Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5828. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\ Extension opt to a minimum frozen transition state jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------------ extension optimisation to a minimum frozen transition state jjr115 ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12182 2.44251 -0.47774 C 1.54938 1.75635 0.25771 C -1.98985 0.69741 1.05584 C -1.37849 2.06889 -0.19113 H 2.05502 2.22537 1.13023 H -2.27438 0.93133 2.10641 C -2.40257 -0.72241 0.76605 C 2.48571 0.75822 -0.36838 O -2.79841 -1.53997 1.56152 O 3.05668 0.80517 -1.42844 O -2.3145 -0.99333 -0.57843 O 2.68325 -0.27115 0.52736 C 3.57984 -1.3366 0.11304 H 3.24797 -1.75161 -0.84383 H 4.59699 -0.94129 0.03344 H 3.48163 -2.05886 0.93107 C -2.69105 -2.33344 -0.99821 H -2.40625 -2.3364 -2.05615 H -2.13499 -3.07778 -0.41949 H -3.76909 -2.4618 -0.86224 H 0.36099 3.13997 -1.12177 H -2.36111 2.33967 -0.49687 The following ModRedundant input section has been read: B 2 3 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9505 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,21) 1.065 estimate D2E/DX2 ! ! R4 R(2,3) 3.7795 Frozen ! ! R5 R(2,5) 1.1122 estimate D2E/DX2 ! ! R6 R(2,8) 1.505 estimate D2E/DX2 ! ! R7 R(3,4) 1.9518 estimate D2E/DX2 ! ! R8 R(3,6) 1.1133 estimate D2E/DX2 ! ! R9 R(3,7) 1.5067 estimate D2E/DX2 ! ! R10 R(4,22) 1.0641 estimate D2E/DX2 ! ! R11 R(7,9) 1.2074 estimate D2E/DX2 ! ! R12 R(7,11) 1.3743 estimate D2E/DX2 ! ! R13 R(8,10) 1.205 estimate D2E/DX2 ! ! R14 R(8,12) 1.3788 estimate D2E/DX2 ! ! R15 R(11,17) 1.4539 estimate D2E/DX2 ! ! R16 R(12,13) 1.4528 estimate D2E/DX2 ! ! R17 R(13,14) 1.0945 estimate D2E/DX2 ! ! R18 R(13,15) 1.0942 estimate D2E/DX2 ! ! R19 R(13,16) 1.0957 estimate D2E/DX2 ! ! R20 R(17,18) 1.0956 estimate D2E/DX2 ! ! R21 R(17,19) 1.0946 estimate D2E/DX2 ! ! R22 R(17,20) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,4) 128.5976 estimate D2E/DX2 ! ! A2 A(2,1,21) 94.0121 estimate D2E/DX2 ! ! A3 A(4,1,21) 137.3884 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.4782 estimate D2E/DX2 ! ! A5 A(1,2,8) 127.5541 estimate D2E/DX2 ! ! A6 A(5,2,8) 108.8561 estimate D2E/DX2 ! ! A7 A(4,3,6) 122.3644 estimate D2E/DX2 ! ! A8 A(4,3,7) 128.687 estimate D2E/DX2 ! ! A9 A(6,3,7) 108.028 estimate D2E/DX2 ! ! A10 A(1,4,3) 128.7101 estimate D2E/DX2 ! ! A11 A(1,4,22) 137.0957 estimate D2E/DX2 ! ! A12 A(3,4,22) 94.1936 estimate D2E/DX2 ! ! A13 A(3,7,9) 126.9528 estimate D2E/DX2 ! ! A14 A(3,7,11) 110.8766 estimate D2E/DX2 ! ! A15 A(9,7,11) 122.1432 estimate D2E/DX2 ! ! A16 A(2,8,10) 129.4164 estimate D2E/DX2 ! ! A17 A(2,8,12) 108.3021 estimate D2E/DX2 ! ! A18 A(10,8,12) 122.1906 estimate D2E/DX2 ! ! A19 A(7,11,17) 116.5865 estimate D2E/DX2 ! ! A20 A(8,12,13) 116.7866 estimate D2E/DX2 ! ! A21 A(12,13,14) 109.8933 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.2372 estimate D2E/DX2 ! ! A23 A(12,13,16) 102.4268 estimate D2E/DX2 ! ! A24 A(14,13,15) 110.8091 estimate D2E/DX2 ! ! A25 A(14,13,16) 112.0609 estimate D2E/DX2 ! ! A26 A(15,13,16) 112.074 estimate D2E/DX2 ! ! A27 A(11,17,18) 102.3544 estimate D2E/DX2 ! ! A28 A(11,17,19) 110.033 estimate D2E/DX2 ! ! A29 A(11,17,20) 109.1131 estimate D2E/DX2 ! ! A30 A(18,17,19) 112.125 estimate D2E/DX2 ! ! A31 A(18,17,20) 112.0737 estimate D2E/DX2 ! ! A32 A(19,17,20) 110.7971 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -93.5304 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 99.9034 estimate D2E/DX2 ! ! D3 D(21,1,2,5) 86.9047 estimate D2E/DX2 ! ! D4 D(21,1,2,8) -79.6616 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -0.4207 estimate D2E/DX2 ! ! D6 D(2,1,4,22) 179.9159 estimate D2E/DX2 ! ! D7 D(21,1,4,3) 178.9384 estimate D2E/DX2 ! ! D8 D(21,1,4,22) -0.7251 estimate D2E/DX2 ! ! D9 D(1,2,8,10) 57.793 estimate D2E/DX2 ! ! D10 D(1,2,8,12) -125.6747 estimate D2E/DX2 ! ! D11 D(5,2,8,10) -110.2546 estimate D2E/DX2 ! ! D12 D(5,2,8,12) 66.2776 estimate D2E/DX2 ! ! D13 D(6,3,4,1) 94.1425 estimate D2E/DX2 ! ! D14 D(6,3,4,22) -86.0872 estimate D2E/DX2 ! ! D15 D(7,3,4,1) -98.2 estimate D2E/DX2 ! ! D16 D(7,3,4,22) 81.5703 estimate D2E/DX2 ! ! D17 D(4,3,7,9) -178.6464 estimate D2E/DX2 ! ! D18 D(4,3,7,11) -0.5377 estimate D2E/DX2 ! ! D19 D(6,3,7,9) -9.5918 estimate D2E/DX2 ! ! D20 D(6,3,7,11) 168.517 estimate D2E/DX2 ! ! D21 D(3,7,11,17) -179.7527 estimate D2E/DX2 ! ! D22 D(9,7,11,17) -1.5376 estimate D2E/DX2 ! ! D23 D(2,8,12,13) -179.1838 estimate D2E/DX2 ! ! D24 D(10,8,12,13) -2.3491 estimate D2E/DX2 ! ! D25 D(7,11,17,18) -172.5016 estimate D2E/DX2 ! ! D26 D(7,11,17,19) -53.1445 estimate D2E/DX2 ! ! D27 D(7,11,17,20) 68.6133 estimate D2E/DX2 ! ! D28 D(8,12,13,14) -54.9832 estimate D2E/DX2 ! ! D29 D(8,12,13,15) 66.7806 estimate D2E/DX2 ! ! D30 D(8,12,13,16) -174.2414 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 94 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121818 2.442509 -0.477738 2 6 0 1.549376 1.756352 0.257705 3 6 0 -1.989848 0.697411 1.055836 4 6 0 -1.378487 2.068887 -0.191125 5 1 0 2.055020 2.225375 1.130228 6 1 0 -2.274384 0.931327 2.106406 7 6 0 -2.402567 -0.722407 0.766054 8 6 0 2.485711 0.758224 -0.368377 9 8 0 -2.798406 -1.539968 1.561520 10 8 0 3.056685 0.805167 -1.428439 11 8 0 -2.314496 -0.993327 -0.578428 12 8 0 2.683254 -0.271147 0.527359 13 6 0 3.579839 -1.336601 0.113035 14 1 0 3.247974 -1.751606 -0.843835 15 1 0 4.596986 -0.941290 0.033437 16 1 0 3.481626 -2.058861 0.931071 17 6 0 -2.691053 -2.333443 -0.998205 18 1 0 -2.406254 -2.336402 -2.056149 19 1 0 -2.134988 -3.077782 -0.419492 20 1 0 -3.769086 -2.461799 -0.862241 21 1 0 0.360987 3.139966 -1.121766 22 1 0 -2.361112 2.339668 -0.496870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.950533 0.000000 3 C 2.981065 3.779480 0.000000 4 C 1.341998 2.978507 1.951825 0.000000 5 H 2.715019 1.112185 4.324484 3.682313 0.000000 6 H 3.687141 4.326603 1.113272 2.715754 4.622901 7 C 4.094572 4.692601 1.506715 3.123500 5.356502 8 C 3.106120 1.504979 4.697095 4.084272 2.140991 9 O 5.213714 5.609711 2.432148 4.255792 6.157885 10 O 3.699676 2.453531 5.625897 4.774797 3.093073 11 O 4.077124 4.815532 2.373775 3.225410 5.689658 12 O 4.030208 2.338619 4.801590 4.742332 2.644002 13 C 5.322870 3.702710 6.003955 6.022861 4.005923 14 H 5.392599 4.050233 6.086148 6.035423 4.597438 15 H 5.829108 4.076210 6.864183 6.694615 4.206222 16 H 5.935645 4.329302 6.127774 6.474436 4.519905 17 C 5.448079 6.023700 3.727847 4.664195 6.916520 18 H 5.527026 6.144229 4.365989 4.892973 7.132024 19 H 5.876211 6.115715 4.055827 5.206980 6.934065 20 H 6.123940 6.879906 4.101866 5.166476 7.736907 21 H 1.065044 2.286831 4.029200 2.244788 2.962719 22 H 2.241736 4.025116 2.290358 1.064121 4.707731 6 7 8 9 10 6 H 0.000000 7 C 2.132559 0.000000 8 C 5.367775 5.232060 0.000000 9 O 2.584336 1.207419 6.076847 0.000000 10 O 6.397760 6.078873 1.204967 6.980085 0.000000 11 O 3.303669 1.374331 5.114101 2.261053 5.727711 12 O 5.340177 5.111377 1.378756 5.720838 2.263415 13 C 6.587028 6.049202 2.411879 6.543811 2.690167 14 H 6.811642 5.964863 2.665773 6.510701 2.629722 15 H 7.417520 7.041191 2.739942 7.575306 2.749494 16 H 6.591985 6.036312 3.258278 6.332891 3.735039 17 C 4.524482 2.406506 6.062505 2.682036 6.562961 18 H 5.293609 3.251126 6.029643 3.724999 6.333022 19 H 4.740521 2.650455 6.005697 2.594109 6.561152 20 H 4.749768 2.746671 7.052299 2.768864 7.588464 21 H 4.716393 5.110676 3.279443 6.251685 3.579403 22 H 2.961079 3.312551 5.099918 4.413589 5.707454 11 12 13 14 15 11 O 0.000000 12 O 5.169314 0.000000 13 C 5.944673 1.452832 0.000000 14 H 5.620186 2.095433 1.094515 0.000000 15 H 6.938707 2.086964 1.094164 1.801680 0.000000 16 H 6.083500 1.999075 1.095668 1.816395 1.816243 17 C 1.453932 5.955131 6.446133 5.969455 7.491187 18 H 1.998982 6.069834 6.445019 5.812227 7.440300 19 H 2.098198 5.655898 5.997878 5.560133 7.077373 20 H 2.086335 6.954324 7.498261 7.052931 8.550166 21 H 4.953537 4.443898 5.650256 5.686775 5.994566 22 H 3.334318 5.771570 7.012976 6.951312 7.711098 16 17 18 19 20 16 H 0.000000 17 C 6.472979 0.000000 18 H 6.608150 1.095612 0.000000 19 H 5.865882 1.094604 1.817106 0.000000 20 H 7.480050 1.094128 1.816164 1.801593 0.000000 21 H 6.401588 6.268047 6.206553 6.736725 6.964526 22 H 7.451420 4.711492 4.929403 5.422719 5.016968 21 22 21 H 0.000000 22 H 2.905305 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496397 2.404615 0.424667 2 6 0 -1.886297 1.342298 -0.438025 3 6 0 1.860290 1.141196 -0.893115 4 6 0 0.833642 2.335506 0.259811 5 1 0 -2.405138 1.676070 -1.363419 6 1 0 2.177606 1.431349 -1.920002 7 6 0 2.564766 -0.140836 -0.532144 8 6 0 -2.617080 0.154590 0.127896 9 8 0 3.211949 -0.845612 -1.268558 10 8 0 -3.278130 0.070196 1.131806 11 8 0 2.419269 -0.419680 0.805713 12 8 0 -2.485611 -0.895826 -0.755457 13 6 0 -3.142738 -2.140456 -0.395179 14 1 0 -2.812479 -2.462214 0.597476 15 1 0 -4.226968 -1.994805 -0.415836 16 1 0 -2.803839 -2.822590 -1.182789 17 6 0 3.058183 -1.632234 1.290914 18 1 0 2.685998 -1.697926 2.319276 19 1 0 2.746913 -2.488581 0.684336 20 1 0 4.144183 -1.504317 1.254070 21 1 0 -1.185801 2.971637 1.005637 22 1 0 1.693494 2.830684 0.644269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0979853 0.4141914 0.3518905 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.938053587567 4.544063098274 0.802505044586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.564585235278 2.536576473872 -0.827746956709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.515439535401 2.156547652286 -1.687742774323 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.575355801535 4.413466152878 0.490971238959 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.545052675902 3.167314183583 -2.576489192894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.115078211168 2.704857198127 -3.628278198885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 4.846704461875 -0.266141702446 -1.005607225573 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -4.945564261224 0.292132230846 0.241687966387 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 6.069704051497 -1.597974371213 -2.397228120519 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 31 - 34 -6.194768703817 0.132650323207 2.138803813538 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 4.571755379983 -0.793079951488 1.522577177614 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 -4.697123520743 -1.692865840855 -1.427606131576 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 43 - 46 -5.938914481337 -4.044876543127 -0.746780602726 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 47 - 47 -5.314815085437 -4.652909599129 1.129066380923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 48 - 48 -7.987811275087 -3.769635149184 -0.785816973208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -5.298487980637 -5.333922504130 -2.235147366687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 50 - 53 5.779128687481 -3.084474742833 2.439474519340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 54 - 54 5.075800675662 -3.208614699203 4.382796235828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 5.190913574939 -4.702737045106 1.293207323049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 7.831371610272 -2.842746726289 2.369849468801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -2.240839752781 5.615580166357 1.900378487743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 3.200239517130 5.349217179275 1.217492663227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 386.8800259921 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) = 0.151945278417 A.U. after 27 cycles NFock= 26 Conv=0.77D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.19778 -1.15748 -1.13562 -1.10163 -0.99404 Alpha occ. eigenvalues -- -0.96737 -0.95128 -0.88926 -0.85340 -0.77297 Alpha occ. eigenvalues -- -0.73690 -0.71336 -0.65348 -0.62772 -0.61029 Alpha occ. eigenvalues -- -0.60296 -0.59840 -0.59322 -0.58166 -0.54883 Alpha occ. eigenvalues -- -0.53374 -0.51196 -0.50287 -0.49295 -0.49020 Alpha occ. eigenvalues -- -0.46648 -0.42902 -0.42686 -0.41935 -0.40672 Alpha occ. eigenvalues -- -0.40096 -0.38343 -0.26689 Alpha virt. eigenvalues -- -0.13006 -0.02373 0.00908 0.01463 0.03540 Alpha virt. eigenvalues -- 0.05095 0.05910 0.06628 0.09589 0.11538 Alpha virt. eigenvalues -- 0.13698 0.14999 0.15192 0.16433 0.16803 Alpha virt. eigenvalues -- 0.18287 0.18534 0.18675 0.19255 0.19903 Alpha virt. eigenvalues -- 0.19958 0.20323 0.20546 0.21503 0.21926 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19778 -1.15748 -1.13562 -1.10163 -0.99404 1 1 C 1S 0.00207 -0.00463 -0.00552 0.00473 -0.15645 2 1PX -0.00547 -0.00218 0.00140 0.00331 -0.00118 3 1PY -0.00342 -0.00015 -0.00081 -0.00094 0.01530 4 1PZ 0.00146 0.00042 -0.00116 -0.00017 0.00895 5 2 C 1S 0.07760 -0.00030 0.03808 0.00049 -0.38706 6 1PX -0.05183 -0.00004 -0.00766 0.00038 0.08205 7 1PY -0.06028 -0.00046 -0.04213 0.00013 0.11939 8 1PZ 0.04226 -0.00035 -0.02276 0.00021 -0.01682 9 3 C 1S -0.00031 0.08143 0.00017 0.00268 -0.02011 10 1PX 0.00024 0.05136 -0.00052 -0.00681 0.00749 11 1PY -0.00007 -0.07746 -0.00034 -0.00814 -0.00278 12 1PZ -0.00002 -0.00105 -0.00026 0.04281 -0.00572 13 4 C 1S -0.00175 -0.00661 -0.00185 0.01200 -0.10341 14 1PX 0.00012 0.00249 0.00119 0.00274 0.04934 15 1PY -0.00065 -0.00147 -0.00026 -0.00440 -0.00369 16 1PZ 0.00025 0.00046 -0.00038 -0.00020 -0.00805 17 5 H 1S 0.02510 -0.00011 0.02332 0.00013 -0.17020 18 6 H 1S -0.00011 0.03944 0.00005 -0.01954 -0.00675 19 7 C 1S -0.00002 0.49078 -0.00017 0.05535 -0.00915 20 1PX 0.00006 0.16395 -0.00021 -0.10056 0.00430 21 1PY -0.00006 -0.20280 0.00009 0.02033 -0.00541 22 1PZ -0.00001 -0.11265 0.00001 0.34935 -0.00088 23 8 C 1S 0.48922 -0.00003 0.09891 0.00014 -0.36221 24 1PX -0.17565 0.00003 0.09955 0.00012 -0.14593 25 1PY -0.07705 -0.00016 -0.19726 0.00008 -0.10546 26 1PZ 0.22389 -0.00012 -0.28860 -0.00003 0.20774 27 9 O 1S 0.00006 0.65024 -0.00034 -0.34369 0.00203 28 1PX -0.00001 -0.17688 0.00010 0.05834 0.00128 29 1PY 0.00000 0.18671 -0.00007 -0.08812 -0.00216 30 1PZ 0.00002 0.21960 -0.00010 -0.00382 -0.00054 31 10 O 1S 0.66891 -0.00015 -0.32118 -0.00003 0.18614 32 1PX 0.18183 -0.00005 -0.04947 0.00004 -0.04962 33 1PY 0.00957 -0.00001 -0.06214 0.00002 -0.04650 34 1PZ -0.28727 0.00000 0.03912 -0.00001 0.06553 35 11 O 1S 0.00000 0.26665 -0.00013 0.76097 0.00086 36 1PX 0.00002 0.06985 -0.00002 0.08589 0.00236 37 1PY -0.00002 -0.05609 0.00006 -0.09891 -0.00610 38 1PZ 0.00001 -0.13941 0.00005 -0.10437 0.00558 39 12 O 1S 0.22990 0.00028 0.77330 0.00003 -0.01075 40 1PX -0.06409 -0.00007 -0.08548 0.00003 -0.11012 41 1PY 0.04630 -0.00001 0.00767 0.00004 -0.39143 42 1PZ 0.13391 0.00002 0.15073 0.00002 -0.04404 43 13 C 1S 0.09442 0.00011 0.24649 -0.00001 0.46351 44 1PX 0.01606 0.00004 0.07216 0.00001 0.02726 45 1PY 0.06964 0.00008 0.15815 0.00000 0.02012 46 1PZ 0.01472 -0.00001 -0.02704 0.00001 -0.03399 47 14 H 1S 0.04659 0.00004 0.08910 0.00001 0.19082 48 15 H 1S 0.04337 0.00003 0.08912 -0.00001 0.19333 49 16 H 1S 0.02182 0.00003 0.08388 0.00000 0.21419 50 17 C 1S 0.00002 0.11272 -0.00007 0.26093 0.00880 51 1PX 0.00000 -0.01902 0.00001 -0.07131 -0.00070 52 1PY 0.00000 0.05340 -0.00004 0.14263 0.00113 53 1PZ 0.00000 -0.05957 0.00003 -0.07313 0.00010 54 18 H 1S 0.00001 0.02837 -0.00002 0.09235 0.00399 55 19 H 1S 0.00001 0.05498 -0.00002 0.09475 0.00351 56 20 H 1S 0.00001 0.04996 -0.00003 0.09476 0.00360 57 21 H 1S 0.00403 -0.00142 -0.00388 0.00116 -0.07303 58 22 H 1S -0.00069 -0.00106 -0.00055 0.00640 -0.03454 6 7 8 9 10 O O O O O Eigenvalues -- -0.96737 -0.95128 -0.88926 -0.85340 -0.77297 1 1 C 1S 0.55860 0.23883 -0.00383 -0.11997 -0.28076 2 1PX 0.19577 0.06179 -0.12634 0.01287 0.27751 3 1PY 0.02679 0.01800 -0.03236 -0.02520 -0.03175 4 1PZ 0.00643 0.00721 -0.01626 -0.02199 -0.04004 5 2 C 1S 0.04124 0.03871 0.46720 0.02164 -0.25299 6 1PX 0.06752 0.02313 -0.09887 -0.02389 -0.06561 7 1PY 0.06573 0.02608 -0.05971 -0.02992 -0.16729 8 1PZ 0.02563 0.01317 0.00579 -0.01077 0.01867 9 3 C 1S 0.18313 -0.23515 -0.04871 0.50278 0.04569 10 1PX -0.00945 -0.07667 0.00324 0.09452 -0.05582 11 1PY -0.00237 0.12214 -0.01437 -0.10173 0.11493 12 1PZ 0.04762 -0.03003 -0.00881 -0.03428 0.03007 13 4 C 1S 0.56018 0.17282 -0.14777 0.04266 0.33154 14 1PX -0.17611 -0.10923 -0.00308 0.10932 0.18941 15 1PY 0.03715 0.04194 -0.01876 -0.04323 0.04131 16 1PZ 0.04731 0.03433 -0.01476 -0.04470 0.01892 17 5 H 1S 0.00700 0.01265 0.22799 0.01485 -0.15004 18 6 H 1S 0.06461 -0.08621 -0.02109 0.25029 0.01991 19 7 C 1S 0.13131 -0.31718 -0.00571 0.26549 -0.11644 20 1PX -0.05364 0.12173 0.00486 -0.13032 0.02716 21 1PY 0.07479 -0.15239 -0.01566 0.25928 -0.02536 22 1PZ 0.03529 -0.12464 0.01229 -0.10309 -0.01710 23 8 C 1S -0.06418 -0.01362 0.20734 0.03481 0.21322 24 1PX -0.01081 0.00149 0.10215 0.00956 0.00077 25 1PY 0.01211 0.01332 0.25702 0.02000 -0.11756 26 1PZ 0.04448 0.01181 -0.05534 -0.01243 -0.06343 27 9 O 1S -0.05767 0.17333 0.00528 -0.24257 0.11499 28 1PX -0.01846 0.04337 0.00181 -0.06735 0.04041 29 1PY 0.02740 -0.06144 -0.00418 0.11186 -0.03953 30 1PZ 0.00796 -0.02620 0.00300 -0.00513 -0.04269 31 10 O 1S 0.02759 0.00318 -0.18203 -0.02718 -0.20898 32 1PX -0.00612 -0.00049 0.04971 0.00764 0.07217 33 1PY -0.00074 0.00253 0.07730 0.00619 -0.06567 34 1PZ 0.01681 0.00492 -0.05293 -0.01322 -0.14810 35 11 O 1S 0.01751 -0.10281 0.02163 -0.26498 0.08880 36 1PX -0.03810 0.10094 -0.00429 0.02440 -0.00560 37 1PY 0.10026 -0.27288 0.01107 -0.03162 -0.01976 38 1PZ -0.09941 0.28366 -0.01224 -0.00912 0.09289 39 12 O 1S -0.01972 -0.01205 -0.29246 -0.03801 -0.22735 40 1PX -0.02730 -0.00888 -0.04616 -0.00374 -0.02351 41 1PY -0.10570 -0.03516 -0.08447 0.00890 0.22108 42 1PZ -0.01318 -0.00450 0.01006 0.00791 0.18765 43 13 C 1S 0.14706 0.05551 0.46384 0.04113 0.11466 44 1PX 0.00437 0.00032 -0.06322 -0.01108 -0.10477 45 1PY -0.00317 -0.00375 -0.12910 -0.01768 -0.10300 46 1PZ -0.00878 -0.00266 0.02176 0.00686 0.11874 47 14 H 1S 0.06246 0.02411 0.22946 0.02312 0.11471 48 15 H 1S 0.06315 0.02442 0.23478 0.02354 0.10491 49 16 H 1S 0.07021 0.02703 0.23595 0.02051 0.02483 50 17 C 1S -0.16762 0.51177 -0.04391 0.39092 -0.06003 51 1PX 0.00784 -0.01278 -0.00339 0.06356 -0.03549 52 1PY -0.00953 0.00767 0.00728 -0.12246 0.05832 53 1PZ -0.00737 0.03244 -0.00573 0.05900 0.00112 54 18 H 1S -0.07882 0.24568 -0.02251 0.20338 -0.02344 55 19 H 1S -0.06970 0.21763 -0.02056 0.20106 -0.04811 56 20 H 1S -0.07083 0.22143 -0.02114 0.20397 -0.04424 57 21 H 1S 0.21926 0.10260 0.03184 -0.07483 -0.26877 58 22 H 1S 0.22137 0.05300 -0.07943 0.05403 0.26592 11 12 13 14 15 O O O O O Eigenvalues -- -0.73690 -0.71336 -0.65348 -0.62772 -0.61029 1 1 C 1S -0.21598 0.19154 0.00351 -0.01410 -0.02310 2 1PX 0.07626 -0.16963 -0.00377 0.00349 -0.17162 3 1PY -0.07707 0.05293 -0.00264 -0.06342 -0.00053 4 1PZ -0.09289 0.05930 0.05018 -0.03840 -0.02940 5 2 C 1S 0.26580 -0.10049 -0.12480 0.06682 0.16571 6 1PX -0.08599 0.08931 0.00442 0.11108 0.05803 7 1PY 0.02731 0.03345 -0.17111 -0.08430 0.22690 8 1PZ -0.11642 0.07500 0.30191 0.06155 -0.14278 9 3 C 1S 0.20799 0.29619 -0.00067 0.00981 0.07293 10 1PX -0.03209 0.06635 0.00896 -0.01955 -0.03129 11 1PY 0.11626 -0.01150 -0.00349 0.01179 0.08865 12 1PZ -0.04810 -0.18955 0.00075 0.00690 0.02287 13 4 C 1S 0.18647 -0.20817 -0.00367 0.01166 0.02048 14 1PX 0.20179 -0.11900 0.00784 0.00347 0.19106 15 1PY -0.00493 -0.05661 -0.00145 -0.02803 0.00283 16 1PZ -0.03897 -0.05468 0.02102 -0.01719 -0.03580 17 5 H 1S 0.21828 -0.10559 -0.27173 -0.05251 0.20388 18 6 H 1S 0.14480 0.25722 0.00014 0.00015 0.03771 19 7 C 1S -0.16180 -0.12657 0.00139 -0.00934 -0.06993 20 1PX 0.00208 -0.04457 0.00044 -0.00488 0.00657 21 1PY 0.05612 0.17050 0.00627 -0.00947 0.00772 22 1PZ -0.10819 -0.22914 -0.00507 0.01497 0.11611 23 8 C 1S -0.13727 0.03785 0.18401 -0.04110 -0.04835 24 1PX 0.00743 -0.00009 0.14169 0.40368 -0.02122 25 1PY 0.22388 -0.13195 0.23815 -0.10172 -0.19559 26 1PZ 0.01183 0.01164 0.25797 0.06784 0.16189 27 9 O 1S 0.16200 0.12021 -0.00098 0.01722 0.15200 28 1PX 0.05551 0.02307 -0.00074 0.00951 0.13438 29 1PY -0.02213 0.05461 0.00492 -0.02137 -0.13236 30 1PZ -0.12873 -0.20586 -0.00331 -0.00194 -0.04761 31 10 O 1S 0.18304 -0.07283 -0.31192 0.22378 -0.15309 32 1PX -0.08133 0.04113 0.37440 0.15789 0.14686 33 1PY 0.12673 -0.07977 0.22533 -0.11699 -0.20732 34 1PZ 0.13414 -0.05157 -0.17617 0.40398 -0.10712 35 11 O 1S 0.17820 0.24323 0.00319 -0.00339 0.00064 36 1PX -0.01994 -0.03774 -0.00036 -0.00552 -0.00492 37 1PY -0.05123 -0.08404 0.00034 0.00625 0.11651 38 1PZ 0.24561 0.38654 0.00794 -0.01686 -0.09338 39 12 O 1S 0.18554 -0.07605 0.07159 0.05416 -0.14051 40 1PX 0.02265 -0.00858 0.09817 0.50332 -0.08630 41 1PY -0.21280 0.08777 -0.36505 0.05643 -0.28839 42 1PZ -0.23980 0.12807 -0.06746 0.14141 0.36298 43 13 C 1S -0.05403 0.01134 -0.04800 0.04852 -0.06800 44 1PX 0.09338 -0.03691 0.24425 0.22254 0.18366 45 1PY 0.06436 -0.01606 0.08241 -0.26749 0.26456 46 1PZ -0.14789 0.07976 -0.16334 0.19664 0.21106 47 14 H 1S -0.09943 0.04516 -0.08948 0.23860 0.07354 48 15 H 1S -0.07371 0.02509 -0.17228 -0.14178 -0.13902 49 16 H 1S 0.02943 -0.02976 0.06420 0.08817 -0.21120 50 17 C 1S -0.08040 -0.08515 -0.00029 0.00227 0.02198 51 1PX -0.08781 -0.14180 -0.00212 0.00586 0.09061 52 1PY 0.13199 0.19960 0.00363 -0.01335 -0.08586 53 1PZ 0.03187 0.07594 0.00368 -0.00603 -0.01276 54 18 H 1S -0.00937 0.02116 0.00235 -0.00315 -0.01244 55 19 H 1S -0.09382 -0.13535 -0.00285 0.00917 0.04448 56 20 H 1S -0.08086 -0.11290 -0.00127 0.00414 0.06501 57 21 H 1S -0.18864 0.20191 0.02050 -0.04574 0.05523 58 22 H 1S 0.18388 -0.18802 0.00599 -0.00310 0.11011 16 17 18 19 20 O O O O O Eigenvalues -- -0.60296 -0.59840 -0.59322 -0.58166 -0.54883 1 1 C 1S 0.01951 -0.03355 0.02281 -0.03209 0.00865 2 1PX -0.31196 -0.16203 0.22955 0.03163 0.05539 3 1PY 0.17643 0.13064 -0.14305 0.02904 0.11914 4 1PZ 0.20942 0.11755 -0.15086 0.05624 0.04627 5 2 C 1S -0.08612 0.01457 0.01048 0.01275 -0.10368 6 1PX -0.01920 -0.03544 0.02183 -0.04846 -0.14098 7 1PY -0.05995 0.03310 -0.01190 0.00959 0.09142 8 1PZ 0.12264 -0.02576 -0.01571 -0.05598 -0.20468 9 3 C 1S 0.07482 -0.10526 0.01634 -0.22827 0.01176 10 1PX 0.03531 0.08952 0.04843 0.07463 0.02846 11 1PY 0.07816 0.03363 0.02542 -0.26845 -0.00290 12 1PZ 0.03520 -0.02276 -0.00298 0.26082 -0.05756 13 4 C 1S -0.02875 0.02601 -0.01562 0.02182 -0.02644 14 1PX 0.32711 0.24265 -0.29426 0.03063 -0.05996 15 1PY 0.09015 0.16174 -0.12049 0.07541 0.05029 16 1PZ 0.07015 0.11003 -0.08835 0.13592 0.01313 17 5 H 1S -0.12337 0.04140 0.00483 0.05713 0.13714 18 6 H 1S 0.04188 -0.02132 0.02393 -0.31802 0.04678 19 7 C 1S -0.08854 0.08951 -0.02497 0.13262 -0.01441 20 1PX 0.05928 0.26276 0.24539 -0.07245 -0.00544 21 1PY 0.11303 0.01058 0.19205 0.19602 0.00719 22 1PZ 0.16571 -0.10764 0.10464 -0.12569 0.01191 23 8 C 1S 0.01473 -0.01170 0.00463 -0.00769 0.00876 24 1PX 0.01184 0.01173 -0.00604 -0.00392 -0.29283 25 1PY 0.06643 -0.02550 0.00399 -0.00939 -0.02602 26 1PZ -0.07492 0.01403 0.00603 0.00576 -0.07930 27 9 O 1S 0.24412 -0.32392 0.07413 0.00518 0.02279 28 1PX 0.26917 -0.05619 0.29933 -0.07580 0.02399 29 1PY -0.13225 0.32816 0.10711 0.20609 -0.02629 30 1PZ -0.10784 0.25241 0.01087 -0.14185 -0.02430 31 10 O 1S 0.07262 -0.00089 -0.01103 -0.00360 -0.09433 32 1PX -0.07014 0.01395 0.00647 -0.00045 -0.23063 33 1PY 0.08051 -0.02993 0.00231 -0.01721 0.05020 34 1PZ 0.06037 0.01428 -0.01724 -0.00162 -0.37517 35 11 O 1S 0.03583 -0.07384 0.01927 0.13864 0.00260 36 1PX 0.04637 0.37402 0.33979 -0.20540 0.00005 37 1PY 0.28731 -0.15651 0.30921 0.29872 -0.00056 38 1PZ -0.07553 0.15783 0.05842 0.22625 -0.02339 39 12 O 1S 0.06517 -0.01377 -0.00397 -0.01569 0.02251 40 1PX 0.03786 0.02341 -0.01441 0.01322 0.20358 41 1PY 0.16108 -0.03164 -0.01443 -0.04387 0.04316 42 1PZ -0.15195 0.05784 -0.00479 0.04769 -0.05519 43 13 C 1S 0.03107 -0.00486 -0.00237 -0.00500 0.00110 44 1PX -0.10855 0.04722 -0.00047 0.05904 0.43751 45 1PY -0.12548 0.01323 0.01242 0.01767 -0.34360 46 1PZ -0.07921 0.05194 -0.01520 0.04391 0.00271 47 14 H 1S -0.02740 0.03554 -0.01316 0.03251 0.16668 48 15 H 1S 0.07966 -0.03367 0.00024 -0.04185 -0.33520 49 16 H 1S 0.08566 -0.02373 0.00077 -0.01963 0.25146 50 17 C 1S 0.04189 -0.05894 0.01468 0.04465 0.00130 51 1PX 0.21058 0.06854 0.36792 -0.04303 0.01255 52 1PY -0.09259 0.33046 0.15173 -0.03730 -0.02012 53 1PZ 0.05927 -0.04870 0.10008 0.42436 -0.03784 54 18 H 1S 0.01689 -0.09256 -0.01844 0.30912 -0.02677 55 19 H 1S 0.01081 -0.19963 -0.17646 -0.10484 0.02355 56 20 H 1S 0.15287 0.03712 0.25965 -0.01507 0.00860 57 21 H 1S 0.29054 0.14254 -0.19843 -0.00360 0.04163 58 22 H 1S 0.20836 0.22212 -0.22558 0.08394 -0.03281 21 22 23 24 25 O O O O O Eigenvalues -- -0.53374 -0.51196 -0.50287 -0.49295 -0.49020 1 1 C 1S 0.00058 0.00469 0.03216 -0.02284 0.03855 2 1PX 0.05194 0.02431 -0.14325 0.09987 -0.19204 3 1PY 0.01825 0.00326 -0.11602 0.16617 -0.25288 4 1PZ 0.07016 -0.01582 -0.12512 0.02959 -0.14819 5 2 C 1S -0.04250 -0.00199 0.04566 -0.09847 0.07930 6 1PX -0.10598 -0.01246 0.15774 -0.14750 0.26367 7 1PY -0.18343 0.00379 0.05347 0.11077 0.18260 8 1PZ 0.18147 -0.00257 0.13151 -0.22297 0.13382 9 3 C 1S 0.00504 -0.01961 0.07656 -0.02139 0.04333 10 1PX 0.02207 0.11300 -0.15958 0.04556 -0.09433 11 1PY -0.00866 0.10189 0.26635 0.04462 -0.08358 12 1PZ -0.02937 -0.03672 -0.06907 -0.17713 0.36298 13 4 C 1S -0.01118 -0.00914 0.03197 -0.02847 0.06070 14 1PX -0.04467 -0.03216 0.09171 -0.07861 0.14410 15 1PY 0.00219 0.01994 -0.13203 0.13392 -0.22838 16 1PZ 0.03754 -0.00277 -0.18293 0.02743 -0.12483 17 5 H 1S -0.15346 0.00576 -0.09914 0.17337 -0.08207 18 6 H 1S 0.02373 0.05712 0.11734 0.12493 -0.25590 19 7 C 1S -0.00763 -0.00636 -0.01076 -0.02238 0.04842 20 1PX -0.00372 0.35668 0.07719 0.00791 -0.02498 21 1PY 0.01069 0.16556 -0.27156 -0.07430 0.14372 22 1PZ 0.00279 0.10961 0.11199 0.01449 -0.02942 23 8 C 1S 0.00928 -0.00004 -0.00614 -0.09109 -0.07129 24 1PX -0.05349 0.00578 -0.06765 -0.02505 -0.13053 25 1PY 0.28657 0.00073 0.00591 0.05888 0.01054 26 1PZ -0.17868 0.00397 -0.02586 0.21246 0.08697 27 9 O 1S 0.01353 -0.02348 -0.10748 -0.02530 0.05043 28 1PX 0.01618 0.47637 -0.12720 -0.05606 0.09614 29 1PY -0.01204 0.30524 -0.10259 -0.03091 0.05525 30 1PZ -0.02007 0.19039 0.35714 0.04499 -0.09445 31 10 O 1S 0.11584 -0.00009 -0.00975 -0.12511 -0.09121 32 1PX -0.37597 0.01227 -0.11937 0.34580 -0.02049 33 1PY 0.33090 -0.00062 0.03163 0.16408 0.07982 34 1PZ 0.08602 0.00848 -0.10082 -0.08571 -0.24960 35 11 O 1S 0.00062 0.00065 -0.03004 0.02893 -0.05796 36 1PX 0.00442 -0.03737 -0.05678 -0.04810 0.09296 37 1PY -0.00806 0.02808 0.11364 0.07474 -0.14613 38 1PZ -0.01034 -0.01908 -0.04323 -0.02490 0.04778 39 12 O 1S -0.00716 0.00145 0.01752 0.20168 0.13933 40 1PX -0.08631 0.00201 0.00586 0.22398 0.13574 41 1PY -0.12059 -0.00036 0.03774 0.06540 0.10155 42 1PZ 0.13180 -0.00029 -0.02580 -0.31085 -0.22661 43 13 C 1S 0.01274 0.00009 -0.00094 -0.00230 -0.00740 44 1PX 0.12569 -0.00708 0.03294 -0.24713 -0.09199 45 1PY 0.20343 0.00296 -0.04976 -0.01501 -0.09983 46 1PZ 0.46402 0.00080 0.02896 0.34208 0.20874 47 14 H 1S 0.28459 -0.00156 0.03707 0.18663 0.14491 48 15 H 1S -0.07276 0.00551 -0.02933 0.18288 0.05750 49 16 H 1S -0.30325 -0.00342 0.01523 -0.24152 -0.09275 50 17 C 1S 0.00060 -0.00058 -0.01979 -0.00387 0.00829 51 1PX 0.00709 -0.43077 -0.06232 0.03788 -0.06814 52 1PY -0.00850 -0.27278 0.04954 -0.03670 0.07971 53 1PZ -0.03492 -0.00950 0.47266 0.08577 -0.15726 54 18 H 1S -0.02487 0.11458 0.33875 0.05154 -0.09517 55 19 H 1S 0.01701 0.24264 -0.21250 -0.02241 0.03417 56 20 H 1S 0.00534 -0.33193 -0.06159 0.02133 -0.03669 57 21 H 1S 0.01071 -0.01538 -0.00162 0.01460 -0.03820 58 22 H 1S -0.02396 -0.01553 -0.01435 -0.01543 0.01898 26 27 28 29 30 O O O O O Eigenvalues -- -0.46648 -0.42902 -0.42686 -0.41935 -0.40672 1 1 C 1S 0.01089 -0.00889 0.01275 -0.00832 0.00879 2 1PX -0.07457 0.02417 -0.05356 0.06255 -0.00484 3 1PY -0.08787 -0.03076 0.20171 -0.23285 -0.40451 4 1PZ -0.11943 -0.00808 -0.19129 0.50272 0.15386 5 2 C 1S 0.06859 0.07181 -0.13003 -0.09576 0.07209 6 1PX 0.14768 0.06460 -0.04300 -0.19809 0.25314 7 1PY 0.04502 -0.03899 0.15791 -0.03837 0.21779 8 1PZ 0.10478 0.05058 -0.14840 -0.14205 0.01235 9 3 C 1S -0.09167 -0.05541 0.05313 0.13895 -0.12673 10 1PX -0.02715 0.09264 -0.10577 -0.14552 0.18410 11 1PY 0.14988 -0.03812 0.03820 0.04844 -0.02602 12 1PZ -0.14073 -0.11486 0.15353 0.16242 -0.24999 13 4 C 1S 0.02125 -0.02049 0.02597 0.01861 -0.03164 14 1PX 0.05065 -0.02210 0.02110 0.02446 0.01114 15 1PY 0.02456 0.11022 0.01986 -0.49920 -0.03111 16 1PZ -0.04725 0.10751 -0.30139 0.23318 0.44210 17 5 H 1S -0.07148 -0.03081 0.08505 0.11497 0.00971 18 6 H 1S 0.07794 0.05987 -0.09385 -0.05066 0.14621 19 7 C 1S -0.10112 0.00572 0.00541 -0.02657 -0.01280 20 1PX 0.10562 -0.01422 0.00505 0.03839 -0.00041 21 1PY -0.09200 0.00681 0.01023 -0.03741 -0.01767 22 1PZ -0.19481 0.02138 -0.02291 -0.02974 0.02931 23 8 C 1S -0.00881 -0.00031 -0.01818 -0.00828 -0.06717 24 1PX -0.02935 0.02287 -0.00171 0.00491 -0.06052 25 1PY -0.00691 0.00017 -0.05086 -0.00840 -0.08765 26 1PZ -0.00092 0.02070 0.00976 0.01041 0.03912 27 9 O 1S -0.16193 0.01681 -0.00984 -0.03703 0.01031 28 1PX -0.22799 0.00776 -0.00829 0.01136 -0.02740 29 1PY 0.30019 -0.01380 0.03450 -0.08730 0.03389 30 1PZ 0.07039 -0.07730 0.03703 0.29982 -0.17630 31 10 O 1S -0.00840 -0.00539 0.00235 -0.00250 -0.02087 32 1PX -0.07148 -0.37681 0.04301 0.00263 0.08380 33 1PY -0.01775 -0.08311 0.64241 0.02900 0.40503 34 1PZ -0.07460 -0.29451 0.11873 0.00003 0.04185 35 11 O 1S 0.24604 -0.01541 0.00985 0.03053 -0.01040 36 1PX -0.25917 0.02703 -0.01613 -0.07578 0.04640 37 1PY 0.33416 -0.02767 0.01508 0.07578 -0.03188 38 1PZ 0.22963 -0.07203 0.05939 0.19914 -0.15027 39 12 O 1S 0.01375 0.01360 -0.01872 -0.00409 0.01426 40 1PX 0.01532 0.61927 0.12413 0.13982 -0.11584 41 1PY 0.01554 -0.25040 0.04915 -0.05904 0.14912 42 1PZ -0.02556 0.21491 0.43539 0.08153 0.15875 43 13 C 1S -0.00308 -0.00712 0.01419 0.00090 0.00086 44 1PX -0.00224 -0.24756 -0.07638 -0.05484 0.01546 45 1PY -0.02232 0.10044 -0.02343 0.02812 -0.09041 46 1PZ 0.01102 -0.10277 -0.13148 -0.03030 -0.02755 47 14 H 1S 0.01120 -0.18434 -0.13348 -0.04879 -0.00643 48 15 H 1S -0.00087 0.24372 0.06693 0.05548 -0.03449 49 16 H 1S 0.00290 -0.05799 0.07351 -0.01082 0.06631 50 17 C 1S -0.00810 0.00217 0.00037 -0.01041 0.00234 51 1PX 0.22955 -0.01211 0.00670 0.02528 -0.00943 52 1PY -0.30334 0.01410 -0.00646 -0.02765 -0.00049 53 1PZ -0.21740 0.03341 -0.03461 -0.06474 0.05845 54 18 H 1S -0.21208 0.02938 -0.02822 -0.06012 0.04952 55 19 H 1S 0.22728 -0.02282 0.01990 0.04672 -0.03030 56 20 H 1S 0.15550 -0.01007 0.00718 0.02082 -0.01316 57 21 H 1S -0.04503 -0.04596 0.05118 0.10256 -0.12237 58 22 H 1S 0.04684 0.04832 -0.05391 -0.10180 0.12151 31 32 33 34 35 O O O V V Eigenvalues -- -0.40096 -0.38343 -0.26689 -0.13006 -0.02373 1 1 C 1S 0.00180 0.00401 0.04088 0.01381 -0.21279 2 1PX 0.00264 0.01177 -0.02309 0.02846 0.29983 3 1PY 0.00450 0.00321 -0.09365 0.06783 0.35378 4 1PZ -0.01115 -0.14004 -0.07404 0.05927 0.31974 5 2 C 1S 0.00226 0.07112 -0.05889 0.01504 0.31489 6 1PX 0.00488 0.15046 -0.40018 0.45161 0.13612 7 1PY -0.00051 0.05133 0.29837 -0.43896 0.18348 8 1PZ 0.00149 0.05219 0.27201 -0.40964 0.28966 9 3 C 1S 0.00374 0.02588 -0.06890 -0.01096 0.16448 10 1PX 0.03097 0.22306 0.60740 0.41086 -0.07795 11 1PY -0.00464 -0.27754 0.33316 0.29718 0.17377 12 1PZ 0.01594 -0.00739 0.21214 0.21452 0.19816 13 4 C 1S -0.00341 -0.05199 0.02682 -0.01907 -0.03853 14 1PX -0.00570 -0.04761 -0.00539 0.01537 -0.10268 15 1PY 0.01024 0.25118 -0.08532 -0.05442 0.14305 16 1PZ -0.00227 0.12368 -0.06830 -0.05592 0.07794 17 5 H 1S -0.00185 -0.04026 0.01259 0.01340 -0.04293 18 6 H 1S -0.00584 -0.01245 0.02124 -0.00686 -0.04424 19 7 C 1S 0.00558 0.06739 0.02018 0.00440 -0.03647 20 1PX 0.01134 -0.05660 0.09319 0.10883 0.03912 21 1PY 0.01788 0.09736 0.08381 0.07017 -0.00392 22 1PZ 0.00349 -0.01454 0.02573 0.03336 0.03310 23 8 C 1S 0.00014 -0.01419 0.01385 0.00251 -0.15643 24 1PX 0.00047 -0.00949 -0.04140 0.08357 0.16419 25 1PY -0.00006 -0.01815 0.04710 -0.06403 -0.07791 26 1PZ -0.00005 0.01097 -0.01866 0.00677 0.24388 27 9 O 1S 0.00253 0.02309 0.00207 0.00114 0.00811 28 1PX -0.36957 0.17312 -0.17145 -0.14433 -0.05839 29 1PY -0.27671 -0.47783 -0.12321 -0.07166 0.03427 30 1PZ -0.07609 0.53520 -0.04659 -0.04227 -0.00302 31 10 O 1S 0.00015 -0.00434 -0.00608 0.01674 -0.01709 32 1PX -0.00066 -0.00720 0.01988 -0.02483 -0.13895 33 1PY -0.00076 0.05868 -0.09879 0.10931 0.03436 34 1PZ -0.00065 -0.01661 0.07848 -0.09329 -0.13279 35 11 O 1S -0.00321 -0.00741 -0.00819 -0.00656 -0.00403 36 1PX 0.63619 -0.15266 -0.11681 -0.09345 -0.01542 37 1PY 0.39653 0.02922 -0.07167 -0.05631 -0.01103 38 1PZ 0.16717 0.32730 -0.00693 -0.00914 -0.00280 39 12 O 1S -0.00004 0.00617 0.02205 -0.04397 0.08440 40 1PX -0.00152 -0.03574 0.03952 -0.03673 -0.15938 41 1PY 0.00042 0.03348 0.01300 -0.02779 0.06831 42 1PZ -0.00143 0.00970 0.05469 -0.09308 0.08369 43 13 C 1S 0.00000 -0.00128 -0.00931 0.02030 -0.05051 44 1PX 0.00055 0.00574 -0.01859 0.03143 -0.06252 45 1PY -0.00004 -0.02066 -0.03127 0.06448 -0.14594 46 1PZ 0.00033 0.00106 -0.00566 0.00096 0.02334 47 14 H 1S 0.00052 0.00574 -0.01046 0.01296 0.00671 48 15 H 1S -0.00053 -0.01079 0.01019 -0.01120 -0.02196 49 16 H 1S -0.00002 0.01111 0.01264 -0.02052 0.03053 50 17 C 1S 0.00014 -0.00927 0.00362 0.00284 0.00102 51 1PX -0.24353 0.01737 0.01384 0.00654 0.00041 52 1PY -0.14378 0.04829 0.02450 0.01492 0.00086 53 1PZ -0.06002 -0.08650 -0.00476 -0.00351 -0.00067 54 18 H 1S 0.03244 -0.07843 -0.00927 -0.00632 -0.00172 55 19 H 1S 0.21008 0.02325 -0.02142 -0.01545 -0.00332 56 20 H 1S -0.24540 0.03468 0.02655 0.01910 0.00264 57 21 H 1S -0.00411 -0.08937 -0.02839 0.05956 -0.02218 58 22 H 1S -0.00093 0.08131 -0.02791 -0.04698 -0.13544 36 37 38 39 40 V V V V V Eigenvalues -- 0.00908 0.01463 0.03540 0.05095 0.05910 1 1 C 1S 0.00906 0.02608 0.08846 -0.21190 -0.02137 2 1PX -0.01459 -0.07329 -0.01693 0.16475 -0.01449 3 1PY 0.45771 -0.02606 -0.15437 0.23162 -0.00375 4 1PZ -0.46881 -0.12605 0.05314 0.21041 0.00390 5 2 C 1S -0.00175 -0.14888 -0.15046 0.09475 -0.00638 6 1PX 0.05006 -0.17707 0.03039 0.22442 -0.01132 7 1PY 0.07331 0.05112 0.25742 0.31671 0.02323 8 1PZ -0.00739 -0.02325 -0.03772 0.08108 0.00910 9 3 C 1S 0.08336 -0.11899 0.25425 -0.21862 0.01548 10 1PX -0.02571 0.06229 -0.15576 0.11736 -0.23300 11 1PY 0.03444 -0.10813 0.18124 -0.11290 -0.20963 12 1PZ 0.07947 -0.13048 0.24870 -0.19992 -0.12537 13 4 C 1S -0.05280 0.07214 -0.19443 0.20726 0.02966 14 1PX 0.01389 0.05695 -0.11369 0.07885 0.00355 15 1PY -0.39940 -0.18174 0.38243 -0.25209 -0.01634 16 1PZ 0.59339 -0.04293 0.15986 -0.22660 -0.02236 17 5 H 1S -0.05449 0.13035 0.03573 -0.07558 0.00006 18 6 H 1S 0.02124 0.03498 -0.06720 0.05259 -0.03747 19 7 C 1S -0.06509 0.02877 -0.07607 0.09414 -0.04294 20 1PX 0.03464 -0.03345 0.02853 -0.04444 0.65491 21 1PY -0.03636 -0.00373 -0.02292 0.01835 0.41556 22 1PZ 0.01801 -0.02844 0.04957 -0.03402 0.10330 23 8 C 1S 0.06989 0.08314 0.27571 0.17556 0.01152 24 1PX -0.02016 0.61361 0.13327 -0.06224 0.00663 25 1PY 0.03561 -0.22353 -0.13666 -0.10482 -0.00237 26 1PZ -0.06436 0.32965 -0.14157 -0.20962 0.00095 27 9 O 1S 0.00139 -0.00746 0.01721 -0.01371 -0.00915 28 1PX -0.03312 0.04446 -0.06466 0.06446 -0.34876 29 1PY 0.03167 -0.02160 0.06575 -0.05217 -0.24446 30 1PZ 0.00333 0.00018 0.01358 -0.01893 -0.07200 31 10 O 1S 0.00496 0.00108 0.01807 0.01804 -0.00106 32 1PX 0.01836 -0.36925 -0.06011 0.05264 -0.00630 33 1PY -0.01404 0.13139 0.07950 0.05634 0.00016 34 1PZ 0.03422 -0.18517 0.06038 0.07665 0.00429 35 11 O 1S 0.00463 0.00308 -0.00272 -0.01027 0.03896 36 1PX 0.00427 0.01241 -0.00301 -0.00671 -0.16829 37 1PY -0.01127 0.00878 -0.01099 0.02742 -0.17448 38 1PZ -0.01889 0.00220 -0.00631 0.02114 -0.08933 39 12 O 1S -0.02169 -0.02944 -0.16576 -0.14467 -0.00340 40 1PX 0.03824 -0.17398 0.14857 0.18410 0.00337 41 1PY -0.00633 0.07355 0.05318 0.07053 0.00308 42 1PZ -0.02848 -0.17439 -0.27666 -0.20243 -0.00711 43 13 C 1S 0.01608 0.02021 0.12075 0.11369 0.00291 44 1PX 0.02041 0.02464 0.15277 0.14468 0.00377 45 1PY 0.04454 0.05693 0.32807 0.30416 0.00817 46 1PZ -0.00792 -0.01136 -0.06350 -0.05936 -0.00172 47 14 H 1S 0.00025 0.04146 0.02401 0.01090 0.00086 48 15 H 1S 0.00519 -0.03924 0.00759 0.01691 0.00015 49 16 H 1S -0.00653 -0.00376 -0.03499 -0.02309 -0.00038 50 17 C 1S -0.00441 -0.00081 -0.00096 0.01010 -0.02803 51 1PX 0.00616 0.00002 0.00310 -0.01404 0.02608 52 1PY -0.01266 -0.00025 -0.00674 0.02934 -0.07284 53 1PZ 0.00671 0.00042 0.00276 -0.01410 0.03198 54 18 H 1S 0.00288 0.00135 -0.00110 -0.00180 0.00189 55 19 H 1S -0.00348 0.00275 -0.00341 0.00571 -0.04304 56 20 H 1S -0.00060 -0.00215 0.00023 0.00014 0.04244 57 21 H 1S -0.03647 0.03724 -0.12627 0.10385 0.01358 58 22 H 1S 0.00033 0.03031 0.02330 -0.10162 0.01282 41 42 43 44 45 V V V V V Eigenvalues -- 0.06628 0.09589 0.11538 0.13698 0.14999 1 1 C 1S 0.01307 -0.02231 0.01010 0.01779 0.00487 2 1PX -0.02077 0.04205 0.00606 -0.03101 0.01723 3 1PY -0.00364 0.00969 -0.01288 0.01281 0.02168 4 1PZ -0.02946 0.07478 0.00995 -0.01388 -0.01619 5 2 C 1S -0.01330 -0.22862 -0.11727 -0.00348 -0.05832 6 1PX -0.01387 0.28083 0.08319 -0.00848 0.09566 7 1PY -0.00889 0.34524 0.11906 -0.00809 -0.21268 8 1PZ -0.00739 -0.22917 -0.12924 -0.00130 0.20293 9 3 C 1S -0.13950 -0.01352 -0.00041 -0.15103 0.00226 10 1PX -0.19038 0.01120 -0.00103 -0.20786 0.00789 11 1PY 0.20384 0.00023 0.00074 0.38911 -0.01071 12 1PZ -0.09761 -0.00944 -0.00085 -0.10108 0.00475 13 4 C 1S -0.02582 0.00578 -0.01139 -0.02050 -0.01121 14 1PX -0.01559 0.02051 0.00917 -0.01736 0.01478 15 1PY 0.01584 0.00379 0.00498 0.02761 -0.01250 16 1PZ 0.05759 -0.03931 -0.00857 0.08510 0.00285 17 5 H 1S 0.00426 0.00958 -0.02514 0.00085 0.32276 18 6 H 1S 0.07969 -0.00127 -0.00132 -0.04993 0.00632 19 7 C 1S 0.29822 0.00831 0.00114 0.55383 0.00609 20 1PX 0.01846 -0.00648 -0.00080 -0.03724 0.00623 21 1PY 0.05513 0.00242 0.00066 0.09039 -0.01846 22 1PZ 0.34599 -0.01060 -0.00109 -0.07363 0.02121 23 8 C 1S 0.00036 0.46248 -0.24337 -0.00548 0.15246 24 1PX 0.00755 0.07794 0.16932 0.00353 -0.37693 25 1PY 0.01004 0.38129 0.58306 -0.00267 -0.01950 26 1PZ 0.01067 0.07411 0.10036 -0.00355 0.51593 27 9 O 1S 0.03275 -0.00199 -0.00012 -0.07452 -0.00146 28 1PX -0.04838 0.00744 0.00081 0.17788 0.00037 29 1PY 0.01611 -0.00565 -0.00044 -0.20853 0.00323 30 1PZ -0.14826 0.00006 0.00012 -0.16005 -0.01004 31 10 O 1S -0.00144 -0.06617 0.05613 0.00233 -0.23000 32 1PX -0.00631 -0.17862 0.04804 0.00274 -0.23129 33 1PY -0.00477 -0.15865 -0.18301 0.00136 -0.03855 34 1PZ -0.00084 0.19998 -0.19456 -0.00484 0.37178 35 11 O 1S -0.24893 0.00347 0.00038 0.05503 -0.00334 36 1PX -0.28015 0.00443 0.00062 0.10062 0.00062 37 1PY 0.30480 -0.00382 -0.00049 -0.26172 -0.00807 38 1PZ 0.20759 -0.00002 0.00011 0.26273 0.01781 39 12 O 1S 0.00717 0.11105 0.05163 -0.00026 0.01945 40 1PX -0.00961 -0.12153 0.03941 -0.00128 0.10059 41 1PY -0.00563 -0.22703 0.45446 -0.00159 0.21139 42 1PZ 0.00847 0.07527 0.21047 0.00033 -0.01525 43 13 C 1S -0.00600 -0.12190 0.12328 -0.00009 0.01065 44 1PX -0.00753 -0.13792 0.13215 -0.00076 0.06458 45 1PY -0.01563 -0.30345 0.34561 -0.00162 0.19611 46 1PZ 0.00302 0.05014 -0.01398 0.00012 0.01500 47 14 H 1S -0.00019 0.00690 -0.03209 -0.00015 0.00003 48 15 H 1S -0.00083 0.00516 -0.01343 -0.00046 0.02049 49 16 H 1S 0.00060 -0.02894 0.15408 -0.00076 0.12895 50 17 C 1S 0.18967 -0.00277 -0.00032 -0.13125 -0.00349 51 1PX -0.23441 0.00327 0.00039 0.14259 0.00382 52 1PY 0.46536 -0.00621 -0.00079 -0.30187 -0.00934 53 1PZ -0.23384 0.00326 0.00041 0.19751 0.00840 54 18 H 1S -0.04139 0.00011 -0.00003 -0.10105 -0.00763 55 19 H 1S 0.02418 0.00028 0.00005 0.02557 0.00154 56 20 H 1S 0.02450 -0.00038 -0.00008 0.00522 0.00028 57 21 H 1S -0.01399 -0.00054 -0.00403 -0.04008 0.00288 58 22 H 1S 0.00819 -0.01671 0.00554 -0.01918 0.00262 46 47 48 49 50 V V V V V Eigenvalues -- 0.15192 0.16433 0.16803 0.18287 0.18534 1 1 C 1S -0.01268 0.42357 -0.29769 0.00014 0.01732 2 1PX 0.02413 0.27530 -0.17831 0.00625 -0.05563 3 1PY -0.01425 0.15693 -0.04339 -0.00418 0.02758 4 1PZ 0.00635 0.11185 -0.06126 -0.00356 0.03096 5 2 C 1S 0.00561 -0.16181 -0.30128 0.01090 -0.01516 6 1PX -0.00176 0.13880 0.22252 -0.01179 0.00584 7 1PY 0.01528 -0.03179 -0.07801 0.00236 0.01208 8 1PZ -0.00877 0.25106 0.33664 -0.01469 0.01176 9 3 C 1S 0.11939 -0.02135 0.00801 0.00057 -0.00337 10 1PX 0.13925 0.00490 -0.00314 -0.00014 0.00328 11 1PY -0.32791 -0.03540 0.01133 0.00129 -0.00787 12 1PZ 0.12831 -0.04378 0.02890 -0.00042 0.00257 13 4 C 1S 0.00656 -0.34155 0.25833 -0.00702 0.04146 14 1PX 0.00792 0.32377 -0.18803 -0.00050 -0.00186 15 1PY -0.01341 -0.13121 0.08498 -0.00157 0.00586 16 1PZ -0.05659 -0.14214 0.10908 -0.00168 0.00487 17 5 H 1S -0.01717 0.36515 0.55745 -0.02107 0.01676 18 6 H 1S 0.14156 -0.01740 0.02191 -0.00140 0.00772 19 7 C 1S 0.04385 0.01384 -0.01187 0.00039 -0.00153 20 1PX 0.14804 0.02412 -0.01452 -0.00009 0.00240 21 1PY -0.42176 -0.01526 0.00885 0.00026 -0.00354 22 1PZ 0.53136 -0.01670 0.01488 -0.00032 0.00006 23 8 C 1S -0.00417 -0.05383 -0.06610 -0.00296 0.03317 24 1PX 0.01514 0.06527 0.09197 0.01762 0.03735 25 1PY 0.00175 0.02339 0.06597 -0.00190 -0.06194 26 1PZ -0.02111 -0.16841 -0.22913 0.03167 -0.09135 27 9 O 1S -0.01035 -0.01297 0.00911 -0.00004 -0.00094 28 1PX -0.03350 0.01255 -0.00931 0.00006 0.00056 29 1PY 0.12125 -0.01828 0.01345 -0.00018 -0.00039 30 1PZ -0.19511 -0.01705 0.01152 -0.00005 -0.00121 31 10 O 1S 0.00907 0.06345 0.08601 -0.00450 0.02353 32 1PX 0.00889 0.07717 0.10181 -0.01041 0.02240 33 1PY 0.00112 0.00109 -0.01120 -0.00323 0.02697 34 1PZ -0.01417 -0.09291 -0.12497 0.00107 -0.01688 35 11 O 1S -0.08657 0.00023 -0.00074 0.00005 -0.00024 36 1PX 0.00348 -0.00625 0.00407 -0.00001 -0.00066 37 1PY -0.15548 0.00690 -0.00474 -0.00005 0.00116 38 1PZ 0.38001 -0.00300 0.00295 -0.00005 -0.00021 39 12 O 1S -0.00078 -0.00815 -0.00692 -0.00083 -0.00354 40 1PX -0.00373 -0.01608 -0.02440 -0.06283 -0.01107 41 1PY -0.00841 -0.05019 -0.06395 0.03877 -0.11231 42 1PZ 0.00045 0.01043 0.02306 -0.02531 -0.07855 43 13 C 1S -0.00035 0.00661 0.01176 -0.03225 -0.01191 44 1PX -0.00236 -0.00119 0.00369 0.57782 -0.17817 45 1PY -0.00784 -0.05119 -0.07303 -0.20316 0.12731 46 1PZ -0.00086 -0.01025 -0.01481 0.21267 0.60403 47 14 H 1S 0.00011 -0.00664 -0.01280 -0.41126 -0.44173 48 15 H 1S -0.00061 0.00445 0.01017 0.61977 -0.16564 49 16 H 1S -0.00546 -0.04861 -0.07064 -0.12888 0.56094 50 17 C 1S -0.06184 -0.00002 0.00033 0.00004 0.00013 51 1PX 0.06994 -0.00337 0.00218 -0.00004 -0.00030 52 1PY -0.18006 0.00616 -0.00429 -0.00008 0.00084 53 1PZ 0.17257 -0.00515 0.00395 -0.00002 -0.00088 54 18 H 1S -0.16866 0.00459 -0.00392 -0.00002 0.00075 55 19 H 1S 0.03183 0.00008 -0.00008 -0.00010 -0.00009 56 20 H 1S 0.00471 0.00214 -0.00159 0.00004 0.00001 57 21 H 1S 0.03203 -0.33091 0.18428 0.00719 -0.07053 58 22 H 1S 0.02002 0.16498 -0.16174 0.00735 -0.03602 51 52 53 54 55 V V V V V Eigenvalues -- 0.18675 0.19255 0.19903 0.19958 0.20323 1 1 C 1S -0.17363 0.02557 -0.00251 -0.14408 -0.00375 2 1PX 0.49184 -0.01568 -0.01108 -0.23141 -0.00431 3 1PY -0.23165 0.02897 0.00603 0.13246 0.00079 4 1PZ -0.25736 0.02423 0.00634 0.13721 0.00107 5 2 C 1S -0.00377 0.00308 0.01196 -0.00124 -0.00031 6 1PX 0.02410 0.00131 -0.00398 0.03648 0.00023 7 1PY 0.02969 -0.00080 -0.00604 0.01010 0.00030 8 1PZ 0.04463 -0.00151 -0.00984 0.02030 0.00048 9 3 C 1S 0.02712 -0.15528 0.00033 0.01504 0.01314 10 1PX -0.02948 -0.04979 0.00087 0.01083 0.01040 11 1PY 0.06397 0.09430 0.00081 0.02228 -0.00073 12 1PZ -0.02349 -0.08698 0.00008 0.00635 0.00368 13 4 C 1S -0.33805 -0.00147 -0.00452 -0.14815 -0.00061 14 1PX 0.02484 0.00464 -0.02074 -0.58045 -0.00974 15 1PY -0.04160 -0.03802 -0.00871 -0.23302 -0.00134 16 1PZ -0.03564 -0.02353 -0.00635 -0.16802 -0.00067 17 5 H 1S 0.02705 -0.00204 -0.01256 0.02141 0.00047 18 6 H 1S -0.06346 0.05403 -0.00079 -0.02140 -0.01111 19 7 C 1S 0.00944 -0.17700 0.00018 0.00922 0.00569 20 1PX -0.02448 -0.37216 -0.00009 0.00514 -0.00115 21 1PY 0.03467 0.44322 -0.00044 -0.01637 -0.04362 22 1PZ 0.00595 0.35090 -0.00032 -0.01417 -0.04531 23 8 C 1S 0.00188 0.00027 0.01025 0.00307 0.00003 24 1PX 0.01101 -0.00101 -0.03801 0.00010 0.00006 25 1PY -0.00891 -0.00059 0.01768 0.00496 0.00017 26 1PZ -0.03440 0.00150 0.07852 -0.01087 -0.00028 27 9 O 1S 0.01132 0.24311 -0.00015 -0.00788 -0.01683 28 1PX -0.00819 -0.24076 0.00023 0.01034 0.02403 29 1PY 0.00740 0.24775 -0.00011 -0.00677 -0.01750 30 1PZ 0.01420 0.30222 -0.00018 -0.00970 -0.01192 31 10 O 1S 0.01001 -0.00058 -0.02367 0.00239 0.00007 32 1PX 0.01070 -0.00050 -0.02892 0.00341 0.00010 33 1PY 0.00371 0.00032 -0.02338 -0.00044 -0.00007 34 1PZ -0.01163 0.00079 0.03163 -0.00170 -0.00005 35 11 O 1S 0.00142 -0.01804 0.00002 0.00123 0.00175 36 1PX 0.00655 0.08739 0.00005 -0.00103 0.05976 37 1PY -0.01155 -0.15147 0.00011 0.00180 0.05698 38 1PZ 0.00295 0.05230 0.00004 0.00052 -0.00685 39 12 O 1S -0.00275 -0.00003 0.01826 -0.00068 0.00000 40 1PX -0.00032 0.00005 0.03417 -0.00080 -0.00001 41 1PY -0.01887 0.00033 0.08331 -0.00458 -0.00011 42 1PZ -0.01087 -0.00017 -0.01420 0.00094 0.00009 43 13 C 1S 0.00412 -0.00076 0.61939 -0.02216 -0.00077 44 1PX -0.02844 0.00059 -0.04669 -0.00005 -0.00002 45 1PY 0.01220 0.00036 -0.18043 0.00627 0.00021 46 1PZ 0.06533 -0.00059 0.03988 -0.00067 -0.00012 47 14 H 1S -0.04836 0.00093 -0.45375 0.01612 0.00066 48 15 H 1S -0.02971 0.00092 -0.39699 0.01271 0.00042 49 16 H 1S 0.05800 0.00008 -0.44169 0.01662 0.00054 50 17 C 1S 0.00060 0.07609 0.00018 -0.00600 -0.00612 51 1PX 0.00194 -0.01733 -0.00028 0.01241 -0.57617 52 1PY -0.00877 -0.10270 -0.00045 0.00168 -0.29282 53 1PZ 0.01033 0.23218 -0.00051 -0.01575 -0.06378 54 18 H 1S -0.01052 -0.28854 0.00025 0.02278 -0.14353 55 19 H 1S 0.00010 0.00889 -0.00080 -0.00017 -0.42759 56 20 H 1S -0.00018 -0.00275 0.00018 -0.00942 0.60164 57 21 H 1S 0.61649 -0.04924 -0.00912 -0.13481 -0.00049 58 22 H 1S 0.28054 0.02248 0.02298 0.65018 0.00730 56 57 58 V V V Eigenvalues -- 0.20546 0.21503 0.21926 1 1 C 1S 0.00772 0.00184 -0.00258 2 1PX 0.01113 0.03584 0.00185 3 1PY -0.00095 -0.01596 -0.00304 4 1PZ -0.00037 -0.00491 -0.00126 5 2 C 1S 0.00105 0.00256 -0.00002 6 1PX -0.00025 0.00074 0.00007 7 1PY 0.00001 0.00144 0.00014 8 1PZ -0.00068 -0.00095 -0.00001 9 3 C 1S -0.09435 -0.35372 -0.01054 10 1PX -0.03894 -0.18273 -0.01240 11 1PY 0.00737 -0.09966 -0.01884 12 1PZ 0.04467 0.49081 0.06108 13 4 C 1S -0.00698 -0.06183 -0.00684 14 1PX 0.01455 -0.01188 -0.00659 15 1PY -0.00102 0.02512 0.00675 16 1PZ -0.00472 -0.01061 0.00176 17 5 H 1S -0.00116 -0.00260 -0.00006 18 6 H 1S 0.12889 0.71898 0.05769 19 7 C 1S 0.01661 0.01040 0.02374 20 1PX -0.10666 0.02080 0.07634 21 1PY 0.09128 0.06364 -0.06678 22 1PZ 0.18259 -0.15617 -0.13047 23 8 C 1S 0.00000 0.00017 0.00001 24 1PX -0.00015 -0.00024 0.00006 25 1PY -0.00038 -0.00067 -0.00003 26 1PZ 0.00032 0.00019 -0.00008 27 9 O 1S 0.06721 -0.02510 -0.04944 28 1PX -0.06319 0.02737 0.05278 29 1PY 0.07418 -0.05913 -0.06995 30 1PZ 0.04599 0.01166 -0.03426 31 10 O 1S -0.00011 -0.00011 0.00003 32 1PX -0.00011 -0.00014 0.00001 33 1PY 0.00016 0.00030 0.00003 34 1PZ 0.00010 0.00006 -0.00005 35 11 O 1S -0.00878 0.02692 0.02436 36 1PX 0.02840 0.01739 -0.04440 37 1PY -0.08215 -0.01044 0.09350 38 1PZ 0.15793 -0.06893 -0.05958 39 12 O 1S -0.00005 -0.00011 -0.00002 40 1PX 0.00000 -0.00006 -0.00002 41 1PY 0.00003 -0.00002 -0.00004 42 1PZ -0.00015 -0.00038 -0.00001 43 13 C 1S -0.00003 0.00027 -0.00027 44 1PX 0.00009 0.00012 -0.00001 45 1PY 0.00008 0.00000 0.00010 46 1PZ -0.00001 0.00010 -0.00010 47 14 H 1S 0.00004 -0.00026 0.00032 48 15 H 1S 0.00007 -0.00009 0.00013 49 16 H 1S 0.00002 -0.00021 0.00016 50 17 C 1S -0.02322 -0.06288 0.61649 51 1PX 0.19511 -0.03413 0.06855 52 1PY -0.29078 0.04511 -0.14030 53 1PZ -0.51666 0.06448 0.05172 54 18 H 1S 0.52080 -0.01892 -0.39836 55 19 H 1S -0.42927 0.09645 -0.43938 56 20 H 1S -0.15102 0.06810 -0.42336 57 21 H 1S 0.00110 0.02361 0.00395 58 22 H 1S -0.00347 0.03746 0.00482 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15868 2 1PX -0.02597 0.92804 3 1PY 0.06343 -0.09556 0.96363 4 1PZ 0.05085 -0.06492 -0.09228 1.00294 5 2 C 1S 0.15767 -0.24332 -0.29339 -0.23405 1.31935 6 1PX 0.18708 -0.23720 -0.33784 -0.27929 0.15308 7 1PY 0.18515 -0.22892 -0.18180 -0.19686 0.03480 8 1PZ 0.17652 -0.21922 -0.23580 -0.13475 -0.02978 9 3 C 1S -0.00308 -0.03453 0.00250 0.01705 -0.03136 10 1PX 0.02696 -0.00456 -0.09232 -0.07773 -0.01826 11 1PY 0.01549 -0.06989 -0.08358 -0.05384 -0.07082 12 1PZ 0.00882 -0.07141 -0.05021 -0.05192 -0.06629 13 4 C 1S 0.38896 0.50988 -0.06525 -0.10279 -0.00944 14 1PX -0.53728 -0.50319 0.03602 0.14249 0.03540 15 1PY -0.01583 0.01073 0.59050 -0.35483 0.02926 16 1PZ 0.01903 0.13561 -0.35890 0.66721 0.03535 17 5 H 1S -0.02797 0.04110 0.05569 0.03936 0.58240 18 6 H 1S 0.00705 0.02301 -0.02154 0.02908 0.01096 19 7 C 1S 0.00557 0.00905 0.01511 -0.02423 0.00433 20 1PX 0.00794 -0.01012 -0.03563 -0.00692 -0.01485 21 1PY 0.01243 0.00728 0.00308 -0.03303 -0.00278 22 1PZ 0.00173 -0.00486 -0.00793 0.00059 -0.00568 23 8 C 1S -0.01531 0.02797 0.04199 0.02534 0.28906 24 1PX -0.00807 0.00470 0.00370 0.00662 0.23844 25 1PY -0.01535 0.02546 0.03073 0.02487 0.31733 26 1PZ 0.01401 -0.02885 -0.04143 -0.02663 -0.13883 27 9 O 1S 0.00035 -0.00023 0.00320 -0.00165 -0.00054 28 1PX -0.00675 0.01982 0.03876 0.01939 0.02199 29 1PY -0.00724 -0.00926 0.00251 0.02103 -0.00307 30 1PZ -0.00197 0.00516 0.01347 0.00687 0.00546 31 10 O 1S -0.00442 0.00584 0.00598 0.00524 0.04238 32 1PX -0.01419 0.02031 0.02522 0.01678 -0.05939 33 1PY 0.00443 -0.01307 -0.02172 -0.02226 -0.09762 34 1PZ -0.01338 0.02485 0.03741 0.02923 0.01763 35 11 O 1S -0.00013 0.00126 0.00052 0.00156 0.00094 36 1PX -0.00524 0.00722 0.01747 0.01942 0.00971 37 1PY -0.00221 0.00567 0.01401 0.00800 0.00624 38 1PZ 0.00049 0.00141 0.01020 -0.00735 0.00127 39 12 O 1S 0.01230 -0.01698 -0.02041 -0.01485 -0.02519 40 1PX -0.01422 0.02413 0.03582 0.02555 0.00517 41 1PY 0.02620 -0.03361 -0.03630 -0.03056 -0.05143 42 1PZ 0.01375 -0.01726 -0.01888 -0.01443 -0.04899 43 13 C 1S -0.00433 0.00644 0.00868 0.00599 0.02110 44 1PX -0.00491 0.00689 0.00864 0.00592 0.02446 45 1PY -0.01797 0.02458 0.03029 0.02286 0.06526 46 1PZ 0.00052 -0.00178 -0.00371 -0.00219 -0.00356 47 14 H 1S 0.00066 -0.00154 -0.00252 -0.00197 0.00477 48 15 H 1S -0.00178 0.00322 0.00482 0.00366 0.00150 49 16 H 1S 0.00692 -0.00864 -0.00945 -0.00774 -0.01532 50 17 C 1S 0.00031 -0.00026 0.00008 -0.00140 -0.00037 51 1PX -0.00013 -0.00087 -0.00226 -0.00031 -0.00072 52 1PY 0.00084 -0.00106 -0.00119 -0.00480 -0.00123 53 1PZ -0.00046 0.00027 -0.00080 0.00253 0.00040 54 18 H 1S -0.00037 0.00071 0.00000 0.00265 0.00075 55 19 H 1S -0.00042 0.00149 0.00394 0.00151 0.00156 56 20 H 1S 0.00084 -0.00145 -0.00341 -0.00372 -0.00177 57 21 H 1S 0.62730 -0.46073 0.40646 0.40792 -0.02985 58 22 H 1S -0.05554 -0.00658 0.05290 0.05301 0.07353 6 7 8 9 10 6 1PX 1.05231 7 1PY 0.06790 0.82261 8 1PZ 0.13719 -0.15428 0.89972 9 3 C 1S -0.00023 -0.06252 -0.06069 1.24484 10 1PX -0.38866 0.38999 0.35972 -0.10846 1.18109 11 1PY -0.30954 0.20204 0.18087 -0.01049 0.09112 12 1PZ -0.23009 0.12454 0.10862 -0.07486 0.00084 13 4 C 1S -0.01588 -0.00103 -0.00325 0.17076 -0.15305 14 1PX 0.02270 0.04222 0.04415 0.15538 -0.09629 15 1PY 0.09315 -0.05584 -0.04219 -0.30467 0.27108 16 1PZ 0.07677 -0.05022 -0.04873 -0.27793 0.25747 17 5 H 1S -0.33303 0.29664 -0.64051 0.00962 -0.00674 18 6 H 1S 0.00814 0.01103 0.01107 0.60509 0.19164 19 7 C 1S -0.00335 0.01288 0.01252 0.30704 0.23735 20 1PX -0.08682 0.06497 0.05831 -0.23698 0.15974 21 1PY -0.05510 0.05460 0.05018 0.35578 0.37517 22 1PZ -0.02593 0.01622 0.01442 -0.08564 -0.00246 23 8 C 1S -0.23740 -0.42389 0.24739 0.00591 0.00259 24 1PX 0.05970 -0.31450 0.15766 0.00600 -0.05645 25 1PY -0.29054 -0.26952 0.26927 0.00039 0.04587 26 1PZ 0.15014 0.20178 -0.00080 -0.00527 -0.00837 27 9 O 1S -0.00106 -0.00011 -0.00015 0.03869 0.01051 28 1PX 0.13043 -0.09933 -0.08971 0.08641 -0.04982 29 1PY 0.05714 -0.06754 -0.06293 -0.11266 -0.11858 30 1PZ 0.03798 -0.03120 -0.02835 0.05251 -0.02033 31 10 O 1S -0.00505 -0.05034 0.00796 0.00220 -0.01204 32 1PX -0.02422 0.09457 -0.05500 0.00209 0.01590 33 1PY 0.04052 0.12918 -0.02653 0.00404 -0.08755 34 1PZ -0.05524 -0.05626 0.00761 -0.00131 0.07411 35 11 O 1S 0.00577 -0.00430 -0.00389 -0.02306 -0.01551 36 1PX 0.08262 -0.07112 -0.06479 0.00223 -0.05522 37 1PY 0.05069 -0.04292 -0.03909 0.00388 -0.02250 38 1PZ 0.00810 -0.00617 -0.00563 0.06192 0.03062 39 12 O 1S 0.01461 0.03209 -0.00971 -0.00612 0.03256 40 1PX -0.02399 -0.04142 -0.02690 0.00250 0.03166 41 1PY 0.05614 0.00192 -0.06356 -0.00831 0.02738 42 1PZ 0.02326 0.07886 -0.04498 -0.00951 0.06979 43 13 C 1S -0.01293 -0.03276 0.01008 0.00260 -0.01361 44 1PX -0.02052 -0.03107 0.01689 0.00339 -0.02251 45 1PY -0.04620 -0.07334 0.04726 0.00914 -0.04586 46 1PZ -0.00400 0.01820 0.00694 -0.00032 -0.00286 47 14 H 1S -0.00321 -0.00453 0.00854 0.00042 -0.00947 48 15 H 1S -0.00285 -0.00513 -0.00247 0.00004 0.00860 49 16 H 1S 0.01576 0.00693 -0.01907 -0.00309 0.01653 50 17 C 1S -0.00263 0.00216 0.00194 0.02208 0.01535 51 1PX -0.00698 0.00620 0.00569 -0.02527 -0.02360 52 1PY -0.01368 0.01245 0.01139 0.05278 0.03204 53 1PZ 0.00307 -0.00263 -0.00235 -0.03355 -0.02296 54 18 H 1S 0.00571 -0.00478 -0.00432 -0.01098 -0.00799 55 19 H 1S 0.01350 -0.01154 -0.01053 0.00639 0.00084 56 20 H 1S -0.01640 0.01435 0.01311 -0.00045 0.00496 57 21 H 1S -0.07910 0.03649 0.02814 0.06382 -0.09918 58 22 H 1S 0.10831 0.02415 0.02877 -0.00741 0.05638 11 12 13 14 15 11 1PY 0.90640 12 1PZ -0.10031 0.95994 13 4 C 1S 0.21252 0.22986 1.16356 14 1PX 0.16993 0.18721 0.06924 0.97325 15 1PY -0.25153 -0.34752 0.02086 0.04065 0.97972 16 1PZ -0.28716 -0.25772 0.00844 0.02534 0.04661 17 5 H 1S 0.01122 0.01140 0.00880 -0.01535 -0.02743 18 6 H 1S 0.28627 -0.68004 -0.03332 -0.02717 0.06628 19 7 C 1S -0.43639 0.21096 -0.01596 -0.01500 0.03134 20 1PX 0.36875 -0.06950 0.01377 0.00756 -0.02247 21 1PY -0.30165 0.25165 -0.01707 -0.01515 0.02144 22 1PZ 0.13749 0.07826 0.00868 0.00882 -0.02199 23 8 C 1S 0.01319 0.01322 0.00644 -0.01381 0.01049 24 1PX -0.03461 -0.02265 -0.00144 -0.00267 0.02557 25 1PY 0.03696 0.02783 0.00935 -0.01328 0.00232 26 1PZ -0.01698 -0.01545 -0.00422 0.01027 0.00210 27 9 O 1S -0.03652 0.03781 0.00325 0.00362 -0.00855 28 1PX -0.07541 0.03905 -0.03251 -0.02253 0.04056 29 1PY 0.05651 -0.07739 0.03595 0.02876 -0.05711 30 1PZ -0.01611 0.01527 -0.00429 -0.00081 -0.00208 31 10 O 1S -0.00563 -0.00314 0.00023 -0.00199 0.00389 32 1PX 0.01642 0.01303 0.00246 -0.00449 -0.01021 33 1PY -0.06208 -0.04433 -0.00301 0.00271 0.00995 34 1PZ 0.05675 0.04171 0.00397 -0.00524 -0.01399 35 11 O 1S 0.03207 -0.03532 -0.00383 -0.00256 0.00365 36 1PX 0.01416 -0.02966 -0.00483 -0.00236 0.00330 37 1PY -0.01241 0.03149 -0.00558 -0.00121 -0.00159 38 1PZ -0.09057 0.06343 -0.00028 0.00076 -0.00461 39 12 O 1S 0.01484 0.00817 -0.00043 0.00470 -0.00548 40 1PX 0.03011 0.02371 0.00228 -0.00549 -0.00841 41 1PY 0.00747 0.00194 -0.00310 0.00940 -0.00647 42 1PZ 0.03835 0.02400 -0.00005 0.00619 -0.01527 43 13 C 1S -0.00599 -0.00318 0.00029 -0.00218 0.00257 44 1PX -0.01162 -0.00699 0.00038 -0.00270 0.00415 45 1PY -0.01990 -0.01046 0.00156 -0.00806 0.00954 46 1PZ -0.00298 -0.00242 0.00016 0.00024 0.00075 47 14 H 1S -0.00673 -0.00478 -0.00012 0.00000 0.00219 48 15 H 1S 0.00690 0.00515 0.00039 -0.00068 -0.00174 49 16 H 1S 0.00767 0.00430 -0.00069 0.00279 -0.00350 50 17 C 1S -0.02999 0.02455 0.00110 0.00092 -0.00163 51 1PX 0.02697 -0.03097 -0.00044 -0.00063 0.00144 52 1PY -0.07437 0.05149 0.00259 0.00158 -0.00152 53 1PZ 0.04361 -0.03079 -0.00170 -0.00134 0.00245 54 18 H 1S 0.01848 -0.01016 -0.00111 -0.00072 0.00143 55 19 H 1S -0.00650 0.00618 -0.00130 -0.00046 -0.00003 56 20 H 1S -0.00403 -0.00066 0.00073 0.00010 0.00024 57 21 H 1S 0.02829 0.04649 -0.04011 0.03973 0.01625 58 22 H 1S 0.03361 0.02064 0.62020 0.56620 0.37550 16 17 18 19 20 16 1PZ 0.96340 17 5 H 1S 0.02504 0.83928 18 6 H 1S 0.04002 -0.00096 0.82694 19 7 C 1S 0.03024 -0.00252 -0.03055 1.09316 20 1PX -0.02584 0.00310 0.04225 -0.03831 0.74264 21 1PY 0.03033 -0.00145 -0.00491 0.08398 -0.06453 22 1PZ -0.01707 0.00145 -0.03809 -0.01348 -0.00202 23 8 C 1S -0.02738 -0.02858 -0.00335 0.00002 0.00248 24 1PX -0.00027 -0.07074 -0.00162 -0.00102 -0.00983 25 1PY -0.02675 -0.00226 -0.00167 0.00111 0.00933 26 1PZ 0.01740 -0.03685 0.00276 0.00032 -0.00401 27 9 O 1S -0.00378 0.00003 -0.00737 0.15697 0.20998 28 1PX 0.03947 -0.00311 -0.01786 -0.31423 0.32932 29 1PY -0.06005 0.00291 -0.01332 0.30893 0.48399 30 1PZ 0.00337 -0.00063 0.00314 0.39060 0.39395 31 10 O 1S -0.00082 0.00822 -0.00068 -0.00036 -0.00164 32 1PX -0.00146 0.08224 -0.00073 -0.00032 0.00433 33 1PY 0.02231 -0.00425 0.00090 -0.00174 -0.01845 34 1PZ -0.02097 0.00559 -0.00139 0.00113 0.01620 35 11 O 1S 0.00273 -0.00008 0.03551 0.09224 -0.03126 36 1PX -0.00331 -0.00029 0.00279 0.07237 0.33700 37 1PY 0.00366 -0.00039 -0.00786 0.04193 0.11639 38 1PZ 0.00549 -0.00068 -0.06451 -0.44601 0.10702 39 12 O 1S 0.00008 0.00592 0.00166 0.00113 0.00484 40 1PX -0.01126 0.03095 -0.00165 0.00000 0.00839 41 1PY 0.00297 0.00078 0.00225 0.00129 0.00349 42 1PZ -0.00165 0.02856 0.00235 0.00183 0.01207 43 13 C 1S -0.00101 -0.00075 -0.00079 -0.00046 -0.00195 44 1PX -0.00025 -0.00442 -0.00090 -0.00064 -0.00380 45 1PY -0.00239 -0.00473 -0.00262 -0.00160 -0.00686 46 1PZ 0.00142 -0.00155 0.00028 0.00002 -0.00106 47 14 H 1S 0.00110 -0.00526 0.00000 -0.00013 -0.00208 48 15 H 1S -0.00206 0.00538 -0.00019 0.00009 0.00202 49 16 H 1S -0.00004 0.00239 0.00077 0.00056 0.00273 50 17 C 1S 0.00004 -0.00001 -0.01200 0.03275 -0.00099 51 1PX 0.00023 -0.00002 0.01598 -0.02697 -0.02035 52 1PY 0.00178 -0.00021 -0.03164 0.04054 -0.01085 53 1PZ -0.00073 0.00009 0.02015 0.00867 -0.01781 54 18 H 1S 0.00002 0.00006 0.01095 0.05312 -0.00061 55 19 H 1S 0.00075 -0.00010 -0.00294 -0.01045 0.02983 56 20 H 1S 0.00089 -0.00001 0.00238 -0.00112 -0.03310 57 21 H 1S 0.01973 0.01777 -0.01536 -0.01070 -0.00435 58 22 H 1S 0.29164 -0.01651 0.01214 0.00860 -0.00394 21 22 23 24 25 21 1PY 0.82751 22 1PZ -0.00898 0.74733 23 8 C 1S 0.00138 0.00092 1.10371 24 1PX -0.00688 -0.00241 0.04292 0.74868 25 1PY 0.00696 0.00276 0.07238 0.05472 0.82788 26 1PZ -0.00172 -0.00129 -0.03874 -0.05627 -0.02176 27 9 O 1S -0.22433 -0.24294 0.00018 0.00012 0.00023 28 1PX 0.47922 0.41311 -0.00398 0.01635 -0.01557 29 1PY 0.12088 -0.37095 0.00042 0.00903 -0.00726 30 1PZ -0.33780 0.06532 -0.00101 0.00512 -0.00451 31 10 O 1S -0.00142 -0.00036 0.15323 -0.21093 -0.02606 32 1PX 0.00204 0.00133 0.31028 0.33081 -0.13849 33 1PY -0.01308 -0.00538 -0.00656 -0.14970 0.45128 34 1PZ 0.01087 0.00471 -0.49458 0.63567 0.02110 35 11 O 1S -0.06900 0.29565 -0.00020 0.00063 -0.00068 36 1PX 0.08268 0.17459 -0.00194 0.01097 -0.01016 37 1PY 0.20206 0.12358 -0.00108 0.00689 -0.00614 38 1PZ 0.24860 -0.61971 0.00017 0.00131 -0.00065 39 12 O 1S 0.00436 0.00117 0.09138 0.02497 -0.22386 40 1PX 0.00492 0.00260 -0.07715 0.35073 0.02118 41 1PY 0.00364 0.00059 0.31487 -0.04045 -0.28491 42 1PZ 0.00955 0.00317 0.33046 0.15525 -0.50956 43 13 C 1S -0.00178 -0.00048 0.03172 0.00235 -0.01586 44 1PX -0.00312 -0.00101 0.02705 -0.02178 0.01053 45 1PY -0.00615 -0.00162 0.01827 0.00175 0.03119 46 1PZ -0.00058 -0.00032 -0.03451 -0.02340 0.02587 47 14 H 1S -0.00141 -0.00060 -0.01015 -0.03320 0.02297 48 15 H 1S 0.00131 0.00061 -0.00406 0.03530 -0.01095 49 16 H 1S 0.00231 0.00066 0.05718 0.00104 -0.06899 50 17 C 1S -0.00094 0.01721 0.00010 -0.00030 0.00032 51 1PX -0.01920 -0.00246 0.00008 -0.00120 0.00095 52 1PY 0.00224 -0.02807 0.00030 -0.00195 0.00180 53 1PZ -0.00883 0.05216 -0.00017 0.00034 -0.00042 54 18 H 1S -0.02112 0.08392 -0.00022 0.00076 -0.00078 55 19 H 1S 0.01915 -0.00844 -0.00023 0.00194 -0.00167 56 20 H 1S -0.02056 -0.00929 0.00035 -0.00232 0.00209 57 21 H 1S -0.01599 0.00214 0.01418 -0.00031 0.01099 58 22 H 1S 0.00626 -0.00372 -0.01410 0.00437 -0.01543 26 27 28 29 30 26 1PZ 0.76735 27 9 O 1S -0.00008 1.85029 28 1PX 0.00593 0.16246 1.48214 29 1PY 0.00020 -0.18052 0.05710 1.58145 30 1PZ 0.00168 -0.17784 0.12712 -0.22130 1.62215 31 10 O 1S 0.32685 0.00002 0.00286 0.00209 0.00091 32 1PX 0.65776 0.00002 -0.00674 -0.00189 -0.00196 33 1PY 0.04392 -0.00022 0.02787 0.01427 0.00826 34 1PZ -0.23061 0.00016 -0.02478 -0.01144 -0.00733 35 11 O 1S 0.00025 0.03714 -0.03764 0.08645 -0.07256 36 1PX 0.00302 -0.01730 -0.16235 -0.09449 -0.13989 37 1PY 0.00184 0.03206 -0.12933 -0.06683 0.02505 38 1PZ 0.00021 -0.02364 -0.06250 -0.09615 0.23273 39 12 O 1S -0.18819 -0.00001 -0.00779 -0.00599 -0.00244 40 1PX 0.20340 0.00012 -0.01245 -0.00426 -0.00358 41 1PY -0.39723 -0.00012 -0.00502 -0.00531 -0.00179 42 1PZ -0.12642 0.00002 -0.01885 -0.01221 -0.00577 43 13 C 1S -0.01258 0.00000 0.00324 0.00257 0.00101 44 1PX -0.01480 -0.00002 0.00592 0.00410 0.00181 45 1PY 0.04686 0.00004 0.01084 0.00862 0.00343 46 1PZ 0.01687 -0.00001 0.00126 0.00037 0.00037 47 14 H 1S -0.00847 -0.00002 0.00310 0.00155 0.00091 48 15 H 1S 0.02463 0.00003 -0.00303 -0.00132 -0.00088 49 16 H 1S -0.05688 -0.00002 -0.00410 -0.00306 -0.00131 50 17 C 1S -0.00012 -0.00991 0.01319 -0.01357 -0.01377 51 1PX -0.00021 0.00592 -0.00750 0.02645 -0.00854 52 1PY -0.00045 -0.01155 0.02838 -0.05605 0.03484 53 1PZ 0.00016 0.01054 -0.01631 0.03455 -0.02812 54 18 H 1S 0.00026 0.01012 -0.00387 0.00356 -0.01370 55 19 H 1S 0.00046 0.00290 -0.02948 -0.02523 0.01218 56 20 H 1S -0.00058 0.00332 0.02817 0.01712 0.01776 57 21 H 1S -0.01149 0.00113 0.00314 0.02350 0.00357 58 22 H 1S 0.01407 -0.00043 -0.00630 -0.00712 -0.00299 31 32 33 34 35 31 10 O 1S 1.85113 32 1PX -0.16872 1.46248 33 1PY -0.02645 0.05854 1.79663 34 1PZ 0.24914 0.12474 0.08172 1.37340 35 11 O 1S 0.00011 -0.00027 0.00125 -0.00109 1.84808 36 1PX 0.00209 -0.00391 0.01840 -0.01595 -0.13382 37 1PY 0.00130 -0.00248 0.01115 -0.00974 0.15585 38 1PZ 0.00023 -0.00051 0.00158 -0.00145 0.15902 39 12 O 1S 0.03703 0.04333 0.11022 0.00364 -0.00033 40 1PX 0.01740 -0.16957 0.00622 -0.18491 -0.00055 41 1PY 0.04238 0.07612 0.08506 0.09866 -0.00020 42 1PZ 0.00097 -0.12534 0.23023 0.07564 -0.00080 43 13 C 1S -0.00940 -0.01431 -0.00104 0.01819 0.00014 44 1PX -0.00607 -0.00998 -0.02808 0.01055 0.00026 45 1PY -0.01674 -0.03827 -0.07724 0.00345 0.00046 46 1PZ -0.00165 0.00616 -0.00043 -0.00384 0.00005 47 14 H 1S 0.00252 0.02997 -0.02873 0.00885 0.00014 48 15 H 1S 0.00320 -0.02893 0.00444 -0.02795 -0.00013 49 16 H 1S 0.01081 0.00493 0.01489 0.00846 -0.00017 50 17 C 1S -0.00005 0.00011 -0.00058 0.00051 0.07636 51 1PX -0.00023 0.00040 -0.00157 0.00140 -0.11927 52 1PY -0.00038 0.00064 -0.00315 0.00272 0.23691 53 1PZ 0.00006 -0.00013 0.00070 -0.00062 -0.11757 54 18 H 1S 0.00014 -0.00028 0.00130 -0.00114 -0.01943 55 19 H 1S 0.00036 -0.00069 0.00301 -0.00263 0.02848 56 20 H 1S -0.00044 0.00081 -0.00372 0.00323 0.02155 57 21 H 1S 0.00114 0.00471 -0.01187 0.01443 -0.00013 58 22 H 1S -0.00111 -0.00922 0.01392 -0.01734 0.00067 36 37 38 39 40 36 1PX 1.71891 37 1PY 0.18843 1.47507 38 1PZ 0.00898 0.14781 1.39637 39 12 O 1S -0.00579 -0.00352 -0.00054 1.85059 40 1PX -0.00752 -0.00461 -0.00073 0.13474 1.70579 41 1PY -0.00422 -0.00253 -0.00043 0.01789 -0.13775 42 1PZ -0.01323 -0.00808 -0.00131 -0.22178 0.12058 43 13 C 1S 0.00241 0.00147 0.00024 0.07666 -0.17407 44 1PX 0.00422 0.00257 0.00041 0.12403 -0.09442 45 1PY 0.00811 0.00494 0.00080 0.26208 -0.39130 46 1PZ 0.00076 0.00045 0.00008 -0.05026 0.09158 47 14 H 1S 0.00201 0.00124 0.00020 0.02759 -0.02074 48 15 H 1S -0.00191 -0.00117 -0.00018 0.02192 0.06980 49 16 H 1S -0.00300 -0.00181 -0.00030 -0.02180 0.00262 50 17 C 1S 0.17012 -0.31036 0.09588 0.00016 0.00025 51 1PX -0.08274 0.32920 -0.08954 0.00057 0.00061 52 1PY 0.35724 -0.54232 0.17624 0.00106 0.00123 53 1PZ -0.16368 0.29629 0.02136 -0.00019 -0.00031 54 18 H 1S 0.00119 0.00798 0.01284 -0.00038 -0.00054 55 19 H 1S 0.02228 0.05630 0.03360 -0.00098 -0.00122 56 20 H 1S -0.07215 -0.00733 0.00662 0.00120 0.00149 57 21 H 1S 0.00911 0.00484 0.00022 -0.00126 0.01021 58 22 H 1S -0.00666 -0.00143 0.00069 0.00369 -0.01327 41 42 43 44 45 41 1PY 1.30079 42 1PZ -0.09358 1.55500 43 13 C 1S -0.29687 0.11351 1.10627 44 1PX -0.31770 0.13564 -0.05570 1.08089 45 1PY -0.53683 0.27934 -0.11710 -0.15148 0.84125 46 1PZ 0.15480 0.04052 0.02588 0.03296 0.06299 47 14 H 1S 0.02620 -0.05751 0.52633 0.27068 -0.22044 48 15 H 1S -0.00749 -0.00239 0.52643 -0.81931 0.14137 49 16 H 1S -0.00763 -0.02135 0.52496 0.26884 -0.49664 50 17 C 1S 0.00011 0.00038 -0.00008 -0.00013 -0.00021 51 1PX 0.00037 0.00125 -0.00024 -0.00040 -0.00080 52 1PY 0.00075 0.00235 -0.00043 -0.00075 -0.00150 53 1PZ -0.00013 -0.00045 0.00008 0.00014 0.00026 54 18 H 1S -0.00025 -0.00088 0.00016 0.00028 0.00053 55 19 H 1S -0.00069 -0.00224 0.00042 0.00073 0.00139 56 20 H 1S 0.00085 0.00272 -0.00050 -0.00087 -0.00170 57 21 H 1S -0.00090 0.00127 0.00145 0.00065 0.00288 58 22 H 1S 0.00976 0.00086 -0.00169 -0.00114 -0.00643 46 47 48 49 50 46 1PZ 1.14500 47 14 H 1S 0.75394 0.84667 48 15 H 1S -0.02585 0.00237 0.85306 49 16 H 1S -0.60368 0.00424 0.00090 0.83649 50 17 C 1S -0.00004 -0.00006 0.00007 0.00009 1.10324 51 1PX -0.00002 -0.00019 0.00016 0.00027 0.05279 52 1PY -0.00009 -0.00035 0.00032 0.00053 -0.10580 53 1PZ 0.00003 0.00007 -0.00008 -0.00010 0.04817 54 18 H 1S 0.00005 0.00016 -0.00014 -0.00019 0.52389 55 19 H 1S 0.00011 0.00037 -0.00032 -0.00049 0.52637 56 20 H 1S -0.00013 -0.00042 0.00039 0.00061 0.52613 57 21 H 1S -0.00170 -0.00110 0.00165 0.00011 -0.00021 58 22 H 1S 0.00117 0.00144 -0.00221 0.00200 0.00054 51 52 53 54 55 51 1PX 1.08491 52 1PY 0.12904 0.90095 53 1PZ -0.05852 0.12392 1.08603 54 18 H 1S -0.29280 -0.03360 0.77713 0.84943 55 19 H 1S -0.25583 -0.63207 -0.47619 0.00102 0.85207 56 20 H 1S 0.82196 0.12664 -0.03808 -0.00113 0.00225 57 21 H 1S -0.00070 -0.00182 0.00031 0.00046 0.00125 58 22 H 1S 0.00067 0.00191 -0.00061 -0.00042 -0.00077 56 57 58 56 20 H 1S 0.85683 57 21 H 1S -0.00190 0.82736 58 22 H 1S 0.00156 0.01527 0.81531 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15868 2 1PX 0.00000 0.92804 3 1PY 0.00000 0.00000 0.96363 4 1PZ 0.00000 0.00000 0.00000 1.00294 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.31935 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05231 7 1PY 0.00000 0.82261 8 1PZ 0.00000 0.00000 0.89972 9 3 C 1S 0.00000 0.00000 0.00000 1.24484 10 1PX 0.00000 0.00000 0.00000 0.00000 1.18109 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.90640 12 1PZ 0.00000 0.95994 13 4 C 1S 0.00000 0.00000 1.16356 14 1PX 0.00000 0.00000 0.00000 0.97325 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97972 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96340 17 5 H 1S 0.00000 0.83928 18 6 H 1S 0.00000 0.00000 0.82694 19 7 C 1S 0.00000 0.00000 0.00000 1.09316 20 1PX 0.00000 0.00000 0.00000 0.00000 0.74264 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.82751 22 1PZ 0.00000 0.74733 23 8 C 1S 0.00000 0.00000 1.10371 24 1PX 0.00000 0.00000 0.00000 0.74868 25 1PY 0.00000 0.00000 0.00000 0.00000 0.82788 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.76735 27 9 O 1S 0.00000 1.85029 28 1PX 0.00000 0.00000 1.48214 29 1PY 0.00000 0.00000 0.00000 1.58145 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.62215 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 O 1S 1.85113 32 1PX 0.00000 1.46248 33 1PY 0.00000 0.00000 1.79663 34 1PZ 0.00000 0.00000 0.00000 1.37340 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 1.84808 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.71891 37 1PY 0.00000 1.47507 38 1PZ 0.00000 0.00000 1.39637 39 12 O 1S 0.00000 0.00000 0.00000 1.85059 40 1PX 0.00000 0.00000 0.00000 0.00000 1.70579 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.30079 42 1PZ 0.00000 1.55500 43 13 C 1S 0.00000 0.00000 1.10627 44 1PX 0.00000 0.00000 0.00000 1.08089 45 1PY 0.00000 0.00000 0.00000 0.00000 0.84125 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.14500 47 14 H 1S 0.00000 0.84667 48 15 H 1S 0.00000 0.00000 0.85306 49 16 H 1S 0.00000 0.00000 0.00000 0.83649 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 1.10324 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.08491 52 1PY 0.00000 0.90095 53 1PZ 0.00000 0.00000 1.08603 54 18 H 1S 0.00000 0.00000 0.00000 0.84943 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.85207 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.85683 57 21 H 1S 0.00000 0.82736 58 22 H 1S 0.00000 0.00000 0.81531 Gross orbital populations: 1 1 1 C 1S 1.15868 2 1PX 0.92804 3 1PY 0.96363 4 1PZ 1.00294 5 2 C 1S 1.31935 6 1PX 1.05231 7 1PY 0.82261 8 1PZ 0.89972 9 3 C 1S 1.24484 10 1PX 1.18109 11 1PY 0.90640 12 1PZ 0.95994 13 4 C 1S 1.16356 14 1PX 0.97325 15 1PY 0.97972 16 1PZ 0.96340 17 5 H 1S 0.83928 18 6 H 1S 0.82694 19 7 C 1S 1.09316 20 1PX 0.74264 21 1PY 0.82751 22 1PZ 0.74733 23 8 C 1S 1.10371 24 1PX 0.74868 25 1PY 0.82788 26 1PZ 0.76735 27 9 O 1S 1.85029 28 1PX 1.48214 29 1PY 1.58145 30 1PZ 1.62215 31 10 O 1S 1.85113 32 1PX 1.46248 33 1PY 1.79663 34 1PZ 1.37340 35 11 O 1S 1.84808 36 1PX 1.71891 37 1PY 1.47507 38 1PZ 1.39637 39 12 O 1S 1.85059 40 1PX 1.70579 41 1PY 1.30079 42 1PZ 1.55500 43 13 C 1S 1.10627 44 1PX 1.08089 45 1PY 0.84125 46 1PZ 1.14500 47 14 H 1S 0.84667 48 15 H 1S 0.85306 49 16 H 1S 0.83649 50 17 C 1S 1.10324 51 1PX 1.08491 52 1PY 0.90095 53 1PZ 1.08603 54 18 H 1S 0.84943 55 19 H 1S 0.85207 56 20 H 1S 0.85683 57 21 H 1S 0.82736 58 22 H 1S 0.81531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053290 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.093989 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.292273 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079940 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839280 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826941 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 3.410627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.447622 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.536029 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.483654 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.438420 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.412178 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.173412 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846667 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853064 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836488 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.175139 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849426 19 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.852067 0.000000 0.000000 0.000000 20 H 0.000000 0.856828 0.000000 0.000000 21 H 0.000000 0.000000 0.827356 0.000000 22 H 0.000000 0.000000 0.000000 0.815312 Mulliken charges: 1 1 C -0.053290 2 C -0.093989 3 C -0.292273 4 C -0.079940 5 H 0.160720 6 H 0.173059 7 C 0.589373 8 C 0.552378 9 O -0.536029 10 O -0.483654 11 O -0.438420 12 O -0.412178 13 C -0.173412 14 H 0.153333 15 H 0.146936 16 H 0.163512 17 C -0.175139 18 H 0.150574 19 H 0.147933 20 H 0.143172 21 H 0.172644 22 H 0.184688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119354 2 C 0.066731 3 C -0.119214 4 C 0.104748 7 C 0.589373 8 C 0.552378 9 O -0.536029 10 O -0.483654 11 O -0.438420 12 O -0.412178 13 C 0.290369 17 C 0.266540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7956 Y= 1.9876 Z= 0.8353 Tot= 3.5304 N-N= 3.868800259921D+02 E-N=-6.911356299736D+02 KE=-3.828237813729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.197783 -0.960517 2 O -1.157484 -0.962215 3 O -1.135617 -0.908858 4 O -1.101625 -0.911223 5 O -0.994038 -0.913349 6 O -0.967373 -0.942697 7 O -0.951281 -0.904247 8 O -0.889255 -0.849999 9 O -0.853401 -0.845744 10 O -0.772970 -0.717348 11 O -0.736902 -0.661422 12 O -0.713360 -0.650241 13 O -0.653476 -0.526348 14 O -0.627721 -0.492233 15 O -0.610287 -0.501637 16 O -0.602964 -0.521269 17 O -0.598398 -0.501286 18 O -0.593223 -0.522676 19 O -0.581660 -0.540784 20 O -0.548829 -0.484185 21 O -0.533738 -0.452183 22 O -0.511962 -0.454775 23 O -0.502870 -0.463829 24 O -0.492950 -0.411949 25 O -0.490203 -0.437946 26 O -0.466480 -0.387839 27 O -0.429019 -0.286401 28 O -0.426857 -0.299540 29 O -0.419346 -0.390797 30 O -0.406723 -0.356371 31 O -0.400962 -0.271857 32 O -0.383426 -0.273438 33 O -0.266891 -0.335987 34 V -0.130058 -0.335037 35 V -0.023727 -0.293485 36 V 0.009081 -0.280156 37 V 0.014629 -0.211939 38 V 0.035405 -0.242667 39 V 0.050950 -0.237579 40 V 0.059101 -0.197757 41 V 0.066276 -0.180112 42 V 0.095886 -0.164054 43 V 0.115377 -0.094903 44 V 0.136982 -0.152822 45 V 0.149987 -0.079251 46 V 0.151924 -0.120089 47 V 0.164334 -0.220025 48 V 0.168030 -0.223389 49 V 0.182874 -0.242823 50 V 0.185342 -0.232278 51 V 0.186749 -0.229623 52 V 0.192548 -0.071380 53 V 0.199032 -0.265113 54 V 0.199578 -0.214986 55 V 0.203225 -0.242126 56 V 0.205461 -0.215885 57 V 0.215028 -0.252131 58 V 0.219260 -0.256508 Total kinetic energy from orbitals=-3.828237813729D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024032659 -0.053357684 0.046905708 2 6 -0.057151011 -0.000382333 -0.013794221 3 6 0.032394811 0.013335876 -0.037489958 4 6 0.028006326 -0.068923498 0.060825839 5 1 -0.021808344 0.003767523 -0.014217814 6 1 0.009761684 0.015671484 -0.027353487 7 6 0.016645762 0.066341431 -0.012121810 8 6 -0.028600227 0.017961414 0.006020537 9 8 -0.000525431 -0.007147397 0.009524170 10 8 0.000657718 0.001657454 -0.007262761 11 8 0.001490390 -0.002274903 -0.006547177 12 8 -0.004426382 0.004480865 0.002848913 13 6 0.001205097 0.000465144 -0.001676764 14 1 -0.000125696 -0.000402816 -0.000228818 15 1 0.000165069 -0.000031811 -0.000051904 16 1 -0.000608009 0.000154480 0.000319124 17 6 0.000873593 0.001979379 -0.000927424 18 1 -0.000297420 -0.000508165 0.000588680 19 1 -0.000185737 0.000231481 0.000067111 20 1 0.000289063 0.000005202 0.000240498 21 1 -0.005302137 0.001026801 -0.000695565 22 1 0.003508221 0.005950072 -0.004972876 ------------------------------------------------------------------- Cartesian Forces: Max 0.068923498 RMS 0.021012874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105458875 RMS 0.020774133 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00501 0.00528 0.00677 Eigenvalues --- 0.00700 0.00978 0.00993 0.01090 0.01099 Eigenvalues --- 0.01973 0.02021 0.02028 0.02031 0.02856 Eigenvalues --- 0.09841 0.10259 0.10266 0.10626 0.10929 Eigenvalues --- 0.10930 0.15816 0.15851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22047 0.22056 0.24973 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.31683 0.31861 0.32256 0.32370 0.34166 Eigenvalues --- 0.34172 0.34286 0.34296 0.34336 0.34340 Eigenvalues --- 0.37734 0.37864 0.37876 0.37983 0.49330 Eigenvalues --- 0.50153 0.54005 1.01182 1.023661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23769085D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.08613860 RMS(Int)= 0.00211336 Iteration 2 RMS(Cart)= 0.00405377 RMS(Int)= 0.00057832 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00057831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057831 Iteration 1 RMS(Cart)= 0.00054982 RMS(Int)= 0.00004779 Iteration 2 RMS(Cart)= 0.00004561 RMS(Int)= 0.00004958 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00004988 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00004991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68597 -0.09284 0.00000 -0.17405 -0.17295 3.51303 R2 2.53601 -0.06112 0.00000 -0.03474 -0.03308 2.50293 R3 2.01264 -0.00131 0.00000 -0.00113 -0.00113 2.01151 R4 7.14218 -0.03574 0.00000 0.00000 0.00000 7.14218 R5 2.10172 -0.01948 0.00000 -0.01887 -0.01887 2.08286 R6 2.84400 -0.03584 0.00000 -0.03511 -0.03511 2.80889 R7 3.68841 -0.10546 0.00000 -0.19888 -0.19779 3.49063 R8 2.10378 -0.02501 0.00000 -0.02429 -0.02429 2.07949 R9 2.84728 -0.05849 0.00000 -0.05754 -0.05753 2.78974 R10 2.01090 -0.00030 0.00000 -0.00026 -0.00026 2.01064 R11 2.28169 0.01129 0.00000 0.00431 0.00431 2.28600 R12 2.59711 0.00669 0.00000 0.00463 0.00463 2.60174 R13 2.27706 0.00677 0.00000 0.00256 0.00256 2.27961 R14 2.60547 -0.00324 0.00000 -0.00228 -0.00228 2.60320 R15 2.74753 -0.00174 0.00000 -0.00151 -0.00151 2.74603 R16 2.74545 0.00072 0.00000 0.00062 0.00062 2.74608 R17 2.06833 0.00039 