0.336067 -0.010748 12 6 0 -3.192021 -1.748857 0.090853 13 1 0 -2.362109 -2.247121 0.606444 14 1 0 -4.103137 -1.739936 0.697095 15 1 0 -3.361162 -2.182157 -0.900707 16 6 0 0.624534 -0.421315 0.491461 17 8 0 0.234646 -1.245536 1.285429 18 8 0 1.737075 -0.631130 -0.293498 19 6 0 2.386104 -1.926393 -0.183312 20 1 0 1.794178 -2.656216 -0.745182 21 1 0 3.361819 -1.748419 -0.647178 22 1 0 2.477193 -2.221956 0.867282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423883 0.000000 3 C 2.202072 2.112402 0.000000 4 C 1.388048 2.213179 1.422880 0.000000 5 H 1.075629 2.233032 3.224006 2.234974 0.000000 6 H 2.188033 1.095658 2.890286 3.142247 2.669808 7 H 2.614335 2.299169 1.096074 2.211268 3.509767 8 H 2.237995 3.237311 2.238479 1.077201 2.810078 9 C 2.574665 1.483139 2.582740 2.941534 3.430039 10 O 3.688669 2.417905 3.223863 3.946072 4.554988 11 O 2.808207 2.345151 3.193019 3.059046 3.519166 12 C 4.230823 3.697714 4.215833 4.255466 4.951419 13 H 4.514508 4.070720 4.017687 4.192047 5.354241 14 H 4.636847 4.340967 4.978979 4.739777 5.182621 15 H 4.838742 4.019373 4.745934 5.001702 5.562554 16 C 3.519737 3.277463 1.484837 2.518793 4.566430 17 O 4.086139 3.971444 2.443262 3.016125 5.092101 18 O 4.500009 4.034748 2.317279 3.620977 5.533596 19 C 5.835933 5.324085 3.681147 4.891398 6.888795 20 H 6.080408 5.372557 4.067811 5.289243 7.154507 21 H 6.496527 5.961584 4.309184 5.585030 7.520062 22 H 6.120907 5.817361 4.016436 5.009856 7.151843 6 7 8 9 10 6 H 0.000000 7 H 2.668701 0.000000 8 H 4.194608 3.092924 0.000000 9 C 2.153350 3.038095 3.789954 0.000000 10 O 2.712748 3.469063 4.802955 1.210978 0.000000 11 O 3.208986 3.959899 3.590897 1.375610 2.267657 12 C 4.485669 5.028139 4.614492 2.408350 2.696268 13 H 4.954512 4.906829 4.415206 2.831564 3.024905 14 H 5.141542 5.851927 4.945087 3.234656 3.683621 15 H 4.597006 5.396167 5.504353 2.583803 2.411952 16 C 4.082812 2.177135 2.896725 3.100754 3.399202 17 O 4.906943 3.324985 3.063118 3.491287 3.809947 18 O 4.574937 2.381050 4.085398 3.897774 3.840666 19 C 5.878964 3.831791 5.199553 4.905714 4.631818 20 H 5.893872 4.268437 5.680808 4.681706 4.188301 21 H 6.379391 4.208298 5.933620 5.690879 5.351482 22 H 6.511156 4.373649 5.089710 5.388823 5.271885 11 12 13 14 15 11 O 0.000000 12 C 1.455137 0.000000 13 H 2.068726 1.096748 0.000000 14 H 2.005142 1.094413 1.815663 0.000000 15 H 2.110113 1.095239 1.809374 1.816331 0.000000 16 C 3.520253 4.060659 3.502403 4.912425 4.574327 17 O 3.475026 3.663659 2.864844 4.405330 4.311182 18 O 4.613878 5.068830 4.497181 6.026508 5.363433 19 C 5.483297 5.587680 4.824117 6.551345 5.797512 20 H 5.250853 5.136578 4.389644 6.139874 5.179426 21 H 6.410479 6.595265 5.880784 7.585032 6.741727 22 H 5.727035 5.741660 4.846392 6.600155 6.100308 16 17 18 19 20 16 C 0.000000 17 O 1.209023 0.000000 18 O 1.377654 2.264464 0.000000 19 C 2.413235 2.692496 1.452957 0.000000 20 H 2.809294 2.923275 2.075632 1.094859 0.000000 21 H 3.248143 3.710401 2.003301 1.094928 1.814166 22 H 2.610727 2.481383 2.103785 1.095172 1.804198 21 22 21 H 0.000000 22 H 1.816697 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 -1.672776 1.989793 0.170387 2 6 0 -1.507523 1.072423 -0.905979 3 6 0 0.409314 1.307553 -0.050005 4 6 0 -0.495777 1.865478 0.895574 5 1 0 -2.486730 2.682325 0.292269 6 1 0 -1.791117 1.364745 -1.923127 7 1 0 0.665922 1.818083 -0.985360 8 1 0 -0.306875 2.033548 1.942680 9 6 0 -1.398442 -0.398579 -0.751200 10 8 0 -0.961914 -1.191845 -1.555339 11 8 0 -1.944703 -0.791331 0.448653 12 6 0 -1.779845 -2.190767 0.811728 13 1 0 -0.781874 -2.301501 1.252917 14 1 0 -2.572458 -2.344495 1.550560 15 1 0 -1.901322 -2.837886 -0.063503 16 6 0 1.403712 0.293040 0.382057 17 8 0 1.395148 -0.441419 1.342387 18 8 0 2.432478 0.286699 -0.534202 19 6 0 3.480725 -0.700625 -0.340680 20 1 0 3.106613 -1.670702 -0.683764 21 1 0 4.287408 -0.325411 -0.978915 22 1 0 3.776045 -0.745433 0.712971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840492 0.7341979 0.6107598 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 428.8308766413 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000011 0.000013 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) = -0.150584714471 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 0.9962 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 -0.000019099 0.000018486 -0.000010312 2 6 0.000006604 -0.000011127 -0.000001995 3 6 0.000003374 0.000001977 -0.000007053 4 6 0.000014395 -0.000010510 0.000019489 5 1 -0.000002045 0.000000061 -0.000000861 6 1 -0.000001666 0.000001047 -0.000000409 7 1 -0.000000614 0.000000133 0.000001805 8 1 0.000001215 -0.000000360 0.000000566 9 6 -0.000004725 0.000005823 -0.000001448 10 8 0.000002615 -0.000002054 -0.000000570 11 8 0.000001185 0.000000268 0.000000154 12 6 -0.000002406 -0.000000254 -0.000000997 13 1 0.000002267 0.000000196 0.000001534 14 1 -0.000000246 -0.000000325 -0.000000305 15 1 0.000000177 0.000000137 0.000000267 16 6 0.000000293 0.000000805 -0.000000479 17 8 -0.000000302 -0.000002209 0.000001208 18 8 -0.000001026 -0.000003572 0.000000211 19 6 0.000000316 0.000001538 -0.000000956 20 1 -0.000000309 0.000000090 -0.000000297 21 1 0.000000099 -0.000000194 -0.000000265 22 1 -0.000000099 0.000000045 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019489 RMS 0.000005327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025948 RMS 0.000003700 Search for a saddle point. Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29778 0.00011 0.00096 0.00124 0.00707 Eigenvalues --- 0.01216 0.01419 0.01621 0.01882 0.02793 Eigenvalues --- 0.03274 0.04728 0.05028 0.05856 0.06009 Eigenvalues --- 0.06039 0.06052 0.06060 0.08592 0.09458 Eigenvalues --- 0.09857 0.10159 0.10558 0.11291 0.11325 Eigenvalues --- 0.11946 0.13048 0.13260 0.14276 0.14348 Eigenvalues --- 0.14580 0.14926 0.15000 0.15289 0.17217 Eigenvalues --- 0.17977 0.19681 0.21572 0.21900 0.25877 Eigenvalues --- 0.25933 0.26246 0.26270 0.26510 0.26715 Eigenvalues --- 0.26775 0.27678 0.27706 0.28478 0.35938 Eigenvalues --- 0.36287 0.38008 0.38988 0.41244 0.50647 Eigenvalues --- 0.50990 0.72364 0.80590 0.90864 0.91187 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 -0.42909 -0.41949 0.30124 -0.27709 0.23333 D1 A3 D13 A2 A12 1 0.21593 0.21478 0.21385 0.19050 0.18765 RFO step: Lambda0=1.624657631D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123404 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000174 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 2.69075 0.00001 0.00000 0.00000 0.00000 2.69075 R2 2.62303 0.00003 0.00000 0.00013 0.00013 2.62316 R3 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03264 R4 2.07049 0.00000 0.00000 0.00002 0.00002 2.07051 R5 2.80273 0.00000 0.00000 -0.00002 -0.00002 2.80270 R6 2.68885 0.00001 0.00000 0.00000 0.00000 2.68886 R7 2.07128 0.00000 0.00000 -0.00001 -0.00001 2.07127 R8 2.80594 0.00000 0.00000 0.00001 0.00001 2.80595 R9 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R12 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R13 2.07255 0.00000 0.00000 0.00001 0.00001 2.07256 R14 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R15 2.06970 0.00000 0.00000 0.00001 0.00001 2.06971 R16 2.28472 0.00000 0.00000 0.00000 0.00000 2.28472 R17 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R18 2.74569 0.00000 0.00000 -0.00001 -0.00001 2.74568 R19 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R20 2.06911 0.00000 0.00000 0.00001 0.00001 2.06912 R21 2.06958 0.00000 0.00000 -0.00002 -0.00002 2.06956 A1 1.81195 -0.00001 0.00000 -0.00004 -0.00004 1.81192 A2 2.19974 0.00000 0.00000 0.00001 0.00001 2.19975 A3 2.26546 0.00001 0.00000 0.00002 0.00002 2.26549 A4 2.09421 0.00000 0.00000 -0.00006 -0.00006 2.09415 A5 2.17566 0.00000 0.00000 0.00004 0.00004 2.17570 A6 1.96117 0.00000 0.00000 -0.00002 -0.00002 1.96116 A7 2.13340 0.00000 0.00000 0.00002 0.00002 2.13342 A8 2.09501 0.00000 0.00000 -0.00002 -0.00002 2.09499 A9 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A10 1.80010 -0.00001 0.00000 -0.00003 -0.00003 1.80007 A11 2.26866 0.00001 0.00000 0.00003 0.00003 2.26869 A12 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A13 2.22297 0.00000 0.00000 0.00001 0.00001 2.22298 A14 1.92303 0.00000 0.00000 0.00000 0.00000 1.92302 A15 2.13568 0.00000 0.00000 0.00000 0.00000 2.13568 A16 2.03446 0.00000 0.00000 0.00002 0.00002 2.03448 A17 1.87608 0.00000 0.00000 -0.00008 -0.00008 1.87600 A18 1.79413 0.00000 0.00000 0.00004 0.00004 1.79417 A19 1.93507 0.00000 0.00000 0.00004 0.00004 1.93511 A20 1.95331 0.00000 0.00000 0.00001 0.00001 1.95332 A21 1.94199 0.00000 0.00000 0.00001 0.00001 1.94200 A22 1.95645 0.00000 0.00000 -0.00002 -0.00002 1.95643 A23 2.26718 0.00000 0.00000 0.00000 0.00000 2.26718 A24 1.88569 0.00000 0.00000 0.00002 0.00002 1.88571 A25 2.13031 0.00000 0.00000 -0.00002 -0.00002 2.13029 A26 2.04125 0.00000 0.00000 -0.00005 -0.00005 2.04120 A27 1.89001 0.00000 0.00000 0.00020 0.00020 1.89022 A28 1.79367 0.00000 0.00000 -0.00008 -0.00008 1.79359 A29 1.92889 0.00000 0.00000 -0.00014 -0.00014 1.92875 A30 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A31 1.93625 0.00000 0.00000 -0.00001 -0.00001 1.93623 A32 1.95644 0.00000 0.00000 0.00003 0.00003 1.95647 D1 -2.38053 0.00000 0.00000 -0.00010 -0.00010 -2.38064 D2 1.12901 0.00000 0.00000 0.00001 0.00001 1.12902 D3 0.65252 0.00000 0.00000 -0.00012 -0.00012 0.65240 D4 -2.12113 0.00000 0.00000 0.00000 0.00000 -2.12113 D5 0.36575 0.00000 0.00000 0.00001 0.00001 0.36576 D6 -2.66615 0.00000 0.00000 0.00006 0.00006 -2.66609 D7 -2.66157 0.00000 0.00000 0.00003 0.00003 -2.66155 D8 0.58972 0.00000 0.00000 0.00007 0.00007 0.58979 D9 -2.82235 0.00000 0.00000 0.00001 0.00001 -2.82234 D10 0.37765 0.00000 0.00000 -0.00004 -0.00004 0.37760 D11 0.66285 0.00000 0.00000 0.00013 0.00013 0.66298 D12 -2.42034 0.00000 0.00000 0.00007 0.00007 -2.42026 D13 1.04941 0.00000 0.00000 -0.00002 -0.00002 1.04939 D14 -2.19680 0.00000 0.00000 -0.00006 -0.00006 -2.19686 D15 -2.48413 0.00000 0.00000 0.00000 0.00000 -2.48413 D16 0.55284 0.00000 0.00000 -0.00004 -0.00004 0.55280 D17 0.38624 0.00000 0.00000 -0.00034 -0.00034 0.38591 D18 -2.75945 0.00000 0.00000 -0.00040 -0.00040 -2.75984 D19 -3.11743 0.00000 0.00000 -0.00031 -0.00031 -3.11775 D20 0.02006 0.00000 0.00000 -0.00037 -0.00037 0.01969 D21 -3.02628 0.00000 0.00000 0.00011 0.00011 -3.02616 D22 0.17027 0.00000 0.00000 0.00006 0.00006 0.17033 D23 1.43432 0.00000 0.00000 0.00077 0.00077 1.43509 D24 -2.78550 0.00000 0.00000 0.00077 0.00077 -2.78473 D25 -0.69176 0.00000 0.00000 0.00079 0.00079 -0.69097 D26 -3.07787 0.00000 0.00000 0.00001 0.00001 -3.07786 D27 0.06001 0.00000 0.00000 -0.00004 -0.00004 0.05997 D28 1.35051 0.00000 0.00000 -0.00280 -0.00280 1.34771 D29 -2.86417 0.00000 0.00000 -0.00275 -0.00275 -2.86693 D30 -0.77366 0.00000 0.00000 -0.00283 -0.00283 -0.77649 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005478 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-4.604049D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706441 2.207868 0.283865 2 6 0 -1.656374 1.457829 -0.925425 3 6 0 0.073297 0.916985 0.159869 4 6 0 -0.759234 1.595646 1.093090 5 1 0 -2.277624 3.104148 0.449396 6 1 0 -1.666592 1.974921 -1.891343 7 1 0 0.623190 1.446913 -0.626360 8 1 0 -0.701812 1.534510 2.167017 9 6 0 -2.029835 0.027644 -1.046936 10 8 0 -1.731858 -0.736659 -1.937736 11 8 0 -2.858568 -0.336107 -0.010988 12 6 0 -3.191771 -1.748938 0.090561 13 1 0 -2.362194 -2.246896 0.606997 14 1 0 -4.103434 -1.740110 0.695976 15 1 0 -3.359929 -2.182481 -0.901063 16 6 0 0.624531 -0.421226 0.491671 17 8 0 0.234755 -1.245399 1.285745 18 8 0 1.736876 -0.631176 -0.293530 19 6 0 2.385784 -1.926496 -0.183359 20 1 0 1.792251 -2.657043 -0.742588 21 1 0 3.360296 -1.749365 -0.650077 22 1 0 2.479578 -2.220532 0.867415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423885 0.000000 3 C 2.202095 2.112377 0.000000 4 C 1.388115 2.213201 1.422881 0.000000 5 H 1.075624 2.233037 3.224025 2.235045 0.000000 6 H 2.188009 1.095667 2.890314 3.142291 2.669752 7 H 2.614334 2.299124 1.096068 2.211273 3.509758 8 H 2.238069 3.237324 2.238476 1.077197 2.810190 9 C 2.574683 1.483127 2.582725 2.941560 3.430056 10 O 3.688685 2.417902 3.223829 3.946081 4.555004 11 O 2.808228 2.345138 3.193002 3.059062 3.519205 12 C 4.230825 3.697705 4.215757 4.255413 4.951451 13 H 4.514350 4.070809 4.017671 4.191766 5.354032 14 H 4.637018 4.340951 4.979221 4.740110 5.182781 15 H 4.838723 4.019272 4.745451 5.001451 5.562695 16 C 3.519766 3.277428 1.484843 2.518787 4.566459 17 O 4.086203 3.971534 2.443270 3.016068 5.092159 18 O 4.499999 4.034523 2.317298 3.621052 5.533606 19 C 5.835887 5.323848 3.681139 4.891416 6.888768 20 H 6.079623 5.372021 4.067297 5.288209 7.153742 21 H 6.496442 5.960611 4.309268 5.585540 7.520077 22 H 6.121602 5.818136 4.016817 5.010394 7.152477 6 7 8 9 10 6 H 0.000000 7 H 2.668722 0.000000 8 H 4.194645 3.092937 0.000000 9 C 2.153336 3.038051 3.789959 0.000000 10 O 2.712762 3.468998 4.802937 1.210981 0.000000 11 O 3.208955 3.959859 3.590892 1.375610 2.267659 12 C 4.485670 5.028058 4.614389 2.408368 2.696301 13 H 4.954725 4.906926 4.414699 2.831871 3.025526 14 H 5.141388 5.852065 4.945516 3.234581 3.683440 15 H 4.596960 5.395666 5.504064 2.583618 2.411578 16 C 4.082832 2.177141 2.896700 3.100718 3.399130 17 O 4.907083 3.324992 3.062954 3.491477 3.810146 18 O 4.574751 2.381077 4.085546 3.897407 3.840138 19 C 5.878777 3.831824 5.199623 4.905316 4.631255 20 H 5.893923 4.268802 5.679372 4.680653 4.187553 21 H 6.378138 4.208148 5.934692 5.689356 5.349174 22 H 6.511781 4.373522 5.090240 5.390162 5.273229 11 12 13 14 15 11 O 0.000000 12 C 1.455138 0.000000 13 H 2.068673 1.096752 0.000000 14 H 2.005172 1.094412 1.815672 0.000000 15 H 2.110141 1.095242 1.809383 1.816322 0.000000 16 C 3.520211 4.060525 3.502413 4.912723 4.573581 17 O 3.475194 3.663754 2.864933 4.405956 4.310685 18 O 4.613568 5.068380 4.497097 6.026449 5.362189 19 C 5.482908 5.587099 4.823963 6.551177 5.796020 20 H 5.249010 5.134127 4.387370 6.137535 5.176416 21 H 6.409368 6.593794 5.880023 7.584142 6.738843 22 H 5.728739 5.743701 4.848842 6.602745 6.101541 16 17 18 19 20 16 C 0.000000 17 O 1.209024 0.000000 18 O 1.377655 2.264453 0.000000 19 C 2.413196 2.692413 1.452953 0.000000 20 H 2.808174 2.921073 2.075779 1.094859 0.000000 21 H 3.248377 3.710848 2.003238 1.094931 1.814167 22 H 2.611491 2.482965 2.103676 1.095162 1.804181 21 22 21 H 0.000000 22 H 1.816712 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 -1.673107 1.989617 0.170225 2 6 0 -1.507618 1.072186 -0.906056 3 6 0 0.409125 1.307693 -0.050037 4 6 0 -0.496063 1.865526 0.895505 5 1 0 -2.487177 2.682025 0.291998 6 1 0 -1.791304 1.364397 -1.923220 7 1 0 0.665662 1.818192 -0.985421 8 1 0 -0.307211 2.033641 1.942609 9 6 0 -1.398300 -0.398779 -0.751207 10 8 0 -0.961570 -1.192014 -1.555272 11 8 0 -1.944534 -0.791561 0.448648 12 6 0 -1.779350 -2.190916 0.811893 13 1 0 -0.781668 -2.301115 1.253880 14 1 0 -2.572477 -2.345015 1.550093 15 1 0 -1.899808 -2.838143 -0.063402 16 6 0 1.403665 0.293347 0.382110 17 8 0 1.395337 -0.440843 1.342649 18 8 0 2.432216 0.286727 -0.534389 19 6 0 3.480489 -0.700540 -0.340736 20 1 0 3.105481 -1.671377 -0.680680 21 1 0 4.285939 -0.327055 -0.981542 22 1 0 3.777923 -0.742840 0.712413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839753 0.7342564 0.6108070 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 428.8335094103 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000010 -0.000059 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) = -0.150584712835 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9962 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 0.000025112 -0.000018629 0.000018067 2 6 -0.000005967 0.000008190 0.000000030 3 6 0.000002247 0.000002027 0.000005223 4 6 -0.000021744 0.000010660 -0.000024323 5 1 0.000000749 -0.000000886 0.000001002 6 1 0.000001783 -0.000001325 0.000000186 7 1 0.000000908 0.000000956 0.000000062 8 1 -0.000001566 0.000001854 -0.000000550 9 6 0.000001158 -0.000003523 0.000000104 10 8 -0.000000236 0.000000396 0.000000921 11 8 -0.000000232 -0.000000309 0.000000892 12 6 -0.000000569 0.000000330 -0.000000710 13 1 0.000000539 -0.000000095 0.000000427 14 1 0.000000103 0.000000027 0.000000021 15 1 -0.000000220 0.000000057 0.000000049 16 6 -0.000001194 0.000000883 -0.000000950 17 8 -0.000000054 0.000000090 0.000000513 18 8 -0.000001873 -0.000000895 -0.000001726 19 6 0.000000790 0.000000317 0.000000969 20 1 0.000000101 0.000000505 -0.000000523 21 1 0.000000255 -0.000000207 0.000000372 22 1 -0.000000089 -0.000000423 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025112 RMS 0.000006357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034352 RMS 0.000004038 Search for a saddle point. Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29761 0.00020 0.00091 0.00128 0.00705 Eigenvalues --- 0.01156 0.01421 0.01622 0.01884 0.02794 Eigenvalues --- 0.03267 0.04728 0.05024 0.05810 0.06009 Eigenvalues --- 0.06035 0.06052 0.06057 0.08582 0.09463 Eigenvalues --- 0.09864 0.10155 0.10559 0.11293 0.11325 Eigenvalues --- 0.11968 0.13048 0.13257 0.14278 0.14346 Eigenvalues --- 0.14582 0.14926 0.15001 0.15264 0.17217 Eigenvalues --- 0.17978 0.19665 0.21575 0.21902 0.25876 Eigenvalues --- 0.25933 0.26247 0.26270 0.26511 0.26716 Eigenvalues --- 0.26779 0.27677 0.27706 0.28477 0.35938 Eigenvalues --- 0.36292 0.38046 0.38990 0.41260 0.50647 Eigenvalues --- 0.50995 0.72364 0.80594 0.90863 0.91186 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42921 0.41960 -0.30055 0.27735 -0.23393 D1 A3 D13 A2 R6 1 -0.21508 -0.21438 -0.21429 -0.19109 -0.18763 RFO step: Lambda0=2.983707725D-11 Lambda=-1.04723446D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107204 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000144 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 2.69075 0.00000 0.00000 0.00000 0.00000 2.69075 R2 2.62316 -0.00003 0.00000 -0.00005 -0.00005 2.62311 R3 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R4 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07051 R5 2.80270 0.00000 0.00000 0.00001 0.00001 2.80271 R6 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R7 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R8 2.80595 0.00000 0.00000 -0.00001 -0.00001 2.80594 R9 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R12 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R13 2.07256 0.00000 0.00000 -0.00001 -0.00001 2.07255 R14 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R15 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R16 2.28472 0.00000 0.00000 0.00000 0.00000 2.28473 R17 2.60339 0.00000 0.00000 -0.00001 -0.00001 2.60338 R18 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R19 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R20 2.06912 0.00000 0.00000 -0.00001 -0.00001 2.06911 R21 2.06956 0.00000 0.00000 0.00002 0.00002 2.06958 A1 1.81192 0.00000 0.00000 0.00001 0.00001 1.81193 A2 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 A3 2.26549 0.00000 0.00000 -0.00001 -0.00001 2.26548 A4 2.09415 0.00000 0.00000 0.00002 0.00002 2.09417 A5 2.17570 0.00000 0.00000 -0.00001 -0.00001 2.17568 A6 1.96116 0.00000 0.00000 0.00000 0.00000 1.96116 A7 2.13342 0.00000 0.00000 0.00000 0.00000 2.13341 A8 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A9 1.99301 0.00000 0.00000 0.00000 0.00000 1.99301 A10 1.80007 0.00000 0.00000 0.00001 0.00001 1.80008 A11 2.26869 0.00000 0.00000 -0.00001 -0.00001 2.26868 A12 2.20883 0.00000 0.00000 0.00000 0.00000 2.20882 A13 2.22298 0.00000 0.00000 0.00001 0.00001 2.22298 A14 1.92302 0.00000 0.00000 0.00000 0.00000 1.92302 A15 2.13568 0.00000 0.00000 -0.00001 -0.00001 2.13567 A16 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A17 1.87600 0.00000 0.00000 0.00003 0.00003 1.87604 A18 1.79417 0.00000 0.00000 -0.00001 -0.00001 1.79415 A19 1.93511 0.00000 0.00000 -0.00001 -0.00001 1.93510 A20 1.95332 0.00000 0.00000 -0.00001 -0.00001 1.95332 A21 1.94200 0.00000 0.00000 0.00000 0.00000 1.94200 A22 1.95643 0.00000 0.00000 0.00000 0.00000 1.95644 A23 2.26718 0.00000 0.00000 -0.00001 -0.00001 2.26717 A24 1.88571 0.00000 0.00000 -0.00001 -0.00001 1.88569 A25 2.13029 0.00000 0.00000 0.00002 0.00002 2.13031 A26 2.04120 0.00000 0.00000 0.00006 0.00006 2.04126 A27 1.89022 0.00000 0.00000 -0.00023 -0.00023 1.88999 A28 1.79359 0.00000 0.00000 0.00009 0.00009 1.79367 A29 1.92875 0.00000 0.00000 0.00015 0.00015 1.92890 A30 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A31 1.93623 0.00000 0.00000 0.00002 0.00002 1.93625 A32 1.95647 0.00000 0.00000 -0.00003 -0.00003 1.95644 D1 -2.38064 0.00000 0.00000 0.00004 0.00004 -2.38060 D2 1.12902 0.00000 0.00000 0.00001 0.00001 1.12903 D3 0.65240 0.00000 0.00000 0.00005 0.00005 0.65244 D4 -2.12113 0.00000 0.00000 0.00002 0.00002 -2.12111 D5 0.36576 0.00000 0.00000 0.00000 0.00000 0.36576 D6 -2.66609 0.00000 0.00000 -0.00001 -0.00001 -2.66610 D7 -2.66155 0.00000 0.00000 -0.00001 -0.00001 -2.66156 D8 0.58979 0.00000 0.00000 -0.00002 -0.00002 0.58977 D9 -2.82234 0.00000 0.00000 -0.00002 -0.00002 -2.82236 D10 0.37760 0.00000 0.00000 0.00001 0.00001 0.37761 D11 0.66298 0.00000 0.00000 -0.00004 -0.00004 0.66293 D12 -2.42026 0.00000 0.00000 -0.00002 -0.00002 -2.42028 D13 1.04939 0.00000 0.00000 0.00000 0.00000 1.04939 D14 -2.19686 0.00000 0.00000 0.00000 0.00000 -2.19686 D15 -2.48413 0.00000 0.00000 0.00000 0.00000 -2.48413 D16 0.55280 0.00000 0.00000 0.00001 0.00001 0.55281 D17 0.38591 0.00000 0.00000 -0.00033 -0.00033 0.38558 D18 -2.75984 0.00000 0.00000 -0.00028 -0.00028 -2.76013 D19 -3.11775 0.00000 0.00000 -0.00033 -0.00033 -3.11807 D20 0.01969 0.00000 0.00000 -0.00028 -0.00028 0.01941 D21 -3.02616 0.00000 0.00000 -0.00010 -0.00010 -3.02627 D22 0.17033 0.00000 0.00000 -0.00008 -0.00008 0.17025 D23 1.43509 0.00000 0.00000 -0.00023 -0.00023 1.43486 D24 -2.78473 0.00000 0.00000 -0.00023 -0.00023 -2.78496 D25 -0.69097 0.00000 0.00000 -0.00024 -0.00024 -0.69121 D26 -3.07786 0.00000 0.00000 0.00006 0.00006 -3.07780 D27 0.05997 0.00000 0.00000 0.00010 0.00010 0.06007 D28 1.34771 0.00000 0.00000 0.00309 0.00309 1.35080 D29 -2.86693 0.00000 0.00000 0.00303 0.00303 -2.86389 D30 -0.77649 0.00000 0.00000 0.00312 0.00312 -0.77337 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005033 0.001800 NO RMS Displacement 0.001072 0.001200 YES Predicted change in Energy=-5.221251D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706431 2.207872 0.283739 2 6 0 -1.656386 1.457722 -0.925482 3 6 0 0.073347 0.917052 0.159818 4 6 0 -0.759190 1.595784 1.092983 5 1 0 -2.277647 3.104144 0.449210 6 1 0 -1.666626 1.974706 -1.891455 7 1 0 0.623198 1.446920 -0.626486 8 1 0 -0.701733 1.534770 2.166917 9 6 0 -2.029821 0.027512 -1.046828 10 8 0 -1.731879 -0.736878 -1.937562 11 8 0 -2.858519 -0.336142 -0.010814 12 6 0 -3.191795 -1.748948 0.090814 13 1 0 -2.362130 -2.247003 0.607007 14 1 0 -4.103287 -1.740044 0.696489 15 1 0 -3.360272 -2.182455 -0.900771 16 6 0 0.624642 -0.421098 0.491750 17 8 0 0.235085 -1.245070 1.286142 18 8 0 1.736759 -0.631222 -0.293722 19 6 0 2.385696 -1.926533 -0.183586 20 1 0 1.793547 -2.656333 -0.745251 21 1 0 3.361309 -1.748698 -0.647720 22 1 0 2.477026 -2.222024 0.867009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423884 0.000000 3 C 2.202086 2.112387 0.000000 4 C 1.388090 2.213193 1.422881 0.000000 5 H 1.075626 2.233036 3.224018 2.235018 0.000000 6 H 2.188017 1.095664 2.890305 3.142275 2.669773 7 H 2.614331 2.299135 1.096070 2.211273 3.509759 8 H 2.238044 3.237319 2.238475 1.077199 2.810152 9 C 2.574676 1.483131 2.582749 2.941559 3.430045 10 O 3.688683 2.417907 3.223869 3.946092 4.554997 11 O 2.808215 2.345141 3.193032 3.059066 3.519176 12 C 4.230833 3.697711 4.215859 4.255483 4.951425 13 H 4.514460 4.070821 4.017806 4.191968 5.354139 14 H 4.636951 4.340947 4.979201 4.740036 5.182689 15 H 4.838721 4.019294 4.745686 5.001577 5.562612 16 C 3.519752 3.277438 1.484840 2.518786 4.566445 17 O 4.086209 3.971653 2.443263 3.016014 5.092144 18 O 4.499942 4.034382 2.317280 3.621086 5.533566 19 C 5.835855 5.323722 3.681149 4.891487 6.888752 20 H 6.080227 5.372148 4.067840 5.289241 7.154331 21 H 6.496465 5.961170 4.309180 5.585170 7.520050 22 H 6.120906 5.817100 4.016415 5.009971 7.151890 6 7 8 9 10 6 H 0.000000 7 H 2.668707 0.000000 8 H 4.194632 3.092937 0.000000 9 C 2.153339 3.038078 3.789960 0.000000 10 O 2.712761 3.469047 4.802951 1.210979 0.000000 11 O 3.208961 3.959888 3.590898 1.375612 2.267656 12 C 4.485658 5.028147 4.614479 2.408365 2.696284 13 H 4.954681 4.907011 4.414979 2.831787 3.025314 14 H 5.141414 5.852065 4.945416 3.234605 3.683496 15 H 4.596942 5.395890 5.504208 2.583678 2.411699 16 C 4.082824 2.177141 2.896701 3.100750 3.399186 17 O 4.907197 3.324994 3.062826 3.491706 3.810443 18 O 4.574565 2.381056 4.085647 3.897207 3.839898 19 C 5.878588 3.831807 5.199779 4.905127 4.630997 20 H 5.893480 4.268549 5.680889 4.681038 4.187426 21 H 6.378930 4.208287 5.933941 5.690211 5.350517 22 H 6.510877 4.373598 5.089968 5.388400 5.271258 11 12 13 14 15 11 O 0.000000 12 C 1.455137 0.000000 13 H 2.068694 1.096749 0.000000 14 H 2.005160 1.094413 1.815666 0.000000 15 H 2.110131 1.095241 1.809378 1.816325 0.000000 16 C 3.520256 4.060680 3.502573 4.912723 4.573952 17 O 3.475433 3.664179 2.865418 4.406151 4.311366 18 O 4.613425 5.068315 4.496993 6.026287 5.362327 19 C 5.482790 5.587060 4.823856 6.551046 5.796206 20 H 5.250181 5.135755 4.389283 6.139287 5.177895 21 H 6.409932 6.594589 5.880511 7.584667 6.740314 22 H 5.726707 5.741237 4.846200 6.600144 6.099234 16 17 18 19 20 16 C 0.000000 17 O 1.209025 0.000000 18 O 1.377651 2.264465 0.000000 19 C 2.413239 2.692511 1.452955 0.000000 20 H 2.809411 2.923529 2.075615 1.094859 0.000000 21 H 3.248117 3.710356 2.003305 1.094928 1.814164 22 H 2.610648 2.481211 2.103792 1.095174 1.804204 21 22 21 H 0.000000 22 H 1.816700 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 -1.673118 1.989599 0.170039 2 6 0 -1.507571 1.072093 -0.906168 3 6 0 0.409139 1.307738 -0.050088 4 6 0 -0.496117 1.865615 0.895361 5 1 0 -2.487218 2.681987 0.291738 6 1 0 -1.791197 1.364212 -1.923371 7 1 0 0.665698 1.818170 -0.985506 8 1 0 -0.307318 2.033831 1.942460 9 6 0 -1.398229 -0.398860 -0.751186 10 8 0 -0.961470 -1.192162 -1.555166 11 8 0 -1.944514 -0.791547 0.448680 12 6 0 -1.779434 -2.190896 0.811987 13 1 0 -0.781684 -2.301228 1.253780 14 1 0 -2.572433 -2.344827 1.550363 15 1 0 -1.900168 -2.838159 -0.063243 16 6 0 1.403697 0.293470 0.382189 17 8 0 1.395489 -0.440426 1.342956 18 8 0 2.432103 0.286570 -0.534465 19 6 0 3.480374 -0.700705 -0.340828 20 1 0 3.106159 -1.670880 -0.683523 21 1 0 4.286935 -0.325725 -0.979354 22 1 0 3.775912 -0.745178 0.712778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839231 0.7342601 0.6108152 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 428.8325695184 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000009 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) = -0.150584718033 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9962 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 0.000008619 -0.000004704 0.000008420 2 6 -0.000001286 0.000000972 -0.000001066 3 6 0.000001956 0.000002038 0.000000252 4 6 -0.000008386 0.000002512 -0.000007867 5 1 -0.000000229 -0.000000498 0.000000123 6 1 0.000000763 -0.000000505 -0.000000123 7 1 0.000000263 0.000000338 0.000000481 8 1 -0.000000421 0.000001278 -0.000000134 9 6 -0.000001057 -0.000000038 -0.000000358 10 8 0.000000863 -0.000000477 0.000000372 11 8 0.000000956 -0.000000196 0.000000776 12 6 -0.000001491 0.000000246 -0.000000765 13 1 0.000001063 -0.000000030 0.000000741 14 1 -0.000000087 -0.000000184 -0.000000125 15 1 -0.000000056 0.000000038 0.000000118 16 6 -0.000000831 0.000000805 -0.000001431 17 8 -0.000000357 -0.000000782 0.000000561 18 8 -0.000000661 -0.000001312 0.000000079 19 6 0.000000335 0.000000667 0.000000038 20 1 -0.000000221 0.000000215 -0.000000188 21 1 0.000000080 -0.000000214 -0.000000150 22 1 0.000000184 -0.000000167 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008619 RMS 0.000002260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012599 RMS 0.000001604 Search for a saddle point. Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29740 0.00029 0.00052 0.00127 0.00703 Eigenvalues --- 0.01114 0.01422 0.01623 0.01886 0.02814 Eigenvalues --- 0.03256 0.04727 0.05016 0.05766 0.06010 Eigenvalues --- 0.06033 0.06052 0.06056 0.08572 0.09468 Eigenvalues --- 0.09870 0.10148 0.10560 0.11297 0.11325 Eigenvalues --- 0.11999 0.13047 0.13255 0.14280 0.14344 Eigenvalues --- 0.14583 0.14926 0.15002 0.15240 0.17217 Eigenvalues --- 0.17979 0.19649 0.21576 0.21904 0.25875 Eigenvalues --- 0.25933 0.26248 0.26270 0.26510 0.26716 Eigenvalues --- 0.26785 0.27677 0.27706 0.28476 0.35938 Eigenvalues --- 0.36300 0.38100 0.38994 0.41293 0.50646 Eigenvalues --- 0.50998 0.72364 0.80599 0.90863 0.91185 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42944 0.41980 -0.30012 0.27726 -0.23462 D13 A3 D1 A2 R6 1 -0.21449 -0.21408 -0.21404 -0.19166 -0.18783 RFO step: Lambda0=1.161397367D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047709 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69075 0.00000 0.00000 0.00000 0.00000 2.69075 R2 2.62311 -0.00001 0.00000 -0.00005 -0.00005 2.62306 R3 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R4 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R5 2.80271 0.00000 0.00000 0.00001 0.00001 2.80272 R6 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R7 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R8 2.80594 0.00000 0.00000 -0.00001 -0.00001 2.80593 R9 2.03561 0.00000 0.00000 0.00001 0.00001 2.03562 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R12 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R13 2.07255 0.00000 0.00000 0.00000 0.00000 2.07256 R14 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R15 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R16 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R17 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R18 2.74569 0.00000 0.00000 0.00000 0.00000 2.74568 R19 2.06898 0.00000 0.00000 0.00000 0.00000 2.06899 R20 2.06911 0.00000 0.00000 0.00000 0.00000 2.06912 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 A1 1.81193 0.00000 0.00000 0.00002 0.00002 1.81195 A2 2.19975 0.00000 0.00000 -0.00001 -0.00001 2.19973 A3 2.26548 0.00000 0.00000 0.00000 0.00000 2.26547 A4 2.09417 0.00000 0.00000 0.00003 0.00003 2.09420 A5 2.17568 0.00000 0.00000 -0.00003 -0.00003 2.17566 A6 1.96116 0.00000 0.00000 0.00001 0.00001 1.96116 A7 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A8 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A9 1.99301 0.00000 0.00000 0.00002 0.00002 1.99303 A10 1.80008 0.00000 0.00000 0.00002 0.00002 1.80010 A11 2.26868 0.00000 0.00000 -0.00001 -0.00001 2.26867 A12 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 A13 2.22298 0.00000 0.00000 0.00001 0.00001 2.22300 A14 1.92302 0.00000 0.00000 -0.00001 -0.00001 1.92301 A15 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A16 2.03448 0.00000 0.00000 0.00002 0.00002 2.03450 A17 1.87604 0.00000 0.00000 -0.00004 -0.00004 1.87600 A18 1.79415 0.00000 0.00000 0.00002 0.00002 1.79418 A19 1.93510 0.00000 0.00000 0.00003 0.00003 1.93512 A20 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A21 1.94200 0.00000 0.00000 0.00000 0.00000 1.94200 A22 1.95644 0.00000 0.00000 -0.00001 -0.00001 1.95642 A23 2.26717 0.00000 0.00000 -0.00001 -0.00001 2.26717 A24 1.88569 0.00000 0.00000 0.00001 0.00001 1.88570 A25 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A26 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 A27 1.88999 0.00000 0.00000 0.00003 0.00003 1.89002 A28 1.79367 0.00000 0.00000 -0.00001 -0.00001 1.79366 A29 1.92890 0.00000 0.00000 -0.00002 -0.00002 1.92888 A30 1.95273 0.00000 0.00000 -0.00001 -0.00001 1.95272 A31 1.93625 0.00000 0.00000 0.00000 0.00000 1.93625 A32 1.95644 0.00000 0.00000 0.00001 0.00001 1.95645 D1 -2.38060 0.00000 0.00000 0.00001 0.00001 -2.38059 D2 1.12903 0.00000 0.00000 -0.00003 -0.00003 1.12900 D3 0.65244 0.00000 0.00000 0.00003 0.00003 0.65247 D4 -2.12111 0.00000 0.00000 -0.00001 -0.00001 -2.12112 D5 0.36576 0.00000 0.00000 0.00002 0.00002 0.36578 D6 -2.66610 0.00000 0.00000 0.00000 0.00000 -2.66610 D7 -2.66156 0.00000 0.00000 0.00000 0.00000 -2.66155 D8 0.58977 0.00000 0.00000 -0.00002 -0.00002 0.58975 D9 -2.82236 0.00000 0.00000 0.00004 0.00004 -2.82232 D10 0.37761 0.00000 0.00000 0.00004 0.00004 0.37765 D11 0.66293 0.00000 0.00000 0.00001 0.00001 0.66294 D12 -2.42028 0.00000 0.00000 0.00001 0.00001 -2.42027 D13 1.04939 0.00000 0.00000 -0.00003 -0.00003 1.04936 D14 -2.19686 0.00000 0.00000 -0.00001 -0.00001 -2.19686 D15 -2.48413 0.00000 0.00000 0.00003 0.00003 -2.48410 D16 0.55281 0.00000 0.00000 0.00006 0.00006 0.55287 D17 0.38558 0.00000 0.00000 -0.00056 -0.00056 0.38502 D18 -2.76013 0.00000 0.00000 -0.00056 -0.00056 -2.76069 D19 -3.11807 0.00000 0.00000 -0.00050 -0.00050 -3.11857 D20 0.01941 0.00000 0.00000 -0.00050 -0.00050 0.01890 D21 -3.02627 0.00000 0.00000 -0.00014 -0.00014 -3.02641 D22 0.17025 0.00000 0.00000 -0.00014 -0.00014 0.17011 D23 1.43486 0.00000 0.00000 0.00058 0.00058 1.43544 D24 -2.78496 0.00000 0.00000 0.00058 0.00058 -2.78438 D25 -0.69121 0.00000 0.00000 0.00060 0.00060 -0.69062 D26 -3.07780 0.00000 0.00000 0.00002 0.00002 -3.07779 D27 0.06007 0.00000 0.00000 0.00001 0.00001 0.06008 D28 1.35080 0.00000 0.00000 -0.00043 -0.00043 1.35037 D29 -2.86389 0.00000 0.00000 -0.00043 -0.00043 -2.86432 D30 -0.77337 0.00000 0.00000 -0.00044 -0.00044 -0.77381 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-1.067925D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706488 2.207848 0.283761 2 6 0 -1.656306 1.457714 -0.925466 3 6 0 0.073413 0.917185 0.159993 4 6 0 -0.759286 1.595840 1.093069 5 1 0 -2.277794 3.104072 0.449193 6 1 0 -1.666502 1.974678 -1.891445 7 1 0 0.623280 1.447101 -0.626266 8 1 0 -0.701925 1.534841 2.167013 9 6 0 -2.029614 0.027468 -1.046810 10 8 0 -1.731536 -0.736935 -1.937488 11 8 0 -2.858377 -0.336211 -0.010855 12 6 0 -3.191717 -1.749005 0.090714 13 1 0 -2.362350 -2.246969 0.607473 14 1 0 -4.103582 -1.740064 0.695826 15 1 0 -3.359579 -2.182643 -0.900920 16 6 0 0.624755 -0.420931 0.491960 17 8 0 0.235445 -1.244733 1.286651 18 8 0 1.736561 -0.631274 -0.293891 19 6 0 2.385440 -1.926614 -0.183768 20 1 0 1.792806 -2.656577 -0.744710 21 1 0 3.360720 -1.749045 -0.648707 22 1 0 2.477530 -2.221707 0.866871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423886 0.000000 3 C 2.202085 2.112421 0.000000 4 C 1.388065 2.213190 1.422882 0.000000 5 H 1.075628 2.233032 3.224017 2.234996 0.000000 6 H 2.188033 1.095660 2.890328 3.142274 2.669793 7 H 2.614326 2.299161 1.096069 2.211272 3.509756 8 H 2.238017 3.237316 2.238477 1.077202 2.810116 9 C 2.574663 1.483134 2.582769 2.941531 3.430031 10 O 3.688674 2.417918 3.223876 3.946059 4.554994 11 O 2.808182 2.345135 3.193053 3.059028 3.519129 12 C 4.230823 3.697723 4.215975 4.255517 4.951375 13 H 4.514459 4.071004 4.018091 4.191992 5.354049 14 H 4.637011 4.340914 4.979496 4.740293 5.182662 15 H 4.838656 4.019197 4.745515 5.001445 5.562591 16 C 3.519733 3.277444 1.484835 2.518783 4.566428 17 O 4.086222 3.971826 2.443257 3.015928 5.092132 18 O 4.499876 4.034142 2.317282 3.621181 5.533537 19 C 5.835772 5.323485 3.681145 4.891553 6.888700 20 H 6.079921 5.371818 4.067748 5.289013 7.154038 21 H 6.496391 5.960742 4.309195 5.585382 7.520037 22 H 6.121028 5.817148 4.016478 5.010171 7.152026 6 7 8 9 10 6 H 0.000000 7 H 2.668730 0.000000 8 H 4.194633 3.092939 0.000000 9 C 2.153343 3.038102 3.789933 0.000000 10 O 2.712783 3.469073 4.802914 1.210978 0.000000 11 O 3.208955 3.959908 3.590854 1.375614 2.267656 12 C 4.485650 5.028256 4.614513 2.408381 2.696297 13 H 4.954907 4.907367 4.414891 2.832036 3.025716 14 H 5.141269 5.852279 4.945773 3.234547 3.683370 15 H 4.596844 5.395706 5.504092 2.583541 2.411446 16 C 4.082821 2.177149 2.896710 3.100734 3.399144 17 O 4.907373 3.325002 3.062635 3.491995 3.810766 18 O 4.574277 2.381074 4.085868 3.896781 3.839306 19 C 5.878306 3.831836 5.199967 4.904690 4.630373 20 H 5.893245 4.268723 5.680651 4.680412 4.186732 21 H 6.378360 4.208258 5.934414 5.689480 5.349429 22 H 6.510834 4.373540 5.090281 5.388443 5.271168 11 12 13 14 15 11 O 0.000000 12 C 1.455135 0.000000 13 H 2.068664 1.096749 0.000000 14 H 2.005178 1.094412 1.815668 0.000000 15 H 2.110149 1.095244 1.809380 1.816319 0.000000 16 C 3.520257 4.060817 3.502935 4.913130 4.573692 17 O 3.475726 3.664695 2.866059 4.406993 4.311536 18 O 4.613093 5.068054 4.497110 6.026295 5.361518 19 C 5.482417 5.586731 4.823920 6.551023 5.795266 20 H 5.249395 5.134889 4.388792 6.138610 5.176494 21 H 6.409378 6.594025 5.880429 7.584435 6.738994 22 H 5.726902 5.741622 4.846892 6.600930 6.099054 16 17 18 19 20 16 C 0.000000 17 O 1.209027 0.000000 18 O 1.377650 2.264464 0.000000 19 C 2.413234 2.692503 1.452954 0.000000 20 H 2.809236 2.923201 2.075633 1.094860 0.000000 21 H 3.248155 3.710429 2.003297 1.094929 1.814162 22 H 2.610772 2.481459 2.103778 1.095173 1.804204 21 22 21 H 0.000000 22 H 1.816703 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 -1.673301 1.989467 0.169788 2 6 0 -1.507591 1.071884 -0.906331 3 6 0 0.409066 1.307883 -0.050147 4 6 0 -0.496351 1.865703 0.895183 5 1 0 -2.487505 2.681754 0.291383 6 1 0 -1.791185 1.363853 -1.923582 7 1 0 0.665604 1.818263 -0.985597 8 1 0 -0.307652 2.034049 1.942283 9 6 0 -1.398053 -0.399039 -0.751172 10 8 0 -0.961123 -1.192384 -1.555015 11 8 0 -1.944379 -0.791650 0.448702 12 6 0 -1.779307 -2.190964 0.812142 13 1 0 -0.781800 -2.301092 1.254534 14 1 0 -2.572720 -2.345024 1.550044 15 1 0 -1.899398 -2.838288 -0.063134 16 6 0 1.403705 0.293767 0.382282 17 8 0 1.395738 -0.439713 1.343370 18 8 0 2.431852 0.286422 -0.534659 19 6 0 3.480120 -0.700828 -0.340893 20 1 0 3.105624 -1.671225 -0.682654 21 1 0 4.286353 -0.326400 -0.980159 22 1 0 3.776246 -0.744540 0.712578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838435 0.7343000 0.6108510 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 428.8336711496 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 0.000003 -0.000031 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) = -0.150584718064 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9962 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 -0.000009518 0.000006539 -0.000008520 2 6 0.000001041 -0.000002225 0.000000997 3 6 -0.000000730 0.000000177 -0.000000476 4 6 0.000009818 -0.000005452 0.000008141 5 1 -0.000000608 0.000000051 -0.000000284 6 1 -0.000000328 0.000000551 -0.000000019 7 1 -0.000000520 -0.000000516 0.000000016 8 1 0.000000549 -0.000000377 0.000000207 9 6 0.000000401 0.000001468 0.000000052 10 8 -0.000000126 -0.000000171 -0.000000523 11 8 -0.000000803 0.000000219 -0.000000422 12 6 0.000000428 -0.000000234 0.000000141 13 1 0.000000101 0.000000012 -0.000000130 14 1 0.000000129 0.000000113 0.000000148 15 1 -0.000000137 0.000000022 -0.000000010 16 6 0.000000416 -0.000000129 0.000001012 17 8 -0.000000059 -0.000000211 -0.000000247 18 8 0.000000158 0.000000244 -0.000000063 19 6 -0.000000095 -0.000000121 -0.000000083 20 1 0.000000047 -0.000000085 0.000000005 21 1 -0.000000078 0.000000103 0.000000092 22 1 -0.000000085 0.000000022 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009818 RMS 0.000002503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014223 RMS 0.000001620 Search for a saddle point. Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29737 0.00029 0.00058 0.00129 0.00705 Eigenvalues --- 0.01089 0.01420 0.01625 0.01886 0.02820 Eigenvalues --- 0.03249 0.04727 0.05010 0.05758 0.06010 Eigenvalues --- 0.06033 0.06052 0.06056 0.08571 0.09471 Eigenvalues --- 0.09873 0.10153 0.10560 0.11299 0.11326 Eigenvalues --- 0.12016 0.13049 0.13256 0.14283 0.14345 Eigenvalues --- 0.14585 0.14927 0.15003 0.15239 0.17217 Eigenvalues --- 0.17980 0.19649 0.21574 0.21905 0.25875 Eigenvalues --- 0.25933 0.26250 0.26270 0.26510 0.26717 Eigenvalues --- 0.26792 0.27677 0.27706 0.28477 0.35939 Eigenvalues --- 0.36309 0.38161 0.39000 0.41329 0.50646 Eigenvalues --- 0.51002 0.72364 0.80610 0.90863 0.91185 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 A11 1 0.42944 0.41976 -0.29990 0.27749 -0.23462 D13 A3 D1 A2 R6 1 -0.21458 -0.21404 -0.21396 -0.19168 -0.18786 RFO step: Lambda0=5.312078555D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025292 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69075 0.00000 0.00000 0.00000 0.00000 2.69075 R2 2.62306 0.00001 0.00000 0.00003 0.00003 2.62309 R3 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R4 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R5 2.80272 0.00000 0.00000 0.00000 0.00000 2.80271 R6 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R7 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R8 2.80593 0.00000 0.00000 0.00001 0.00001 2.80594 R9 2.03562 0.00000 0.00000 0.00000 0.00000 2.03561 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R12 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R13 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R14 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R15 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R16 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R17 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R18 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R19 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R20 2.06912 0.00000 0.00000 0.00000 0.00000 2.06911 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 A1 1.81195 0.00000 0.00000 -0.00001 -0.00001 1.81194 A2 2.19973 0.00000 0.00000 0.00000 0.00000 2.19974 A3 2.26547 0.00000 0.00000 0.00000 0.00000 2.26548 A4 2.09420 0.00000 0.00000 -0.00001 -0.00001 2.09419 A5 