0.00000 0.00036 0.00036 2.06870 R18 2.06767 0.00015 0.00000 0.00014 0.00014 2.06781 R19 2.07051 0.00019 0.00000 0.00018 0.00018 2.07069 R20 2.07041 -0.00064 0.00000 -0.00060 -0.00060 2.06981 R21 2.06850 -0.00022 0.00000 -0.00020 -0.00020 2.06830 R22 2.06760 -0.00026 0.00000 -0.00024 -0.00024 2.06737 A1 2.24445 0.02394 0.00000 0.04399 0.04690 2.29135 A2 1.64082 -0.00667 0.00000 -0.01390 -0.01535 1.62547 A3 2.39788 -0.01727 0.00000 -0.03009 -0.03155 2.36633 A4 2.13765 -0.00837 0.00000 -0.01603 -0.01602 2.12162 A5 2.22624 -0.02118 0.00000 -0.02684 -0.02686 2.19937 A6 1.89990 0.02871 0.00000 0.04089 0.04085 1.94074 A7 2.13566 -0.01081 0.00000 -0.02008 -0.02008 2.11558 A8 2.24601 -0.02384 0.00000 -0.03019 -0.03022 2.21579 A9 1.88544 0.03386 0.00000 0.04841 0.04837 1.93381 A10 2.24642 0.02790 0.00000 0.04898 0.05187 2.29829 A11 2.39277 -0.02250 0.00000 -0.03754 -0.03899 2.35378 A12 1.64399 -0.00540 0.00000 -0.01143 -0.01288 1.63111 A13 2.21574 -0.00220 0.00000 -0.00249 -0.00251 2.21323 A14 1.93516 -0.00052 0.00000 -0.00054 -0.00056 1.93460 A15 2.13180 0.00282 0.00000 0.00333 0.00332 2.13512 A16 2.25874 -0.00025 0.00000 -0.00025 -0.00025 2.25849 A17 1.89023 -0.00526 0.00000 -0.00605 -0.00606 1.88417 A18 2.13263 0.00558 0.00000 0.00652 0.00652 2.13914 A19 2.03482 0.00004 0.00000 0.00004 0.00004 2.03486 A20 2.03831 -0.00273 0.00000 -0.00317 -0.00317 2.03514 A21 1.91800 0.00036 0.00000 0.00056 0.00056 1.91856 A22 1.90655 0.00037 0.00000 0.00063 0.00063 1.90718 A23 1.78768 -0.00118 0.00000 -0.00187 -0.00187 1.78582 A24 1.93398 0.00008 0.00000 0.00025 0.00025 1.93424 A25 1.95583 -0.00003 0.00000 -0.00018 -0.00018 1.95565 A26 1.95606 0.00034 0.00000 0.00050 0.00050 1.95656 A27 1.78642 0.00103 0.00000 0.00166 0.00166 1.78808 A28 1.92044 -0.00039 0.00000 -0.00064 -0.00064 1.91980 A29 1.90438 -0.00025 0.00000 -0.00043 -0.00043 1.90395 A30 1.95695 -0.00010 0.00000 -0.00009 -0.00009 1.95687 A31 1.95606 -0.00002 0.00000 0.00007 0.00007 1.95613 A32 1.93377 -0.00020 0.00000 -0.00046 -0.00046 1.93331 D1 -1.63241 -0.00087 0.00000 -0.00395 -0.00385 -1.63626 D2 1.74364 0.00046 0.00000 0.00271 0.00262 1.74626 D3 1.51677 -0.00085 0.00000 -0.00406 -0.00397 1.51280 D4 -1.39036 0.00048 0.00000 0.00260 0.00250 -1.38786 D5 -0.00734 0.00008 0.00000 0.00014 0.00013 -0.00721 D6 3.14012 -0.00006 0.00000 -0.00016 -0.00016 3.13996 D7 3.12306 0.00026 0.00000 0.00066 0.00066 3.12372 D8 -0.01266 0.00012 0.00000 0.00036 0.00036 -0.01229 D9 1.00868 -0.00359 0.00000 -0.01000 -0.01010 0.99858 D10 -2.19344 -0.00221 0.00000 -0.00571 -0.00582 -2.19926 D11 -1.92431 0.00080 0.00000 0.00102 0.00113 -1.92318 D12 1.15676 0.00217 0.00000 0.00531 0.00541 1.16217 D13 1.64310 0.00104 0.00000 0.00470 0.00458 1.64767 D14 -1.50250 0.00103 0.00000 0.00474 0.00462 -1.49788 D15 -1.71391 -0.00026 0.00000 -0.00207 -0.00195 -1.71586 D16 1.42367 -0.00026 0.00000 -0.00202 -0.00190 1.42177 D17 -3.11797 0.00009 0.00000 -0.00138 -0.00125 -3.11922 D18 -0.00938 0.00332 0.00000 0.00892 0.00904 -0.00034 D19 -0.16741 -0.00451 0.00000 -0.01287 -0.01299 -0.18039 D20 2.94118 -0.00128 0.00000 -0.00256 -0.00270 2.93848 D21 -3.13728 -0.00160 0.00000 -0.00520 -0.00521 3.14069 D22 -0.02684 0.00134 0.00000 0.00440 0.00441 -0.02242 D23 -3.12735 -0.00072 0.00000 -0.00243 -0.00243 -3.12978 D24 -0.04100 0.00033 0.00000 0.00124 0.00125 -0.03975 D25 -3.01072 0.00002 0.00000 -0.00001 -0.00001 -3.01073 D26 -0.92755 0.00028 0.00000 0.00049 0.00049 -0.92705 D27 1.19753 -0.00038 0.00000 -0.00076 -0.00076 1.19677 D28 -0.95964 -0.00036 0.00000 -0.00068 -0.00068 -0.96031 D29 1.16554 0.00021 0.00000 0.00040 0.00040 1.16594 D30 -3.04109 0.00015 0.00000 0.00028 0.00028 -3.04080 Item Value Threshold Converged? Maximum Force 0.103718 0.000450 NO RMS Force 0.020498 0.000300 NO Maximum Displacement 0.288847 0.001800 NO RMS Displacement 0.088026 0.001200 NO Predicted change in Energy=-4.750846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096697 2.301071 -0.412729 2 6 0 1.536304 1.727054 0.265314 3 6 0 -2.011496 0.701060 1.068384 4 6 0 -1.338053 1.940014 -0.124709 5 1 0 2.032034 2.252428 1.097828 6 1 0 -2.324617 0.996314 2.081153 7 6 0 -2.446489 -0.676883 0.766022 8 6 0 2.454792 0.750754 -0.377028 9 8 0 -2.907249 -1.478993 1.545567 10 8 0 2.967901 0.785621 -1.468225 11 8 0 -2.289449 -0.957578 -0.572665 12 8 0 2.718963 -0.247298 0.534979 13 6 0 3.619009 -1.302862 0.102101 14 1 0 3.249456 -1.751057 -0.825765 15 1 0 4.621483 -0.887501 -0.038866 16 1 0 3.577903 -2.004519 0.942745 17 6 0 -2.680324 -2.287543 -1.008567 18 1 0 -2.336474 -2.305798 -2.048328 19 1 0 -2.180428 -3.044227 -0.395821 20 1 0 -3.767495 -2.383614 -0.933246 21 1 0 0.358396 2.987115 -1.087473 22 1 0 -2.302511 2.226699 -0.470687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.859013 0.000000 3 C 2.901755 3.779480 0.000000 4 C 1.324493 2.908504 1.847161 0.000000 5 H 2.610679 1.102200 4.331021 3.598567 0.000000 6 H 3.589633 4.328737 1.100418 2.594168 4.639521 7 C 3.972303 4.678916 1.476269 2.978286 5.361728 8 C 2.985776 1.486400 4.694616 3.982924 2.146847 9 O 5.101275 5.626983 2.404726 4.116043 6.206487 10 O 3.578048 2.437401 5.588912 4.656060 3.100323 11 O 3.930971 4.748246 2.349761 3.082508 5.636479 12 O 3.914113 2.317211 4.853983 4.656061 2.652791 13 C 5.201909 3.680312 6.054089 5.927913 4.018713 14 H 5.271346 4.027729 6.105596 5.929648 4.605456 15 H 5.706838 4.055460 6.909845 6.596839 4.225693 16 H 5.820490 4.307166 6.211065 6.392607 4.531596 17 C 5.299579 5.959842 3.700379 4.522736 6.874195 18 H 5.377270 6.051053 4.342891 4.766978 7.054048 19 H 5.737110 6.084104 4.024874 5.062189 6.930395 20 H 5.974276 6.816481 4.074957 5.024907 7.697576 21 H 1.064446 2.192088 3.935753 2.213881 2.848924 22 H 2.207828 3.940538 2.186550 1.063986 4.609683 6 7 8 9 10 6 H 0.000000 7 C 2.131669 0.000000 8 C 5.380121 5.231373 0.000000 9 O 2.598741 1.209698 6.117158 0.000000 10 O 6.375988 6.037085 1.206320 6.980602 0.000000 11 O 3.295706 1.376783 5.046236 2.267258 5.610749 12 O 5.419864 5.188431 1.377552 5.847446 2.267535 13 C 6.673046 6.133751 2.408797 6.686304 2.692884 14 H 6.860650 6.010942 2.663065 6.603200 2.631874 15 H 7.502770 7.116771 2.737295 7.716353 2.752587 16 H 6.718684 6.171478 3.254951 6.534276 3.737614 17 C 4.522899 2.407918 5.999960 2.688652 6.446555 18 H 5.287409 3.253618 5.923849 3.731685 6.166830 19 H 4.741535 2.650468 5.990618 2.597540 6.505619 20 H 4.753148 2.746907 6.989313 2.775406 7.462963 21 H 4.604567 4.972696 3.146573 6.127271 3.435268 22 H 2.833059 3.159267 4.981879 4.261823 5.554190 11 12 13 14 15 11 O 0.000000 12 O 5.178375 0.000000 13 C 5.956879 1.453163 0.000000 14 H 5.601173 2.096268 1.094707 0.000000 15 H 6.931871 2.087760 1.094235 1.802054 0.000000 16 H 6.149664 1.997968 1.095762 1.816521 1.816687 17 C 1.453135 5.974733 6.471845 5.956806 7.497789 18 H 1.999373 6.038902 6.410773 5.744999 7.379883 19 H 2.096966 5.717800 6.075669 5.598284 7.144570 20 H 2.085238 6.985246 7.536605 7.046225 8.568152 21 H 4.778777 4.320423 5.518205 5.556707 5.855437 22 H 3.185936 5.687462 6.917390 6.839076 7.604367 16 17 18 19 20 16 H 0.000000 17 C 6.561488 0.000000 18 H 6.634541 1.095294 0.000000 19 H 6.002593 1.094498 1.816702 0.000000 20 H 7.590647 1.094003 1.815842 1.801115 0.000000 21 H 6.277214 6.087862 6.016685 6.580357 6.774326 22 H 7.381074 4.561846 4.799337 5.272871 4.859540 21 22 21 H 0.000000 22 H 2.835327 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462119 2.254223 0.435835 2 6 0 -1.857319 1.356040 -0.402387 3 6 0 1.888859 1.151814 -0.859459 4 6 0 0.849767 2.180939 0.268901 5 1 0 -2.375600 1.782862 -1.276488 6 1 0 2.223553 1.535697 -1.834925 7 6 0 2.585796 -0.105552 -0.523783 8 6 0 -2.594967 0.185652 0.141168 9 8 0 3.283232 -0.766214 -1.258955 10 8 0 -3.203867 0.077991 1.176956 11 8 0 2.368664 -0.449990 0.791417 12 8 0 -2.545764 -0.820875 -0.798051 13 6 0 -3.228288 -2.058873 -0.461593 14 1 0 -2.858498 -2.440551 0.495466 15 1 0 -4.306300 -1.876455 -0.417257 16 1 0 -2.954631 -2.711537 -1.298155 17 6 0 2.999602 -1.673813 1.255934 18 1 0 2.571583 -1.794932 2.256833 19 1 0 2.738575 -2.504492 0.592788 20 1 0 4.083404 -1.528053 1.287063 21 1 0 -1.118623 2.805746 1.066604 22 1 0 1.690436 2.661838 0.709444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1581610 0.4130081 0.3570419 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 389.3539513320 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.014745 0.000875 0.005493 Ang= -1.81 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) = 0.100082226416 A.U. after 20 cycles NFock= 19 Conv=0.67D-08 -V/T= 1.0026 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 0.061959901 -0.045788491 0.044831619 2 6 -0.072509774 0.006059222 -0.015383102 3 6 0.041770571 0.032410692 -0.045954761 4 6 -0.005289046 -0.075822555 0.070660065 5 1 -0.019410592 0.002238787 -0.009763253 6 1 0.010109891 0.011902545 -0.019382489 7 6 0.015935705 0.047696742 -0.009371215 8 6 -0.023717132 0.012785940 0.002785188 9 8 -0.001944382 -0.007728620 0.006764955 10 8 0.000280661 0.000431735 -0.005701044 11 8 0.001193982 -0.003018345 -0.005975794 12 8 -0.002438537 0.002353657 0.002299826 13 6 0.001056234 0.000076667 -0.001107263 14 1 -0.000100979 -0.000294101 -0.000113222 15 1 0.000083188 -0.000036616 -0.000041629 16 1 -0.000374934 0.000002978 0.000215716 17 6 0.000680293 0.001708059 -0.000550815 18 1 -0.000246003 -0.000378453 0.000394394 19 1 -0.000109237 0.000066231 0.000117087 20 1 0.000099534 -0.000088094 0.000199873 21 1 -0.006996396 0.005830313 -0.005707737 22 1 -0.000032948 0.009591708 -0.009216400 ------------------------------------------------------------------- Cartesian Forces: Max 0.075822555 RMS 0.022731945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102736322 RMS 0.018621745 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.19D-02 DEPred=-4.75D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0234D-01 Trust test= 1.09D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13197176 RMS(Int)= 0.02805053 Iteration 2 RMS(Cart)= 0.06184923 RMS(Int)= 0.00435003 Iteration 3 RMS(Cart)= 0.00168854 RMS(Int)= 0.00418349 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00418349 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00418349 Iteration 1 RMS(Cart)= 0.00435020 RMS(Int)= 0.00046576 Iteration 2 RMS(Cart)= 0.00048555 RMS(Int)= 0.00048835 Iteration 3 RMS(Cart)= 0.00005430 RMS(Int)= 0.00049352 Iteration 4 RMS(Cart)= 0.00000607 RMS(Int)= 0.00049413 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00049420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51303 -0.09500 -0.34589 0.00000 -0.33514 3.17788 R2 2.50293 -0.02777 -0.06616 0.00000 -0.05178 2.45115 R3 2.01151 0.00438 -0.00226 0.00000 -0.00226 2.00925 R4 7.14218 -0.03763 0.00000 0.00000 0.00000 7.14218 R5 2.08286 -0.01504 -0.03774 0.00000 -0.03773 2.04512 R6 2.80889 -0.02492 -0.07022 0.00000 -0.07022 2.73867 R7 3.49063 -0.10274 -0.39557 0.00000 -0.38489 3.10574 R8 2.07949 -0.01752 -0.04858 0.00000 -0.04858 2.03091 R9 2.78974 -0.03858 -0.11507 0.00000 -0.11507 2.67468 R10 2.01064 0.00561 -0.00051 0.00000 -0.00051 2.01013 R11 2.28600 0.01022 0.00862 0.00000 0.00862 2.29462 R12 2.60174 0.00619 0.00927 0.00000 0.00927 2.61102 R13 2.27961 0.00529 0.00511 0.00000 0.00511 2.28473 R14 2.60320 -0.00103 -0.00455 0.00000 -0.00455 2.59865 R15 2.74603 -0.00136 -0.00301 0.00000 -0.00301 2.74302 R16 2.74608 0.00091 0.00125 0.00000 0.00125 2.74733 R17 2.06870 0.00025 0.00073 0.00000 0.00073 2.06942 R18 2.06781 0.00007 0.00027 0.00000 0.00027 2.06808 R19 2.07069 0.00018 0.00036 0.00000 0.00036 2.07105 R20 2.06981 -0.00045 -0.00120 0.00000 -0.00120 2.06861 R21 2.06830 -0.00003 -0.00040 0.00000 -0.00039 2.06791 R22 2.06737 -0.00008 -0.00047 0.00000 -0.00047 2.06690 A1 2.29135 0.02185 0.09380 0.00000 0.11401 2.40536 A2 1.62547 -0.00107 -0.03070 0.00000 -0.04081 1.58466 A3 2.36633 -0.02078 -0.06309 0.00000 -0.07320 2.29313 A4 2.12162 -0.00714 -0.03205 0.00000 -0.03199 2.08964 A5 2.19937 -0.01940 -0.05373 0.00000 -0.05385 2.14552 A6 1.94074 0.02592 0.08169 0.00000 0.08141 2.02216 A7 2.11558 -0.00859 -0.04016 0.00000 -0.04008 2.07551 A8 2.21579 -0.01983 -0.06044 0.00000 -0.06056 2.15523 A9 1.93381 0.02796 0.09674 0.00000 0.09642 2.03024 A10 2.29829 0.02432 0.10374 0.00000 0.12367 2.42196 A11 2.35378 -0.02428 -0.07798 0.00000 -0.08795 2.26584 A12 1.63111 -0.00004 -0.02576 0.00000 -0.03572 1.59539 A13 2.21323 0.00029 -0.00502 0.00000 -0.00511 2.20812 A14 1.93460 0.00022 -0.00111 0.00000 -0.00121 1.93340 A15 2.13512 -0.00046 0.00664 0.00000 0.00655 2.14166 A16 2.25849 0.00001 -0.00050 0.00000 -0.00052 2.25797 A17 1.88417 -0.00297 -0.01211 0.00000 -0.01212 1.87205 A18 2.13914 0.00300 0.01303 0.00000 0.01302 2.15216 A19 2.03486 -0.00039 0.00009 0.00000 0.00009 2.03495 A20 2.03514 -0.00144 -0.00634 0.00000 -0.00634 2.02881 A21 1.91856 0.00021 0.00112 0.00000 0.00112 1.91968 A22 1.90718 0.00026 0.00126 0.00000 0.00126 1.90844 A23 1.78582 -0.00066 -0.00373 0.00000 -0.00373 1.78208 A24 1.93424 0.00005 0.00050 0.00000 0.00050 1.93474 A25 1.95565 -0.00009 -0.00036 0.00000 -0.00036 1.95529 A26 1.95656 0.00021 0.00100 0.00000 0.00100 1.95756 A27 1.78808 0.00077 0.00331 0.00000 0.00331 1.79138 A28 1.91980 -0.00027 -0.00128 0.00000 -0.00128 1.91851 A29 1.90395 -0.00009 -0.00086 0.00000 -0.00086 1.90309 A30 1.95687 -0.00009 -0.00017 0.00000 -0.00017 1.95669 A31 1.95613 -0.00004 0.00015 0.00000 0.00015 1.95628 A32 1.93331 -0.00022 -0.00092 0.00000 -0.00093 1.93238 D1 -1.63626 -0.00021 -0.00770 0.00000 -0.00703 -1.64329 D2 1.74626 -0.00020 0.00524 0.00000 0.00463 1.75090 D3 1.51280 -0.00020 -0.00794 0.00000 -0.00733 1.50548 D4 -1.38786 -0.00019 0.00500 0.00000 0.00434 -1.38352 D5 -0.00721 0.00008 0.00026 0.00000 0.00021 -0.00700 D6 3.13996 -0.00004 -0.00033 0.00000 -0.00035 3.13961 D7 3.12372 0.00029 0.00131 0.00000 0.00131 3.12503 D8 -0.01229 0.00018 0.00073 0.00000 0.00074 -0.01155 D9 0.99858 -0.00294 -0.02020 0.00000 -0.02083 0.97775 D10 -2.19926 -0.00199 -0.01164 0.00000 -0.01230 -2.21156 D11 -1.92318 0.00029 0.00226 0.00000 0.00292 -1.92026 D12 1.16217 0.00125 0.01081 0.00000 0.01145 1.17362 D13 1.64767 0.00010 0.00915 0.00000 0.00835 1.65602 D14 -1.49788 0.00009 0.00924 0.00000 0.00846 -1.48942 D15 -1.71586 0.00072 -0.00390 0.00000 -0.00312 -1.71898 D16 1.42177 0.00071 -0.00381 0.00000 -0.00301 1.41876 D17 -3.11922 -0.00013 -0.00249 0.00000 -0.00166 -3.12087 D18 -0.00034 0.00208 0.01809 0.00000 0.01885 0.01851 D19 -0.18039 -0.00282 -0.02597 0.00000 -0.02673 -0.20713 D20 2.93848 -0.00061 -0.00539 0.00000 -0.00623 2.93225 D21 3.14069 -0.00107 -0.01043 0.00000 -0.01051 3.13018 D22 -0.02242 0.00104 0.00882 0.00000 0.00890 -0.01352 D23 -3.12978 -0.00045 -0.00486 0.00000 -0.00489 -3.13467 D24 -0.03975 0.00033 0.00250 0.00000 0.00253 -0.03722 D25 -3.01073 0.00002 -0.00002 0.00000 -0.00002 -3.01076 D26 -0.92705 0.00021 0.00098 0.00000 0.00098 -0.92607 D27 1.19677 -0.00029 -0.00152 0.00000 -0.00152 1.19524 D28 -0.96031 -0.00025 -0.00135 0.00000 -0.00135 -0.96167 D29 1.16594 0.00011 0.00080 0.00000 0.00080 1.16674 D30 -3.04080 0.00012 0.00056 0.00000 0.00056 -3.04024 Item Value Threshold Converged? Maximum Force 0.100484 0.000450 NO RMS Force 0.018230 0.000300 NO Maximum Displacement 0.585769 0.001800 NO RMS Displacement 0.189485 0.001200 NO Predicted change in Energy=-8.996352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044622 2.022865 -0.255556 2 6 0 1.506490 1.661631 0.284402 3 6 0 -2.063387 0.717156 1.089642 4 6 0 -1.264702 1.691161 0.033958 5 1 0 1.979856 2.297383 1.021268 6 1 0 -2.431300 1.137221 2.007897 7 6 0 -2.538311 -0.573540 0.755212 8 6 0 2.377480 0.721868 -0.392747 9 8 0 -3.150290 -1.329148 1.482515 10 8 0 2.752643 0.714982 -1.542071 11 8 0 -2.216051 -0.891300 -0.550256 12 8 0 2.792814 -0.196494 0.542739 13 6 0 3.692344 -1.235450 0.068377 14 1 0 3.242770 -1.760827 -0.780792 15 1 0 4.649051 -0.785413 -0.214196 16 1 0 3.783262 -1.880688 0.949576 17 6 0 -2.632339 -2.199261 -1.022395 18 1 0 -2.151738 -2.263771 -2.003794 19 1 0 -2.275203 -2.974094 -0.337154 20 1 0 -3.723359 -2.221229 -1.096513 21 1 0 0.349287 2.677139 -0.995327 22 1 0 -2.179736 2.010067 -0.404798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.681664 0.000000 3 C 2.754968 3.779480 0.000000 4 C 1.297090 2.782643 1.643488 0.000000 5 H 2.409180 1.082232 4.341613 3.445206 0.000000 6 H 3.406438 4.330316 1.074712 2.358863 4.666660 7 C 3.739179 4.645220 1.415378 2.696508 5.359741 8 C 2.752815 1.449244 4.681751 3.793033 2.154017 9 O 4.888973 5.662670 2.350121 3.843959 6.299434 10 O 3.345201 2.405212 5.488175 4.424461 3.109968 11 O 3.646137 4.590362 2.302108 2.813445 5.499365 12 O 3.689698 2.274642 4.971574 4.503947 2.666329 13 C 4.968548 3.635616 6.163124 5.756609 4.039991 14 H 5.039757 3.982779 6.147701 5.735621 4.616431 15 H 5.469799 4.014014 7.001037 6.416188 4.260821 16 H 5.598461 4.263118 6.399353 6.251272 4.551229 17 C 5.011055 5.808969 3.645531 4.256959 6.757863 18 H 5.086407 5.833289 4.296869 4.536602 6.857492 19 H 5.472820 6.014772 3.963072 4.787843 6.909363 20 H 5.679143 6.658443 4.021056 4.757074 7.578227 21 H 1.063250 2.002020 3.742943 2.153263 2.620998 22 H 2.140362 3.766254 1.979523 1.063717 4.406634 6 7 8 9 10 6 H 0.000000 7 C 2.123057 0.000000 8 C 5.390730 5.211611 0.000000 9 O 2.622203 1.214261 6.187044 0.000000 10 O 6.297129 5.910329 1.209025 6.940548 0.000000 11 O 3.271906 1.381690 4.871103 2.279620 5.315239 12 O 5.587204 5.348663 1.375145 6.122627 2.275705 13 C 6.847651 6.303248 2.402624 6.987861 2.698290 14 H 6.954893 6.098348 2.657646 6.795595 2.636171 15 H 7.665871 7.255536 2.731998 8.000261 2.758768 16 H 6.989177 6.458227 3.248285 6.975841 3.742724 17 C 4.511673 2.410746 5.833330 2.701840 6.144990 18 H 5.266742 3.258594 5.658916 3.744993 5.756658 19 H 4.735666 2.650499 5.942279 2.604384 6.351404 20 H 4.752469 2.747381 6.810092 2.788476 7.124497 21 H 4.372913 4.687166 2.880930 5.868311 3.150415 22 H 2.578031 2.854685 4.735802 3.956550 5.224844 11 12 13 14 15 11 O 0.000000 12 O 5.173599 0.000000 13 C 5.950654 1.453824 0.000000 14 H 5.532446 2.097936 1.095092 0.000000 15 H 6.874138 2.089351 1.094380 1.802801 0.000000 16 H 6.262599 1.995749 1.095952 1.816776 1.817576 17 C 1.451542 5.991077 6.490018 5.896397 7.461286 18 H 2.000147 5.933554 6.285272 5.554224 7.186023 19 H 2.094503 5.845859 6.228881 5.667173 7.262970 20 H 2.083048 7.017636 7.571089 6.988462 8.540334 21 H 4.417330 4.073603 5.255080 5.302247 5.575608 22 H 2.905238 5.522046 6.725965 6.615481 7.381285 16 17 18 19 20 16 H 0.000000 17 C 6.719382 0.000000 18 H 6.640284 1.094662 0.000000 19 H 6.289373 1.094289 1.815900 0.000000 20 H 7.787927 1.093755 1.815204 1.800163 0.000000 21 H 6.028982 5.715777 5.628919 6.265587 6.371083 22 H 7.247734 4.278402 4.563252 4.985534 4.556875 21 22 21 H 0.000000 22 H 2.681355 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402292 1.951618 0.465578 2 6 0 -1.794965 1.387615 -0.289641 3 6 0 1.951403 1.196145 -0.750657 4 6 0 0.881224 1.879188 0.293001 5 1 0 -2.304779 2.012612 -1.011233 6 1 0 2.322318 1.781746 -1.571936 7 6 0 2.627205 -0.020144 -0.491376 8 6 0 -2.534531 0.233800 0.181590 9 8 0 3.440858 -0.562356 -1.211379 10 8 0 -3.014013 0.022836 1.271238 11 8 0 2.242919 -0.544037 0.728021 12 8 0 -2.672656 -0.625120 -0.883399 13 6 0 -3.401078 -1.856632 -0.625746 14 1 0 -2.946644 -2.391488 0.214877 15 1 0 -4.449137 -1.620962 -0.416704 16 1 0 -3.279622 -2.397592 -1.571114 17 6 0 2.851027 -1.804094 1.114588 18 1 0 2.296216 -2.069994 2.019998 19 1 0 2.717580 -2.542419 0.318011 20 1 0 3.913462 -1.640446 1.316459 21 1 0 -0.984938 2.432130 1.213998 22 1 0 1.670728 2.300866 0.867775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943826 0.4133803 0.3673846 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 394.8655381133 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998939 -0.044501 0.001245 0.011795 Ang= -5.28 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) = 0.193383322809E-01 A.U. after 21 cycles NFock= 20 Conv=0.82D-08 -V/T= 1.0005 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 0.102806632 -0.026019159 0.033793765 2 6 -0.093026030 0.012114369 -0.004608425 3 6 0.063129007 0.054847304 -0.038846635 4 6 -0.047640100 -0.065826780 0.069978456 5 1 -0.010035946 0.002915773 0.000231577 6 1 0.004990798 0.007768944 -0.001790140 7 6 0.003591014 0.003281146 -0.004426948 8 6 -0.005045099 -0.002889686 -0.007138343 9 8 -0.004248567 -0.010628228 0.001771722 10 8 0.000042610 -0.001640945 -0.003201234 11 8 0.000305626 -0.006156996 -0.007254554 12 8 0.001387160 -0.001345081 0.001147969 13 6 0.001016618 -0.000720244 -0.000403621 14 1 -0.000083203 -0.000170321 0.000043001 15 1 -0.000059791 -0.000011297 0.000016974 16 1 -0.000061983 -0.000280852 0.000129072 17 6 0.000490613 0.001472559 -0.000137836 18 1 -0.000162075 -0.000235763 0.000148180 19 1 -0.000059217 -0.000176565 0.000233224 20 1 -0.000177278 -0.000212397 0.000122755 21 1 -0.007332728 0.015843819 -0.018855417 22 1 -0.009828059 0.018070402 -0.020953544 ------------------------------------------------------------------- Cartesian Forces: Max 0.102806632 RMS 0.025616032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.076298347 RMS 0.013898677 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00562 0.00588 0.00677 Eigenvalues --- 0.00700 0.00978 0.00993 0.01091 0.01104 Eigenvalues --- 0.01881 0.01910 0.01973 0.02031 0.02856 Eigenvalues --- 0.07135 0.10145 0.10248 0.10278 0.10909 Eigenvalues --- 0.10951 0.15486 0.15748 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16524 0.21794 0.22004 0.22098 0.24981 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25146 Eigenvalues --- 0.31809 0.32183 0.32342 0.34165 0.34172 Eigenvalues --- 0.34286 0.34296 0.34336 0.34340 0.34796 Eigenvalues --- 0.37733 0.37876 0.37917 0.40557 0.49341 Eigenvalues --- 0.50106 0.63532 1.01058 1.023321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19431494D-02 EMin= 2.29985330D-03 Quartic linear search produced a step of 0.75436. Iteration 1 RMS(Cart)= 0.12990947 RMS(Int)= 0.04295492 Iteration 2 RMS(Cart)= 0.08044789 RMS(Int)= 0.01413442 Iteration 3 RMS(Cart)= 0.02298666 RMS(Int)= 0.00873046 Iteration 4 RMS(Cart)= 0.00090141 RMS(Int)= 0.00872654 Iteration 5 RMS(Cart)= 0.00003573 RMS(Int)= 0.00872654 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00872654 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00872654 Iteration 1 RMS(Cart)= 0.00984153 RMS(Int)= 0.00142137 Iteration 2 RMS(Cart)= 0.00159961 RMS(Int)= 0.00151552 Iteration 3 RMS(Cart)= 0.00026134 RMS(Int)= 0.00154736 Iteration 4 RMS(Cart)= 0.00004274 RMS(Int)= 0.00155295 Iteration 5 RMS(Cart)= 0.00000699 RMS(Int)= 0.00155388 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00155403 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.00155406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17788 -0.07630 -0.25282 -0.27278 -0.49296 2.68493 R2 2.45115 0.02609 -0.03906 0.08534 0.08481 2.53595 R3 2.00925 0.02015 -0.00171 0.06729 0.06559 2.07484 R4 7.14218 -0.03669 0.00000 0.00000 0.00000 7.14218 R5 2.04512 -0.00252 -0.02847 0.01132 -0.01714 2.02799 R6 2.73867 0.00729 -0.05297 0.06789 0.01492 2.75359 R7 3.10574 -0.06752 -0.29034 -0.12932 -0.38678 2.71896 R8 2.03091 -0.00020 -0.03665 0.02408 -0.01256 2.01836 R9 2.67468 0.01388 -0.08680 0.11585 0.02905 2.70373 R10 2.01013 0.02251 -0.00038 0.07421 0.07384 2.08398 R11 2.29462 0.00982 0.00650 0.01048 0.01702 2.31165 R12 2.61102 0.00782 0.00699 0.01690 0.02392 2.63493 R13 2.28473 0.00307 0.00386 0.00263 0.00650 2.29122 R14 2.59865 0.00299 -0.00343 0.00894 0.00553 2.60418 R15 2.74302 -0.00091 -0.00227 -0.00176 -0.00403 2.73899 R16 2.74733 0.00142 0.00094 0.00402 0.00497 2.75230 R17 2.06942 0.00008 0.00055 0.00002 0.00058 2.07001 R18 2.06808 -0.00006 0.00021 -0.00032 -0.00010 2.06798 R19 2.07105 0.00026 0.00027 0.00082 0.00111 2.07216 R20 2.06861 -0.00019 -0.00090 -0.00020 -0.00107 2.06754 R21 2.06791 0.00025 -0.00030 0.00099 0.00073 2.06864 R22 2.06690 0.00017 -0.00035 0.00074 0.00043 2.06732 A1 2.40536 0.01093 0.08601 0.05613 0.17876 2.58413 A2 1.58466 0.01055 -0.03078 0.06177 0.01268 1.59734 A3 2.29313 -0.02148 -0.05522 -0.11791 -0.19144 2.10170 A4 2.08964 -0.00393 -0.02413 -0.00638 -0.03038 2.05925 A5 2.14552 -0.01316 -0.04062 -0.03052 -0.07114 2.07438 A6 2.02216 0.01675 0.06141 0.04214 0.10341 2.12557 A7 2.07551 -0.00492 -0.03023 -0.00296 -0.03363 2.04188 A8 2.15523 -0.00900 -0.04569 -0.00380 -0.04986 2.10537 A9 2.03024 0.01399 0.07274 0.02024 0.09264 2.12288 A10 2.42196 0.01041 0.09329 0.04679 0.17657 2.59853 A11 2.26584 -0.02414 -0.06634 -0.12845 -0.21304 2.05279 A12 1.59539 0.01374 -0.02695 0.08166 0.03648 1.63186 A13 2.20812 0.00561 -0.00386 0.02870 0.02480 2.23292 A14 1.93340 0.00264 -0.00091 0.01353 0.01255 1.94595 A15 2.14166 -0.00825 0.00494 -0.04228 -0.03738 2.10429 A16 2.25797 0.00004 -0.00039 0.00011 -0.00031 2.25766 A17 1.87205 0.00183 -0.00915 0.01533 0.00617 1.87821 A18 2.15216 -0.00184 0.00982 -0.01531 -0.00551 2.14666 A19 2.03495 -0.00095 0.00006 -0.00412 -0.00407 2.03088 A20 2.02881 0.00078 -0.00478 0.00677 0.00199 2.03080 A21 1.91968 0.00001 0.00085 -0.00070 0.00014 1.91982 A22 1.90844 0.00002 0.00095 -0.00077 0.00018 1.90863 A23 1.78208 0.00006 -0.00282 0.00285 0.00003 1.78212 A24 1.93474 0.00006 0.00038 0.00001 0.00039 1.93513 A25 1.95529 -0.00021 -0.00027 -0.00118 -0.00145 1.95384 A26 1.95756 0.00005 0.00076 -0.00005 0.00070 1.95826 A27 1.79138 0.00047 0.00249 0.00109 0.00357 1.79495 A28 1.91851 -0.00014 -0.00097 -0.00022 -0.00119 1.91732 A29 1.90309 0.00015 -0.00065 0.00145 0.00080 1.90389 A30 1.95669 -0.00008 -0.00013 -0.00033 -0.00045 1.95624 A31 1.95628 -0.00006 0.00011 -0.00027 -0.00015 1.95613 A32 1.93238 -0.00028 -0.00070 -0.00146 -0.00216 1.93022 D1 -1.64329 0.00029 -0.00530 0.01740 0.01264 -1.63066 D2 1.75090 -0.00050 0.00350 -0.01382 -0.01072 1.74018 D3 1.50548 0.00035 -0.00553 0.01840 0.01327 1.51875 D4 -1.38352 -0.00044 0.00327 -0.01282 -0.01008 -1.39360 D5 -0.00700 0.00012 0.00016 0.00139 0.00148 -0.00551 D6 3.13961 0.00001 -0.00027 0.00056 0.00032 3.13993 D7 3.12503 0.00022 0.00099 0.00107 0.00199 3.12702 D8 -0.01155 0.00012 0.00056 0.00023 0.00083 -0.01072 D9 0.97775 -0.00233 -0.01571 -0.00502 -0.02119 0.95656 D10 -2.21156 -0.00156 -0.00928 -0.00230 -0.01204 -2.22360 D11 -1.92026 -0.00051 0.00220 -0.02910 -0.02645 -1.94670 D12 1.17362 0.00026 0.00863 -0.02638 -0.01730 1.15632 D13 1.65602 -0.00061 0.00630 -0.02835 -0.02182 1.63421 D14 -1.48942 -0.00061 0.00638 -0.02813 -0.02138 -1.51080 D15 -1.71898 0.00161 -0.00235 0.04411 0.04140 -1.67759 D16 1.41876 0.00162 -0.00227 0.04433 0.04183 1.46059 D17 -3.12087 -0.00076 -0.00125 -0.02393 -0.02541 3.13690 D18 0.01851 0.00017 0.01422 -0.04581 -0.03194 -0.01343 D19 -0.20713 -0.00082 -0.02017 0.04404 0.02424 -0.18289 D20 2.93225 0.00010 -0.00470 0.02216 0.01771 2.94996 D21 3.13018 -0.00038 -0.00793 0.01308 0.00502 3.13521 D22 -0.01352 0.00053 0.00672 -0.00771 -0.00087 -0.01439 D23 -3.13467 -0.00053 -0.00369 -0.00359 -0.00729 3.14123 D24 -0.03722 0.00024 0.00191 -0.00063 0.00129 -0.03592 D25 -3.01076 0.00004 -0.00002 0.00059 0.00058 -3.01018 D26 -0.92607 0.00015 0.00074 0.00070 0.00144 -0.92463 D27 1.19524 -0.00020 -0.00115 -0.00032 -0.00147 1.19377 D28 -0.96167 -0.00011 -0.00102 0.00007 -0.00095 -0.96262 D29 1.16674 -0.00001 0.00060 -0.00086 -0.00026 1.16648 D30 -3.04024 0.00009 0.00042 0.00022 0.00065 -3.03960 Item Value Threshold Converged? Maximum Force 0.072837 0.000450 NO RMS Force 0.013313 0.000300 NO Maximum Displacement 0.589896 0.001800 NO RMS Displacement 0.221610 0.001200 NO Predicted change in Energy=-6.315245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093370 1.787951 0.002389 2 6 0 1.463284 1.639306 0.348682 3 6 0 -2.146360 0.800883 1.091639 4 6 0 -1.187548 1.489818 0.269309 5 1 0 1.903838 2.378846 0.989522 6 1 0 -2.572528 1.349772 1.902732 7 6 0 -2.654449 -0.478767 0.702545 8 6 0 2.275974 0.682975 -0.391737 9 8 0 -3.462449 -1.179379 1.296402 10 8 0 2.462434 0.595017 -1.586544 11 8 0 -2.116981 -0.893031 -0.515535 12 8 0 2.887774 -0.143097 0.526079 13 6 0 3.754187 -1.181271 -0.015014 14 1 0 3.201440 -1.791571 -0.737445 15 1 0 4.627258 -0.717104 -0.483893 16 1 0 4.020124 -1.750424 0.883728 17 6 0 -2.555456 -2.184327 -1.006541 18 1 0 -1.909838 -2.346366 -1.874850 19 1 0 -2.405881 -2.945947 -0.234610 20 1 0 -3.611428 -2.121235 -1.285354 21 1 0 0.348580 2.429197 -0.851532 22 1 0 -1.960388 1.919007 -0.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420802 0.000000 3 C 2.679023 3.779480 0.000000 4 C 1.341969 2.656230 1.438812 0.000000 5 H 2.145083 1.073165 4.347930 3.296323 0.000000 6 H 3.303077 4.334360 1.068068 2.146125 4.683033 7 C 3.630253 4.644047 1.430753 2.492954 5.387605 8 C 2.477916 1.457139 4.665978 3.617176 2.218635 9 O 4.808677 5.753782 2.386516 3.654410 6.446098 10 O 3.091967 2.415356 5.334419 4.191328 3.182796 11 O 3.513056 4.469664 2.335212 2.675406 5.397903 12 O 3.436842 2.288580 5.153005 4.397793 2.746472 13 C 4.713614 3.651871 6.322189 5.624615 4.136099 14 H 4.797961 3.996470 6.218146 5.571740 4.696655 15 H 5.202683 4.031945 7.118181 6.264965 4.378684 16 H 5.358754 4.279482 6.676670 6.164132 4.641200 17 C 4.879878 5.710260 3.671675 4.122901 6.685217 18 H 4.962806 5.675176 4.331417 4.453698 6.713894 19 H 5.358378 6.027869 3.983092 4.627557 6.958850 20 H 5.537648 6.524143 4.041694 4.618644 7.472881 21 H 1.097957 1.818518 3.556972 2.120945 2.410569 22 H 2.095007 3.513601 1.865474 1.102792 4.128768 6 7 8 9 10 6 H 0.000000 7 C 2.188770 0.000000 8 C 5.405292 5.182294 0.000000 9 O 2.748854 1.223270 6.264797 0.000000 10 O 6.172159 5.707489 1.212463 6.823790 0.000000 11 O 3.329519 1.394347 4.668745 2.274950 4.932787 12 O 5.825695 5.555182 1.378071 6.480171 2.277916 13 C 7.078930 6.486834 2.408827 7.334825 2.700654 14 H 7.083593 6.171585 2.664467 6.994194 2.638731 15 H 7.861608 7.381578 2.738111 8.296175 2.761153 16 H 7.356130 6.797048 3.254275 7.515670 3.745629 17 C 4.577555 2.416549 5.651737 2.671349 5.765447 18 H 5.326416 3.268842 5.375644 3.718777 5.277462 19 H 4.800959 2.650853 5.925667 2.565365 6.169817 20 H 4.826084 2.750500 6.582070 2.752227 6.660371 21 H 4.157404 4.459775 2.641126 5.670925 2.893586 22 H 2.440346 2.724823 4.412997 3.834069 4.769283 11 12 13 14 15 11 O 0.000000 12 O 5.166714 0.000000 13 C 5.899510 1.456454 0.000000 14 H 5.398354 2.100559 1.095400 0.000000 15 H 6.746608 2.091730 1.094327 1.803254 0.000000 16 H 6.352725 1.998407 1.096538 1.816628 1.818447 17 C 1.449411 6.012013 6.465357 5.776550 7.349646 18 H 2.000707 5.799649 6.074340 5.265610 6.879162 19 H 2.092092 6.037996 6.411609 5.746954 7.382068 20 H 2.081941 7.030927 7.533231 6.842811 8.395825 21 H 4.150793 3.868076 5.033229 5.095754 5.323669 22 H 2.819191 5.347533 6.512195 6.366600 7.096124 16 17 18 19 20 16 H 0.000000 17 C 6.855629 0.000000 18 H 6.567293 1.094093 0.000000 19 H 6.631251 1.094676 1.815473 0.000000 20 H 7.942481 1.093981 1.814828 1.799321 0.000000 21 H 5.827572 5.453628 5.380858 6.071229 6.047834 22 H 7.131170 4.191849 4.516723 4.887779 4.455466 21 22 21 H 0.000000 22 H 2.409285 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457103 1.696936 0.427262 2 6 0 -1.742428 1.458280 -0.129209 3 6 0 2.011719 1.339224 -0.549530 4 6 0 0.875518 1.654952 0.274814 5 1 0 -2.234365 2.271524 -0.627521 6 1 0 2.418628 2.131972 -1.138380 7 6 0 2.684420 0.083795 -0.413780 8 6 0 -2.453958 0.241661 0.240683 9 8 0 3.652076 -0.322725 -1.042089 10 8 0 -2.740023 -0.177035 1.342013 11 8 0 2.105849 -0.700668 0.583253 12 8 0 -2.826626 -0.393902 -0.923903 13 6 0 -3.557636 -1.644498 -0.772601 14 1 0 -2.985120 -2.340021 -0.149404 15 1 0 -4.537558 -1.440589 -0.330192 16 1 0 -3.635497 -1.992308 -1.809598 17 6 0 2.702139 -2.003069 0.804574 18 1 0 2.010028 -2.470491 1.511355 19 1 0 2.757918 -2.551951 -0.140906 20 1 0 3.700288 -1.871420 1.232547 21 1 0 -0.898137 2.054481 1.367028 22 1 0 1.497578 1.999760 1.117606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4198496 0.4170956 0.3705033 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 398.9340543836 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997830 -0.065306 -0.000390 0.008358 Ang= -7.55 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) = -0.258702244009E-01 A.U. after 30 cycles NFock= 29 Conv=0.31D-08 -V/T= 0.9993 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 -0.017669977 -0.024608505 0.022747562 2 6 -0.032825874 0.004025935 0.017859944 3 6 0.026595768 -0.021601953 -0.002232907 4 6 0.013363727 0.008301859 -0.001330925 5 1 0.008035736 0.000474557 0.012715212 6 1 -0.007401669 0.001026972 0.002894930 7 6 -0.003192885 0.004820892 0.023614811 8 6 0.020397365 -0.014836503 -0.017248732 9 8 0.004555494 0.001274486 -0.007070209 10 8 -0.002389850 0.000469976 0.006219909 11 8 0.001812422 -0.001015021 -0.004175514 12 8 -0.001837008 0.003631252 -0.000875297 13 6 -0.000130744 -0.000332098 -0.001465654 14 1 -0.000231947 -0.000265234 0.000022992 15 1 -0.000084862 0.000213919 0.000099286 16 1 -0.000372684 0.000109064 0.000398954 17 6 0.000626618 0.001201101 0.000109709 18 1 -0.000255113 0.000012313 0.000268697 19 1 -0.000294845 -0.000075627 0.000193503 20 1 -0.000108494 -0.000112889 0.000272958 21 1 -0.005324932 0.012878463 -0.032725299 22 1 -0.003266248 0.024407039 -0.020293929 ------------------------------------------------------------------- Cartesian Forces: Max 0.032825874 RMS 0.011372568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031735402 RMS 0.008699650 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.52D-02 DEPred=-6.32D-02 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-01 DXNew= 8.4853D-01 2.3220D+00 Trust test= 7.16D-01 RLast= 7.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00539 0.00602 0.00677 Eigenvalues --- 0.00701 0.00978 0.00993 0.01081 0.01086 Eigenvalues --- 0.01697 0.01734 0.01972 0.02031 0.02856 Eigenvalues --- 0.09925 0.10245 0.10282 0.10888 0.10951 Eigenvalues --- 0.11703 0.15674 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.20323 0.21810 0.22045 0.23215 0.24989 Eigenvalues --- 0.24995 0.25000 0.25000 0.25103 0.25336 Eigenvalues --- 0.32144 0.32282 0.33156 0.34166 0.34172 Eigenvalues --- 0.34286 0.34296 0.34336 0.34340 0.35062 Eigenvalues --- 0.37734 0.37877 0.37991 0.42072 0.49350 Eigenvalues --- 0.50096 0.54319 1.01179 1.024131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29544491D-02 EMin= 2.28429600D-03 Quartic linear search produced a step of -0.09140. Iteration 1 RMS(Cart)= 0.28016833 RMS(Int)= 0.01637192 Iteration 2 RMS(Cart)= 0.04099079 RMS(Int)= 0.00084184 Iteration 3 RMS(Cart)= 0.00101841 RMS(Int)= 0.00072787 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00072787 Iteration 1 RMS(Cart)= 0.00070548 RMS(Int)= 0.00009894 Iteration 2 RMS(Cart)= 0.00011556 RMS(Int)= 0.00010550 Iteration 3 RMS(Cart)= 0.00001892 RMS(Int)= 0.00010773 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00010812 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00010818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68493 0.01556 0.04506 -0.05721 -0.01444 2.67049 R2 2.53595 -0.01341 -0.00775 0.00227 -0.00816 2.52780 R3 2.07484 0.03174 -0.00599 0.08387 0.07787 2.15271 R4 7.14218 -0.02314 0.00000 0.00000 0.00000 7.14218 R5 2.02799 0.01122 0.00157 0.01934 0.02091 2.04890 R6 2.75359 0.02232 -0.00136 0.05082 0.04946 2.80305 R7 2.71896 0.01976 0.03535 -0.01449 0.01858 2.73754 R8 2.01836 0.00568 0.00115 0.00564 0.00679 2.02514 R9 2.70373 -0.01017 -0.00266 -0.03460 -0.03726 2.66647 R10 2.08398 0.02392 -0.00675 0.06869 0.06194 2.14591 R11 2.31165 -0.00717 -0.00156 -0.00153 -0.00309 2.30856 R12 2.63493 0.00359 -0.00219 0.01215 0.00996 2.64489 R13 2.29122 -0.00653 -0.00059 -0.00361 -0.00420 2.28702 R14 2.60418 -0.00440 -0.00051 -0.00649 -0.00700 2.59718 R15 2.73899 -0.00119 0.00037 -0.00381 -0.00344 2.73555 R16 2.75230 0.00006 -0.00045 0.00142 0.00096 2.75326 R17 2.07001 0.00025 -0.00005 0.00079 0.00073 2.07074 R18 2.06798 -0.00002 0.00001 -0.00005 -0.00004 2.06794 R19 2.07216 0.00018 -0.00010 0.00071 0.00061 2.07277 R20 2.06754 -0.00037 0.00010 -0.00123 -0.00113 2.06640 R21 2.06864 0.00015 -0.00007 0.00051 0.00044 2.06908 R22 2.06732 0.00003 -0.00004 0.00014 0.00011 2.06743 A1 2.58413 -0.00627 -0.01634 0.04867 0.02953 2.61365 A2 1.59734 0.01727 -0.00116 0.07203 0.07177 1.66912 A3 2.10170 -0.01101 0.01750 -0.12097 -0.10250 1.99920 A4 2.05925 0.00699 0.00278 0.02225 0.02473 2.08398 A5 2.07438 -0.00173 0.00650 -0.02920 -0.02301 2.05137 A6 2.12557 -0.00493 -0.00945 0.01685 0.00706 2.13263 A7 2.04188 0.00093 0.00307 -0.00456 -0.00198 2.03990 A8 2.10537 0.00603 0.00456 0.00250 0.00657 2.11194 A9 2.12288 -0.00663 -0.00847 0.01180 0.00284 2.12571 A10 2.59853 -0.02197 -0.01614 -0.00715 -0.02609 2.57244 A11 2.05279 -0.00952 0.01947 -0.12927 -0.10873 1.94407 A12 1.63186 0.03149 -0.00333 0.13651 0.13420 1.76606 A13 2.23292 0.00730 -0.00227 0.02870 0.02642 2.25934 A14 1.94595 -0.00413 -0.00115 -0.01065 -0.01181 1.93414 A15 2.10429 -0.00318 0.00342 -0.01812 -0.01472 2.08957 A16 2.25766 -0.00055 0.00003 -0.00136 -0.00160 2.25606 A17 1.87821 -0.00080 -0.00056 -0.00220 -0.00303 1.87519 A18 2.14666 0.00139 0.00050 0.00503 0.00527 2.15192 A19 2.03088 -0.00203 0.00037 -0.00757 -0.00720 2.02368 A20 2.03080 -0.00170 -0.00018 -0.00563 -0.00581 2.02499 A21 1.91982 0.00011 -0.00001 0.00076 0.00075 1.92057 A22 1.90863 -0.00018 -0.00002 -0.00038 -0.00040 1.90823 A23 1.78212 -0.00082 0.00000 -0.00467 -0.00467 1.77744 A24 1.93513 0.00035 -0.00004 0.00236 0.00233 1.93745 A25 1.95384 0.00006 0.00013 -0.00065 -0.00052 1.95332 A26 1.95826 0.00039 -0.00006 0.00203 0.00196 1.96022 A27 1.79495 0.00023 -0.00033 0.00276 0.00243 1.79738 A28 1.91732 -0.00003 0.00011 -0.00078 -0.00068 1.91664 A29 1.90389 -0.00006 -0.00007 -0.00042 -0.00049 1.90340 A30 1.95624 0.00013 0.00004 0.00093 0.00097 1.95721 A31 1.95613 0.00011 0.00001 0.00088 0.00089 1.95702 A32 1.93022 -0.00034 0.00020 -0.00301 -0.00282 1.92740 D1 -1.63066 0.00449 -0.00115 0.18124 0.17927 -1.45139 D2 1.74018 0.00359 0.00098 0.13235 0.13231 1.87249 D3 1.51875 0.00716 -0.00121 0.23814 0.23794 1.75669 D4 -1.39360 0.00625 0.00092 0.18925 0.19099 -1.20261 D5 -0.00551 0.00245 -0.00014 0.05552 0.05372 0.04821 D6 3.13993 -0.00003 -0.00003 0.00079 0.00075 3.14067 D7 3.12702 -0.00057 -0.00018 -0.00978 -0.00997 3.11705 D8 -0.01072 -0.00305 -0.00008 -0.06452 -0.06295 -0.07367 D9 0.95656 0.00017 0.00194 -0.01658 -0.01469 0.94188 D10 -2.22360 0.00163 0.00110 0.02714 0.02813 -2.19547 D11 -1.94670 -0.00242 0.00242 -0.06782 -0.06530 -2.01200 D12 1.15632 -0.00095 0.00158 -0.02410 -0.02248 1.13384 D13 1.63421 0.00334 0.00199 0.12681 0.12788 1.76209 D14 -1.51080 0.00552 0.00195 0.17514 0.17793 -1.33287 D15 -1.67759 0.00475 -0.00378 0.19081 0.18619 -1.49139 D16 1.46059 0.00693 -0.00382 0.23914 0.23624 1.69683 D17 3.13690 -0.00067 0.00232 -0.02698 -0.02460 3.11230 D18 -0.01343 -0.00140 0.00292 -0.03693 -0.03403 -0.04745 D19 -0.18289 0.00163 -0.00222 0.03836 0.03615 -0.14674 D20 2.94996 0.00089 -0.00162 0.02841 0.02673 2.97669 D21 3.13521 0.00043 -0.00046 0.00732 0.00677 -3.14120 D22 -0.01439 -0.00019 0.00008 -0.00153 -0.00137 -0.01576 D23 3.14123 -0.00166 0.00067 -0.04146 -0.04086 3.10037 D24 -0.03592 -0.00036 -0.00012 -0.00132 -0.00137 -0.03729 D25 -3.01018 -0.00002 -0.00005 -0.00018 -0.00023 -3.01040 D26 -0.92463 0.00024 -0.00013 0.00203 0.00190 -0.92273 D27 1.19377 -0.00024 0.00013 -0.00244 -0.00230 1.19147 D28 -0.96262 -0.00025 0.00009 -0.00254 -0.00245 -0.96506 D29 1.16648 0.00013 0.00002 0.00064 0.00067 1.16715 D30 -3.03960 0.00007 -0.00006 0.00037 0.00031 -3.03928 Item Value Threshold Converged? Maximum Force 0.031735 0.000450 NO RMS Force 0.008300 0.000300 NO Maximum Displacement 0.816114 0.001800 NO RMS Displacement 0.299917 0.001200 NO Predicted change in Energy=-1.572241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070672 1.804903 0.091689 2 6 0 1.394514 1.566397 0.524795 3 6 0 -2.307315 0.936589 0.954069 4 6 0 -1.243085 1.586463 0.216746 5 1 0 1.790762 2.130946 1.361352 6 1 0 -2.857458 1.542494 1.645932 7 6 0 -2.684496 -0.392325 0.666412 8 6 0 2.256464 0.721705 -0.337611 9 8 0 -3.530286 -1.092419 1.202043 10 8 0 2.519190 0.844416 -1.512600 11 8 0 -1.948686 -0.895792 -0.412491 12 8 0 2.746603 -0.298058 0.442603 13 6 0 3.582112 -1.278649 -0.237918 14 1 0 3.042730 -1.703484 -1.091929 15 1 0 4.512461 -0.800819 -0.559844 16 1 0 3.747085 -2.021019 0.552509 17 6 0 -2.248483 -2.256963 -0.803458 18 1 0 -1.477968 -2.473951 -1.548410 19 1 0 -2.178297 -2.917219 0.067153 20 1 0 -3.255456 -2.292644 -1.229660 21 1 0 0.359255 2.459740 -0.794656 22 1 0 -1.835359 2.169943 -0.556739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413161 0.000000 3 C 2.674414 3.779480 0.000000 4 C 1.337652 2.655602 1.448643 0.000000 5 H 2.162651 1.084230 4.287960 3.287980 0.000000 6 H 3.325428 4.397361 1.071658 2.156550 4.693955 7 C 3.570583 4.527136 1.411037 2.489069 5.184378 8 C 2.476955 1.483310 4.747915 3.647186 2.255951 9 O 4.753342 5.637519 2.382021 3.657664 6.223264 10 O 3.080831 2.436624 5.421080 4.206660 3.231929 11 O 3.409657 4.256509 2.313812 2.656201 5.127488 12 O 3.421432 2.304582 5.227623 4.418149 2.767272 13 C 4.684779 3.669006 6.404176 5.630108 4.170364 14 H 4.747932 4.002816 6.307065 5.559190 4.721108 15 H 5.190739 4.062234 7.198601 6.279213 4.437778 16 H 5.325979 4.290095 6.750145 6.166722 4.660498 17 C 4.762198 5.445528 3.645702 4.101655 6.344735 18 H 4.837024 5.373430 4.310685 4.433724 6.352668 19 H 5.230382 5.751280 3.956653 4.602190 6.550752 20 H 5.440495 6.292260 4.011931 4.603173 7.193456 21 H 1.139166 1.900203 3.533925 2.086395 2.608771 22 H 2.046134 3.459199 2.006600 1.135569 4.102359 6 7 8 9 10 6 H 0.000000 7 C 2.175523 0.000000 8 C 5.546201 5.163547 0.000000 9 O 2.755449 1.221636 6.256841 0.000000 10 O 6.274710 5.775463 1.210240 6.907733 0.000000 11 O 3.317863 1.399617 4.506128 2.268665 4.919398 12 O 6.020061 5.436526 1.374368 6.372370 2.275913 13 C 7.278448 6.393259 2.401811 7.259089 2.694814 14 H 7.269420 6.132863 2.658712 6.988579 2.634929 15 H 8.041907 7.312096 2.730748 8.238631 2.754572 16 H 7.583811 6.635575 3.246044 7.365074 3.739401 17 C 4.561386 2.414022 5.420704 2.649758 5.731680 18 H 5.314005 3.270216 5.062039 3.699409 5.195202 19 H 4.779418 2.643944 5.750888 2.538847 6.221889 20 H 4.809960 2.744503 6.345339 2.725665 6.577822 21 H 4.140659 4.419662 2.613246 5.633221 2.791063 22 H 2.508015 2.963502 4.346082 4.075426 4.651106 11 12 13 14 15 11 O 0.000000 12 O 4.809804 0.000000 13 C 5.546781 1.456963 0.000000 14 H 5.101787 2.101833 1.095789 0.000000 15 H 6.463524 2.091870 1.094306 1.805001 0.000000 16 H 5.885505 1.995404 1.096861 1.816899 1.819894 17 C 1.447591 5.508255 5.939089 5.327897 6.920265 18 H 2.000618 5.152247 5.361954 4.608547 6.297768 19 H 2.090202 5.590672 5.996690 5.484136 7.045461 20 H 2.080050 6.542137 6.983128 6.327181 7.938182 21 H 4.090506 3.851713 4.967123 4.962040 5.285404 22 H 3.071218 5.299442 6.429885 6.251848 7.008584 16 17 18 19 20 16 H 0.000000 17 C 6.151517 0.000000 18 H 5.649796 1.093494 0.000000 19 H 6.012396 1.094910 1.815762 0.000000 20 H 7.230871 1.094036 1.814921 1.797802 0.000000 21 H 5.776629 5.389589 5.318350 6.007793 5.986695 22 H 7.068116 4.452981 4.762026 5.136736 4.731192 21 22 21 H 0.000000 22 H 2.226414 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395791 1.742626 0.251632 2 6 0 -1.606340 1.447312 -0.414990 3 6 0 2.171920 1.355154 -0.388065 4 6 0 0.940930 1.709169 0.288621 5 1 0 -1.971686 2.123661 -1.179601 6 1 0 2.711334 2.151519 -0.860598 7 6 0 2.697836 0.048504 -0.303782 8 6 0 -2.438751 0.347315 0.130269 9 8 0 3.696338 -0.421645 -0.827563 10 8 0 -2.861922 0.191403 1.253345 11 8 0 1.912784 -0.750509 0.535385 12 8 0 -2.674624 -0.537615 -0.894499 13 6 0 -3.438618 -1.728664 -0.547429 14 1 0 -2.955144 -2.256327 0.282377 15 1 0 -4.461188 -1.439717 -0.285961 16 1 0 -3.394095 -2.304287 -1.480049 17 6 0 2.354427 -2.118980 0.701996 18 1 0 1.535903 -2.574296 1.266296 19 1 0 2.490204 -2.587152 -0.278416 20 1 0 3.294410 -2.125331 1.261734 21 1 0 -0.884902 2.160573 1.191733 22 1 0 1.340877 2.183660 1.239629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4171457 0.4416246 0.3771934 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 400.7152039791 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999381 0.029536 0.013126 0.013862 Ang= 4.03 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) = -0.533318214946E-01 A.U. after 21 cycles NFock= 20 Conv=0.52D-08 -V/T= 0.9986 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 0.059550432 -0.013648466 -0.009884218 2 6 -0.040110134 0.006066629 0.012784667 3 6 0.054350016 0.010158188 -0.019227906 4 6 -0.066318459 0.008389603 0.020180137 5 1 0.002667498 -0.013952176 0.011794507 6 1 -0.012728526 0.004954935 -0.006596924 7 6 -0.003118031 -0.020424991 0.020603380 8 6 0.009783987 0.006557083 -0.010550076 9 8 0.002923268 0.001920504 -0.005483145 10 8 -0.001474728 -0.000766790 0.003282268 11 8 0.000699191 0.000178321 -0.002497225 12 8 -0.001863233 0.004143069 0.000324616 13 6 -0.000183688 -0.000429276 -0.000847829 14 1 0.000027997 0.000053146 0.000154885 15 1 -0.000072404 0.000044326 0.000059813 16 1 -0.000026111 0.000014456 0.000079248 17 6 0.000239012 0.000097374 -0.000208425 18 1 -0.000146640 0.000027207 0.000019880 19 1 -0.000192307 -0.000350108 0.000074268 20 1 -0.000222445 -0.000219909 -0.000021442 21 1 -0.004114115 -0.009741898 -0.021654939 22 1 0.000329420 0.016928770 0.007614462 ------------------------------------------------------------------- Cartesian Forces: Max 0.066318459 RMS 0.015870903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042885123 RMS 0.008470305 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.75D-02 DEPred=-1.57D-02 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 1.4270D+00 1.8100D+00 Trust test= 1.75D+00 RLast= 6.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -4.59876 0.00003 0.00230 0.00512 0.00579 Eigenvalues --- 0.00677 0.00704 0.00978 0.00993 0.01060 Eigenvalues --- 0.01097 0.01551 0.01635 0.01978 0.02031 Eigenvalues --- 0.02851 0.09697 0.10241 0.10296 0.10874 Eigenvalues --- 0.10976 0.12094 0.15792 0.15913 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.21210 0.21638 0.21890 0.23710 Eigenvalues --- 0.24818 0.24997 0.25000 0.25000 0.25042 Eigenvalues --- 0.25612 0.32160 0.32306 0.34001 0.34167 Eigenvalues --- 0.34174 0.34286 0.34297 0.34336 0.34339 Eigenvalues --- 0.35909 0.37418 0.37741 0.37878 0.40002 Eigenvalues --- 0.49403 0.50062 1.00864 1.022031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59916249D+00 EMin=-4.59875848D+00 I= 1 Eig= -4.60D+00 Dot1= 2.59D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.59D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.85D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11058230 RMS(Int)= 0.01687375 Iteration 2 RMS(Cart)= 0.02141328 RMS(Int)= 0.00023744 Iteration 3 RMS(Cart)= 0.00026894 RMS(Int)= 0.00008811 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008811 Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67049 -0.00611 0.00000 -0.14245 -0.14235 2.52814 R2 2.52780 0.04289 0.00000 0.34653 0.34664 2.87444 R3 2.15271 0.01021 0.00000 -0.14558 -0.14558 2.00713 R4 7.14218 -0.02132 0.00000 0.00000 0.00000 7.14218 R5 2.04890 0.00281 0.00000 -0.05680 -0.05680 1.99210 R6 2.80305 0.00248 0.00000 -0.13377 -0.13377 2.66928 R7 2.73754 -0.01769 0.00000 -0.25047 -0.25037 2.48717 R8 2.02514 0.00508 0.00000 -0.00565 -0.00565 2.01949 R9 2.66647 0.01508 0.00000 0.16290 0.16290 2.82937 R10 2.14591 0.00334 0.00000 -0.13772 -0.13772 2.00819 R11 2.30856 -0.00553 0.00000 0.01064 0.01064 2.31920 R12 2.64489 0.00232 0.00000 -0.00904 -0.00904 2.63585 R13 2.28702 -0.00358 0.00000 0.01802 0.01802 2.30504 R14 2.59718 -0.00372 0.00000 0.00507 0.00507 2.60224 R15 2.73555 0.00052 0.00000 0.01118 0.01118 2.74673 R16 2.75326 0.00033 0.00000 0.00161 0.00161 2.75487 R17 2.07074 -0.00016 0.00000 -0.00264 -0.00264 2.06810 R18 2.06794 -0.00006 0.00000 -0.00025 -0.00025 2.06769 R19 2.07277 0.00004 0.00000 -0.00093 -0.00093 2.07184 R20 2.06640 -0.00012 0.00000 0.00165 0.00165 2.06805 R21 2.06908 0.00026 0.00000 0.00064 0.00064 2.06972 R22 2.06743 0.00022 0.00000 0.00120 0.00120 2.06863 A1 2.61365 -0.01265 0.00000 -0.03906 -0.03900 2.57465 A2 1.66912 0.01486 0.00000 -0.02179 -0.02189 1.64722 A3 1.99920 -0.00245 0.00000 0.05998 0.05985 2.05905 A4 2.08398 0.00977 0.00000 0.01698 0.01695 2.10094 A5 2.05137 -0.00327 0.00000 -0.00891 -0.00893 2.04245 A6 2.13263 -0.00648 0.00000 -0.00980 -0.00980 2.12283 A7 2.03990 -0.00286 0.00000 -0.02478 -0.02478 2.01512 A8 2.11194 0.00906 0.00000 0.01893 0.01893 2.13087 A9 2.12571 -0.00605 0.00000 0.00535 0.00535 2.13106 A10 2.57244 -0.01845 0.00000 0.02979 0.02989 2.60233 A11 1.94407 0.00545 0.00000 0.10254 0.10248 2.04655 A12 1.76606 0.01287 0.00000 -0.13260 -0.13265 1.63341 A13 2.25934 0.00416 0.00000 -0.02264 -0.02266 2.23667 A14 1.93414 -0.00224 0.00000 0.01312 0.01309 1.94723 A15 2.08957 -0.00196 0.00000 0.00931 0.00928 2.09886 A16 2.25606 0.00155 0.00000 0.01387 0.01387 2.26993 A17 1.87519 -0.00328 0.00000 -0.01602 -0.01603 1.85916 A18 2.15192 0.00173 0.00000 0.00217 0.00217 2.15409 A19 2.02368 -0.00010 0.00000 0.01308 0.01308 2.03675 A20 2.02499 -0.00090 0.00000 0.00555 0.00555 2.03054 A21 1.92057 -0.00002 0.00000 -0.00086 -0.00086 1.91970 A22 1.90823 -0.00010 0.00000 0.00057 0.00057 1.90880 A23 1.77744 -0.00010 0.00000 0.00496 0.00496 1.78240 A24 1.93745 0.00010 0.00000 -0.00176 -0.00176 1.93570 A25 1.95332 0.00004 0.00000 -0.00009 -0.00009 1.95322 A26 1.96022 0.00006 0.00000 -0.00227 -0.00228 1.95795 A27 1.79738 -0.00002 0.00000 -0.00172 -0.00172 1.79567 A28 1.91664 0.00039 0.00000 0.00279 0.00279 1.91943 A29 1.90340 0.00018 0.00000 0.00165 0.00165 1.90504 A30 1.95721 -0.00004 0.00000 -0.00115 -0.00115 1.95606 A31 1.95702 -0.00012 0.00000 -0.00156 -0.00156 1.95546 A32 1.92740 -0.00034 0.00000 0.00011 0.00010 1.92751 D1 -1.45139 0.01091 0.00000 0.04488 0.04505 -1.40633 D2 1.87249 0.01151 0.00000 0.05622 0.05649 1.92898 D3 1.75669 0.01690 0.00000 0.06530 0.06503 1.82172 D4 -1.20261 0.01750 0.00000 0.07664 0.07647 -1.12615 D5 0.04821 0.00427 0.00000 0.01427 0.01461 0.06282 D6 3.14067 0.00012 0.00000 0.00093 0.00098 -3.14153 D7 3.11705 -0.00210 0.00000 -0.01024 -0.01030 3.10676 D8 -0.07367 -0.00624 0.00000 -0.02359 -0.02392 -0.09759 D9 0.94188 -0.00028 0.00000 -0.00261 -0.00255 0.93932 D10 -2.19547 0.00031 0.00000 -0.00860 -0.00856 -2.20403 D11 -2.01200 -0.00149 0.00000 0.00609 0.00605 -2.00595 D12 1.13384 -0.00090 0.00000 0.00010 0.00005 1.13389 D13 1.76209 0.01133 0.00000 0.05684 0.05698 1.81907 D14 -1.33287 0.01528 0.00000 0.06641 0.06624 -1.26663 D15 -1.49139 0.01226 0.00000 0.05222 0.05238 -1.43901 D16 1.69683 0.01621 0.00000 0.06179 0.06164 1.75847 D17 3.11230 0.00088 0.00000 0.01025 0.01022 3.12252 D18 -0.04745 -0.00188 0.00000 -0.00334 -0.00329 -0.05074 D19 -0.14674 0.00213 0.00000 0.00353 0.00347 -0.14327 D20 2.97669 -0.00063 0.00000 -0.01007 -0.01004 2.96665 D21 -3.14120 0.00145 0.00000 0.00711 0.00721 -3.13399 D22 -0.01576 -0.00094 0.00000 -0.00537 -0.00547 -0.02122 D23 3.10037 -0.00087 0.00000 0.00569 0.00567 3.10604 D24 -0.03729 -0.00033 0.00000 0.00011 0.00012 -0.03717 D25 -3.01040 -0.00009 0.00000 -0.00049 -0.00049 -3.01089 D26 -0.92273 0.00004 0.00000 -0.00145 -0.00145 -0.92418 D27 1.19147 -0.00003 0.00000 0.00145 0.00146 1.19293 D28 -0.96506 -0.00004 0.00000 0.00144 0.00144 -0.96362 D29 1.16715 0.00000 0.00000 -0.00092 -0.00093 1.16622 D30 -3.03928 -0.00003 0.00000 -0.00071 -0.00071 -3.03999 Item Value Threshold Converged? Maximum Force 0.047058 0.000450 NO RMS Force 0.008128 0.000300 NO Maximum Displacement 0.338891 0.001800 NO RMS Displacement 0.110771 0.001200 NO Predicted change in Energy=-8.536039D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200990 1.825585 0.097537 2 6 0 1.432827 1.544993 0.537591 3 6 0 -2.294994 1.022682 0.876724 4 6 0 -1.295506 1.591189 0.236347 5 1 0 1.813512 2.022414 1.396909 6 1 0 -2.861998 1.669920 1.510480 7 6 0 -2.704113 -0.393697 0.615539 8 6 0 2.263117 0.787814 -0.318280 9 8 0 -3.599210 -1.036240 1.156024 10 8 0 2.576766 0.981608 -1.481001 11 8 0 -1.946572 -0.966122 -0.406234 12 8 0 2.704113 -0.289948 0.416712 13 6 0 3.550913 -1.247723 -0.283877 14 1 0 3.042318 -1.609205 -1.182961 15 1 0 4.502919 -0.772160 -0.538330 16 1 0 3.670876 -2.039721 0.464703 17 6 0 -2.258806 -2.341211 -0.758819 18 1 0 -1.461605 -2.599714 -1.462581 19 1 0 -2.237434 -2.971213 0.136843 20 1 0 -3.247568 -2.376181 -1.227256 21 1 0 0.538589 2.423476 -0.712814 22 1 0 -1.934174 2.113710 -0.