2.17566 0.00000 0.00000 0.00001 0.00001 2.17567 A6 1.96116 0.00000 0.00000 0.00000 0.00000 1.96116 A7 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A8 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A9 1.99303 0.00000 0.00000 -0.00001 -0.00001 1.99302 A10 1.80010 0.00000 0.00000 -0.00001 -0.00001 1.80009 A11 2.26867 0.00000 0.00000 0.00000 0.00000 2.26867 A12 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 A13 2.22300 0.00000 0.00000 -0.00001 -0.00001 2.22299 A14 1.92301 0.00000 0.00000 0.00001 0.00001 1.92302 A15 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A16 2.03450 0.00000 0.00000 -0.00001 -0.00001 2.03449 A17 1.87600 0.00000 0.00000 0.00002 0.00002 1.87601 A18 1.79418 0.00000 0.00000 -0.00001 -0.00001 1.79417 A19 1.93512 0.00000 0.00000 -0.00001 -0.00001 1.93511 A20 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A21 1.94200 0.00000 0.00000 0.00000 0.00000 1.94200 A22 1.95642 0.00000 0.00000 0.00001 0.00001 1.95643 A23 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A24 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A25 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A26 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 A27 1.89002 0.00000 0.00000 -0.00001 -0.00001 1.89000 A28 1.79366 0.00000 0.00000 0.00001 0.00001 1.79367 A29 1.92888 0.00000 0.00000 0.00001 0.00001 1.92889 A30 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A31 1.93625 0.00000 0.00000 0.00000 0.00000 1.93625 A32 1.95645 0.00000 0.00000 0.00000 0.00000 1.95644 D1 -2.38059 0.00000 0.00000 -0.00001 -0.00001 -2.38060 D2 1.12900 0.00000 0.00000 0.00000 0.00000 1.12900 D3 0.65247 0.00000 0.00000 -0.00001 -0.00001 0.65246 D4 -2.12112 0.00000 0.00000 0.00000 0.00000 -2.12112 D5 0.36578 0.00000 0.00000 -0.00001 -0.00001 0.36577 D6 -2.66610 0.00000 0.00000 0.00000 0.00000 -2.66611 D7 -2.66155 0.00000 0.00000 -0.00001 -0.00001 -2.66156 D8 0.58975 0.00000 0.00000 0.00000 0.00000 0.58975 D9 -2.82232 0.00000 0.00000 -0.00001 -0.00001 -2.82232 D10 0.37765 0.00000 0.00000 -0.00002 -0.00002 0.37764 D11 0.66294 0.00000 0.00000 0.00000 0.00000 0.66294 D12 -2.42027 0.00000 0.00000 -0.00001 -0.00001 -2.42028 D13 1.04936 0.00000 0.00000 0.00002 0.00002 1.04938 D14 -2.19686 0.00000 0.00000 0.00001 0.00001 -2.19685 D15 -2.48410 0.00000 0.00000 0.00000 0.00000 -2.48409 D16 0.55287 0.00000 0.00000 -0.00001 -0.00001 0.55286 D17 0.38502 0.00000 0.00000 0.00029 0.00029 0.38531 D18 -2.76069 0.00000 0.00000 0.00028 0.00028 -2.76040 D19 -3.11857 0.00000 0.00000 0.00028 0.00028 -3.11829 D20 0.01890 0.00000 0.00000 0.00027 0.00027 0.01917 D21 -3.02641 0.00000 0.00000 0.00011 0.00011 -3.02630 D22 0.17011 0.00000 0.00000 0.00010 0.00010 0.17021 D23 1.43544 0.00000 0.00000 -0.00033 -0.00033 1.43511 D24 -2.78438 0.00000 0.00000 -0.00033 -0.00033 -2.78471 D25 -0.69062 0.00000 0.00000 -0.00034 -0.00034 -0.69095 D26 -3.07779 0.00000 0.00000 0.00000 0.00000 -3.07779 D27 0.06008 0.00000 0.00000 -0.00001 -0.00001 0.06007 D28 1.35037 0.00000 0.00000 0.00023 0.00023 1.35060 D29 -2.86432 0.00000 0.00000 0.00023 0.00023 -2.86410 D30 -0.77381 0.00000 0.00000 0.00023 0.00023 -0.77358 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-5.586007D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0756 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4229 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4848 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0772 -DE/DX = 0.0 ! ! R10 R(9,10) 1.211 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3756 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4551 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0967 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0952 -DE/DX = 0.0 ! ! R16 R(16,17) 1.209 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3777 -DE/DX = 0.0 ! ! R18 R(18,19) 1.453 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0949 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.817 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.0355 -DE/DX = 0.0 ! ! A3 A(4,1,5) 129.8021 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9888 -DE/DX = 0.0 ! ! A5 A(1,2,9) 124.6559 -DE/DX = 0.0 ! ! A6 A(6,2,9) 112.3665 -DE/DX = 0.0 ! ! A7 A(4,3,7) 122.2357 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.0344 -DE/DX = 0.0 ! ! A9 A(7,3,16) 114.1921 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.1382 -DE/DX = 0.0 ! ! A11 A(1,4,8) 129.9851 -DE/DX = 0.0 ! ! A12 A(3,4,8) 126.5561 -DE/DX = 0.0 ! ! A13 A(2,9,10) 127.3684 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.1804 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.365 -DE/DX = 0.0 ! ! A16 A(9,11,12) 116.5681 -DE/DX = 0.0 ! ! A17 A(11,12,13) 107.4866 -DE/DX = 0.0 ! ! A18 A(11,12,14) 102.7989 -DE/DX = 0.0 ! ! A19 A(11,12,15) 110.8744 -DE/DX = 0.0 ! ! A20 A(13,12,14) 111.917 -DE/DX = 0.0 ! ! A21 A(13,12,15) 111.2682 -DE/DX = 0.0 ! ! A22 A(14,12,15) 112.0947 -DE/DX = 0.0 ! ! A23 A(3,16,17) 129.8991 -DE/DX = 0.0 ! ! A24 A(3,16,18) 108.0428 -DE/DX = 0.0 ! ! A25 A(17,16,18) 122.0578 -DE/DX = 0.0 ! ! A26 A(16,18,19) 116.9556 -DE/DX = 0.0 ! ! A27 A(18,19,20) 108.29 -DE/DX = 0.0 ! ! A28 A(18,19,21) 102.7693 -DE/DX = 0.0 ! ! A29 A(18,19,22) 110.5169 -DE/DX = 0.0 ! ! A30 A(20,19,21) 111.8827 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.9391 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.0961 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -136.398 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 64.6871 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 37.3838 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -121.5311 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.9577 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -152.7564 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -152.4957 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 33.7901 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -161.7068 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 21.638 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 37.9838 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -138.6715 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 60.1237 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -125.871 -DE/DX = 0.0 ! ! D15 D(16,3,4,1) -142.3283 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) 31.677 -DE/DX = 0.0 ! ! D17 D(4,3,16,17) 22.0601 -DE/DX = 0.0 ! ! D18 D(4,3,16,18) -158.1758 -DE/DX = 0.0 ! ! D19 D(7,3,16,17) -178.681 -DE/DX = 0.0 ! ! D20 D(7,3,16,18) 1.0832 -DE/DX = 0.0 ! ! D21 D(2,9,11,12) -173.4003 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 9.7466 -DE/DX = 0.0 ! ! D23 D(9,11,12,13) 82.2448 -DE/DX = 0.0 ! ! D24 D(9,11,12,14) -159.5331 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) -39.5694 -DE/DX = 0.0 ! ! D26 D(3,16,18,19) -176.3442 -DE/DX = 0.0 ! ! D27 D(17,16,18,19) 3.4423 -DE/DX = 0.0 ! ! D28 D(16,18,19,20) 77.3707 -DE/DX = 0.0 ! ! D29 D(16,18,19,21) -164.1136 -DE/DX = 0.0 ! ! D30 D(16,18,19,22) -44.3361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706488 2.207848 0.283761 2 6 0 -1.656306 1.457714 -0.925466 3 6 0 0.073413 0.917185 0.159993 4 6 0 -0.759286 1.595840 1.093069 5 1 0 -2.277794 3.104072 0.449193 6 1 0 -1.666502 1.974678 -1.891445 7 1 0 0.623280 1.447101 -0.626266 8 1 0 -0.701925 1.534841 2.167013 9 6 0 -2.029614 0.027468 -1.046810 10 8 0 -1.731536 -0.736935 -1.937488 11 8 0 -2.858377 -0.336211 -0.010855 12 6 0 -3.191717 -1.749005 0.090714 13 1 0 -2.362350 -2.246969 0.607473 14 1 0 -4.103582 -1.740064 0.695826 15 1 0 -3.359579 -2.182643 -0.900920 16 6 0 0.624755 -0.420931 0.491960 17 8 0 0.235445 -1.244733 1.286651 18 8 0 1.736561 -0.631274 -0.293891 19 6 0 2.385440 -1.926614 -0.183768 20 1 0 1.792806 -2.656577 -0.744710 21 1 0 3.360720 -1.749045 -0.648707 22 1 0 2.477530 -2.221707 0.866871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423886 0.000000 3 C 2.202085 2.112421 0.000000 4 C 1.388065 2.213190 1.422882 0.000000 5 H 1.075628 2.233032 3.224017 2.234996 0.000000 6 H 2.188033 1.095660 2.890328 3.142274 2.669793 7 H 2.614326 2.299161 1.096069 2.211272 3.509756 8 H 2.238017 3.237316 2.238477 1.077202 2.810116 9 C 2.574663 1.483134 2.582769 2.941531 3.430031 10 O 3.688674 2.417918 3.223876 3.946059 4.554994 11 O 2.808182 2.345135 3.193053 3.059028 3.519129 12 C 4.230823 3.697723 4.215975 4.255517 4.951375 13 H 4.514459 4.071004 4.018091 4.191992 5.354049 14 H 4.637011 4.340914 4.979496 4.740293 5.182662 15 H 4.838656 4.019197 4.745515 5.001445 5.562591 16 C 3.519733 3.277444 1.484835 2.518783 4.566428 17 O 4.086222 3.971826 2.443257 3.015928 5.092132 18 O 4.499876 4.034142 2.317282 3.621181 5.533537 19 C 5.835772 5.323485 3.681145 4.891553 6.888700 20 H 6.079921 5.371818 4.067748 5.289013 7.154038 21 H 6.496391 5.960742 4.309195 5.585382 7.520037 22 H 6.121028 5.817148 4.016478 5.010171 7.152026 6 7 8 9 10 6 H 0.000000 7 H 2.668730 0.000000 8 H 4.194633 3.092939 0.000000 9 C 2.153343 3.038102 3.789933 0.000000 10 O 2.712783 3.469073 4.802914 1.210978 0.000000 11 O 3.208955 3.959908 3.590854 1.375614 2.267656 12 C 4.485650 5.028256 4.614513 2.408381 2.696297 13 H 4.954907 4.907367 4.414891 2.832036 3.025716 14 H 5.141269 5.852279 4.945773 3.234547 3.683370 15 H 4.596844 5.395706 5.504092 2.583541 2.411446 16 C 4.082821 2.177149 2.896710 3.100734 3.399144 17 O 4.907373 3.325002 3.062635 3.491995 3.810766 18 O 4.574277 2.381074 4.085868 3.896781 3.839306 19 C 5.878306 3.831836 5.199967 4.904690 4.630373 20 H 5.893245 4.268723 5.680651 4.680412 4.186732 21 H 6.378360 4.208258 5.934414 5.689480 5.349429 22 H 6.510834 4.373540 5.090281 5.388443 5.271168 11 12 13 14 15 11 O 0.000000 12 C 1.455135 0.000000 13 H 2.068664 1.096749 0.000000 14 H 2.005178 1.094412 1.815668 0.000000 15 H 2.110149 1.095244 1.809380 1.816319 0.000000 16 C 3.520257 4.060817 3.502935 4.913130 4.573692 17 O 3.475726 3.664695 2.866059 4.406993 4.311536 18 O 4.613093 5.068054 4.497110 6.026295 5.361518 19 C 5.482417 5.586731 4.823920 6.551023 5.795266 20 H 5.249395 5.134889 4.388792 6.138610 5.176494 21 H 6.409378 6.594025 5.880429 7.584435 6.738994 22 H 5.726902 5.741622 4.846892 6.600930 6.099054 16 17 18 19 20 16 C 0.000000 17 O 1.209027 0.000000 18 O 1.377650 2.264464 0.000000 19 C 2.413234 2.692503 1.452954 0.000000 20 H 2.809236 2.923201 2.075633 1.094860 0.000000 21 H 3.248155 3.710429 2.003297 1.094929 1.814162 22 H 2.610772 2.481459 2.103778 1.095173 1.804204 21 22 21 H 0.000000 22 H 1.816703 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 -1.673301 1.989467 0.169788 2 6 0 -1.507591 1.071884 -0.906331 3 6 0 0.409066 1.307883 -0.050147 4 6 0 -0.496351 1.865703 0.895183 5 1 0 -2.487505 2.681754 0.291383 6 1 0 -1.791185 1.363853 -1.923582 7 1 0 0.665604 1.818263 -0.985597 8 1 0 -0.307652 2.034049 1.942283 9 6 0 -1.398053 -0.399039 -0.751172 10 8 0 -0.961123 -1.192384 -1.555015 11 8 0 -1.944379 -0.791650 0.448702 12 6 0 -1.779307 -2.190964 0.812142 13 1 0 -0.781800 -2.301092 1.254534 14 1 0 -2.572720 -2.345024 1.550044 15 1 0 -1.899398 -2.838288 -0.063134 16 6 0 1.403705 0.293767 0.382282 17 8 0 1.395738 -0.439713 1.343370 18 8 0 2.431852 0.286422 -0.534659 19 6 0 3.480120 -0.700828 -0.340893 20 1 0 3.105624 -1.671225 -0.682654 21 1 0 4.286353 -0.326400 -0.980159 22 1 0 3.776246 -0.744540 0.712578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838435 0.7343000 0.6108510 ********************************************************************** 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 -- -1.18423 -1.17956 -1.13066 -1.12291 -1.11286 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70558 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52484 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03171 0.03832 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14280 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18735 0.19211 0.19379 0.19808 Alpha virt. eigenvalues -- 0.19881 0.19914 0.20419 0.20811 0.21371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127471 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198220 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.246058 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822522 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.801181 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826584 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.387267 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.515941 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.417566 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181856 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844584 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.390795 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.501323 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426814 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177967 0.000000 0.000000 0.000000 20 H 0.000000 0.849922 0.000000 0.000000 21 H 0.000000 0.000000 0.843342 0.000000 22 H 0.000000 0.000000 0.000000 0.847546 Mulliken charges: 1 1 C -0.127471 2 C -0.198220 3 C -0.246058 4 C -0.075597 5 H 0.169654 6 H 0.177478 7 H 0.198819 8 H 0.173416 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C -0.181856 13 H 0.157794 14 H 0.155416 15 H 0.155109 16 C 0.609205 17 O -0.501323 18 O -0.426814 19 C -0.177967 20 H 0.150078 21 H 0.156658 22 H 0.152454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042183 2 C -0.020743 3 C -0.047239 4 C 0.097818 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C 0.286463 16 C 0.609205 17 O -0.501323 18 O -0.426814 19 C 0.281223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1270 Y= 1.7924 Z= 0.3165 Tot= 1.8246 N-N= 4.288336711496D+02 E-N=-7.731043129943D+02 KE=-3.963160517957D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H10O4|AC4515|09-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.7064876576,2.2078480481,0.28 37612049|C,-1.6563056199,1.4577135376,-0.9254662826|C,0.0734134586,0.9 171847206,0.1599927968|C,-0.7592861739,1.5958396741,1.0930693802|H,-2. 