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337834 0.000000 3 C 2.735274 3.779480 0.000000 4 C 1.521088 2.745301 1.316153 0.000000 5 H 2.080225 1.054172 4.260267 3.346468 0.000000 6 H 3.376764 4.405410 1.068670 2.020770 4.690154 7 C 3.692311 4.569340 1.497239 2.463277 5.182381 8 C 2.345685 1.412521 4.718005 3.690097 2.160614 9 O 4.873598 5.689167 2.453191 3.613343 6.221813 10 O 2.974624 2.387617 5.412448 4.279645 3.154077 11 O 3.558010 4.314724 2.392220 2.715996 5.130390 12 O 3.292868 2.235574 5.188996 4.423591 2.664766 13 C 4.562091 3.600050 6.377802 5.640729 4.066620 14 H 4.637952 3.936969 6.297303 5.574376 4.621077 15 H 5.065490 3.994029 7.171851 6.309300 4.334478 16 H 5.207255 4.226624 6.718607 6.156346 4.562866 17 C 4.913871 5.514655 3.740600 4.169181 6.346035 18 H 4.978098 5.436637 4.391883 4.525220 6.345640 19 H 5.381145 5.833312 4.062257 4.659682 6.552422 20 H 5.594861 6.355815 4.109306 4.657543 7.200584 21 H 1.062128 1.770566 3.538085 2.226547 2.497441 22 H 2.218940 3.550027 1.742587 1.062689 4.171693 6 7 8 9 10 6 H 0.000000 7 C 2.254853 0.000000 8 C 5.512646 5.190507 0.000000 9 O 2.827087 1.227267 6.314082 0.000000 10 O 6.245228 5.845907 1.219775 7.012011 0.000000 11 O 3.385338 1.394833 4.561306 2.275254 5.040770 12 O 6.001583 5.412874 1.377049 6.390260 2.287878 13 C 7.270335 6.376806 2.408945 7.296732 2.711454 14 H 7.271054 6.142762 2.664682 7.064633 2.649128 15 H 8.025171 7.308622 2.738367 8.281610 2.770270 16 H 7.585085 6.585790 3.254198 7.371503 3.756497 17 C 4.647874 2.424865 5.516581 2.676987 5.911466 18 H 5.387946 3.275503 5.163170 3.724366 5.397652 19 H 4.880273 2.662804 5.881529 2.576293 6.435739 20 H 4.900489 2.760703 6.419093 2.756650 6.727704 21 H 4.132175 4.496232 2.409366 5.708202 2.612138 22 H 2.199081 2.824870 4.403234 3.901330 4.767387 11 12 13 14 15 11 O 0.000000 12 O 4.771093 0.000000 13 C 5.506052 1.457815 0.000000 14 H 5.089782 2.100898 1.094390 0.000000 15 H 6.453759 2.092924 1.094176 1.802651 0.000000 16 H 5.785056 1.999659 1.096369 1.815275 1.817988 17 C 1.453505 5.497283 5.930777 5.368207 6.944887 18 H 2.004916 5.120544 5.323773 4.620023 6.306325 19 H 2.097599 5.629068 6.054121 5.610056 7.122082 20 H 2.086848 6.517477 6.955769 6.336630 7.944655 21 H 4.214189 3.650753 4.768206 4.769929 5.094943 22 H 3.079976 5.292801 6.434883 6.260001 7.055171 16 17 18 19 20 16 H 0.000000 17 C 6.062098 0.000000 18 H 5.510933 1.094365 0.000000 19 H 5.990267 1.095249 1.816062 0.000000 20 H 7.130273 1.094672 1.815216 1.798666 0.000000 21 H 5.578342 5.525376 5.458514 6.126246 6.134847 22 H 7.033770 4.478582 4.847596 5.125762 4.744950 21 22 21 H 0.000000 22 H 2.507719 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554659 1.724996 0.219543 2 6 0 -1.661567 1.380166 -0.448025 3 6 0 2.114740 1.446249 -0.308025 4 6 0 0.965638 1.728145 0.268481 5 1 0 -2.006873 1.971769 -1.249305 6 1 0 2.642280 2.282259 -0.714037 7 6 0 2.713283 0.074685 -0.260235 8 6 0 -2.456186 0.355694 0.112560 9 8 0 3.759987 -0.313901 -0.769741 10 8 0 -2.936710 0.257178 1.229360 11 8 0 1.939662 -0.795914 0.507310 12 8 0 -2.623364 -0.593019 -0.871441 13 6 0 -3.382638 -1.781380 -0.501945 14 1 0 -2.935756 -2.251868 0.379319 15 1 0 -4.423045 -1.502108 -0.310159 16 1 0 -3.280184 -2.407370 -1.396184 17 6 0 2.425479 -2.159691 0.636818 18 1 0 1.600910 -2.664846 1.149204 19 1 0 2.616141 -2.584678 -0.354445 20 1 0 3.342119 -2.159075 1.235214 21 1 0 -1.081184 2.088577 1.067302 22 1 0 1.424451 2.179410 1.114151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163049 0.4385455 0.3708956 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 400.4367617752 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000640 0.002189 -0.008183 Ang= 0.97 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) = -0.214509783636E-01 A.U. after 19 cycles NFock= 18 Conv=0.97D-08 -V/T= 0.9994 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 -0.106292591 -0.033373671 -0.014896324 2 6 -0.014814160 0.014693398 0.069368809 3 6 -0.026169197 -0.096326319 0.028567239 4 6 0.127380105 0.058202808 -0.012275916 5 1 0.007709158 -0.014984233 0.034141115 6 1 -0.028845068 0.004606697 -0.005102793 7 6 -0.002691841 -0.013419298 0.037134396 8 6 0.047863902 -0.009432480 -0.049051855 9 8 0.018829990 0.017106772 -0.014515436 10 8 -0.001080133 -0.008148905 0.008291112 11 8 -0.003737313 0.010565257 0.006649574 12 8 0.004251283 -0.004430653 -0.002800629 13 6 -0.001172606 0.001033324 0.000405829 14 1 -0.000064899 0.000170982 -0.000089098 15 1 -0.000256362 0.000199677 0.000098883 16 1 -0.000043469 0.000424088 -0.000102275 17 6 -0.002725173 0.001252884 0.001865656 18 1 0.000382930 0.001009450 0.000203220 19 1 0.000157919 0.000080835 0.000124655 20 1 0.000073771 0.000083485 -0.000026736 21 1 -0.019853805 0.009356477 -0.060745891 22 1 0.001097560 0.061329424 -0.027243536 ------------------------------------------------------------------- Cartesian Forces: Max 0.127380105 RMS 0.031863529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.103535851 RMS 0.023715460 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77273. Iteration 1 RMS(Cart)= 0.08598885 RMS(Int)= 0.00703344 Iteration 2 RMS(Cart)= 0.01448520 RMS(Int)= 0.00005899 Iteration 3 RMS(Cart)= 0.00008153 RMS(Int)= 0.00001564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52814 0.07356 0.11000 0.00000 0.10998 2.63812 R2 2.87444 -0.07560 -0.26786 0.00000 -0.26789 2.60655 R3 2.00713 0.04530 0.11250 0.00000 0.11250 2.11963 R4 7.14218 -0.01226 0.00000 0.00000 0.00000 7.14218 R5 1.99210 0.02383 0.04389 0.00000 0.04389 2.03599 R6 2.66928 0.06612 0.10337 0.00000 0.10337 2.77265 R7 2.48717 0.10354 0.19347 0.00000 0.19345 2.68062 R8 2.01949 0.01507 0.00436 0.00000 0.00436 2.02386 R9 2.82937 -0.02407 -0.12588 0.00000 -0.12588 2.70349 R10 2.00819 0.04666 0.10642 0.00000 0.10642 2.11461 R11 2.31920 -0.02908 -0.00822 0.00000 -0.00822 2.31098 R12 2.63585 -0.01497 0.00699 0.00000 0.00699 2.64284 R13 2.30504 -0.00948 -0.01392 0.00000 -0.01392 2.29112 R14 2.60224 0.00158 -0.00391 0.00000 -0.00391 2.59833 R15 2.74673 -0.00237 -0.00864 0.00000 -0.00864 2.73809 R16 2.75487 -0.00224 -0.00124 0.00000 -0.00124 2.75363 R17 2.06810 0.00005 0.00204 0.00000 0.00204 2.07014 R18 2.06769 -0.00016 0.00019 0.00000 0.00019 2.06788 R19 2.07184 -0.00038 0.00072 0.00000 0.00072 2.07256 R20 2.06805 -0.00009 -0.00127 0.00000 -0.00127 2.06678 R21 2.06972 0.00006 -0.00049 0.00000 -0.00049 2.06923 R22 2.06863 -0.00006 -0.00093 0.00000 -0.00093 2.06770 A1 2.57465 -0.03178 0.03014 0.00000 0.03013 2.60478 A2 1.64722 0.05287 0.01692 0.00000 0.01694 1.66416 A3 2.05905 -0.02147 -0.04625 0.00000 -0.04622 2.01282 A4 2.10094 0.00942 -0.01310 0.00000 -0.01309 2.08784 A5 2.04245 0.00216 0.00690 0.00000 0.00690 2.04935 A6 2.12283 -0.01115 0.00757 0.00000 0.00758 2.13040 A7 2.01512 0.00508 0.01915 0.00000 0.01915 2.03427 A8 2.13087 0.01424 -0.01463 0.00000 -0.01463 2.11624 A9 2.13106 -0.01899 -0.00413 0.00000 -0.00413 2.12693 A10 2.60233 -0.03473 -0.02309 0.00000 -0.02311 2.57921 A11 2.04655 -0.02078 -0.07919 0.00000 -0.07918 1.96737 A12 1.63341 0.05525 0.10250 0.00000 0.10251 1.73593 A13 2.23667 0.00267 0.01751 0.00000 0.01752 2.25419 A14 1.94723 -0.00787 -0.01012 0.00000 -0.01011 1.93712 A15 2.09886 0.00507 -0.00717 0.00000 -0.00717 2.09169 A16 2.26993 0.00516 -0.01072 0.00000 -0.01072 2.25922 A17 1.85916 0.00416 0.01239 0.00000 0.01239 1.87155 A18 2.15409 -0.00932 -0.00167 0.00000 -0.00167 2.15242 A19 2.03675 -0.00611 -0.01010 0.00000 -0.01010 2.02665 A20 2.03054 -0.00249 -0.00429 0.00000 -0.00429 2.02625 A21 1.91970 -0.00008 0.00067 0.00000 0.00067 1.92037 A22 1.90880 -0.00046 -0.00044 0.00000 -0.00044 1.90836 A23 1.78240 -0.00014 -0.00383 0.00000 -0.00383 1.77857 A24 1.93570 0.00013 0.00136 0.00000 0.00136 1.93705 A25 1.95322 0.00032 0.00007 0.00000 0.00007 1.95330 A26 1.95795 0.00019 0.00176 0.00000 0.00176 1.95971 A27 1.79567 -0.00180 0.00133 0.00000 0.00133 1.79699 A28 1.91943 0.00003 -0.00216 0.00000 -0.00216 1.91728 A29 1.90504 0.00025 -0.00127 0.00000 -0.00127 1.90377 A30 1.95606 0.00049 0.00089 0.00000 0.00089 1.95695 A31 1.95546 0.00052 0.00121 0.00000 0.00121 1.95667 A32 1.92751 0.00037 -0.00008 0.00000 -0.00008 1.92743 D1 -1.40633 0.01878 -0.03482 0.00000 -0.03485 -1.44118 D2 1.92898 0.01766 -0.04365 0.00000 -0.04370 1.88528 D3 1.82172 0.02470 -0.05025 0.00000 -0.05021 1.77152 D4 -1.12615 0.02359 -0.05909 0.00000 -0.05906 -1.18520 D5 0.06282 0.00605 -0.01129 0.00000 -0.01135 0.05147 D6 -3.14153 -0.00078 -0.00076 0.00000 -0.00077 3.14089 D7 3.10676 0.00086 0.00796 0.00000 0.00797 3.11472 D8 -0.09759 -0.00596 0.01848 0.00000 0.01854 -0.07904 D9 0.93932 -0.00024 0.00197 0.00000 0.00196 0.94129 D10 -2.20403 0.00147 0.00661 0.00000 0.00661 -2.19742 D11 -2.00595 -0.00384 -0.00467 0.00000 -0.00467 -2.01062 D12 1.13389 -0.00212 -0.00004 0.00000 -0.00003 1.13386 D13 1.81907 0.01823 -0.04403 0.00000 -0.04406 1.77502 D14 -1.26663 0.02510 -0.05119 0.00000 -0.05116 -1.31779 D15 -1.43901 0.02005 -0.04048 0.00000 -0.04051 -1.47952 D16 1.75847 0.02692 -0.04763 0.00000 -0.04761 1.71086 D17 3.12252 0.00059 -0.00790 0.00000 -0.00789 3.11463 D18 -0.05074 -0.00396 0.00254 0.00000 0.00253 -0.04821 D19 -0.14327 0.00432 -0.00268 0.00000 -0.00267 -0.14594 D20 2.96665 -0.00022 0.00776 0.00000 0.00775 2.97440 D21 -3.13399 0.00275 -0.00557 0.00000 -0.00559 -3.13958 D22 -0.02122 -0.00141 0.00423 0.00000 0.00424 -0.01698 D23 3.10604 -0.00091 -0.00438 0.00000 -0.00438 3.10166 D24 -0.03717 0.00068 -0.00010 0.00000 -0.00010 -0.03727 D25 -3.01089 0.00005 0.00038 0.00000 0.00038 -3.01052 D26 -0.92418 -0.00035 0.00112 0.00000 0.00112 -0.92306 D27 1.19293 0.00028 -0.00113 0.00000 -0.00113 1.19180 D28 -0.96362 0.00012 -0.00111 0.00000 -0.00111 -0.96474 D29 1.16622 -0.00008 0.00072 0.00000 0.00072 1.16694 D30 -3.03999 -0.00014 0.00055 0.00000 0.00055 -3.03944 Item Value Threshold Converged? Maximum Force 0.105729 0.000450 NO RMS Force 0.023812 0.000300 NO Maximum Displacement 0.259938 0.001800 NO RMS Displacement 0.085546 0.001200 NO Predicted change in Energy=-3.508834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100375 1.810041 0.093027 2 6 0 1.403384 1.561596 0.528168 3 6 0 -2.304962 0.956699 0.936506 4 6 0 -1.254843 1.587695 0.221453 5 1 0 1.796603 2.106429 1.370382 6 1 0 -2.859305 1.572199 1.615374 7 6 0 -2.688918 -0.392302 0.654598 8 6 0 2.257714 0.736672 -0.333436 9 8 0 -3.545796 -1.079636 1.192049 10 8 0 2.531632 0.875388 -1.506321 11 8 0 -1.947839 -0.911647 -0.411689 12 8 0 2.736771 -0.296452 0.437097 13 6 0 3.574569 -1.272085 -0.248133 14 1 0 3.041703 -1.682867 -1.112637 15 1 0 4.510032 -0.794463 -0.555100 16 1 0 3.729403 -2.025881 0.533325 17 6 0 -2.250095 -2.276231 -0.793740 18 1 0 -1.473354 -2.502692 -1.529643 19 1 0 -2.190728 -2.929654 0.082907 20 1 0 -3.253142 -2.311807 -1.229473 21 1 0 0.401035 2.451905 -0.776301 22 1 0 -1.859281 2.157351 -0.528428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396032 0.000000 3 C 2.687991 3.779480 0.000000 4 C 1.379329 2.675991 1.418523 0.000000 5 H 2.143985 1.077399 4.281701 3.301583 0.000000 6 H 3.336737 4.399164 1.070979 2.125453 4.692856 7 C 3.598031 4.536589 1.430628 2.482856 5.184197 8 C 2.447060 1.467222 4.741221 3.656528 2.234246 9 O 4.780444 5.649002 2.398256 3.647626 6.222864 10 O 3.056550 2.425484 5.419101 4.222556 3.214211 11 O 3.443472 4.269772 2.331498 2.669798 5.128879 12 O 3.392091 2.288790 5.219087 4.419220 2.743861 13 C 4.656814 3.653278 6.398417 5.632236 4.146699 14 H 4.722864 3.987841 6.305008 5.562076 4.698343 15 H 5.162226 4.046695 7.192746 6.285817 4.414221 16 H 5.298868 4.275557 6.743285 6.164245 4.638143 17 C 4.796737 5.461160 3.667233 4.117168 6.345621 18 H 4.869224 5.387824 4.329070 4.454812 6.351910 19 H 5.264406 5.769509 3.980631 4.615357 6.551224 20 H 5.475830 6.306805 4.034060 4.615680 7.195831 21 H 1.121658 1.870559 3.534370 2.117618 2.583643 22 H 2.084966 3.480848 1.945824 1.119006 4.119898 6 7 8 9 10 6 H 0.000000 7 C 2.193486 0.000000 8 C 5.538939 5.169135 0.000000 9 O 2.771769 1.222916 6.269514 0.000000 10 O 6.268390 5.790574 1.212407 6.930977 0.000000 11 O 3.333053 1.398530 4.517715 2.270168 4.945439 12 O 6.016332 5.430893 1.374977 6.376047 2.278632 13 C 7.277180 6.389070 2.403433 7.267102 2.698591 14 H 7.270446 6.134223 2.660069 7.005042 2.638149 15 H 8.038604 7.310949 2.732480 8.248043 2.758131 16 H 7.584726 6.624057 3.247898 7.365991 3.743283 17 C 4.580980 2.416494 5.441489 2.655945 5.771082 18 H 5.330733 3.271430 5.083823 3.705092 5.239454 19 H 4.802304 2.648241 5.779613 2.547346 6.269344 20 H 4.830503 2.748195 6.361260 2.732703 6.610481 21 H 4.138092 4.436755 2.566205 5.650103 2.749141 22 H 2.436870 2.930628 4.359587 4.035153 4.677587 11 12 13 14 15 11 O 0.000000 12 O 4.800466 0.000000 13 C 5.536574 1.457157 0.000000 14 H 5.097218 2.101620 1.095471 0.000000 15 H 6.460525 2.092110 1.094277 1.804467 0.000000 16 H 5.862221 1.996372 1.096749 1.816530 1.819462 17 C 1.448935 5.504845 5.935715 5.334501 6.924731 18 H 2.001595 5.143998 5.351467 4.607792 6.298309 19 H 2.091883 5.598166 6.007977 5.510185 7.061606 20 H 2.081595 6.535914 6.975793 6.327265 7.938764 21 H 4.118693 3.805451 4.921217 4.917579 5.241343 22 H 3.072494 5.298781 6.431666 6.253657 7.020118 16 17 18 19 20 16 H 0.000000 17 C 6.130104 0.000000 18 H 5.617105 1.093692 0.000000 19 H 6.005634 1.094987 1.815830 0.000000 20 H 7.207298 1.094181 1.814988 1.797998 0.000000 21 H 5.730944 5.420707 5.350597 6.034621 6.020907 22 H 7.061171 4.458675 4.781984 5.134317 4.733676 21 22 21 H 0.000000 22 H 2.292865 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431923 1.739464 0.244798 2 6 0 -1.619024 1.432595 -0.422679 3 6 0 2.159663 1.376427 -0.369358 4 6 0 0.946596 1.713347 0.284217 5 1 0 -1.980445 2.089968 -1.196000 6 1 0 2.696946 2.182157 -0.826656 7 6 0 2.701237 0.054440 -0.293567 8 6 0 -2.442353 0.349404 0.126472 9 8 0 3.710913 -0.397463 -0.814970 10 8 0 -2.878089 0.206234 1.248777 11 8 0 1.918126 -0.761296 0.529353 12 8 0 -2.662870 -0.549990 -0.889907 13 6 0 -3.425605 -1.740641 -0.537923 14 1 0 -2.949854 -2.255782 0.303710 15 1 0 -4.452490 -1.453596 -0.291844 16 1 0 -3.368119 -2.327687 -1.462548 17 6 0 2.369359 -2.129135 0.686891 18 1 0 1.549069 -2.595919 1.239521 19 1 0 2.517497 -2.587418 -0.296485 20 1 0 3.304247 -2.134094 1.255391 21 1 0 -0.930626 2.144789 1.164104 22 1 0 1.361439 2.182302 1.211666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4167300 0.4410458 0.3758283 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 400.6204729730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000025 0.000515 -0.001820 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000615 -0.001676 0.006364 Ang= -0.76 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) = -0.561761660200E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9986 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 0.015738275 -0.021563174 -0.009328878 2 6 -0.037268827 0.009294790 0.023074381 3 6 0.042662790 -0.012607555 -0.014042880 4 6 -0.020621819 0.019697876 0.015342854 5 1 0.003641615 -0.014661999 0.017008020 6 1 -0.016529696 0.004996385 -0.006969034 7 6 -0.001921017 -0.017316825 0.025970774 8 6 0.017291611 0.004332128 -0.018952054 9 8 0.006706145 0.005996565 -0.007927693 10 8 -0.001279824 -0.002529861 0.004553426 11 8 -0.000514251 0.002838821 -0.000047050 12 8 -0.000606447 0.002322582 -0.000282593 13 6 -0.000452682 -0.000094995 -0.000610631 14 1 0.000011085 0.000080244 0.000095718 15 1 -0.000117339 0.000092285 0.000068744 16 1 -0.000038581 0.000117622 0.000041389 17 6 -0.000451060 0.000309897 0.000302851 18 1 -0.000023591 0.000254161 0.000060512 19 1 -0.000106058 -0.000258367 0.000086171 20 1 -0.000158124 -0.000149601 -0.000034363 21 1 -0.007862654 -0.007368545 -0.029996015 22 1 0.001900448 0.026217565 0.001586351 ------------------------------------------------------------------- Cartesian Forces: Max 0.042662790 RMS 0.012582456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023048528 RMS 0.008345765 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00230 0.00512 0.00577 0.00677 Eigenvalues --- 0.00704 0.00978 0.00993 0.01063 0.01094 Eigenvalues --- 0.01563 0.01650 0.01976 0.02031 0.02851 Eigenvalues --- 0.09688 0.10239 0.10284 0.10874 0.10968 Eigenvalues --- 0.11230 0.15397 0.15878 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.20671 0.21588 0.21855 0.23488 0.24463 Eigenvalues --- 0.24892 0.24999 0.25000 0.25041 0.25443 Eigenvalues --- 0.31702 0.32161 0.32512 0.34167 0.34173 Eigenvalues --- 0.34285 0.34296 0.34336 0.34339 0.34699 Eigenvalues --- 0.36819 0.37735 0.37878 0.38715 0.46923 Eigenvalues --- 0.49447 0.54000 1.01626 1.022551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.79870710D-02 EMin= 2.61158003D-05 Quartic linear search produced a step of -0.02330. Iteration 1 RMS(Cart)= 0.26913057 RMS(Int)= 0.04142045 Iteration 2 RMS(Cart)= 0.16625497 RMS(Int)= 0.00736522 Iteration 3 RMS(Cart)= 0.01445417 RMS(Int)= 0.00104148 Iteration 4 RMS(Cart)= 0.00008937 RMS(Int)= 0.00104113 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104113 Iteration 1 RMS(Cart)= 0.00018088 RMS(Int)= 0.00002332 Iteration 2 RMS(Cart)= 0.00002927 RMS(Int)= 0.00002485 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00002536 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63812 0.01009 0.00075 -0.01467 -0.01338 2.62473 R2 2.60655 0.00879 -0.00184 0.20115 0.19995 2.80651 R3 2.11963 0.01692 0.00077 0.08238 0.08315 2.20277 R4 7.14218 -0.02305 0.00000 0.00000 0.00000 7.14218 R5 2.03599 0.00721 0.00030 0.01959 0.01989 2.05588 R6 2.77265 0.01505 0.00071 0.03508 0.03579 2.80844 R7 2.68062 0.00345 0.00133 -0.09548 -0.09363 2.58699 R8 2.02386 0.00701 0.00003 0.02400 0.02403 2.04789 R9 2.70349 0.00327 -0.00086 0.03668 0.03582 2.73931 R10 2.11461 0.01126 0.00073 0.04525 0.04598 2.16060 R11 2.31098 -0.01155 -0.00006 -0.01016 -0.01022 2.30075 R12 2.64284 -0.00206 0.00005 0.01000 0.01005 2.65289 R13 2.29112 -0.00498 -0.00010 -0.00315 -0.00325 2.28787 R14 2.59833 -0.00270 -0.00003 -0.01551 -0.01553 2.58280 R15 2.73809 -0.00010 -0.00006 0.00056 0.00050 2.73859 R16 2.75363 -0.00028 -0.00001 0.00193 0.00192 2.75555 R17 2.07014 -0.00011 0.00001 -0.00049 -0.00047 2.06967 R18 2.06788 -0.00008 0.00000 -0.00035 -0.00035 2.06753 R19 2.07256 -0.00006 0.00000 0.00040 0.00040 2.07296 R20 2.06678 -0.00011 -0.00001 -0.00123 -0.00124 2.06554 R21 2.06923 0.00022 0.00000 0.00156 0.00156 2.07078 R22 2.06770 0.00016 -0.00001 0.00120 0.00119 2.06890 A1 2.60478 -0.01283 0.00021 -0.00448 -0.00493 2.59984 A2 1.66416 0.02115 0.00012 0.15138 0.14967 1.81383 A3 2.01282 -0.00860 -0.00032 -0.15149 -0.15309 1.85973 A4 2.08784 0.01020 -0.00009 0.08471 0.08462 2.17246 A5 2.04935 -0.00273 0.00005 -0.04932 -0.04926 2.00009 A6 2.13040 -0.00738 0.00005 -0.03456 -0.03448 2.09592 A7 2.03427 -0.00157 0.00013 -0.02291 -0.02286 2.01141 A8 2.11624 0.01071 -0.00010 0.05426 0.05408 2.17032 A9 2.12693 -0.00897 -0.00003 -0.02911 -0.02922 2.09771 A10 2.57921 -0.01842 -0.00016 -0.07296 -0.07330 2.50591 A11 1.96737 -0.00213 -0.00054 -0.10557 -0.10709 1.86028 A12 1.73593 0.02040 0.00070 0.17612 0.17550 1.91143 A13 2.25419 0.00401 0.00012 0.04044 0.04018 2.29437 A14 1.93712 -0.00388 -0.00007 -0.02330 -0.02371 1.91341 A15 2.09169 -0.00020 -0.00005 -0.01804 -0.01841 2.07328 A16 2.25922 0.00269 -0.00007 0.01132 0.01117 2.27039 A17 1.87155 -0.00192 0.00008 -0.02187 -0.02185 1.84970 A18 2.15242 -0.00078 -0.00001 0.01050 0.01041 2.16283 A19 2.02665 -0.00147 -0.00007 -0.00725 -0.00732 2.01933 A20 2.02625 -0.00137 -0.00003 -0.01029 -0.01032 2.01593 A21 1.92037 -0.00002 0.00000 0.00052 0.00052 1.92090 A22 1.90836 -0.00020 0.00000 -0.00112 -0.00112 1.90723 A23 1.77857 -0.00013 -0.00003 -0.00458 -0.00460 1.77397 A24 1.93705 0.00010 0.00001 0.00251 0.00251 1.93957 A25 1.95330 0.00012 0.00000 0.00005 0.00005 1.95334 A26 1.95971 0.00010 0.00001 0.00199 0.00200 1.96171 A27 1.79699 -0.00043 0.00001 0.00098 0.00099 1.79798 A28 1.91728 0.00032 -0.00001 0.00220 0.00219 1.91946 A29 1.90377 0.00020 -0.00001 0.00105 0.00104 1.90481 A30 1.95695 0.00008 0.00001 0.00075 0.00075 1.95770 A31 1.95667 0.00002 0.00001 -0.00002 -0.00002 1.95665 A32 1.92743 -0.00017 0.00000 -0.00441 -0.00441 1.92302 D1 -1.44118 0.01324 -0.00024 0.23634 0.23357 -1.20761 D2 1.88528 0.01358 -0.00030 0.23558 0.23284 2.11813 D3 1.77152 0.01970 -0.00035 0.35401 0.35610 2.12762 D4 -1.18520 0.02004 -0.00041 0.35325 0.35538 -0.82982 D5 0.05147 0.00508 -0.00008 0.09130 0.08672 0.13819 D6 3.14089 0.00016 0.00000 0.00359 0.00304 -3.13925 D7 3.11472 -0.00156 0.00005 -0.03165 -0.03105 3.08367 D8 -0.07904 -0.00648 0.00013 -0.11936 -0.11473 -0.19377 D9 0.94129 -0.00035 0.00001 -0.01822 -0.01817 0.92312 D10 -2.19742 0.00060 0.00005 0.00335 0.00345 -2.19397 D11 -2.01062 -0.00200 -0.00003 -0.03241 -0.03250 -2.04311 D12 1.13386 -0.00105 0.00000 -0.01083 -0.01088 1.12298 D13 1.77502 0.01346 -0.00030 0.23700 0.23475 2.00976 D14 -1.31779 0.01827 -0.00035 0.32260 0.32411 -0.99368 D15 -1.47952 0.01459 -0.00028 0.25681 0.25467 -1.22485 D16 1.71086 0.01941 -0.00033 0.34241 0.34403 2.05489 D17 3.11463 0.00098 -0.00005 0.01657 0.01686 3.13149 D18 -0.04821 -0.00244 0.00002 -0.03437 -0.03462 -0.08283 D19 -0.14594 0.00275 -0.00002 0.03824 0.03849 -0.10745 D20 2.97440 -0.00068 0.00005 -0.01271 -0.01300 2.96141 D21 -3.13958 0.00185 -0.00004 0.02789 0.02712 -3.11246 D22 -0.01698 -0.00114 0.00003 -0.01683 -0.01606 -0.03305 D23 3.10166 -0.00096 -0.00003 -0.02545 -0.02546 3.07620 D24 -0.03727 -0.00009 0.00000 -0.00552 -0.00553 -0.04280 D25 -3.01052 -0.00006 0.00000 -0.00103 -0.00103 -3.01155 D26 -0.92306 -0.00006 0.00001 0.00140 0.00141 -0.92165 D27 1.19180 0.00005 -0.00001 -0.00200 -0.00201 1.18979 D28 -0.96474 0.00000 -0.00001 -0.00219 -0.00220 -0.96693 D29 1.16694 -0.00002 0.00000 0.00053 0.00054 1.16748 D30 -3.03944 -0.00006 0.00000 -0.00004 -0.00003 -3.03948 Item Value Threshold Converged? Maximum Force 0.020041 0.000450 NO RMS Force 0.007926 0.000300 NO Maximum Displacement 1.148234 0.001800 NO RMS Displacement 0.405197 0.001200 NO Predicted change in Energy=-5.532083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130845 1.759999 0.184576 2 6 0 1.312143 1.318879 0.766922 3 6 0 -2.459536 1.107020 0.648537 4 6 0 -1.348093 1.671042 0.082259 5 1 0 1.594408 1.501735 1.801559 6 1 0 -3.154563 1.806346 1.098291 7 6 0 -2.788664 -0.302822 0.575672 8 6 0 2.307705 0.772016 -0.191449 9 8 0 -3.722618 -0.937135 1.031414 10 8 0 2.770288 1.259992 -1.198256 11 8 0 -1.860460 -0.961971 -0.245758 12 8 0 2.620522 -0.478275 0.263464 13 6 0 3.529520 -1.244426 -0.580934 14 1 0 3.128166 -1.315176 -1.597506 15 1 0 4.514003 -0.767122 -0.577938 16 1 0 3.535175 -2.217365 -0.074294 17 6 0 -2.089464 -2.379581 -0.440990 18 1 0 -1.195211 -2.701360 -0.980892 19 1 0 -2.189260 -2.879754 0.528892 20 1 0 -3.000126 -2.517890 -1.032749 21 1 0 0.487242 2.412425 -0.713241 22 1 0 -1.667063 2.433681 -0.707593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388949 0.000000 3 C 2.711405 3.779480 0.000000 4 C 1.485140 2.769412 1.368977 0.000000 5 H 2.196213 1.087926 4.233170 3.412180 0.000000 6 H 3.410414 4.505430 1.083696 2.077008 4.810416 7 C 3.596069 4.413968 1.449582 2.492958 4.895972 8 C 2.419964 1.486162 4.852256 3.774655 2.239054 9 O 4.779209 5.523438 2.433216 3.652650 5.900167 10 O 3.021406 2.447770 5.548433 4.332406 3.231102 11 O 3.399941 4.036484 2.332248 2.702382 4.711418 12 O 3.348818 2.279273 5.335582 4.516891 2.709074 13 C 4.600388 3.647466 6.550549 5.721092 4.118535 14 H 4.649350 3.978279 6.491083 5.637021 4.673440 15 H 5.116625 4.051167 7.324405 6.383156 4.397016 16 H 5.241747 4.260814 6.892793 6.244240 4.595335 17 C 4.738905 5.168035 3.671568 4.151020 5.802116 18 H 4.797965 5.050149 4.330972 4.502396 5.761078 19 H 5.198918 5.472203 3.997717 4.649386 5.927332 20 H 5.439227 6.046096 4.032237 4.638923 6.730559 21 H 1.165657 2.016727 3.498861 2.133290 2.894718 22 H 2.117140 3.506087 2.055999 1.143339 4.219189 6 7 8 9 10 6 H 0.000000 7 C 2.203543 0.000000 8 C 5.706982 5.264668 0.000000 9 O 2.802471 1.217507 6.386030 0.000000 10 O 6.377812 6.040791 1.210687 7.208094 0.000000 11 O 3.338375 1.403848 4.514781 2.258189 5.223810 12 O 6.266421 5.421028 1.366758 6.405912 2.276099 13 C 7.536841 6.491826 2.389679 7.435563 2.688797 14 H 7.515578 6.384077 2.646984 7.347610 2.630393 15 H 8.260714 7.407789 2.717733 8.394096 2.744910 16 H 7.894163 6.639193 3.233699 7.452325 3.733679 17 C 4.585391 2.415660 5.415711 2.629794 6.118589 18 H 5.336804 3.273373 4.995796 3.680985 5.609344 19 H 4.818253 2.646140 5.837551 2.525369 6.687126 20 H 4.823297 2.745590 6.301137 2.698435 6.899091 21 H 4.112387 4.445833 2.505453 5.655643 2.603006 22 H 2.422276 3.223849 4.338929 4.314145 4.616099 11 12 13 14 15 11 O 0.000000 12 O 4.535688 0.000000 13 C 5.407773 1.458175 0.000000 14 H 5.180576 2.102693 1.095221 0.000000 15 H 6.386085 2.092048 1.094091 1.805665 0.000000 16 H 5.542409 1.993767 1.096963 1.816528 1.820705 17 C 1.449199 5.127883 5.734208 5.449234 6.798864 18 H 2.002112 4.588066 4.960415 4.581846 6.041422 19 H 2.094298 5.382523 6.050657 5.936707 7.114915 20 H 2.083046 6.118160 6.667993 6.270681 7.728789 21 H 4.137245 3.723034 4.758731 4.653108 5.132508 22 H 3.432367 5.273122 6.367808 6.151430 6.961862 16 17 18 19 20 16 H 0.000000 17 C 5.638914 0.000000 18 H 4.840737 1.093034 0.000000 19 H 5.794113 1.095812 1.816426 0.000000 20 H 6.612043 1.094812 1.814957 1.796433 0.000000 21 H 5.579706 5.447647 5.390092 6.059185 6.047465 22 H 7.006895 4.839110 5.163911 5.480344 5.138174 21 22 21 H 0.000000 22 H 2.154417 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425602 1.693743 0.041531 2 6 0 -1.447803 1.212398 -0.766301 3 6 0 2.267601 1.415813 -0.103830 4 6 0 1.024528 1.759433 0.355292 5 1 0 -1.610067 1.513409 -1.799087 6 1 0 2.916806 2.248603 -0.347531 7 6 0 2.769895 0.057463 -0.166083 8 6 0 -2.481014 0.419736 -0.050175 9 8 0 3.833244 -0.391801 -0.553089 10 8 0 -3.136197 0.697118 0.929397 11 8 0 1.836310 -0.817527 0.411498 12 8 0 -2.559261 -0.776611 -0.706420 13 6 0 -3.462741 -1.757939 -0.117358 14 1 0 -3.196151 -1.932591 0.930467 15 1 0 -4.492860 -1.400610 -0.207939 16 1 0 -3.269633 -2.639206 -0.741380 17 6 0 2.224863 -2.213053 0.452878 18 1 0 1.317312 -2.710993 0.803778 19 1 0 2.520530 -2.549169 -0.547327 20 1 0 3.057760 -2.333107 1.153224 21 1 0 -0.983896 2.160926 0.951918 22 1 0 1.129065 2.427737 1.277066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4751358 0.4413149 0.3645612 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 400.1492280531 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999233 0.036626 0.011247 0.008043 Ang= 4.