2777935405,3.1040716724,0.4491931366|H,-1.6665024603,1.9746782257,-1.8 914452148|H,0.6232796741,1.4471009868,-0.626265906|H,-0.7019248979,1.5 348412188,2.1670125465|C,-2.0296143306,0.0274678502,-1.0468099892|O,-1 .7315355739,-0.7369346966,-1.9374876364|O,-2.8583773439,-0.3362112932, -0.0108551324|C,-3.1917170293,-1.7490050912,0.090714248|H,-2.362349769 3,-2.2469694361,0.6074730955|H,-4.1035824364,-1.7400643302,0.695825933 4|H,-3.3595793462,-2.1826432093,-0.9009201114|C,0.6247547446,-0.420931 4427,0.4919597165|O,0.2354447858,-1.2447334121,1.2866509456|O,1.736561 145,-0.6312743761,-0.2938913692|C,2.3854402511,-1.9266135464,-0.183767 9966|H,1.7928057428,-2.6565769811,-0.7447101533|H,3.3607198367,-1.7490 453961,-0.6487065363|H,2.4775298711,-2.2217073132,0.8668710042||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.1505847|RMSD=8.423e-009|RMSF=2.503e -006|Dipole=0.1488356,0.6553045,0.2524587|PG=C01 [X(C8H10O4)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:28:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7064876576,2.2078480481,0.2837612049 C,0,-1.6563056199,1.4577135376,-0.9254662826 C,0,0.0734134586,0.9171847206,0.1599927968 C,0,-0.7592861739,1.5958396741,1.0930693802 H,0,-2.2777935405,3.1040716724,0.4491931366 H,0,-1.6665024603,1.9746782257,-1.8914452148 H,0,0.6232796741,1.4471009868,-0.626265906 H,0,-0.7019248979,1.5348412188,2.1670125465 C,0,-2.0296143306,0.0274678502,-1.0468099892 O,0,-1.7315355739,-0.7369346966,-1.9374876364 O,0,-2.8583773439,-0.3362112932,-0.0108551324 C,0,-3.1917170293,-1.7490050912,0.090714248 H,0,-2.3623497693,-2.2469694361,0.6074730955 H,0,-4.1035824364,-1.7400643302,0.6958259334 H,0,-3.3595793462,-2.1826432093,-0.9009201114 C,0,0.6247547446,-0.4209314427,0.4919597165 O,0,0.2354447858,-1.2447334121,1.2866509456 O,0,1.736561145,-0.6312743761,-0.2938913692 C,0,2.3854402511,-1.9266135464,-0.1837679966 H,0,1.7928057428,-2.6565769811,-0.7447101533 H,0,3.3607198367,-1.7490453961,-0.6487065363 H,0,2.4775298711,-2.2217073132,0.8668710042 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3881 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0756 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4229 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0961 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4848 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0772 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.211 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3756 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4551 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.209 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3777 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.453 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.817 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.0355 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 129.8021 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.9888 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 124.6559 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 112.3665 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 122.2357 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 120.0344 calculate D2E/DX2 analytically ! ! A9 A(7,3,16) 114.1921 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.1382 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 129.9851 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 126.5561 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 127.3684 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 110.1804 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.365 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.5681 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 107.4866 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 102.7989 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 110.8744 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 111.917 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.2682 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 112.0947 calculate D2E/DX2 analytically ! ! A23 A(3,16,17) 129.8991 calculate D2E/DX2 analytically ! ! A24 A(3,16,18) 108.0428 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 122.0578 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 116.9556 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 108.29 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 102.7693 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 110.5169 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.8827 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 110.9391 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.0961 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -136.398 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 64.6871 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 37.3838 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -121.5311 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 20.9577 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -152.7564 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -152.4957 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 33.7901 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -161.7068 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 21.638 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 37.9838 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -138.6715 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 60.1237 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -125.871 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,1) -142.3283 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) 31.677 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,17) 22.0601 calculate D2E/DX2 analytically ! ! D18 D(4,3,16,18) -158.1758 calculate D2E/DX2 analytically ! ! D19 D(7,3,16,17) -178.681 calculate D2E/DX2 analytically ! ! D20 D(7,3,16,18) 1.0832 calculate D2E/DX2 analytically ! ! D21 D(2,9,11,12) -173.4003 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 9.7466 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) 82.2448 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -159.5331 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) -39.5694 calculate D2E/DX2 analytically ! ! D26 D(3,16,18,19) -176.3442 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 3.4423 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) 77.3707 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) -164.1136 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) -44.3361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706488 2.207848 0.283761 2 6 0 -1.656306 1.457714 -0.925466 3 6 0 0.073413 0.917185 0.159993 4 6 0 -0.759286 1.595840 1.093069 5 1 0 -2.277794 3.104072 0.449193 6 1 0 -1.666502 1.974678 -1.891445 7 1 0 0.623280 1.447101 -0.626266 8 1 0 -0.701925 1.534841 2.167013 9 6 0 -2.029614 0.027468 -1.046810 10 8 0 -1.731536 -0.736935 -1.937488 11 8 0 -2.858377 -0.336211 -0.010855 12 6 0 -3.191717 -1.749005 0.090714 13 1 0 -2.362350 -2.246969 0.607473 14 1 0 -4.103582 -1.740064 0.695826 15 1 0 -3.359579 -2.182643 -0.900920 16 6 0 0.624755 -0.420931 0.491960 17 8 0 0.235445 -1.244733 1.286651 18 8 0 1.736561 -0.631274 -0.293891 19 6 0 2.385440 -1.926614 -0.183768 20 1 0 1.792806 -2.656577 -0.744710 21 1 0 3.360720 -1.749045 -0.648707 22 1 0 2.477530 -2.221707 0.866871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423886 0.000000 3 C 2.202085 2.112421 0.000000 4 C 1.388065 2.213190 1.422882 0.000000 5 H 1.075628 2.233032 3.224017 2.234996 0.000000 6 H 2.188033 1.095660 2.890328 3.142274 2.669793 7 H 2.614326 2.299161 1.096069 2.211272 3.509756 8 H 2.238017 3.237316 2.238477 1.077202 2.810116 9 C 2.574663 1.483134 2.582769 2.941531 3.430031 10 O 3.688674 2.417918 3.223876 3.946059 4.554994 11 O 2.808182 2.345135 3.193053 3.059028 3.519129 12 C 4.230823 3.697723 4.215975 4.255517 4.951375 13 H 4.514459 4.071004 4.018091 4.191992 5.354049 14 H 4.637011 4.340914 4.979496 4.740293 5.182662 15 H 4.838656 4.019197 4.745515 5.001445 5.562591 16 C 3.519733 3.277444 1.484835 2.518783 4.566428 17 O 4.086222 3.971826 2.443257 3.015928 5.092132 18 O 4.499876 4.034142 2.317282 3.621181 5.533537 19 C 5.835772 5.323485 3.681145 4.891553 6.888700 20 H 6.079921 5.371818 4.067748 5.289013 7.154038 21 H 6.496391 5.960742 4.309195 5.585382 7.520037 22 H 6.121028 5.817148 4.016478 5.010171 7.152026 6 7 8 9 10 6 H 0.000000 7 H 2.668730 0.000000 8 H 4.194633 3.092939 0.000000 9 C 2.153343 3.038102 3.789933 0.000000 10 O 2.712783 3.469073 4.802914 1.210978 0.000000 11 O 3.208955 3.959908 3.590854 1.375614 2.267656 12 C 4.485650 5.028256 4.614513 2.408381 2.696297 13 H 4.954907 4.907367 4.414891 2.832036 3.025716 14 H 5.141269 5.852279 4.945773 3.234547 3.683370 15 H 4.596844 5.395706 5.504092 2.583541 2.411446 16 C 4.082821 2.177149 2.896710 3.100734 3.399144 17 O 4.907373 3.325002 3.062635 3.491995 3.810766 18 O 4.574277 2.381074 4.085868 3.896781 3.839306 19 C 5.878306 3.831836 5.199967 4.904690 4.630373 20 H 5.893245 4.268723 5.680651 4.680412 4.186732 21 H 6.378360 4.208258 5.934414 5.689480 5.349429 22 H 6.510834 4.373540 5.090281 5.388443 5.271168 11 12 13 14 15 11 O 0.000000 12 C 1.455135 0.000000 13 H 2.068664 1.096749 0.000000 14 H 2.005178 1.094412 1.815668 0.000000 15 H 2.110149 1.095244 1.809380 1.816319 0.000000 16 C 3.520257 4.060817 3.502935 4.913130 4.573692 17 O 3.475726 3.664695 2.866059 4.406993 4.311536 18 O 4.613093 5.068054 4.497110 6.026295 5.361518 19 C 5.482417 5.586731 4.823920 6.551023 5.795266 20 H 5.249395 5.134889 4.388792 6.138610 5.176494 21 H 6.409378 6.594025 5.880429 7.584435 6.738994 22 H 5.726902 5.741622 4.846892 6.600930 6.099054 16 17 18 19 20 16 C 0.000000 17 O 1.209027 0.000000 18 O 1.377650 2.264464 0.000000 19 C 2.413234 2.692503 1.452954 0.000000 20 H 2.809236 2.923201 2.075633 1.094860 0.000000 21 H 3.248155 3.710429 2.003297 1.094929 1.814162 22 H 2.610772 2.481459 2.103778 1.095173 1.804204 21 22 21 H 0.000000 22 H 1.816703 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 -1.673301 1.989467 0.169788 2 6 0 -1.507591 1.071884 -0.906331 3 6 0 0.409066 1.307883 -0.050147 4 6 0 -0.496351 1.865703 0.895183 5 1 0 -2.487505 2.681754 0.291383 6 1 0 -1.791185 1.363853 -1.923582 7 1 0 0.665604 1.818263 -0.985597 8 1 0 -0.307652 2.034049 1.942283 9 6 0 -1.398053 -0.399039 -0.751172 10 8 0 -0.961123 -1.192384 -1.555015 11 8 0 -1.944379 -0.791650 0.448702 12 6 0 -1.779307 -2.190964 0.812142 13 1 0 -0.781800 -2.301092 1.254534 14 1 0 -2.572720 -2.345024 1.550044 15 1 0 -1.899398 -2.838288 -0.063134 16 6 0 1.403705 0.293767 0.382282 17 8 0 1.395738 -0.439713 1.343370 18 8 0 2.431852 0.286422 -0.534659 19 6 0 3.480120 -0.700828 -0.340893 20 1 0 3.105624 -1.671225 -0.682654 21 1 0 4.286353 -0.326400 -0.980159 22 1 0 3.776246 -0.744540 0.712578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838435 0.7343000 0.6108510 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 428.8336711496 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\ac4515\3rd year\Transition States\Further work\TS-berny-correct-2.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) = -0.150584718067 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9962 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=2.20D-01 Max=3.57D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.35D-02 Max=3.22D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.10D-02 Max=1.20D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.15D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.68D-04 Max=5.31D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=9.48D-05 Max=6.41D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-05 Max=1.11D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=3.17D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.86D-07 Max=7.69D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.35D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.01D-08 Max=1.14D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.27 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 -- -1.18423 -1.17956 -1.13066 -1.12291 -1.11286 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70558 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52484 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03171 0.03832 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14280 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18735 0.19211 0.19379 0.19808 Alpha virt. eigenvalues -- 0.19881 0.19914 0.20419 0.20811 0.21371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127471 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198220 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.246058 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822522 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.801181 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826584 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.387267 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.515941 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.417566 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181856 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844584 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.390794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.501323 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426814 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177967 0.000000 0.000000 0.000000 20 H 0.000000 0.849922 0.000000 0.000000 21 H 0.000000 0.000000 0.843342 0.000000 22 H 0.000000 0.000000 0.000000 0.847546 Mulliken charges: 1 1 C -0.127471 2 C -0.198220 3 C -0.246058 4 C -0.075597 5 H 0.169654 6 H 0.177478 7 H 0.198819 8 H 0.173416 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C -0.181856 13 H 