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105175719731 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9973 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 0.005943109 -0.019014585 -0.031857033 2 6 -0.051086788 0.020346163 0.000304257 3 6 0.028412892 -0.011938903 -0.006610187 4 6 0.030322062 0.037082237 0.012647464 5 1 -0.005896618 -0.019871193 0.002453044 6 1 -0.017053667 -0.000345576 -0.012304291 7 6 0.002746142 -0.017623157 0.016096085 8 6 0.006561859 0.017716170 0.001241537 9 8 0.006592926 0.009770550 -0.002794397 10 8 -0.001147933 -0.002933164 0.000837436 11 8 -0.003574506 0.005817614 0.003635070 12 8 0.004025161 -0.003834301 -0.002414155 13 6 -0.000589694 -0.001759420 0.001660239 14 1 0.000178746 0.000275928 0.000338262 15 1 -0.000090196 -0.000120051 -0.000092853 16 1 0.000747349 0.000045287 -0.000585839 17 6 -0.001359517 -0.000367189 0.000267214 18 1 0.000466170 0.000304707 -0.000069511 19 1 0.000323340 -0.000097992 -0.000137250 20 1 0.000098364 -0.000046065 -0.000157550 21 1 -0.008269328 -0.020958460 -0.001413465 22 1 0.002650127 0.007551399 0.018955924 ------------------------------------------------------------------- Cartesian Forces: Max 0.051086788 RMS 0.012847686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031320198 RMS 0.007988052 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.90D-02 DEPred=-5.53D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 9.52D-01 DXNew= 2.4000D+00 2.8574D+00 Trust test= 8.86D-01 RLast= 9.52D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00229 0.00505 0.00590 0.00677 Eigenvalues --- 0.00714 0.00978 0.00993 0.01057 0.01100 Eigenvalues --- 0.01471 0.01570 0.01958 0.02031 0.02863 Eigenvalues --- 0.08149 0.10248 0.10295 0.10859 0.10997 Eigenvalues --- 0.11557 0.14060 0.15803 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16442 Eigenvalues --- 0.19338 0.21246 0.22250 0.22612 0.24471 Eigenvalues --- 0.24880 0.25000 0.25021 0.25252 0.25606 Eigenvalues --- 0.27776 0.32223 0.32396 0.33608 0.34167 Eigenvalues --- 0.34173 0.34286 0.34297 0.34336 0.34340 Eigenvalues --- 0.35858 0.37737 0.37887 0.38159 0.48320 Eigenvalues --- 0.49582 0.58271 0.99826 1.022871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67194284D-02 EMin= 1.95841935D-04 Quartic linear search produced a step of 0.73981. Iteration 1 RMS(Cart)= 0.25913785 RMS(Int)= 0.07543705 Iteration 2 RMS(Cart)= 0.28794850 RMS(Int)= 0.02492496 Iteration 3 RMS(Cart)= 0.06077320 RMS(Int)= 0.00157485 Iteration 4 RMS(Cart)= 0.00188095 RMS(Int)= 0.00121957 Iteration 5 RMS(Cart)= 0.00000175 RMS(Int)= 0.00121957 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121957 Iteration 1 RMS(Cart)= 0.00020246 RMS(Int)= 0.00002413 Iteration 2 RMS(Cart)= 0.00003442 RMS(Int)= 0.00002578 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00002636 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 -0.01535 -0.00990 -0.25228 -0.26164 2.36310 R2 2.80651 -0.02196 0.14793 0.03682 0.18539 2.99190 R3 2.20277 -0.01317 0.06151 -0.08981 -0.02829 2.17448 R4 7.14218 -0.03132 0.00000 0.00000 0.00000 7.14218 R5 2.05588 -0.00254 0.01472 -0.03620 -0.02148 2.03440 R6 2.80844 0.00240 0.02648 -0.05000 -0.02352 2.78492 R7 2.58699 0.01730 -0.06927 0.07962 0.01089 2.59788 R8 2.04789 0.00561 0.01778 -0.00491 0.01287 2.06076 R9 2.73931 0.00013 0.02650 0.01977 0.04627 2.78558 R10 2.16060 -0.00880 0.03402 -0.06357 -0.02955 2.13105 R11 2.30075 -0.01119 -0.00756 0.00717 -0.00039 2.30037 R12 2.65289 -0.00738 0.00743 -0.00904 -0.00160 2.65128 R13 2.28787 -0.00232 -0.00240 0.01001 0.00761 2.29547 R14 2.58280 0.00555 -0.01149 0.01791 0.00642 2.58921 R15 2.73859 0.00029 0.00037 0.00252 0.00289 2.74148 R16 2.75555 0.00021 0.00142 0.00220 0.00363 2.75918 R17 2.06967 -0.00040 -0.00035 -0.00111 -0.00145 2.06821 R18 2.06753 -0.00013 -0.00026 -0.00021 -0.00047 2.06706 R19 2.07296 -0.00031 0.00030 -0.00064 -0.00034 2.07262 R20 2.06554 0.00033 -0.00092 0.00126 0.00034 2.06587 R21 2.07078 -0.00011 0.00115 -0.00062 0.00053 2.07132 R22 2.06890 0.00001 0.00088 -0.00013 0.00075 2.06965 A1 2.59984 -0.00744 -0.00365 0.01670 0.01232 2.61217 A2 1.81383 0.00834 0.11073 -0.01667 0.09188 1.90572 A3 1.85973 -0.00129 -0.11326 0.00104 -0.11353 1.74620 A4 2.17246 0.00215 0.06260 -0.03054 0.03203 2.20449 A5 2.00009 0.00463 -0.03644 0.01619 -0.02030 1.97979 A6 2.09592 -0.00670 -0.02551 0.01712 -0.00846 2.08746 A7 2.01141 0.00463 -0.01691 0.02549 0.00825 2.01966 A8 2.17032 0.00550 0.04001 -0.02153 0.01814 2.18846 A9 2.09771 -0.01003 -0.02162 -0.00170 -0.02368 2.07403 A10 2.50591 -0.00016 -0.05423 0.05915 0.00478 2.51069 A11 1.86028 -0.00041 -0.07923 -0.02859 -0.10873 1.75155 A12 1.91143 0.00048 0.12984 -0.02872 0.09962 2.01105 A13 2.29437 -0.00479 0.02972 -0.02508 0.00432 2.29869 A14 1.91341 -0.00106 -0.01754 0.01128 -0.00655 1.90685 A15 2.07328 0.00577 -0.01362 0.01503 0.00115 2.07443 A16 2.27039 0.00012 0.00827 -0.00808 0.00001 2.27040 A17 1.84970 0.00354 -0.01617 0.01781 0.00147 1.85117 A18 2.16283 -0.00367 0.00770 -0.01002 -0.00249 2.16034 A19 2.01933 0.00052 -0.00542 0.00670 0.00128 2.02061 A20 2.01593 0.00364 -0.00764 0.01765 0.01001 2.02595 A21 1.92090 -0.00038 0.00039 -0.00174 -0.00135 1.91954 A22 1.90723 -0.00010 -0.00083 0.00021 -0.00062 1.90661 A23 1.77397 0.00150 -0.00341 0.00713 0.00372 1.77769 A24 1.93957 -0.00026 0.00186 -0.00143 0.00042 1.93999 A25 1.95334 -0.00011 0.00003 -0.00123 -0.00120 1.95214 A26 1.96171 -0.00052 0.00148 -0.00226 -0.00079 1.96092 A27 1.79798 -0.00091 0.00073 -0.00150 -0.00077 1.79721 A28 1.91946 0.00031 0.00162 -0.00033 0.00129 1.92076 A29 1.90481 0.00027 0.00077 0.00048 0.00125 1.90606 A30 1.95770 -0.00007 0.00055 -0.00079 -0.00024 1.95746 A31 1.95665 0.00011 -0.00001 0.00087 0.00086 1.95751 A32 1.92302 0.00024 -0.00326 0.00110 -0.00216 1.92085 D1 -1.20761 0.01478 0.17280 0.19322 0.36334 -0.84427 D2 2.11813 0.01503 0.17226 0.17373 0.34315 2.46128 D3 2.12762 0.01779 0.26345 0.18491 0.45120 2.57882 D4 -0.82982 0.01804 0.26291 0.16542 0.43101 -0.39881 D5 0.13819 0.00204 0.06416 -0.00161 0.05705 0.19524 D6 -3.13925 0.00093 0.00225 0.01542 0.01721 -3.12205 D7 3.08367 -0.00052 -0.02297 0.00593 -0.01655 3.06712 D8 -0.19377 -0.00164 -0.08488 0.02296 -0.05639 -0.25016 D9 0.92312 -0.00084 -0.01344 -0.02413 -0.03767 0.88545 D10 -2.19397 -0.00068 0.00256 -0.01103 -0.00855 -2.20251 D11 -2.04311 -0.00155 -0.02404 -0.03719 -0.06116 -2.10427 D12 1.12298 -0.00139 -0.00805 -0.02409 -0.03204 1.09094 D13 2.00976 0.01712 0.17367 0.21940 0.39057 2.40033 D14 -0.99368 0.01830 0.23978 0.20185 0.44365 -0.55003 D15 -1.22485 0.01767 0.18840 0.24762 0.43400 -0.79085 D16 2.05489 0.01884 0.25452 0.23006 0.48708 2.54198 D17 3.13149 -0.00025 0.01247 -0.03180 -0.01887 3.11262 D18 -0.08283 -0.00138 -0.02561 -0.00987 -0.03549 -0.11833 D19 -0.10745 0.00110 0.02847 -0.00100 0.02748 -0.07997 D20 2.96141 -0.00003 -0.00961 0.02093 0.01086 2.97227 D21 -3.11246 0.00098 0.02006 -0.00659 0.01291 -3.09955 D22 -0.03305 -0.00044 -0.01188 0.01026 -0.00105 -0.03410 D23 3.07620 0.00025 -0.01884 -0.00792 -0.02672 3.04947 D24 -0.04280 0.00034 -0.00409 0.00416 0.00004 -0.04276 D25 -3.01155 0.00003 -0.00076 0.00040 -0.00037 -3.01191 D26 -0.92165 -0.00040 0.00105 -0.00150 -0.00045 -0.92210 D27 1.18979 0.00026 -0.00149 -0.00004 -0.00152 1.18827 D28 -0.96693 0.00034 -0.00163 0.00069 -0.00094 -0.96787 D29 1.16748 -0.00030 0.00040 -0.00208 -0.00169 1.16579 D30 -3.03948 -0.00017 -0.00003 -0.00092 -0.00094 -3.04042 Item Value Threshold Converged? Maximum Force 0.022261 0.000450 NO RMS Force 0.007105 0.000300 NO Maximum Displacement 1.937479 0.001800 NO RMS Displacement 0.577162 0.001200 NO Predicted change in Energy=-5.629001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214319 1.469453 0.252096 2 6 0 1.129874 0.820105 0.803321 3 6 0 -2.588090 1.228376 0.260623 4 6 0 -1.324720 1.660588 -0.066484 5 1 0 1.142612 0.476465 1.823482 6 1 0 -3.344383 2.007902 0.358433 7 6 0 -2.993080 -0.179520 0.423965 8 6 0 2.353298 0.723776 -0.012640 9 8 0 -4.056116 -0.685821 0.732893 10 8 0 2.992956 1.593762 -0.568957 11 8 0 -1.931153 -1.013585 0.043108 12 8 0 2.642390 -0.612258 -0.106222 13 6 0 3.759409 -0.967828 -0.976687 14 1 0 3.594261 -0.564595 -1.980656 15 1 0 4.688705 -0.584631 -0.545339 16 1 0 3.714622 -2.063626 -0.964457 17 6 0 -2.197594 -2.438604 0.097310 18 1 0 -1.216922 -2.879329 -0.100570 19 1 0 -2.581436 -2.711780 1.086988 20 1 0 -2.930249 -2.697811 -0.674384 21 1 0 0.671197 2.174673 -0.534034 22 1 0 -1.284942 2.584545 -0.711804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.250497 0.000000 3 C 2.812772 3.779480 0.000000 4 C 1.583245 2.736422 1.374741 0.000000 5 H 2.077741 1.076559 4.114127 3.325935 0.000000 6 H 3.600777 4.650566 1.090507 2.092898 4.962337 7 C 3.610548 4.259332 1.474066 2.531791 4.415077 8 C 2.280647 1.473715 4.974597 3.795830 2.213203 9 O 4.807597 5.400673 2.458107 3.688518 5.437560 10 O 2.900070 2.439830 5.654184 4.347329 3.224266 11 O 3.288192 3.648319 2.346331 2.744262 3.852014 12 O 3.218298 2.273023 5.557016 4.572239 2.675520 13 C 4.474138 3.644117 6.829714 5.795292 4.095675 14 H 4.532830 3.967509 6.816124 5.728164 4.643905 15 H 4.987514 4.056778 7.542435 6.436738 4.394544 16 H 5.120036 4.256978 7.215419 6.330173 4.565074 17 C 4.595018 4.710592 3.691328 4.194296 4.757549 18 H 4.591811 4.473285 4.345550 4.541324 4.531084 19 H 5.098627 5.131130 4.025886 4.693340 4.957405 20 H 5.302147 5.571709 4.050464 4.684326 5.736162 21 H 1.150684 1.957999 3.485672 2.113426 2.943472 22 H 2.102455 3.352639 2.117310 1.127704 4.094471 6 7 8 9 10 6 H 0.000000 7 C 2.216422 0.000000 8 C 5.852370 5.439698 0.000000 9 O 2.811215 1.217302 6.604799 0.000000 10 O 6.418211 6.321634 1.214713 7.522017 0.000000 11 O 3.350528 1.402998 4.623641 2.258030 5.605331 12 O 6.551533 5.676872 1.370153 6.751260 2.281128 13 C 7.816737 6.941135 2.401679 8.005287 2.704707 14 H 7.761048 7.023072 2.659507 8.118271 2.648201 15 H 8.489319 7.753289 2.729437 8.838327 2.760710 16 H 8.255721 7.104282 3.244807 8.072404 3.748828 17 C 4.599428 2.417222 5.542865 2.632550 6.606489 18 H 5.349935 3.273964 5.073122 3.683363 6.160438 19 H 4.836144 2.649790 6.112596 2.530726 7.235586 20 H 4.835489 2.748110 6.329379 2.701131 7.315263 21 H 4.116940 4.459474 2.281757 5.668776 2.393584 22 H 2.391489 3.442058 4.145850 4.523478 4.393457 11 12 13 14 15 11 O 0.000000 12 O 4.593545 0.000000 13 C 5.781398 1.460093 0.000000 14 H 5.901476 2.102816 1.094452 0.000000 15 H 6.659789 2.093083 1.093844 1.805089 0.000000 16 H 5.830312 1.998179 1.096781 1.815005 1.819870 17 C 1.450727 5.177104 6.229168 6.432374 7.160400 18 H 2.002940 4.475927 5.402340 5.660406 6.351369 19 H 2.096764 5.755006 6.892491 7.222194 7.748820 20 H 2.085571 5.977177 6.916339 6.987574 7.907632 21 H 4.155756 3.440292 4.428127 4.259179 4.873834 22 H 3.732830 5.100021 6.175353 5.944214 6.764307 16 17 18 19 20 16 H 0.000000 17 C 6.018492 0.000000 18 H 5.072651 1.093212 0.000000 19 H 6.653485 1.096094 1.816664 0.000000 20 H 6.681365 1.095209 1.815957 1.795633 0.000000 21 H 5.235540 5.469084 5.412561 6.089726 6.060628 22 H 6.831176 5.169103 5.498376 5.741743 5.532786 21 22 21 H 0.000000 22 H 2.006508 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471220 1.392140 -0.167667 2 6 0 -1.220170 0.688850 -0.880550 3 6 0 2.316757 1.473489 0.196000 4 6 0 0.977963 1.731344 0.372216 5 1 0 -1.057935 0.428687 -1.912526 6 1 0 2.977062 2.339440 0.253717 7 6 0 2.910524 0.138524 0.000599 8 6 0 -2.517660 0.388772 -0.249433 9 8 0 4.059034 -0.216984 -0.190087 10 8 0 -3.326705 1.132893 0.267536 11 8 0 1.919583 -0.838904 0.176879 12 8 0 -2.648939 -0.974682 -0.282289 13 6 0 -3.816745 -1.523708 0.400844 14 1 0 -3.834309 -1.185866 1.441699 15 1 0 -4.722480 -1.215662 -0.129481 16 1 0 -3.635547 -2.602751 0.324928 17 6 0 2.365012 -2.215342 0.069094 18 1 0 1.429076 -2.779367 0.100902 19 1 0 2.904739 -2.362966 -0.873416 20 1 0 3.017827 -2.450234 0.916526 21 1 0 -1.109856 1.975554 0.591179 22 1 0 0.740874 2.590162 1.063546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6849833 0.4085352 0.3408108 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 399.3008425369 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999036 0.043184 0.007735 0.001448 Ang= 5.03 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) = -0.130751069311 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.155930786 0.076499118 -0.117053321 2 6 0.066885219 -0.057526016 0.081991335 3 6 0.051996461 -0.007960827 -0.006173409 4 6 0.025835611 0.015138840 0.033672191 5 1 -0.000418130 -0.020193902 0.004732817 6 1 -0.008681431 -0.005605617 -0.010843835 7 6 0.002149708 -0.008759166 0.006380851 8 6 0.028870823 0.002944167 -0.000344220 9 8 0.011012846 0.012336962 -0.001860342 10 8 -0.003125589 -0.008124432 0.002378888 11 8 -0.006859283 0.007855297 0.003364768 12 8 0.007626048 -0.001164050 -0.005033000 13 6 -0.002122587 -0.001323407 0.002088241 14 1 0.000008777 0.000250745 0.000402319 15 1 -0.000070839 -0.000036507 -0.000115804 16 1 0.000733836 0.000485014 -0.000144244 17 6 -0.001940665 0.000065211 0.000382879 18 1 0.000684630 0.000366864 -0.000106114 19 1 0.000541122 0.000016776 -0.000170463 20 1 0.000429447 0.000147652 -0.000101565 21 1 -0.010015559 -0.003693000 -0.005888634 22 1 -0.007609657 -0.001719721 0.012440664 ------------------------------------------------------------------- Cartesian Forces: Max 0.155930786 RMS 0.031568219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166778604 RMS 0.021515052 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.56D-02 DEPred=-5.63D-02 R= 4.54D-01 Trust test= 4.54D-01 RLast= 1.26D+00 DXMaxT set to 2.40D+00 ITU= 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00233 0.00488 0.00664 0.00688 Eigenvalues --- 0.00710 0.00978 0.00983 0.00993 0.01121 Eigenvalues --- 0.01478 0.01868 0.01917 0.02031 0.02878 Eigenvalues --- 0.03859 0.10254 0.10277 0.10856 0.10982 Eigenvalues --- 0.13151 0.15763 0.15968 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.18903 Eigenvalues --- 0.20452 0.21715 0.22019 0.24187 0.24870 Eigenvalues --- 0.24946 0.24998 0.25019 0.25215 0.26876 Eigenvalues --- 0.31819 0.32276 0.33359 0.34167 0.34173 Eigenvalues --- 0.34286 0.34297 0.34336 0.34340 0.35778 Eigenvalues --- 0.37733 0.37867 0.38076 0.42897 0.49309 Eigenvalues --- 0.50170 0.68028 0.98328 1.022521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.48162307D-02 EMin= 8.66596712D-04 Quartic linear search produced a step of -0.18193. Iteration 1 RMS(Cart)= 0.18830816 RMS(Int)= 0.01773429 Iteration 2 RMS(Cart)= 0.04784982 RMS(Int)= 0.00206096 Iteration 3 RMS(Cart)= 0.00134000 RMS(Int)= 0.00197314 Iteration 4 RMS(Cart)= 0.00000522 RMS(Int)= 0.00197314 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00197314 Iteration 1 RMS(Cart)= 0.00294980 RMS(Int)= 0.00028207 Iteration 2 RMS(Cart)= 0.00042250 RMS(Int)= 0.00029890 Iteration 3 RMS(Cart)= 0.00006058 RMS(Int)= 0.00030388 Iteration 4 RMS(Cart)= 0.00000869 RMS(Int)= 0.00030464 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00030475 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00030477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36310 0.16678 0.04760 0.22090 0.27473 2.63783 R2 2.99190 -0.05637 -0.03373 0.00757 -0.01819 2.97371 R3 2.17448 -0.00222 0.00515 -0.03813 -0.03299 2.14149 R4 7.14218 -0.01534 0.00000 0.00000 0.00000 7.14218 R5 2.03440 0.01093 0.00391 0.01166 0.01557 2.04997 R6 2.78492 0.02738 0.00428 0.05345 0.05773 2.84265 R7 2.59788 -0.03420 -0.00198 0.10717 0.11138 2.70927 R8 2.06076 0.00104 -0.00234 0.05579 0.05345 2.11421 R9 2.78558 -0.01227 -0.00842 0.03785 0.02943 2.81501 R10 2.13105 -0.00880 0.00538 -0.04466 -0.03928 2.09177 R11 2.30037 -0.01522 0.00007 -0.04220 -0.04212 2.25824 R12 2.65128 -0.01135 0.00029 -0.03436 -0.03407 2.61722 R13 2.29547 -0.00855 -0.00138 -0.01532 -0.01670 2.27877 R14 2.58921 0.00324 -0.00117 0.01372 0.01255 2.60176 R15 2.74148 -0.00053 -0.00053 0.00307 0.00255 2.74402 R16 2.75918 -0.00229 -0.00066 -0.00059 -0.00124 2.75793 R17 2.06821 -0.00028 0.00026 -0.00297 -0.00271 2.06551 R18 2.06706 -0.00012 0.00008 -0.00104 -0.00095 2.06611 R19 2.07262 -0.00052 0.00006 -0.00215 -0.00208 2.07053 R20 2.06587 0.00049 -0.00006 0.00201 0.00195 2.06782 R21 2.07132 -0.00035 -0.00010 -0.00010 -0.00020 2.07112 R22 2.06965 -0.00025 -0.00014 0.00051 0.00037 2.07002 A1 2.61217 -0.03144 -0.00224 -0.13231 -0.12531 2.48686 A2 1.90572 0.02509 -0.01672 0.12375 0.10312 2.00884 A3 1.74620 0.00565 0.02065 0.00697 0.02368 1.76988 A4 2.20449 -0.00547 -0.00583 0.05680 0.05099 2.25549 A5 1.97979 0.02532 0.00369 0.06734 0.07107 2.05086 A6 2.08746 -0.01932 0.00154 -0.12500 -0.12342 1.96404 A7 2.01966 0.00768 -0.00150 0.05391 0.05243 2.07209 A8 2.18846 0.00000 -0.00330 0.08375 0.08049 2.26895 A9 2.07403 -0.00767 0.00431 -0.13792 -0.13356 1.94047 A10 2.51069 -0.02119 -0.00087 -0.07877 -0.07057 2.44012 A11 1.75155 0.01869 0.01978 0.08334 0.09860 1.85015 A12 2.01105 0.00241 -0.01812 -0.00142 -0.02408 1.98697 A13 2.29869 -0.00799 -0.00079 -0.03063 -0.03141 2.26728 A14 1.90685 0.00092 0.00119 -0.01555 -0.01435 1.89250 A15 2.07443 0.00714 -0.00021 0.04602 0.04582 2.12025 A16 2.27040 -0.00043 0.00000 0.00642 0.00618 2.27659 A17 1.85117 0.00734 -0.00027 0.02190 0.02140 1.87256 A18 2.16034 -0.00684 0.00045 -0.02659 -0.02638 2.13397 A19 2.02061 0.00058 -0.00023 0.00450 0.00426 2.02487 A20 2.02595 0.00182 -0.00182 0.02457 0.02275 2.04870 A21 1.91954 -0.00050 0.00025 -0.00498 -0.00475 1.91479 A22 1.90661 -0.00012 0.00011 -0.00222 -0.00213 1.90448 A23 1.77769 0.00121 -0.00068 0.01784 0.01715 1.79483 A24 1.93999 -0.00020 -0.00008 -0.00476 -0.00486 1.93513 A25 1.95214 0.00012 0.00022 0.00117 0.00138 1.95352 A26 1.96092 -0.00042 0.00014 -0.00550 -0.00537 1.95555 A27 1.79721 -0.00117 0.00014 -0.01238 -0.01224 1.78497 A28 1.92076 0.00029 -0.00024 0.00579 0.00554 1.92630 A29 1.90606 0.00003 -0.00023 0.00404 0.00379 1.90985 A30 1.95746 0.00005 0.00004 -0.00218 -0.00214 1.95532 A31 1.95751 0.00016 -0.00016 -0.00042 -0.00058 1.95693 A32 1.92085 0.00055 0.00039 0.00455 0.00491 1.92577 D1 -0.84427 0.01277 -0.06610 0.17228 0.10639 -0.73788 D2 2.46128 0.01049 -0.06243 0.19014 0.12798 2.58926 D3 2.57882 0.01140 -0.08209 0.15792 0.07556 2.65438 D4 -0.39881 0.00912 -0.07841 0.17578 0.09715 -0.30166 D5 0.19524 -0.00203 -0.01038 -0.02351 -0.03371 0.16153 D6 -3.12205 -0.00053 -0.00313 0.01251 0.00963 -3.11241 D7 3.06712 0.00141 0.00301 0.00178 0.00479 3.07191 D8 -0.25016 0.00292 0.01026 0.03780 0.04813 -0.20203 D9 0.88545 0.00117 0.00685 0.00449 0.01151 0.89696 D10 -2.20251 -0.00020 0.00155 -0.03103 -0.02958 -2.23210 D11 -2.10427 -0.00200 0.01113 0.00375 0.01499 -2.08929 D12 1.09094 -0.00337 0.00583 -0.03176 -0.02611 1.06483 D13 2.40033 0.01291 -0.07106 0.22989 0.15914 2.55947 D14 -0.55003 0.01082 -0.08071 0.18753 0.10704 -0.44299 D15 -0.79085 0.01291 -0.07896 0.21983 0.14065 -0.65020 D16 2.54198 0.01082 -0.08861 0.17747 0.08856 2.63053 D17 3.11262 -0.00114 0.00343 -0.00254 0.00062 3.11324 D18 -0.11833 0.00034 0.00646 -0.00213 0.00405 -0.11428 D19 -0.07997 -0.00074 -0.00500 -0.00768 -0.01240 -0.09238 D20 2.97227 0.00074 -0.00198 -0.00728 -0.00898 2.96329 D21 -3.09955 -0.00010 -0.00235 0.00428 0.00193 -3.09762 D22 -0.03410 0.00031 0.00019 0.00061 0.00080 -0.03330 D23 3.04947 0.00161 0.00486 0.04393 0.04848 3.09796 D24 -0.04276 0.00014 -0.00001 0.01010 0.01040 -0.03236 D25 -3.01191 -0.00003 0.00007 -0.00007 0.00000 -3.01191 D26 -0.92210 -0.00048 0.00008 -0.00670 -0.00664 -0.92874 D27 1.18827 0.00040 0.00028 0.00510 0.00540 1.19367 D28 -0.96787 0.00036 0.00017 0.00585 0.00601 -0.96187 D29 1.16579 -0.00028 0.00031 -0.00471 -0.00440 1.16139 D30 -3.04042 -0.00019 0.00017 -0.00277 -0.00260 -3.04302 Item Value Threshold Converged? Maximum Force 0.169417 0.000450 NO RMS Force 0.021565 0.000300 NO Maximum Displacement 0.684534 0.001800 NO RMS Displacement 0.208195 0.001200 NO Predicted change in Energy=-4.813143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132307 1.611168 0.088513 2 6 0 1.063008 0.726353 0.635662 3 6 0 -2.662615 1.242264 0.264120 4 6 0 -1.411692 1.819410 -0.132791 5 1 0 1.024036 0.183210 1.573886 6 1 0 -3.548025 1.914028 0.392473 7 6 0 -3.033851 -0.184370 0.478427 8 6 0 2.412722 0.642659 -0.023191 9 8 0 -4.069966 -0.661796 0.834211 10 8 0 3.193711 1.512342 -0.319573 11 8 0 -1.969672 -0.977874 0.083433 12 8 0 2.659340 -0.686645 -0.283367 13 6 0 3.899615 -1.015659 -0.978649 14 1 0 3.956501 -0.455983 -1.915782 15 1 0 4.747422 -0.777601 -0.330620 16 1 0 3.803577 -2.093442 -1.150909 17 6 0 -2.178084 -2.412287 0.170268 18 1 0 -1.182024 -2.806005 -0.053817 19 1 0 -2.512685 -2.688916 1.176603 20 1 0 -2.920009 -2.718429 -0.575213 21 1 0 0.565822 2.399095 -0.601012 22 1 0 -1.514474 2.768731 -0.692690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395878 0.000000 3 C 2.824626 3.779480 0.000000 4 C 1.573618 2.812372 1.433682 0.000000 5 H 2.245123 1.084798 4.053205 3.394506 0.000000 6 H 3.705261 4.767739 1.118791 2.201993 5.029434 7 C 3.660676 4.199809 1.489640 2.649551 4.219193 8 C 2.480077 1.504267 5.118702 4.002861 2.165686 9 O 4.835445 5.321071 2.435382 3.762698 5.216321 10 O 3.090065 2.463767 5.891536 4.619407 3.171635 11 O 3.334888 3.522285 2.332772 2.860575 3.540035 12 O 3.435715 2.321520 5.687146 4.782916 2.623024 13 C 4.715047 3.699587 7.050216 6.079727 4.027614 14 H 4.786938 4.034859 7.172775 6.097045 4.602792 15 H 5.213557 4.095178 7.703389 6.687173 4.291142 16 H 5.360833 4.319005 7.412211 6.598940 4.509268 17 C 4.640343 4.535673 3.687725 4.311202 4.354345 18 H 4.610764 4.241828 4.322234 4.631787 4.056047 19 H 5.164363 4.974159 4.038475 4.822002 4.573329 20 H 5.338780 5.403440 4.056823 4.802368 5.347300 21 H 1.133229 2.138837 3.536879 2.113250 3.138517 22 H 2.159193 3.546723 2.136309 1.106916 4.273911 6 7 8 9 10 6 H 0.000000 7 C 2.162183 0.000000 8 C 6.108982 5.531795 0.000000 9 O 2.665037 1.195011 6.667982 0.000000 10 O 6.791124 6.503704 1.205875 7.669361 0.000000 11 O 3.309049 1.384972 4.673636 2.252734 5.746661 12 O 6.763996 5.765851 1.376794 6.821521 2.263274 13 C 8.119753 7.133517 2.423587 8.180825 2.706192 14 H 8.201396 7.393986 2.678090 8.486990 2.646513 15 H 8.751124 7.845680 2.749995 8.894750 2.767305 16 H 8.513983 7.283524 3.269935 8.245181 3.750298 17 C 4.543470 2.406432 5.517755 2.661627 6.670746 18 H 5.298665 3.253539 4.981609 3.704920 6.153520 19 H 4.782665 2.651757 6.066179 2.579065 7.242380 