0.157794 14 H 0.155416 15 H 0.155109 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C -0.177967 20 H 0.150078 21 H 0.156658 22 H 0.152454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042183 2 C -0.020743 3 C -0.047239 4 C 0.097818 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C 0.286463 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C 0.281223 APT charges: 1 1 C -0.260936 2 C -0.273832 3 C -0.390042 4 C -0.163922 5 H 0.214065 6 H 0.200783 7 H 0.151824 8 H 0.197900 9 C 1.331087 10 O -0.791161 11 O -0.733787 12 C -0.110233 13 H 0.136363 14 H 0.152981 15 H 0.154852 16 C 1.489158 17 O -0.793993 18 O -0.846496 19 C -0.108053 20 H 0.133846 21 H 0.156839 22 H 0.152816 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046871 2 C -0.073049 3 C -0.238218 4 C 0.033977 9 C 1.331087 10 O -0.791161 11 O -0.733787 12 C 0.333963 16 C 1.489158 17 O -0.793993 18 O -0.846496 19 C 0.335447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1270 Y= 1.7924 Z= 0.3165 Tot= 1.8246 N-N= 4.288336711496D+02 E-N=-7.731043130003D+02 KE=-3.963160517866D+01 Exact polarizability: 102.079 -11.742 75.504 -1.246 4.148 84.229 Approx polarizability: 69.714 -11.969 54.095 -4.398 1.833 74.016 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 --- -691.5320 -1.3520 -1.1666 -0.6771 0.0700 0.0936 Low frequencies --- 0.7032 21.4500 35.1887 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 216.4852730 106.0029930 101.5295192 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 -- -691.5320 21.4500 35.1887 Red. masses -- 3.1410 6.5054 4.1106 Frc consts -- 0.8850 0.0018 0.0030 IR Inten -- 25.1213 5.0720 1.7763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.13 0.03 0.03 -0.02 -0.04 0.03 -0.02 2 6 0.32 -0.01 0.03 -0.04 0.01 -0.01 -0.02 0.04 -0.03 3 6 -0.14 -0.06 -0.16 0.00 -0.06 -0.07 -0.03 0.02 0.02 4 6 -0.07 0.10 0.02 0.05 -0.01 -0.05 -0.05 0.02 0.00 5 1 -0.21 -0.27 0.17 0.06 0.06 -0.01 -0.04 0.02 -0.02 6 1 0.59 0.10 -0.02 -0.06 0.00 -0.01 0.00 0.05 -0.03 7 1 0.26 0.33 0.17 0.00 -0.07 -0.07 0.00 0.03 0.03 8 1 0.14 0.28 -0.06 0.08 0.00 -0.06 -0.07 0.01 0.01 9 6 -0.02 -0.03 0.01 -0.07 0.01 0.02 0.02 0.04 -0.04 10 8 -0.01 -0.01 0.00 -0.12 -0.02 0.01 -0.03 0.06 -0.09 11 8 -0.01 -0.01 0.00 -0.02 0.05 0.05 0.16 0.01 0.01 12 6 0.00 -0.01 0.00 0.08 0.08 0.13 0.36 0.05 0.05 13 1 0.00 0.00 0.00 0.13 0.15 0.04 0.40 0.21 0.02 14 1 0.00 -0.01 0.01 0.16 0.09 0.21 0.41 -0.04 0.08 15 1 0.00 -0.01 0.00 0.02 0.02 0.18 0.43 0.00 0.08 16 6 -0.07 -0.04 -0.05 -0.04 -0.10 -0.09 -0.08 -0.02 0.03 17 8 -0.01 0.02 -0.01 -0.19 -0.31 -0.24 -0.11 -0.02 0.03 18 8 -0.02 0.01 0.00 0.14 0.14 0.11 -0.08 -0.07 0.03 19 6 -0.01 0.01 0.01 0.17 0.17 0.13 -0.14 -0.14 0.02 20 1 0.00 0.01 0.00 0.28 0.20 -0.07 -0.18 -0.10 -0.06 21 1 -0.01 0.01 0.00 0.25 0.31 0.31 -0.09 -0.15 0.07 22 1 -0.01 0.01 0.00 0.00 0.03 0.17 -0.18 -0.22 0.03 4 5 6 A A A Frequencies -- 45.0126 69.3502 84.0101 Red. masses -- 1.0553 5.7846 1.0782 Frc consts -- 0.0013 0.0164 0.0045 IR Inten -- 0.3076 1.1055 0.3814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.05 0.04 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.01 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.04 -0.02 -0.02 0.01 0.00 0.02 6 1 0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.09 0.06 0.00 -0.01 -0.01 8 1 -0.01 0.01 0.00 -0.08 0.00 0.03 0.02 -0.01 0.00 9 6 0.01 -0.01 0.01 0.11 0.01 0.05 -0.02 0.00 -0.01 10 8 0.02 -0.01 0.02 0.39 0.02 0.19 -0.04 0.00 -0.02 11 8 -0.01 0.00 0.00 -0.13 0.01 -0.06 0.00 0.00 0.00 12 6 -0.02 0.00 0.01 0.00 0.06 0.08 0.00 0.01 0.02 13 1 -0.02 -0.01 0.01 -0.09 0.26 0.34 -0.20 0.18 0.53 14 1 -0.02 0.01 0.00 -0.16 -0.01 -0.11 -0.35 -0.16 -0.40 15 1 -0.02 0.00 0.01 0.32 -0.02 0.10 0.57 0.01 -0.06 16 6 0.00 0.01 0.01 -0.04 0.00 -0.03 0.01 -0.01 0.00 17 8 0.01 0.02 0.01 -0.12 -0.14 -0.13 0.02 0.01 0.01 18 8 0.00 0.00 0.00 -0.01 0.07 0.01 0.00 -0.01 -0.01 19 6 -0.01 -0.01 -0.04 -0.12 -0.07 -0.14 0.02 0.01 0.01 20 1 0.13 0.12 -0.58 -0.30 -0.04 -0.04 0.05 0.01 0.00 21 1 0.20 0.28 0.40 -0.18 -0.20 -0.29 0.02 0.03 0.02 22 1 -0.37 -0.46 0.05 0.05 -0.07 -0.19 0.00 0.02 0.01 7 8 9 A A A Frequencies -- 101.1744 128.7450 164.9308 Red. masses -- 4.0891 4.2441 4.5530 Frc consts -- 0.0247 0.0414 0.0730 IR Inten -- 0.8330 4.1965 1.7668 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.09 0.01 0.03 -0.08 0.04 0.14 -0.12 2 6 -0.12 0.00 0.12 0.06 -0.05 -0.01 0.02 0.02 -0.02 3 6 0.01 0.04 -0.15 0.04 0.09 0.04 -0.03 -0.06 0.05 4 6 0.14 0.15 -0.09 -0.01 0.11 -0.03 -0.02 0.10 -0.03 5 1 0.02 0.05 0.16 0.00 0.03 -0.17 0.09 0.23 -0.25 6 1 -0.28 -0.03 0.15 0.07 -0.11 -0.03 0.06 -0.07 -0.05 7 1 -0.08 -0.08 -0.23 0.04 0.05 0.02 0.04 -0.12 0.03 8 1 0.30 0.27 -0.13 -0.07 0.17 -0.03 -0.06 0.18 -0.04 9 6 -0.02 0.00 0.09 0.05 -0.04 0.04 0.06 0.03 0.07 10 8 0.07 0.08 0.05 -0.11 -0.07 -0.02 0.07 0.03 0.07 11 8 -0.02 -0.12 0.04 0.20 -0.02 0.11 0.15 0.01 0.10 12 6 0.03 -0.16 -0.12 -0.10 -0.11 -0.06 -0.03 -0.07 -0.09 13 1 0.01 -0.17 -0.08 -0.20 -0.32 0.09 -0.08 -0.23 -0.03 14 1 -0.01 -0.29 -0.18 -0.26 -0.09 -0.23 -0.11 -0.09 -0.18 15 1 0.10 -0.06 -0.20 -0.05 0.03 -0.17 -0.02 0.07 -0.20 16 6 -0.02 0.04 -0.10 0.02 0.08 0.05 -0.10 -0.13 0.06 17 8 -0.11 0.08 -0.06 -0.07 -0.05 -0.05 -0.03 -0.13 0.05 18 8 0.04 -0.05 -0.02 0.09 0.18 0.13 -0.21 -0.13 -0.07 19 6 -0.01 -0.07 0.15 -0.12 -0.09 -0.10 0.06 0.18 -0.05 20 1 0.01 -0.08 0.15 -0.40 0.02 -0.11 0.34 0.07 -0.04 21 1 0.08 -0.12 0.24 -0.13 -0.23 -0.20 -0.04 0.40 -0.06 22 1 -0.14 -0.03 0.19 0.03 -0.22 -0.15 0.08 0.27 -0.06 10 11 12 A A A Frequencies -- 180.1046 250.6449 271.7166 Red. masses -- 4.3005 3.6829 6.5216 Frc consts -- 0.0822 0.1363 0.2837 IR Inten -- 5.5857 1.1948 16.8746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 0.09 -0.01 0.07 -0.11 0.11 -0.01 -0.01 2 6 -0.02 0.01 -0.01 0.08 0.03 -0.06 0.13 -0.07 0.08 3 6 -0.01 0.08 -0.02 0.00 0.06 0.09 0.18 0.30 0.19 4 6 -0.06 -0.14 0.06 -0.12 -0.06 0.06 0.07 0.18 0.12 5 1 -0.12 -0.19 0.19 0.04 0.16 -0.24 0.09 0.01 -0.15 6 1 -0.09 0.03 0.02 0.24 -0.02 -0.12 0.04 -0.09 0.08 7 1 -0.05 0.20 0.04 0.02 0.20 0.17 0.10 0.29 0.16 8 1 -0.08 -0.31 0.09 -0.27 -0.21 0.11 -0.06 0.20 0.13 9 6 0.12 0.01 -0.02 -0.05 0.04 0.08 0.07 -0.11 -0.04 10 8 0.07 -0.01 -0.02 -0.07 -0.04 0.15 -0.08 -0.09 -0.13 11 8 0.25 0.11 0.07 -0.09 0.01 0.07 -0.09 -0.13 -0.12 12 6 -0.14 0.06 0.04 0.09 -0.05 -0.13 -0.02 -0.05 0.14 13 1 -0.21 -0.20 0.13 0.11 0.02 -0.17 0.00 0.08 0.13 14 1 -0.25 0.24 -0.05 0.11 -0.27 -0.16 0.01 0.08 0.20 15 1 -0.22 0.12 0.01 0.17 0.07 -0.23 -0.03 -0.22 0.27 16 6 -0.02 0.04 -0.12 0.04 0.05 -0.06 0.03 0.12 0.03 17 8 -0.06 0.03 -0.12 0.13 -0.03 -0.12 -0.12 -0.04 -0.09 18 8 -0.02 -0.07 -0.11 0.02 0.00 -0.10 -0.13 -0.10 -0.14 19 6 -0.01 -0.02 0.15 -0.04 -0.05 0.13 -0.01 0.07 0.05 20 1 0.08 -0.06 0.17 -0.06 -0.05 0.16 0.17 -0.01 0.09 21 1 0.09 -0.04 0.26 0.08 -0.15 0.24 0.01 0.14 0.12 22 1 -0.19 0.08 0.21 -0.22 0.01 0.19 -0.12 0.19 0.09 13 14 15 A A A Frequencies -- 291.7981 349.0455 387.8600 Red. masses -- 4.9859 3.8117 4.1765 Frc consts -- 0.2501 0.2736 0.3702 IR Inten -- 21.7504 12.7681 1.0809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.03 0.05 0.14 -0.12 0.21 0.05 0.00 2 6 -0.07 -0.02 0.05 0.07 0.03 0.00 0.05 0.01 0.02 3 6 -0.10 -0.10 0.05 -0.04 -0.03 -0.03 0.00 -0.08 -0.10 4 6 -0.05 0.15 -0.03 -0.06 -0.17 0.04 0.18 -0.15 0.05 5 1 -0.06 0.09 -0.10 0.21 0.34 -0.27 0.37 0.24 -0.03 6 1 -0.05 -0.03 0.03 0.22 -0.07 -0.08 -0.05 0.01 0.05 7 1 -0.09 -0.19 -0.01 0.02 0.14 0.08 0.00 -0.09 -0.11 8 1 -0.01 0.41 -0.08 -0.17 -0.46 0.10 0.22 -0.38 0.07 9 6 0.01 -0.03 -0.02 -0.02 0.00 0.08 0.03 -0.03 -0.03 10 8 0.06 0.13 -0.15 0.02 0.20 -0.08 0.00 -0.09 0.01 11 8 0.05 -0.07 -0.04 0.00 -0.14 0.04 0.01 0.00 -0.04 12 6 -0.07 -0.02 0.15 -0.05 -0.12 0.16 0.01 0.00 -0.01 13 1 -0.09 -0.05 0.18 -0.06 -0.12 0.17 0.00 0.01 0.00 14 1 -0.09 0.18 0.17 -0.05 0.02 0.18 0.00 0.02 -0.01 15 1 -0.13 -0.13 0.25 -0.09 -0.19 0.23 0.01 -0.02 0.01 16 6 0.00 -0.03 0.01 0.00 0.00 -0.07 -0.08 -0.03 -0.01 17 8 0.30 -0.14 -0.07 -0.10 0.10 0.01 0.01 0.02 0.03 18 8 -0.01 0.07 -0.04 0.06 0.00 0.00 -0.13 0.17 -0.03 19 6 -0.12 -0.03 0.13 0.06 -0.02 -0.04 -0.24 0.11 0.08 20 1 -0.20 -0.01 0.15 0.04 -0.01 -0.04 -0.31 0.12 0.11 21 1 0.01 -0.17 0.23 0.03 -0.01 -0.06 -0.12 -0.03 0.15 22 1 -0.27 -0.02 0.18 0.09 -0.03 -0.05 -0.34 0.12 0.11 16 17 18 A A A Frequencies -- 479.7625 574.3845 606.8603 Red. masses -- 5.2969 4.3535 6.0150 Frc consts -- 0.7183 0.8462 1.3052 IR Inten -- 5.7127 8.2442 5.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.23 0.03 -0.04 0.11 0.05 -0.13 0.11 0.01 2 6 -0.08 0.02 0.16 -0.05 0.20 -0.08 0.03 0.02 0.15 3 6 -0.21 -0.11 0.11 0.06 0.15 -0.11 -0.02 0.07 -0.15 4 6 -0.06 0.08 0.17 -0.01 -0.01 -0.06 -0.04 -0.05 -0.11 5 1 0.23 0.52 -0.23 -0.10 0.00 0.30 -0.14 0.07 0.05 6 1 -0.16 0.07 0.18 -0.02 0.33 -0.04 -0.32 -0.31 0.15 7 1 -0.26 -0.02 0.12 0.26 0.32 0.06 0.08 0.08 -0.11 8 1 -0.05 0.15 0.15 0.00 -0.32 0.00 -0.07 -0.48 -0.03 9 6 0.04 -0.05 -0.12 -0.12 0.11 -0.13 0.47 0.04 0.20 10 8 0.01 -0.23 0.03 -0.01 -0.10 0.14 -0.14 -0.04 -0.05 11 8 0.07 0.01 -0.12 0.10 -0.13 -0.10 -0.09 0.00 -0.08 12 6 0.01 0.05 -0.03 -0.01 -0.13 0.08 0.01 0.04 -0.03 13 1 -0.01 0.04 0.00 -0.05 -0.13 0.16 0.02 0.10 -0.04 14 1 -0.02 0.14 -0.04 -0.08 0.17 0.08 0.03 0.01 -0.01 15 1 0.00 -0.02 0.02 -0.04 -0.28 0.21 0.01 0.01 -0.01 16 6 -0.04 -0.04 -0.12 -0.07 0.00 0.03 -0.08 0.01 0.01 17 8 -0.04 0.10 -0.02 0.10 -0.05 -0.01 0.10 -0.04 -0.02 18 8 0.11 -0.02 0.00 -0.03 -0.04 0.09 -0.03 -0.04 0.10 19 6 0.11 -0.07 -0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 20 1 0.08 -0.05 -0.04 0.05 -0.01 -0.04 0.05 -0.01 -0.04 21 1 0.08 -0.06 -0.05 -0.07 0.09 -0.05 -0.08 0.11 -0.06 22 1 0.13 -0.08 -0.04 0.10 -0.05 -0.03 0.11 -0.06 -0.04 19 20 21 A A A Frequencies -- 640.5622 667.1913 732.2572 Red. masses -- 4.0068 5.0256 4.0515 Frc consts -- 0.9687 1.3181 1.2799 IR Inten -- 32.6993 4.6867 11.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.04 -0.05 0.11 0.04 -0.15 0.15 0.04 2 6 0.04 0.14 -0.05 0.03 -0.04 0.15 -0.01 -0.04 0.19 3 6 0.01 -0.18 0.08 -0.08 -0.02 -0.14 0.18 0.03 0.00 4 6 -0.02 -0.01 -0.06 -0.01 -0.10 -0.06 -0.06 -0.02 -0.17 5 1 -0.17 -0.12 0.22 0.15 0.36 -0.12 -0.15 0.13 0.04 6 1 0.29 0.19 -0.09 0.37 0.08 0.08 0.11 -0.01 0.16 7 1 -0.15 -0.49 -0.15 -0.16 -0.27 -0.29 0.47 0.29 0.23 8 1 0.05 0.22 -0.11 0.11 -0.30 -0.05 -0.17 -0.33 -0.08 9 6 0.14 0.13 0.03 -0.13 -0.10 -0.06 -0.09 -0.09 -0.05 10 8 -0.08 -0.03 0.08 0.07 -0.03 -0.04 0.05 -0.04 -0.04 11 8 0.02 -0.07 -0.09 0.02 0.04 0.03 0.01 0.03 0.03 12 6 0.00 -0.06 0.03 0.00 0.05 -0.02 0.00 0.05 -0.02 13 1 -0.03 -0.05 0.09 0.01 0.03 -0.05 0.01 0.04 -0.04 14 1 -0.04 0.14 0.04 0.01 -0.03 -0.03 0.02 -0.05 -0.02 15 1 -0.03 -0.17 0.12 0.02 0.08 -0.06 0.01 0.08 -0.05 16 6 0.19 0.05 0.08 0.16 0.34 0.24 0.06 -0.17 -0.01 17 8 -0.14 -0.01 0.03 -0.01 -0.09 -0.09 -0.05 -0.02 0.12 18 8 0.03 0.05 -0.16 -0.07 -0.09 0.02 0.05 0.08 -0.12 19 6 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.03 0.03 -0.01 20 1 -0.08 0.01 0.07 0.07 -0.02 -0.02 -0.10 0.03 0.07 21 1 0.13 -0.16 0.10 -0.06 0.11 -0.04 0.16 -0.21 0.10 22 1 -0.18 0.09 0.05 0.07 -0.04 -0.02 -0.19 0.10 0.05 22 23 24 A A A Frequencies -- 825.7865 866.8747 890.5579 Red. masses -- 1.5677 1.3514 2.0051 Frc consts -- 0.6299 0.5984 0.9369 IR Inten -- 17.6923 62.9168 17.6055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.03 -0.04 -0.08 0.03 0.01 0.09 0.01 2 6 0.05 0.00 0.05 -0.04 -0.03 0.02 -0.10 0.06 -0.05 3 6 0.06 0.07 0.05 0.03 0.00 -0.04 0.06 0.00 0.04 4 6 0.02 0.01 -0.03 -0.03 -0.07 -0.01 -0.02 -0.09 0.00 5 1 0.10 0.21 -0.22 0.35 0.44 -0.34 -0.01 0.00 0.39 6 1 0.52 0.13 -0.04 0.10 0.02 0.00 0.54 0.21 -0.16 7 1 -0.34 -0.52 -0.39 0.18 0.32 0.19 0.00 0.05 0.05 8 1 -0.03 -0.13 0.01 0.22 0.51 -0.15 0.19 0.45 -0.13 9 6 -0.02 0.01 0.00 0.01 0.03 0.03 0.08 -0.05 -0.02 10 8 0.00 0.01 0.02 -0.02 0.02 0.04 0.03 -0.06 -0.08 11 8 0.01 0.00 -0.02 0.02 -0.02 -0.04 -0.06 0.03 0.08 12 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.04 0.04 13 1 0.00 0.01 0.01 -0.01 0.02 0.02 0.02 -0.04 -0.04 14 1 -0.01 0.05 0.00 -0.03 0.15 -0.02 0.06 -0.31 0.04 15 1 0.00 -0.02 0.02 -0.01 -0.05 0.04 0.01 0.12 -0.09 16 6 -0.07 -0.07 -0.08 0.01 0.00 0.01 -0.02 0.00 -0.04 17 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 18 8 0.00 0.00 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 19 6 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.03 0.01 0.01 20 1 0.01 0.00 -0.01 -0.01 0.01 0.00 0.02 0.01 -0.02 21 1 -0.05 0.06 -0.02 -0.01 0.01 0.00 -0.10 0.11 -0.04 22 1 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 923.1362 947.6044 974.8328 Red. masses -- 2.3758 1.7004 2.6879 Frc consts -- 1.1929 0.8996 1.5050 IR Inten -- 13.3923 10.8470 32.2406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.08 0.03 -0.03 0.01 0.05 0.05 -0.03 2 6 0.01 0.10 -0.09 -0.16 -0.06 -0.03 -0.04 -0.03 -0.01 3 6 -0.07 0.02 -0.05 -0.05 -0.03 -0.01 -0.04 0.18 -0.10 4 6 0.03 0.10 0.01 0.06 0.11 0.00 -0.05 -0.09 0.09 5 1 0.35 0.47 -0.32 0.05 -0.02 0.09 -0.06 -0.11 0.14 6 1 -0.12 0.24 0.00 0.71 0.03 -0.22 0.19 -0.09 -0.09 7 1 0.06 0.06 0.01 0.15 0.23 0.19 -0.28 -0.16 -0.32 8 1 0.01 -0.30 0.08 -0.09 -0.45 0.13 0.20 0.31 -0.02 9 6 0.07 0.01 -0.06 0.03 -0.01 0.06 0.00 -0.02 0.03 10 8 0.02 -0.04 -0.06 -0.02 0.01 0.01 0.00 0.00 0.00 11 8 -0.06 0.05 0.08 0.01 -0.03 -0.03 0.01 -0.01 -0.01 12 6 -0.01 -0.09 0.07 0.01 0.05 -0.03 0.00 0.03 -0.02 13 1 0.03 -0.09 -0.03 -0.01 0.01 0.02 -0.01 0.01 0.01 14 1 0.07 -0.39 0.06 -0.03 0.16 -0.04 -0.01 0.08 -0.02 15 1 0.01 0.12 -0.09 -0.01 -0.03 0.02 -0.01 -0.01 0.01 16 6 -0.01 -0.01 0.05 0.00 0.01 0.02 -0.10 -0.02 0.08 17 8 -0.01 -0.04 0.05 0.00 -0.01 0.01 0.01 -0.07 0.09 18 8 0.01 0.03 -0.05 0.00 0.01 -0.01 0.00 0.07 -0.08 19 6 0.05 -0.02 -0.02 0.02 -0.01 0.00 0.14 -0.06 -0.05 20 1 -0.02 -0.01 0.04 0.00 0.00 0.01 -0.04 -0.04 0.09 21 1 0.16 -0.18 0.06 0.04 -0.04 0.01 0.40 -0.43 0.13 22 1 -0.07 0.03 0.02 -0.01 0.00 0.00 -0.19 0.09 0.06 28 29 30 A A A Frequencies -- 1062.8193 1067.0158 1084.9018 Red. masses -- 1.2855 1.2646 1.6589 Frc consts -- 0.8555 0.8483 1.1504 IR Inten -- 5.4526 5.6896 21.8181 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 -0.03 -0.01 0.03 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.06 -0.07 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 5 1 0.01 0.00 0.01 0.01 0.00 0.01 0.40 0.38 0.63 6 1 0.03 -0.06 -0.02 0.00 -0.01 -0.01 -0.16 -0.21 -0.07 7 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.05 -0.08 0.02 8 1 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.27 0.05 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.08 0.05 10 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 11 8 0.06 0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 12 6 -0.12 -0.06 -0.04 0.00 0.00 0.00 0.00 0.08 -0.06 13 1 0.09 0.74 -0.16 0.00 0.03 -0.01 -0.03 0.07 0.03 14 1 0.22 -0.24 0.23 0.01 0.00 0.01 -0.02 0.22 -0.03 15 1 0.25 -0.36 0.18 0.01 -0.02 0.01 0.00 -0.12 0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 18 8 -0.01 0.00 0.00 0.05 0.03 0.02 -0.04 0.03 0.00 19 6 0.01 0.00 0.00 -0.08 -0.08 -0.07 0.05 -0.04 0.00 20 1 -0.02 0.01 0.00 0.64 -0.38 0.16 0.01 -0.02 0.01 21 1 0.01 -0.02 0.00 -0.06 0.30 0.14 0.04 -0.04 0.01 22 1 0.00 -0.01 0.00 -0.24 0.48 0.04 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1095.8885 1109.4044 1113.9161 Red. masses -- 5.9419 1.9325 1.7402 Frc consts -- 4.2045 1.4013 1.2722 IR Inten -- 4.7845 64.9652 73.0406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 -0.04 0.03 0.01 -0.04 0.03 0.01 2 6 -0.01 0.06 -0.12 0.01 0.05 -0.06 0.00 0.01 -0.04 3 6 -0.07 0.14 -0.14 0.00 0.00 0.05 0.00 0.01 0.04 4 6 -0.06 0.05 0.13 0.00 0.01 0.01 -0.01 0.01 0.01 5 1 0.16 0.21 0.20 -0.21 -0.11 -0.33 -0.05 0.02 -0.02 6 1 -0.04 -0.24 -0.18 -0.07 0.02 -0.04 -0.02 -0.26 -0.10 7 1 -0.38 -0.02 -0.26 0.02 0.00 0.05 -0.03 0.01 0.03 8 1 -0.05 0.03 0.13 0.77 -0.22 -0.08 0.57 -0.18 -0.06 9 6 0.00 -0.07 0.05 0.01 -0.01 -0.01 -0.02 -0.06 0.04 10 8 0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.03 11 8 0.00 -0.09 0.06 0.01 -0.15 0.06 -0.04 0.13 0.01 12 6 -0.02 0.11 -0.07 -0.04 0.16 -0.04 0.07 -0.14 -0.05 13 1 -0.02 0.15 0.00 -0.01 0.11 -0.06 -0.05 -0.06 0.18 14 1 0.02 0.13 0.01 0.05 -0.11 0.02 -0.09 0.51 -0.05 15 1 0.03 -0.11 0.09 0.03 0.06 0.00 -0.05 -0.36 0.18 16 6 0.17 -0.11 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 17 8 -0.01 -0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.24 -0.19 -0.02 -0.03 0.05 -0.02 0.00 0.01 -0.02 19 6 -0.27 0.25 0.00 0.03 -0.05 0.04 0.00 -0.01 0.02 20 1 -0.14 0.16 -0.06 0.06 -0.02 -0.06 0.02 0.00 -0.04 21 1 -0.17 0.11 -0.04 -0.13 0.14 -0.06 -0.08 0.07 -0.04 22 1 0.05 -0.06 -0.08 0.15 -0.09 -0.01 0.09 -0.05 -0.01 34 35 36 A A A Frequencies -- 1121.9848 1131.5730 1184.0884 Red. masses -- 1.7800 1.4243 2.7664 Frc consts -- 1.3202 1.0745 2.2853 IR Inten -- 80.2030 15.3893 300.5853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 -0.01 -0.01 -0.02 0.02 0.01 2 6 0.01 0.02 -0.01 -0.02 0.01 0.02 0.00 0.01 -0.02 3 6 0.02 -0.05 0.05 0.01 0.00 -0.04 -0.01 0.02 -0.05 4 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 5 1 -0.12 -0.08 -0.18 -0.10 -0.13 -0.23 -0.03 0.01 -0.04 6 1 -0.04 0.13 0.04 -0.02 0.58 0.19 0.02 -0.13 -0.06 7 1 0.13 -0.05 0.07 0.01 0.00 -0.04 -0.64 0.40 0.01 8 1 0.22 -0.09 -0.03 -0.38 0.13 0.04 -0.09 0.04 0.02 9 6 0.01 -0.01 0.00 0.04 0.01 -0.02 0.00 0.01 -0.01 10 8 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.01 -0.01 11 8 -0.01 -0.02 0.04 -0.04 -0.02 0.10 -0.01 0.00 0.02 12 6 0.01 0.02 -0.04 0.02 0.01 -0.09 0.00 0.00 -0.01 13 1 -0.03 0.03 0.05 -0.07 0.06 0.15 -0.02 0.00 0.04 14 1 -0.01 0.14 0.00 -0.01 0.35 0.01 0.01 0.03 0.01 15 1 0.00 -0.13 0.09 -0.01 -0.35 0.22 -0.02 -0.02 0.01 16 6 -0.06 0.04 0.00 0.01 0.00 0.00 0.26 -0.09 -0.11 17 8 0.01 0.03 -0.05 0.00 -0.01 0.01 -0.01 -0.01 0.01 18 8 0.02 -0.09 0.09 -0.01 0.02 -0.02 -0.16 0.03 0.12 19 6 0.00 0.10 -0.12 0.01 -0.03 0.02 0.07 -0.04 -0.05 20 1 -0.18 0.03 0.20 0.04 -0.01 -0.04 -0.20 -0.02 0.22 21 1 0.42 -0.43 0.19 -0.08 0.08 -0.04 0.08 0.05 0.09 22 1 -0.46 0.23 0.06 0.09 -0.04 -0.01 -0.33 0.13 0.10 37 38 39 A A A Frequencies -- 1219.3765 1237.6551 1238.2658 Red. masses -- 1.6279 1.0974 1.0568 Frc consts -- 1.4261 0.9904 0.9547 IR Inten -- 82.2790 48.6903 29.6821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.12 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.05 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.24 -0.13 -0.52 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 1 0.05 -0.44 -0.21 0.04 -0.20 -0.06 0.00 -0.02 -0.01 7 1 0.28 -0.19 -0.07 0.03 -0.01 0.00 -0.04 0.03 0.00 8 1 -0.40 0.18 0.10 -0.03 0.02 0.01 -0.01 0.00 0.00 9 6 -0.03 -0.08 0.06 0.00 0.04 -0.04 0.00 0.00 0.00 10 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.01 -0.05 -0.01 -0.05 0.00 0.00 0.00 13 1 0.05 0.01 -0.09 -0.20 -0.26 0.32 -0.01 -0.01 0.02 14 1 -0.06 0.04 -0.05 0.44 0.20 0.52 0.02 0.01 0.03 15 1 0.03 0.04 -0.03 0.41 0.15 -0.20 0.02 0.01 -0.01 16 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.04 20 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.36 -0.07 -0.11 21 1 -0.01 0.02 0.00 0.02 0.01 0.03 -0.29 -0.31 -0.57 22 1 0.00 0.01 0.00 0.04 0.02 -0.01 -0.51 -0.22 0.16 40 41 42 A A A Frequencies -- 1241.2181 1245.4609 1252.2543 Red. masses -- 1.2312 1.0764 1.5038 Frc consts -- 1.1175 0.9837 1.3894 IR Inten -- 24.3089 28.3556 69.4287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.01 -0.05 3 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 4 6 -0.02 0.01 0.00 -0.03 0.01 0.02 -0.04 0.01 0.01 5 1 0.01 0.01 0.02 0.03 0.02 0.04 0.02 0.01 0.01 6 1 -0.08 0.38 0.12 -0.02 0.08 0.03 -0.11 0.47 0.14 7 1 -0.04 0.00 -0.01 0.23 -0.16 -0.04 0.14 -0.14 -0.04 8 1 0.05 -0.04 -0.01 0.04 -0.02 0.01 0.06 -0.05 0.00 9 6 -0.01 -0.07 0.08 0.00 -0.01 0.01 -0.02 -0.11 0.12 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.01 0.01 -0.04 0.00 0.00 -0.01 0.03 0.01 -0.07 12 6 -0.05 0.00 0.05 0.00 0.00 0.00 0.02 -0.03 -0.03 13 1 0.18 -0.25 -0.49 -0.02 0.02 0.05 -0.15 0.26 0.42 14 1 -0.09 0.30 0.02 0.03 0.00 0.03 0.20 -0.06 0.18 15 1 0.61 0.03 -0.10 -0.02 0.04 -0.03 -0.31 0.33 -0.23 16 6 0.02 -0.01 -0.01 0.01 0.00 0.00 0.04 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.02 19 6 0.00 0.00 0.00 0.03 0.02 -0.05 0.00 -0.01 0.01 20 1 -0.01 0.01 -0.01 -0.12 -0.17 0.64 -0.01 0.06 -0.17 21 1 0.00 0.00 0.00 -0.10 0.35 0.03 0.00 -0.06 -0.02 22 1 -0.01 0.02 0.01 -0.19 -0.52 0.02 -0.01 0.17 0.02 43 44 45 A A A Frequencies -- 1261.0687 1334.0500 1335.1073 Red. masses -- 1.5334 1.1993 1.2028 Frc consts -- 1.4367 1.2576 1.2632 IR Inten -- 222.5216 64.3044 65.3111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 -0.06 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 3 6 -0.02 0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.08 0.02 0.07 0.00 0.00 -0.01 0.01 -0.01 -0.01 5 1 0.10 0.08 0.14 -0.01 -0.01 -0.02 0.00 -0.01 0.00 6 1 0.01 -0.08 -0.02 -0.01 0.06 0.02 0.02 -0.06 -0.02 7 1 0.69 -0.48 -0.11 -0.05 0.03 0.01 -0.03 0.03 0.01 8 1 0.10 -0.02 0.05 0.00 0.00 -0.01 0.00 0.01 -0.01 9 6 0.02 0.06 -0.05 -0.01 -0.04 0.03 0.01 0.03 -0.03 10 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 11 8 -0.01 0.00 0.03 0.01 0.04 -0.04 -0.01 -0.03 0.03 12 6 0.00 0.00 0.01 0.00 0.06 -0.02 0.00 -0.05 0.02 13 1 0.03 -0.08 -0.10 -0.11 -0.41 0.09 0.08 0.33 -0.07 14 1 -0.05 0.00 -0.05 0.15 -0.42 0.03 -0.12 0.33 -0.02 15 1 0.07 -0.12 0.09 0.04 -0.35 0.28 -0.03 0.28 -0.22 16 6 0.10 -0.04 -0.04 -0.03 0.01 0.01 -0.04 0.02 0.01 17 8 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 18 8 -0.05 0.00 0.04 0.04 -0.02 -0.01 0.05 -0.02 -0.02 19 6 0.01 -0.02 0.01 0.04 -0.03 0.00 0.05 -0.04 0.00 20 1 -0.06 0.09 -0.21 -0.32 0.13 -0.06 -0.40 0.16 -0.08 21 1 -0.03 -0.05 -0.06 -0.18 0.29 -0.11 -0.23 0.36 -0.13 22 1 -0.09 0.25 0.05 -0.26 0.24 0.10 -0.32 0.30 0.12 46 47 48 A A A Frequencies -- 1418.9977 1474.7632 1517.5507 Red. masses -- 6.7119 7.3092 6.4800 Frc consts -- 7.9626 9.3663 8.7925 IR Inten -- 14.1367 41.2895 39.3144 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.19 0.31 0.03 -0.19 -0.25 0.41 -0.12 0.18 2 6 -0.01 -0.32 -0.25 -0.04 0.26 0.22 -0.05 0.16 0.10 3 6 0.30 -0.14 -0.07 0.32 -0.22 -0.21 -0.11 0.09 0.11 4 6 -0.25 0.09 0.04 -0.26 0.18 0.22 -0.33 0.01 -0.32 5 1 0.06 0.23 -0.13 0.17 -0.05 0.25 0.26 -0.22 -0.28 6 1 -0.23 0.05 -0.07 0.10 -0.13 0.04 0.10 -0.30 -0.04 7 1 -0.49 0.03 -0.19 -0.33 0.17 -0.16 -0.13 -0.10 -0.01 8 1 -0.08 -0.23 0.08 0.26 -0.22 0.16 0.06 -0.23 -0.35 9 6 0.05 0.08 -0.04 -0.02 -0.04 0.01 0.00 0.00 0.02 10 8 -0.02 0.03 0.02 0.02 -0.03 -0.02 0.01 -0.03 -0.02 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.09 0.04 0.04 -0.06 0.04 0.02 0.04 -0.02 -0.03 17 8 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 18 8 0.00 0.01 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.01 19 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 22 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1793.5424 1808.5837 2667.6334 Red. masses -- 12.6831 11.6899 1.0917 Frc consts -- 24.0380 22.5288 4.5772 IR Inten -- 548.1830 297.5483 58.2071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.08 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.04 0.06 -0.04 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.07 0.06 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 7 1 -0.05 0.06 0.01 -0.27 0.13 0.05 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 9 6 -0.27 0.56 0.50 0.06 -0.14 -0.09 0.00 0.00 0.00 10 8 0.19 -0.34 -0.35 -0.04 0.07 0.07 0.00 0.00 0.00 11 8 0.02 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.06 -0.03 -0.06 13 1 -0.03 -0.04 0.04 -0.01 0.03 -0.02 0.66 -0.11 0.28 14 1 0.03 -0.12 0.02 0.00 0.03 0.00 0.00 -0.01 -0.06 15 1 -0.04 -0.06 0.04 0.01 0.01 -0.01 0.05 0.42 0.53 16 6 -0.01 -0.10 0.15 0.05 -0.48 0.59 0.00 0.00 0.00 17 8 0.00 0.07 -0.09 0.00 0.30 -0.39 0.00 0.00 0.00 18 8 0.01 0.00 -0.01 0.01 0.02 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 -0.05 0.01 0.02 0.00 0.00 0.00 21 1 -0.01 0.02 0.00 -0.07 0.08 -0.03 0.01 0.00 0.00 22 1 -0.02 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 2672.4348 2685.7363 2688.3171 Red. masses -- 1.0910 1.0909 1.0917 Frc consts -- 4.5909 4.6364 4.6483 IR Inten -- 59.9328 71.4908 57.1298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 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 8 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 6 0.00 0.00 0.00 -0.06 0.02 0.05 0.01 0.00 0.00 13 1 -0.01 0.00 -0.01 0.39 -0.05 0.22 -0.03 0.00 -0.02 14 1 -0.01 0.00 0.01 0.51 0.13 -0.48 -0.04 -0.01 0.04 15 1 0.00 0.00 0.00 -0.09 -0.32 -0.40 0.01 0.02 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 0.04 0.07 0.00 0.00 0.00 -0.05 -0.05 0.05 20 1 -0.21 -0.60 -0.18 0.01 0.02 0.01 0.15 0.44 0.19 21 1 0.04 0.03 0.02 0.04 0.02 -0.03 0.57 0.23 -0.43 22 1 -0.21 0.06 -0.71 -0.01 0.00 -0.04 -0.15 -0.01 -0.38 55 56 57 A A A Frequencies -- 2707.1763 2716.2344 2752.6861 Red. masses -- 1.0706 1.0697 1.0231 Frc consts -- 4.6228 4.6500 4.5674 IR Inten -- 112.3040 181.7620 24.6282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.03 -0.02 0.02 -0.06 0.00 0.00 0.00 3 6 0.02 0.03 -0.06 0.01 0.01 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.05 0.05 0.01 -0.02 0.02 0.00 6 1 -0.11 0.12 -0.40 0.22 -0.25 0.83 0.00 0.00 0.01 7 1 -0.21 -0.42 0.76 -0.10 -0.20 0.37 0.00 -0.01 0.01 8 1 -0.02 -0.02 -0.11 0.00 0.00 -0.01 0.00 0.00 0.03 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 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 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 13 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.47 0.06 -0.20 14 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.49 0.11 -0.46 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.30 0.41 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 21 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.01 -0.02 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 58 59 60 A A A Frequencies -- 2755.7029 2763.0268 2772.9550 Red. masses -- 1.0224 1.0764 1.0843 Frc consts -- 4.5744 4.8416 4.9123 IR Inten -- 36.7109 108.6557 163.5185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.06 0.05 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.01 0.01 0.04 5 1 0.02 -0.01 0.00 0.36 -0.30 -0.06 0.66 -0.56 -0.10 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.06 7 1 0.00 0.00 -0.01 -0.03 -0.05 0.09 0.01 0.01 -0.01 8 1 -0.01 -0.01 -0.03 0.15 0.14 0.85 -0.08 -0.08 -0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 14 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 15 1 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 -0.50 -0.17 0.00 -0.01 0.00 0.01 0.02 0.01 21 1 0.48 0.21 -0.37 0.01 0.00 -0.01 -0.02 -0.01 0.01 22 1 0.14 -0.02 0.50 0.00 0.00 0.01 -0.01 0.00 -0.02 ------------------- - 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 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1405.732992457.771052954.47041 X 0.99974 -0.01673 -0.01560 Y 0.01617 0.99922 -0.03590 Z 0.01619 0.03564 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06161 0.03524 0.02932 Rotational constants (GHZ): 1.28384 0.73430 0.61085 1 imaginary frequencies ignored. Zero-point vibrational energy 406982.9 (Joules/Mol) 97.27125 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.86 50.63 64.76 99.78 120.87 (Kelvin) 145.57 185.24 237.30 259.13 360.62 390.94 419.83 502.20 558.04 690.27 826.41 873.14 921.62 959.94 1053.55 1188.12 1247.24 1281.31 1328.19 1363.39 1402.57 1529.16 1535.20 1560.93 1576.74 1596.18 1602.67 1614.28 1628.08 1703.64 1754.41 1780.71 1781.59 1785.83 1791.94 1801.71 1814.39 1919.40 1920.92 2041.62 2121.85 2183.41 2580.50 2602.15 3838.12 3845.03 3864.17 3867.88 3895.02 3908.05 3960.50 3964.84 3975.37 3989.66 Zero-point correction= 0.155012 (Hartree/Particle) Thermal correction to Energy= 0.168311 Thermal correction to Enthalpy= 0.169255 Thermal correction to Gibbs Free Energy= 0.112455 Sum of electronic and zero-point Energies= 0.004427 Sum of electronic and thermal Energies= 0.017726 Sum of electronic and thermal Enthalpies= 0.018670 Sum of electronic and thermal Free Energies= -0.038129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.616 44.999 119.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.702 Vibrational 103.839 39.038 47.542 Vibration 1 0.593 1.985 6.495 Vibration 2 0.594 1.982 5.513 Vibration 3 0.595 1.979 5.025 Vibration 4 0.598 1.969 4.172 Vibration 5 0.601 1.960 3.795 Vibration 6 0.604 1.948 3.432 Vibration 7 0.611 1.925 2.965 Vibration 8 0.623 1.886 2.492 Vibration 9 0.629 1.867 2.327 Vibration 10 0.663 1.762 1.726 Vibration 11 0.675 1.725 1.585 Vibration 12 0.687 1.689 1.464 Vibration 13 0.726 1.577 1.170 Vibration 14 0.756 1.496 1.008 Vibration 15 0.836 1.295 0.711 Vibration 16 0.931 1.087 0.496 Vibration 17 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.188028D-51 -51.725778 -119.103005 Total V=0 0.375371D+20 19.574461 45.071862 Vib (Bot) 0.188609D-65 -65.724437 -151.336108 Vib (Bot) 1 0.965652D+01 0.984821 2.267633 Vib (Bot) 2 0.588189D+01 0.769517 1.771878 Vib (Bot) 3 0.459467D+01 0.662254 1.524896 Vib (Bot) 4 0.297419D+01 0.473369 1.089973 Vib (Bot) 5 0.244986D+01 0.389140 0.896029 Vib (Bot) 6 0.202799D+01 0.307066 0.707046 Vib (Bot) 7 0.158398D+01 0.199749 0.459940 Vib (Bot) 8 0.122388D+01 0.087737 0.202022 Vib (Bot) 9 0.111515D+01 0.047333 0.108988 Vib (Bot) 10 0.778440D+00 -0.108775 -0.250463 Vib (Bot) 11 0.710637D+00 -0.148352 -0.341593 Vib (Bot) 12 0.654718D+00 -0.183946 -0.423551 Vib (Bot) 13 0.528910D+00 -0.276618 -0.636936 Vib (Bot) 14 0.463584D+00 -0.333872 -0.768768 Vib (Bot) 15 0.348674D+00 -0.457580 -1.053618 Vib (Bot) 16 0.266787D+00 -0.573836 -1.321305 Vib (Bot) 17 0.244315D+00 -0.612049 -1.409296 Vib (V=0) 0.376532D+06 5.575802 12.838759 Vib (V=0) 1 0.101695D+02 1.007298 2.319389 Vib (V=0) 2 0.640311D+01 0.806391 1.856783 Vib (V=0) 3 0.512179D+01 0.709422 1.633505 Vib (V=0) 4 0.351593D+01 0.546040 1.257304 Vib (V=0) 5 0.300036D+01 0.477173 1.098732 Vib (V=0) 6 0.258872D+01 0.413085 0.951163 Vib (V=0) 7 0.216102D+01 0.334659 0.770580 Vib (V=0) 8 0.182207D+01 0.260565 0.599974 Vib (V=0) 9 0.172211D+01 0.236061 0.543552 Vib (V=0) 10 0.142519D+01 0.153872 0.354302 Vib (V=0) 11 0.136891D+01 0.136375 0.314015 Vib (V=0) 12 0.132381D+01 0.121824 0.280510 Vib (V=0) 13 0.122784D+01 0.089141 0.205254 Vib (V=0) 14 0.118184D+01 0.072560 0.167075 Vib (V=0) 15 0.110957D+01 0.045154 0.103971 Vib (V=0) 16 0.106672D+01 0.028052 0.064592 Vib (V=0) 17 0.105650D+01 0.023869 0.054960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.114369D+07 6.058308 13.949771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009518 0.000006540 -0.000008525 2 6 0.000001036 -0.000002219 0.000001000 3 6 -0.000000728 0.000000172 -0.000000473 4 6 0.000009821 -0.000005455 0.000008141 5 1 -0.000000607 0.000000051 -0.000000285 6 1 -0.000000329 0.000000551 -0.000000020 7 1 -0.000000521 -0.000000516 0.000000016 8 1 0.000000549 -0.000000377 0.000000207 9 6 0.000000402 0.000001463 0.000000052 10 8 -0.000000127 -0.000000171 -0.000000523 11 8 -0.000000802 0.000000219 -0.000000421 12 6 0.000000428 -0.000000234 0.000000140 13 1 0.000000101 0.000000012 -0.000000130 14 1 0.000000128 0.000000113 0.000000148 15 1 -0.000000137 0.000000022 -0.000000010 16 6 0.000000417 -0.000000124 0.000001011 17 8 -0.000000061 -0.000000212 -0.000000247 18 8 0.000000160 0.000000243 -0.000000062 19 6 -0.000000095 -0.000000120 -0.000000083 20 1 0.000000047 -0.000000085 0.000000005 21 1 -0.000000078 0.000000103 0.000000091 22 1 -0.000000085 0.000000022 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009821 RMS 0.000002503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014229 RMS 0.000001621 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32495 0.00030 0.00078 0.00118 0.00506 Eigenvalues --- 0.01069 0.01135 0.01549 0.01803 0.02757 Eigenvalues --- 0.03262 0.04728 0.05092 0.05736 0.06007 Eigenvalues --- 0.06018 0.06050 0.06088 0.06618 0.08900 Eigenvalues --- 0.09060 0.10007 0.10327 0.11373 0.11416 Eigenvalues --- 0.12494 0.13481 0.13707 0.14030 0.14316 Eigenvalues --- 0.14351 0.14909 0.14966 0.16564 0.17421 Eigenvalues --- 0.18213 0.20564 0.21514 0.21917 0.25873 Eigenvalues --- 0.25895 0.26230 0.26257 0.26649 0.26927 Eigenvalues --- 0.27131 0.27651 0.27696 0.28844 0.36141 Eigenvalues --- 0.36361 0.39438 0.40017 0.48207 0.50526 Eigenvalues --- 0.51359 0.58238 0.74752 0.90928 0.91246 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 R1 1 0.42265 0.41676 -0.27292 0.27070 -0.24915 R6 A11 D13 A3 D4 1 -0.24895 -0.22142 -0.21224 -0.21125 -0.20307 Angle between quadratic step and forces= 85.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025788 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69075 0.00000 0.00000 0.00000 0.00000 2.69075 R2 2.62306 0.00001 0.00000 0.00003 0.00003 2.62309 R3 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R4 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R5 2.80272 0.00000 0.00000 0.00000 0.00000 2.80271 R6 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R7 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R8 2.80593 0.00000 0.00000 0.00001 0.00001 2.80594 R9 2.03562 0.00000 0.00000 0.00000 0.00000 2.03561 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R12 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R13 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R14 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R15 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R16 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R17 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R18 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R19 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R20 2.06912 0.00000 0.00000 0.00000 0.00000 2.06911 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 A1 1.81195 0.00000 0.00000 -0.00001 -0.00001 1.81194 A2 2.19973 0.00000 0.00000 0.00000 0.00000 2.19974 A3 2.26547 0.00000 0.00000 0.00000 0.00000 2.26548 A4 2.09420 0.00000 0.00000 -0.00001 -0.00001 2.09419 A5 2.17566 0.00000 0.00000 0.00001 0.00001 2.17567 A6 1.96116 0.00000 0.00000 0.00000 0.00000 1.96117 A7 2.13341 0.00000 0.00000 0.00000 0.00000 2.13342 A8 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A9 1.99303 0.00000 0.00000 0.00000 0.00000 1.99302 A10 1.80010 0.00000 0.00000 -0.00001 -0.00001 1.80009 A11 2.26867 0.00000 0.00000 0.00000 0.00000 2.26867 A12 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 A13 2.22300 0.00000 0.00000 -0.00001 -0.00001 2.22299 A14 1.92301 0.00000 0.00000 0.00001 0.00001 1.92302 A15 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A16 2.03450 0.00000 0.00000 -0.00001 -0.00001 2.03448 A17 1.87600 0.00000 0.00000 0.00002 0.00002 1.87601 A18 1.79418 0.00000 0.00000 -0.00001 -0.00001 1.79417 A19 1.93512 0.00000 0.00000 -0.00001 -0.00001 1.93511 A20 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A21 1.94200 0.00000 0.00000 0.00000 0.00000 1.94200 A22 1.95642 0.00000 0.00000 0.00001 0.00001 1.95643 A23 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A24 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A25 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A26 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 A27 1.89002 0.00000 0.00000 -0.00001 -0.00001 1.89000 A28 1.79366 0.00000 0.00000 0.00001 0.00001 1.79367 A29 1.92888 0.00000 0.00000 0.00001 0.00001 1.92889 A30 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A31 1.93625 0.00000 0.00000 0.00000 0.00000 1.93625 A32 1.95645 0.00000 0.00000 0.00000 0.00000 1.95644 D1 -2.38059 0.00000 0.00000 0.00000 0.00000 -2.38060 D2 1.12900 0.00000 0.00000 0.00000 0.00000 1.12900 D3 0.65247 0.00000 0.00000 0.00000 0.00000 0.65247 D4 -2.12112 0.00000 0.00000 0.00000 0.00000 -2.12112 D5 0.36578 0.00000 0.00000 -0.00001 -0.00001 0.36577 D6 -2.66610 0.00000 0.00000 -0.00001 -0.00001 -2.66611 D7 -2.66155 0.00000 0.00000 -0.00001 -0.00001 -2.66157 D8 0.58975 0.00000 0.00000 -0.00001 -0.00001 0.58974 D9 -2.82232 0.00000 0.00000 -0.00002 -0.00002 -2.82233 D10 0.37765 0.00000 0.00000 -0.00003 -0.00003 0.37763 D11 0.66294 0.00000 0.00000 -0.00001 -0.00001 0.66293 D12 -2.42027 0.00000 0.00000 -0.00002 -0.00002 -2.42029 D13 1.04936 0.00000 0.00000 0.00002 0.00002 1.04938 D14 -2.19686 0.00000 0.00000 0.00002 0.00002 -2.19685 D15 -2.48410 0.00000 0.00000 0.00001 0.00001 -2.48409 D16 0.55287 0.00000 0.00000 0.00000 0.00000 0.55287 D17 0.38502 0.00000 0.00000 0.00029 0.00029 0.38531 D18 -2.76069 0.00000 0.00000 0.00028 0.00028 -2.76041 D19 -3.11857 0.00000 0.00000 0.00028 0.00028 -3.11829 D20 0.01890 0.00000 0.00000 0.00027 0.00027 0.01917 D21 -3.02641 0.00000 0.00000 0.00012 0.00012 -3.02628 D22 0.17011 0.00000 0.00000 0.00011 0.00011 0.17022 D23 1.43544 0.00000 0.00000 -0.00036 -0.00036 1.43508 D24 -2.78438 0.00000 0.00000 -0.00036 -0.00036 -2.78474 D25 -0.69062 0.00000 0.00000 -0.00037 -0.00037 -0.69098 D26 -3.07779 0.00000 0.00000 0.00000 0.00000 -3.07778 D27 0.06008 0.00000 0.00000 -0.00001 -0.00001 0.06007 D28 1.35037 0.00000 0.00000 0.00022 0.00022 1.35059 D29 -2.86432 0.00000 0.00000 0.00022 0.00022 -2.86411 D30 -0.77381 0.00000 0.00000 0.00022 0.00022 -0.77359 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-5.791756D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0756 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4229 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4848 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0772 -DE/DX = 0.0 ! ! R10 R(9,10) 1.211 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3756 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4551 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0967 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0952 -DE/DX = 0.0 ! ! R16 R(16,17) 1.209 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3777 -DE/DX = 0.0 ! ! R18 R(18,19) 1.453 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0949 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.817 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.0355 -DE/DX = 0.0 ! ! A3 A(4,1,5) 129.8021 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9888 -DE/DX = 0.0 ! ! A5 A(1,2,9) 124.6559 -DE/DX = 0.0 ! ! A6 A(6,2,9) 112.3665 -DE/DX = 0.0 ! ! A7 A(4,3,7) 122.2357 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.0344 -DE/DX = 0.0 ! ! A9 A(7,3,16) 114.1921 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.1382 -DE/DX = 0.0 ! ! A11 A(1,4,8) 129.9851 -DE/DX = 0.0 ! ! A12 A(3,4,8) 126.5561 -DE/DX = 0.0 ! ! A13 A(2,9,10) 127.3684 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.1804 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.365 -DE/DX = 0.0 ! ! A16 A(9,11,12) 116.5681 -DE/DX = 0.0 ! ! A17 A(11,12,13) 107.4866 -DE/DX = 0.0 ! ! A18 A(11,12,14) 102.7989 -DE/DX = 0.0 ! ! A19 A(11,12,15) 110.8744 -DE/DX = 0.0 ! ! A20 A(13,12,14) 111.917 -DE/DX = 0.0 ! ! A21 A(13,12,15) 111.2682 -DE/DX = 0.0 ! ! A22 A(14,12,15) 112.0947 -DE/DX = 0.0 ! ! A23 A(3,16,17) 129.8991 -DE/DX = 0.0 ! ! A24 A(3,16,18) 108.0428 -DE/DX = 0.0 ! ! A25 A(17,16,18) 122.0578 -DE/DX = 0.0 ! ! A26 A(16,18,19) 116.9556 -DE/DX = 0.0 ! ! A27 A(18,19,20) 108.29 -DE/DX = 0.0 ! ! A28 A(18,19,21) 102.7693 -DE/DX = 0.0 ! ! A29 A(18,19,22) 110.5169 -DE/DX = 0.0 ! ! A30 A(20,19,21) 111.8827 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.9391 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.0961 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -136.398 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 64.6871 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 37.3838 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -121.5311 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.9577 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -152.7564 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -152.4957 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 33.7901 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -161.7068 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 21.638 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 37.9838 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -138.6715 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 60.1237 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -125.871 -DE/DX = 0.0 ! ! D15 D(16,3,4,1) -142.3283 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) 31.677 -DE/DX = 0.0 ! ! D17 D(4,3,16,17) 22.0601 -DE/DX = 0.0 ! ! D18 D(4,3,16,18) -158.1758 -DE/DX = 0.0 ! ! D19 D(7,3,16,17) -178.681 -DE/DX = 0.0 ! ! D20 D(7,3,16,18) 1.0832 -DE/DX = 0.0 ! ! D21 D(2,9,11,12) -173.4003 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 9.7466 -DE/DX = 0.0 ! ! D23 D(9,11,12,13) 82.2448 -DE/DX = 0.0 ! ! D24 D(9,11,12,14) -159.5331 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) -39.5694 -DE/DX = 0.0 ! ! D26 D(3,16,18,19) -176.3442 -DE/DX = 0.0 ! ! D27 D(17,16,18,19) 3.4423 -DE/DX = 0.0 ! ! D28 D(16,18,19,20) 77.3707 -DE/DX = 0.0 ! ! D29 D(16,18,19,21) -164.1136 -DE/DX = 0.0 ! ! D30 D(16,18,19,22) -44.3361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H10O4|AC4515|09-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.7064876576,2.2078480481,0.2837612049|C,-1. 6563056199,1.4577135376,-0.9254662826|C,0.0734134586,0.9171847206,0.15 99927968|C,-0.7592861739,1.5958396741,1.0930693802|H,-2.2777935405,3.1 040716724,0.4491931366|H,-1.6665024603,1.9746782257,-1.8914452148|H,0. 6232796741,1.4471009868,-0.626265906|H,-0.7019248979,1.5348412188,2.16 70125465|C,-2.0296143306,0.0274678502,-1.0468099892|O,-1.7315355739,-0 .7369346966,-1.9374876364|O,-2.8583773439,-0.3362112932,-0.0108551324| C,-3.1917170293,-1.7490050912,0.090714248|H,-2.3623497693,-2.246969436 1,0.6074730955|H,-4.1035824364,-1.7400643302,0.6958259334|H,-3.3595793 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:28:44 2018.