20 H 4.773937 2.746739 6.327690 2.745654 7.439244 21 H 4.259817 4.560387 2.613424 5.737547 2.787713 22 H 2.458338 3.521481 4.515670 4.542079 4.887201 11 12 13 14 15 11 O 0.000000 12 O 4.652645 0.000000 13 C 5.964727 1.459435 0.000000 14 H 6.276046 2.097764 1.093020 0.000000 15 H 6.732823 2.090596 1.093339 1.800481 0.000000 16 H 6.008203 2.010220 1.095679 1.813750 1.815256 17 C 1.452073 5.155996 6.341057 6.768446 7.133423 18 H 1.995317 4.393228 5.466599 5.949282 6.272908 19 H 2.101797 5.735019 6.968679 7.509940 7.657284 20 H 2.089614 5.944952 7.040558 7.362213 7.913036 21 H 4.277980 3.742394 4.787206 4.623505 5.258354 22 H 3.853132 5.433957 6.611788 6.467325 7.205477 16 17 18 19 20 16 H 0.000000 17 C 6.134122 0.000000 18 H 5.154375 1.094241 0.000000 19 H 6.757742 1.095988 1.816122 0.000000 20 H 6.777068 1.095408 1.816622 1.798789 0.000000 21 H 5.564920 5.592253 5.517922 6.206849 6.191990 22 H 7.220274 5.294150 5.621065 5.854622 5.665532 21 22 21 H 0.000000 22 H 2.114868 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376601 1.542737 -0.023939 2 6 0 -1.137437 0.609446 -0.730036 3 6 0 2.438278 1.427849 0.180429 4 6 0 1.096614 1.872925 0.419777 5 1 0 -0.920470 0.120440 -1.673745 6 1 0 3.266384 2.179777 0.203644 7 6 0 2.966661 0.051754 -0.034513 8 6 0 -2.550616 0.375066 -0.270896 9 8 0 4.081563 -0.314902 -0.259478 10 8 0 -3.442377 1.157209 -0.053755 11 8 0 1.937250 -0.850480 0.176282 12 8 0 -2.705353 -0.982212 -0.099386 13 6 0 -3.992685 -1.453001 0.401696 14 1 0 -4.228713 -0.949049 1.342449 15 1 0 -4.762722 -1.256780 -0.349257 16 1 0 -3.820943 -2.525735 0.544028 17 6 0 2.288395 -2.254999 0.064298 18 1 0 1.312183 -2.744821 0.130987 19 1 0 2.781362 -2.449649 -0.895017 20 1 0 2.947070 -2.533150 0.894176 21 1 0 -0.971621 2.253668 0.627778 22 1 0 1.033145 2.797713 1.024758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6516272 0.3938488 0.3269499 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 395.4222723966 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.012600 0.001261 0.010688 Ang= 1.90 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) = -0.152406668903 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9961 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011962198 -0.032912101 -0.018373651 2 6 -0.041735466 0.048078791 -0.019919010 3 6 0.074137234 0.023082811 -0.019501355 4 6 -0.023911881 -0.032067637 0.053008335 5 1 -0.012550247 -0.007875482 -0.006630820 6 1 0.010814110 -0.006795676 -0.011914293 7 6 0.035938772 0.022637695 -0.006959458 8 6 -0.008759492 0.002639849 0.006266248 9 8 -0.019497617 -0.004929809 0.008193046 10 8 0.000968874 0.002762666 -0.001283966 11 8 -0.001386475 -0.001408336 0.001959492 12 8 0.000479098 -0.002010741 -0.000319729 13 6 -0.002427073 0.002598387 0.002221655 14 1 0.000015059 0.000372710 -0.000518286 15 1 0.000217252 0.000102267 0.000276696 16 1 -0.000947816 0.000629042 0.000682120 17 6 0.000231851 -0.000540842 -0.000288123 18 1 0.000342484 -0.000708670 -0.000169799 19 1 0.000401481 0.000639622 -0.000504294 20 1 0.000567736 0.000557276 0.000192067 21 1 0.000903508 -0.013758954 0.004789004 22 1 -0.001839191 -0.001092868 0.008794119 ------------------------------------------------------------------- Cartesian Forces: Max 0.074137234 RMS 0.017489783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071868271 RMS 0.013057895 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.17D-02 DEPred=-4.81D-02 R= 4.50D-01 Trust test= 4.50D-01 RLast= 5.61D-01 DXMaxT set to 2.40D+00 ITU= 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00233 0.00470 0.00674 0.00687 Eigenvalues --- 0.00784 0.00977 0.00978 0.00993 0.01133 Eigenvalues --- 0.01482 0.01880 0.01916 0.02031 0.02878 Eigenvalues --- 0.06182 0.10218 0.10297 0.10904 0.10910 Eigenvalues --- 0.13291 0.15484 0.15832 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.17580 Eigenvalues --- 0.20462 0.21461 0.21776 0.24274 0.24866 Eigenvalues --- 0.24926 0.25004 0.25029 0.25215 0.27228 Eigenvalues --- 0.32000 0.32296 0.33354 0.34166 0.34172 Eigenvalues --- 0.34285 0.34297 0.34336 0.34339 0.35892 Eigenvalues --- 0.37732 0.37876 0.38093 0.43097 0.49342 Eigenvalues --- 0.50284 0.67537 0.98947 1.022801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.25019263D-02 EMin= 1.07898552D-03 Quartic linear search produced a step of -0.28063. Iteration 1 RMS(Cart)= 0.17366741 RMS(Int)= 0.03811044 Iteration 2 RMS(Cart)= 0.06351616 RMS(Int)= 0.01345182 Iteration 3 RMS(Cart)= 0.02914951 RMS(Int)= 0.00226459 Iteration 4 RMS(Cart)= 0.00029703 RMS(Int)= 0.00225084 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00225084 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00225084 Iteration 1 RMS(Cart)= 0.00279464 RMS(Int)= 0.00031639 Iteration 2 RMS(Cart)= 0.00049465 RMS(Int)= 0.00033867 Iteration 3 RMS(Cart)= 0.00008764 RMS(Int)= 0.00034689 Iteration 4 RMS(Cart)= 0.00001553 RMS(Int)= 0.00034846 Iteration 5 RMS(Cart)= 0.00000275 RMS(Int)= 0.00034874 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00034879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 -0.04261 -0.07710 0.18868 0.11893 2.75675 R2 2.97371 -0.03045 0.00511 -0.05949 -0.04602 2.92769 R3 2.14149 -0.01213 0.00926 -0.05901 -0.04976 2.09174 R4 7.14218 -0.04867 0.00000 0.00000 0.00000 7.14218 R5 2.04997 -0.00134 -0.00437 -0.01131 -0.01568 2.03429 R6 2.84265 -0.01298 -0.01620 -0.02773 -0.04393 2.79873 R7 2.70927 -0.07187 -0.03126 -0.50492 -0.52928 2.17998 R8 2.11421 -0.01401 -0.01500 -0.06112 -0.07611 2.03809 R9 2.81501 -0.01935 -0.00826 -0.04895 -0.05720 2.75781 R10 2.09177 -0.00521 0.01102 -0.03190 -0.02088 2.07089 R11 2.25824 0.02131 0.01182 0.03783 0.04966 2.30790 R12 2.61722 0.00062 0.00956 0.00493 0.01449 2.63171 R13 2.27877 0.00294 0.00469 0.01385 0.01854 2.29731 R14 2.60176 -0.00255 -0.00352 0.00934 0.00581 2.60758 R15 2.74402 -0.00022 -0.00071 -0.00178 -0.00249 2.74153 R16 2.75793 -0.00477 0.00035 -0.00881 -0.00846 2.74947 R17 2.06551 0.00064 0.00076 0.00198 0.00274 2.06825 R18 2.06611 0.00035 0.00027 0.00095 0.00122 2.06733 R19 2.07053 -0.00064 0.00058 -0.00090 -0.00032 2.07022 R20 2.06782 0.00060 -0.00055 0.00164 0.00109 2.06891 R21 2.07112 -0.00075 0.00006 -0.00240 -0.00234 2.06878 R22 2.07002 -0.00067 -0.00011 -0.00215 -0.00225 2.06777 A1 2.48686 0.01843 0.03517 0.08188 0.12432 2.61117 A2 2.00884 -0.01629 -0.02894 -0.07123 -0.10410 1.90474 A3 1.76988 -0.00116 -0.00664 -0.00445 -0.01490 1.75498 A4 2.25549 -0.00668 -0.01431 -0.11013 -0.12631 2.12918 A5 2.05086 -0.00058 -0.01994 0.03536 0.01389 2.06475 A6 1.96404 0.00744 0.03464 0.08979 0.12321 2.08725 A7 2.07209 0.00136 -0.01471 0.00726 -0.00819 2.06390 A8 2.26895 -0.01062 -0.02259 -0.11362 -0.13697 2.13199 A9 1.94047 0.00925 0.03748 0.11004 0.14674 2.08721 A10 2.44012 0.02402 0.01980 0.09990 0.12673 2.56685 A11 1.85015 -0.00895 -0.02767 -0.08753 -0.11855 1.73160 A12 1.98697 -0.01473 0.00676 -0.01348 -0.01005 1.97692 A13 2.26728 -0.00599 0.00881 -0.02270 -0.01422 2.25306 A14 1.89250 0.00342 0.00403 0.03551 0.03921 1.93171 A15 2.12025 0.00269 -0.01286 -0.00927 -0.02246 2.09779 A16 2.27659 -0.00054 -0.00174 -0.01878 -0.02125 2.25534 A17 1.87256 -0.00079 -0.00600 0.02092 0.01416 1.88673 A18 2.13397 0.00133 0.00740 -0.00283 0.00380 2.13776 A19 2.02487 0.00290 -0.00120 0.00988 0.00868 2.03356 A20 2.04870 -0.00535 -0.00638 -0.00991 -0.01629 2.03240 A21 1.91479 0.00027 0.00133 0.00231 0.00362 1.91842 A22 1.90448 0.00013 0.00060 0.00229 0.00287 1.90736 A23 1.79483 -0.00189 -0.00481 -0.01284 -0.01766 1.77717 A24 1.93513 0.00023 0.00136 0.00472 0.00606 1.94119 A25 1.95352 0.00060 -0.00039 -0.00078 -0.00119 1.95233 A26 1.95555 0.00052 0.00151 0.00321 0.00471 1.96026 A27 1.78497 0.00101 0.00344 0.01070 0.01414 1.79911 A28 1.92630 -0.00075 -0.00155 -0.00760 -0.00918 1.91712 A29 1.90985 -0.00066 -0.00106 -0.00577 -0.00686 1.90299 A30 1.95532 -0.00001 0.00060 0.00216 0.00277 1.95809 A31 1.95693 -0.00015 0.00016 0.00174 0.00190 1.95883 A32 1.92577 0.00052 -0.00138 -0.00102 -0.00246 1.92331 D1 -0.73788 0.01276 -0.02986 0.18490 0.15062 -0.58726 D2 2.58926 0.01068 -0.03592 0.06588 0.03349 2.62276 D3 2.65438 0.00781 -0.02120 0.14997 0.12523 2.77962 D4 -0.30166 0.00573 -0.02726 0.03095 0.00811 -0.29355 D5 0.16153 -0.00105 0.00946 0.00911 0.01818 0.17971 D6 -3.11241 0.00067 -0.00270 -0.00976 -0.01309 -3.12551 D7 3.07191 0.00176 -0.00134 0.03358 0.03303 3.10494 D8 -0.20203 0.00348 -0.01351 0.01471 0.00176 -0.20027 D9 0.89696 -0.00046 -0.00323 -0.01940 -0.01830 0.87866 D10 -2.23210 -0.00099 0.00830 0.04461 0.05683 -2.17527 D11 -2.08929 -0.00086 -0.00421 -0.09878 -0.10691 -2.19620 D12 1.06483 -0.00139 0.00733 -0.03477 -0.03177 1.03306 D13 2.55947 0.01042 -0.04466 0.05127 0.00802 2.56750 D14 -0.44299 0.00806 -0.03004 0.07380 0.04482 -0.39817 D15 -0.65020 0.01071 -0.03947 0.13085 0.09032 -0.55987 D16 2.63053 0.00836 -0.02485 0.15338 0.12712 2.75765 D17 3.11324 -0.00104 -0.00017 -0.05895 -0.06035 3.05289 D18 -0.11428 0.00080 -0.00114 -0.01065 -0.01298 -0.12726 D19 -0.09238 -0.00095 0.00348 0.01340 0.01808 -0.07430 D20 2.96329 0.00089 0.00252 0.06170 0.06545 3.02874 D21 -3.09762 -0.00030 -0.00054 -0.01900 -0.01951 -3.11713 D22 -0.03330 0.00084 -0.00022 0.02339 0.02314 -0.01016 D23 3.09796 0.00085 -0.01361 -0.06754 -0.08152 3.01644 D24 -0.03236 0.00039 -0.00292 -0.00976 -0.01230 -0.04466 D25 -3.01191 -0.00009 0.00000 -0.00014 -0.00014 -3.01205 D26 -0.92874 0.00011 0.00186 0.00475 0.00656 -0.92218 D27 1.19367 -0.00015 -0.00152 -0.00518 -0.00665 1.18702 D28 -0.96187 -0.00026 -0.00169 -0.00563 -0.00731 -0.96918 D29 1.16139 0.00027 0.00123 0.00310 0.00434 1.16574 D30 -3.04302 -0.00006 0.00073 0.00112 0.00184 -3.04117 Item Value Threshold Converged? Maximum Force 0.065530 0.000450 NO RMS Force 0.011800 0.000300 NO Maximum Displacement 0.507450 0.001800 NO RMS Displacement 0.212247 0.001200 NO Predicted change in Energy=-4.264737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009114 1.371829 0.169601 2 6 0 1.039641 0.514681 0.711394 3 6 0 -2.602421 1.324879 0.108540 4 6 0 -1.511691 1.639710 -0.096346 5 1 0 0.887602 -0.085321 1.592152 6 1 0 -3.359111 2.092938 0.134934 7 6 0 -2.977820 -0.065019 0.347322 8 6 0 2.374107 0.546898 0.069843 9 8 0 -4.065337 -0.526730 0.656637 10 8 0 3.070553 1.503800 -0.208000 11 8 0 -1.894294 -0.911814 0.127425 12 8 0 2.705317 -0.741805 -0.295655 13 6 0 3.914481 -0.899816 -1.089287 14 1 0 3.853549 -0.279752 -1.989106 15 1 0 4.783366 -0.631125 -0.481300 16 1 0 3.888286 -1.968699 -1.327925 17 6 0 -2.136820 -2.331824 0.299022 18 1 0 -1.135724 -2.766453 0.212222 19 1 0 -2.583995 -2.516422 1.281078 20 1 0 -2.808287 -2.677397 -0.492823 21 1 0 0.451662 2.148477 -0.470500 22 1 0 -1.428992 2.599223 -0.619243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458811 0.000000 3 C 2.594451 3.779480 0.000000 4 C 1.549267 2.903004 1.153598 0.000000 5 H 2.225092 1.076500 4.045989 3.403434 0.000000 6 H 3.426905 4.708738 1.078513 1.916211 4.990277 7 C 3.302928 4.075364 1.459369 2.291828 4.060973 8 C 2.523927 1.481022 5.037120 4.039961 2.219645 9 O 4.504961 5.210406 2.422599 3.432426 5.059805 10 O 3.105535 2.438903 5.684615 4.585619 3.245170 11 O 2.961538 3.314193 2.346187 2.589736 3.250763 12 O 3.471606 2.316761 5.710222 4.847112 2.701643 13 C 4.705291 3.675317 6.989568 6.072764 4.124986 14 H 4.723124 3.980189 6.975278 6.004388 4.654036 15 H 5.234821 4.092782 7.663139 6.703180 4.446806 16 H 5.347096 4.294272 7.418919 6.610382 4.591085 17 C 4.273281 4.285154 3.691144 4.039825 3.983226 18 H 4.289108 3.968277 4.347522 4.432927 3.631326 19 H 4.794152 4.758451 4.016314 4.507834 4.249588 20 H 4.966931 5.142572 4.052434 4.525015 4.972481 21 H 1.106899 2.100448 3.215746 2.062424 3.071551 22 H 2.035884 3.494289 1.878978 1.095867 4.178953 6 7 8 9 10 6 H 0.000000 7 C 2.201652 0.000000 8 C 5.938372 5.393937 0.000000 9 O 2.762895 1.221288 6.554651 0.000000 10 O 6.465699 6.273148 1.215687 7.469375 0.000000 11 O 3.342795 1.392639 4.511142 2.267550 5.531492 12 O 6.708089 5.759297 1.379871 6.840677 2.276801 13 C 7.959926 7.089749 2.410252 8.177098 2.695598 14 H 7.884393 7.223060 2.666715 8.352826 2.639409 15 H 8.608146 7.825796 2.737887 8.922182 2.750695 16 H 8.435734 7.319416 3.251879 8.323333 3.739140 17 C 4.593413 2.418268 5.356121 2.665602 6.487358 18 H 5.344446 3.272509 4.828818 3.714364 6.008695 19 H 4.812551 2.652616 5.952630 2.557963 7.096016 20 H 4.842889 2.749382 6.129427 2.743502 7.219715 21 H 3.858967 4.162901 2.559847 5.369399 2.709816 22 H 2.133183 3.229753 4.376121 4.283663 4.649191 11 12 13 14 15 11 O 0.000000 12 O 4.622155 0.000000 13 C 5.934845 1.454956 0.000000 14 H 6.157670 2.097548 1.094471 0.000000 15 H 6.711219 2.089258 1.093985 1.805963 0.000000 16 H 6.055846 1.992552 1.095511 1.814086 1.818528 17 C 1.450757 5.131090 6.371522 6.732833 7.168699 18 H 2.005569 4.371583 5.539208 5.993528 6.330578 19 H 2.093173 5.797600 7.103677 7.559019 7.806300 20 H 2.082636 5.846812 6.979338 7.236547 7.862604 21 H 3.902102 3.669232 4.654685 4.446942 5.146839 22 H 3.619585 5.325381 6.404444 6.170109 7.003396 16 17 18 19 20 16 H 0.000000 17 C 6.251457 0.000000 18 H 5.314992 1.094819 0.000000 19 H 6.999809 1.094750 1.817267 0.000000 20 H 6.785553 1.094215 1.817274 1.795256 0.000000 21 H 5.431086 5.231204 5.209841 5.834768 5.823815 22 H 7.045678 5.065516 5.437630 5.578089 5.455378 21 22 21 H 0.000000 22 H 1.939628 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174837 1.332112 -0.111427 2 6 0 -1.087968 0.431756 -0.806897 3 6 0 2.386991 1.441365 0.283889 4 6 0 1.260911 1.681833 0.353925 5 1 0 -0.786111 -0.127164 -1.676001 6 1 0 3.089383 2.254604 0.375972 7 6 0 2.879243 0.086004 0.059292 8 6 0 -2.492665 0.360397 -0.343042 9 8 0 4.025011 -0.297582 -0.118536 10 8 0 -3.279527 1.262896 -0.132715 11 8 0 1.833795 -0.832378 0.114592 12 8 0 -2.783446 -0.957932 -0.057561 13 6 0 -4.071195 -1.216645 0.568272 14 1 0 -4.166013 -0.625378 1.484394 15 1 0 -4.870958 -0.980677 -0.139896 16 1 0 -4.006334 -2.289523 0.780099 17 6 0 2.187922 -2.228197 -0.061417 18 1 0 1.214285 -2.725814 -0.116526 19 1 0 2.767834 -2.351241 -0.981765 20 1 0 2.773824 -2.559232 0.801392 21 1 0 -0.762998 2.056700 0.483775 22 1 0 1.050017 2.615935 0.886750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7952913 0.4034128 0.3404870 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 400.8106773784 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.009808 0.001082 0.011758 Ang= 1.76 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) = -0.824744797034E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 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 0.060012660 -0.056431079 -0.000939634 2 6 -0.098635106 0.062156483 -0.028356858 3 6 -0.335843422 -0.127948656 0.074765902 4 6 0.424283753 0.122487305 -0.042929169 5 1 -0.002240940 -0.008265760 -0.004529728 6 1 -0.031348338 0.002365994 -0.007383710 7 6 -0.031153152 -0.039806550 0.018891060 8 6 -0.004324671 0.012274088 -0.001627190 9 8 0.016499739 0.007978814 -0.004887055 10 8 -0.004169564 -0.009425181 0.002666672 11 8 -0.005144431 0.004994771 0.000717818 12 8 -0.000347660 0.003766858 0.002041789 13 6 -0.000783191 -0.000243299 0.001615405 14 1 0.000245940 0.000280176 0.000331312 15 1 0.000217374 0.000101736 -0.000360100 16 1 0.000734954 -0.000202012 -0.000140459 17 6 -0.002839882 -0.000014837 0.000596573 18 1 0.000227068 0.000983734 -0.000249760 19 1 0.000198080 -0.000474404 0.000528269 20 1 0.000204727 -0.000381531 -0.000489356 21 1 0.006400798 -0.002275659 -0.003748961 22 1 0.007805265 0.028079009 -0.006512820 ------------------------------------------------------------------- Cartesian Forces: Max 0.424283753 RMS 0.073703809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.413236738 RMS 0.049807665 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 6.99D-02 DEPred=-4.26D-02 R=-1.64D+00 Trust test=-1.64D+00 RLast= 7.39D-01 DXMaxT set to 1.20D+00 ITU= -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69844. Iteration 1 RMS(Cart)= 0.12750998 RMS(Int)= 0.01739362 Iteration 2 RMS(Cart)= 0.03282082 RMS(Int)= 0.00072754 Iteration 3 RMS(Cart)= 0.00084005 RMS(Int)= 0.00058316 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00058316 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058316 Iteration 1 RMS(Cart)= 0.00077365 RMS(Int)= 0.00007739 Iteration 2 RMS(Cart)= 0.00011825 RMS(Int)= 0.00008225 Iteration 3 RMS(Cart)= 0.00001807 RMS(Int)= 0.00008379 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00008404 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00008408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75675 -0.13631 -0.08306 0.00000 -0.08481 2.67195 R2 2.92769 -0.06086 0.03214 0.00000 0.03000 2.95769 R3 2.09174 0.00324 0.03475 0.00000 0.03475 2.12649 R4 7.14218 0.01331 0.00000 0.00000 0.00000 7.14218 R5 2.03429 0.00122 0.01095 0.00000 0.01095 2.04524 R6 2.79873 -0.00941 0.03068 0.00000 0.03068 2.82941 R7 2.17998 0.41324 0.36967 0.00000 0.36798 2.54796 R8 2.03809 0.02350 0.05316 0.00000 0.05316 2.09126 R9 2.75781 0.03358 0.03995 0.00000 0.03995 2.79776 R10 2.07089 0.02828 0.01458 0.00000 0.01458 2.08547 R11 2.30790 -0.01895 -0.03468 0.00000 -0.03468 2.27322 R12 2.63171 -0.00900 -0.01012 0.00000 -0.01012 2.62159 R13 2.29731 -0.01042 -0.01295 0.00000 -0.01295 2.28437 R14 2.60758 -0.00437 -0.00406 0.00000 -0.00406 2.60352 R15 2.74153 0.00030 0.00174 0.00000 0.00174 2.74327 R16 2.74947 -0.00044 0.00591 0.00000 0.00591 2.75538 R17 2.06825 -0.00013 -0.00192 0.00000 -0.00192 2.06634 R18 2.06733 0.00000 -0.00085 0.00000 -0.00085 2.06648 R19 2.07022 0.00021 0.00022 0.00000 0.00022 2.07044 R20 2.06891 -0.00016 -0.00076 0.00000 -0.00076 2.06815 R21 2.06878 0.00047 0.00163 0.00000 0.00163 2.07041 R22 2.06777 0.00035 0.00157 0.00000 0.00157 2.06934 A1 2.61117 -0.06236 -0.08683 0.00000 -0.08905 2.52212 A2 1.90474 0.02417 0.07271 0.00000 0.07386 1.97859 A3 1.75498 0.03704 0.01040 0.00000 0.01152 1.76650 A4 2.12918 0.00277 0.08822 0.00000 0.08869 2.21787 A5 2.06475 -0.00355 -0.00970 0.00000 -0.00941 2.05534 A6 2.08725 0.00075 -0.08605 0.00000 -0.08586 2.00138 A7 2.06390 0.00950 0.00572 0.00000 0.00590 2.06980 A8 2.13199 0.01931 0.09566 0.00000 0.09583 2.22782 A9 2.08721 -0.02880 -0.10249 0.00000 -0.10233 1.98488 A10 2.56685 -0.05246 -0.08851 0.00000 -0.09077 2.47608 A11 1.73160 0.02048 0.08280 0.00000 0.08389 1.81549 A12 1.97692 0.03148 0.00702 0.00000 0.00811 1.98503 A13 2.25306 -0.00269 0.00993 0.00000 0.01000 2.26306 A14 1.93171 0.00329 -0.02739 0.00000 -0.02732 1.90440 A15 2.09779 -0.00062 0.01569 0.00000 0.01576 2.11355 A16 2.25534 0.00243 0.01484 0.00000 0.01501 2.27035 A17 1.88673 -0.00022 -0.00989 0.00000 -0.00972 1.87701 A18 2.13776 -0.00188 -0.00265 0.00000 -0.00247 2.13529 A19 2.03356 -0.00283 -0.00607 0.00000 -0.00607 2.02749 A20 2.03240 -0.00152 0.01138 0.00000 0.01138 2.04378 A21 1.91842 -0.00023 -0.00253 0.00000 -0.00252 1.91589 A22 1.90736 0.00029 -0.00201 0.00000 -0.00200 1.90536 A23 1.77717 0.00119 0.01234 0.00000 0.01234 1.78951 A24 1.94119 -0.00062 -0.00423 0.00000 -0.00423 1.93696 A25 1.95233 0.00003 0.00083 0.00000 0.00083 1.95317 A26 1.96026 -0.00051 -0.00329 0.00000 -0.00329 1.95697 A27 1.79911 -0.00206 -0.00988 0.00000 -0.00988 1.78923 A28 1.91712 0.00096 0.00641 0.00000 0.00642 1.92353 A29 1.90299 0.00055 0.00479 0.00000 0.00480 1.90779 A30 1.95809 0.00012 -0.00193 0.00000 -0.00194 1.95616 A31 1.95883 -0.00001 -0.00133 0.00000 -0.00133 1.95750 A32 1.92331 0.00036 0.00172 0.00000 0.00173 1.92504 D1 -0.58726 0.00779 -0.10520 0.00000 -0.10435 -0.69161 D2 2.62276 0.00810 -0.02339 0.00000 -0.02409 2.59867 D3 2.77962 0.00646 -0.08747 0.00000 -0.08677 2.69284 D4 -0.29355 0.00676 -0.00566 0.00000 -0.00652 -0.30007 D5 0.17971 -0.00185 -0.01269 0.00000 -0.01261 0.16710 D6 -3.12551 0.00039 0.00914 0.00000 0.00926 -3.11624 D7 3.10494 -0.00025 -0.02307 0.00000 -0.02325 3.08169 D8 -0.20027 0.00199 -0.00123 0.00000 -0.00138 -0.20165 D9 0.87866 0.00076 0.01278 0.00000 0.01183 0.89049 D10 -2.17527 -0.00343 -0.03969 0.00000 -0.04055 -2.21582 D11 -2.19620 0.00097 0.07467 0.00000 0.07553 -2.12067 D12 1.03306 -0.00322 0.02219 0.00000 0.02314 1.05621 D13 2.56750 0.01032 -0.00560 0.00000 -0.00591 2.56158 D14 -0.39817 0.00973 -0.03130 0.00000 -0.03155 -0.42971 D15 -0.55987 0.00987 -0.06309 0.00000 -0.06284 -0.62271 D16 2.75765 0.00927 -0.08879 0.00000 -0.08848 2.66918 D17 3.05289 0.00041 0.04215 0.00000 0.04245 3.09533 D18 -0.12726 -0.00018 0.00906 0.00000 0.00935 -0.11791 D19 -0.07430 -0.00037 -0.01263 0.00000 -0.01292 -0.08721 D20 3.02874 -0.00096 -0.04571 0.00000 -0.04601 2.98273 D21 -3.11713 0.00049 0.01363 0.00000 0.01362 -3.10351 D22 -0.01016 -0.00011 -0.01616 0.00000 -0.01616 -0.02632 D23 3.01644 0.00370 0.05694 0.00000 0.05704 3.07347 D24 -0.04466 -0.00041 0.00859 0.00000 0.00849 -0.03617 D25 -3.01205 -0.00013 0.00009 0.00000 0.00009 -3.01196 D26 -0.92218 -0.00067 -0.00458 0.00000 -0.00457 -0.92675 D27 1.18702 0.00072 0.00465 0.00000 0.00464 1.19165 D28 -0.96918 0.00041 0.00511 0.00000 0.00511 -0.96407 D29 1.16574 -0.00032 -0.00303 0.00000 -0.00304 1.16270 D30 -3.04117 -0.00015 -0.00129 0.00000 -0.00129 -3.04246 Item Value Threshold Converged? Maximum Force 0.410874 0.000450 NO RMS Force 0.050081 0.000300 NO Maximum Displacement 0.361561 0.001800 NO RMS Displacement 0.149914 0.001200 NO Predicted change in Energy=-3.447735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088015 1.541220 0.113231 2 6 0 1.053432 0.663746 0.658408 3 6 0 -2.651148 1.270689 0.220028 4 6 0 -1.443507 1.765451 -0.118779 5 1 0 0.979963 0.106009 1.583014 6 1 0 -3.502006 1.971460 0.318128 7 6 0 -3.018118 -0.146498 0.440998 8 6 0 2.398644 0.612742 0.002981 9 8 0 -4.067878 -0.623295 0.784105 10 8 0 3.155593 1.508169 -0.291159 11 8 0 -1.943344 -0.953106 0.096322 12 8 0 2.669813 -0.706639 -0.286534 13 6 0 3.902034 -0.987412 -1.013726 14 1 0 3.923536 -0.409873 -1.941970 15 1 0 4.757684 -0.740561 -0.379105 16 1 0 3.826006 -2.063777 -1.203620 17 6 0 -2.155526 -2.384801 0.208531 18 1 0 -1.154971 -2.788020 0.024006 19 1 0 -2.522434 -2.635723 1.209924 20 1 0 -2.876283 -2.704661 -0.551291 21 1 0 0.528861 2.325244 -0.562962 22 1 0 -1.493406 2.719894 -0.670544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413934 0.000000 3 C 2.754561 3.779480 0.000000 4 C 1.565142 2.837689 1.348324 0.000000 5 H 2.239568 1.082296 4.049590 3.394563 0.000000 6 H 3.621511 4.751623 1.106645 2.114414 5.016762 7 C 3.550196 4.157076 1.480511 2.539350 4.165647 8 C 2.492635 1.497257 5.097097 4.013189 2.183102 9 O 4.733566 5.282054 2.431560 3.661780 5.162446 10 O 3.094294 2.456381 5.834034 4.609515 3.195613 11 O 3.216888 3.451205 2.336996 2.772482 3.446404 12 O 3.446500 2.320250 5.699040 4.801955 2.647867 13 C 4.712828 3.692816 7.040267 6.078979 4.059202 14 H 4.768840 4.018970 7.122148 6.071343 4.621283 15 H 5.220606 4.095118 7.700316 6.693476 4.340249 16 H 5.357488 4.312041 7.422867 6.603607 4.535775 17 C 4.522853 4.448982 3.688954 4.223588 4.233749 18 H 4.505030 4.146589 4.330138 4.564837 3.919675 19 H 5.046189 4.896680 4.031936 4.722273 4.463527 20 H 5.220743 5.315279 4.055740 4.714002 5.227404 21 H 1.125289 2.127791 3.440584 2.097832 3.119889 22 H 2.122374 3.532739 2.057591 1.103584 4.245996 6 7 8 9 10 6 H 0.000000 7 C 2.176003 0.000000 8 C 6.063258 5.487223 0.000000 9 O 2.696311 1.202935 6.629770 0.000000 10 O 6.701455 6.433404 1.208834 7.607750 0.000000 11 O 3.321401 1.387284 4.616649 2.257314 5.675136 12 O 6.754938 5.761565 1.377722 6.822734 2.267460 13 C 8.083846 7.121226 2.419581 8.178281 2.703184 14 H 8.118957 7.344008 2.674672 8.446285 2.644579 15 H 8.721449 7.841465 2.746359 8.902660 2.762466 16 H 8.502859 7.295393 3.264507 8.266768 3.747110 17 C 4.560924 2.410002 5.456004 2.662947 6.604005 18 H 5.314860 3.259270 4.918720 3.707940 6.094057 19 H 4.793849 2.652016 6.018823 2.572856 7.187842 20 H 4.797241 2.747536 6.255976 2.745045 7.362006 21 H 4.141180 4.438300 2.597891 5.624809 2.764274 22 H 2.360530 3.431687 4.476804 4.463275 4.819274 11 12 13 14 15 11 O 0.000000 12 O 4.635574 0.000000 13 C 5.949943 1.458084 0.000000 14 H 6.234582 2.097703 1.093457 0.000000 15 H 6.721233 2.090197 1.093534 1.802139 0.000000 16 H 6.017378 2.004907 1.095628 1.813855 1.816246 17 C 1.451676 5.132759 6.335664 6.743885 7.130309 18 H 1.998418 4.365496 5.467392 5.942379 6.270093 19 H 2.099203 5.737611 6.995379 7.512613 7.688742 20 H 2.087516 5.900964 7.007736 7.310100 7.884464 21 H 4.158609 3.721881 4.749229 4.572345 5.226462 22 H 3.779081 5.405644 6.555354 6.383982 7.150931 16 17 18 19 20 16 H 0.000000 17 C 6.154344 0.000000 18 H 5.180900 1.094415 0.000000 19 H 6.815791 1.095615 1.816467 0.000000 20 H 6.764388 1.095048 1.816819 1.797732 0.000000 21 H 5.526763 5.475916 5.415283 6.088079 6.074132 22 H 7.173829 5.221982 5.561840 5.768682 5.599319 21 22 21 H 0.000000 22 H 2.063222 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310357 1.483437 -0.049053 2 6 0 -1.117777 0.560672 -0.753173 3 6 0 2.431212 1.430174 0.212804 4 6 0 1.152225 1.813942 0.399597 5 1 0 -0.874799 0.054210 -1.678280 6 1 0 3.226594 2.198277 0.258071 7 6 0 2.940568 0.057413 -0.006280 8 6 0 -2.529998 0.375455 -0.291538 9 8 0 4.062744 -0.320432 -0.218430 10 8 0 -3.391098 1.195091 -0.072487 11 8 0 1.899695 -0.844914 0.157875 12 8 0 -2.727489 -0.973020 -0.089716 13 6 0 -4.018766 -1.381723 0.450262 14 1 0 -4.212556 -0.851705 1.386839 15 1 0 -4.798821 -1.172094 -0.286884 16 1 0 -3.880134 -2.456738 0.610028 17 6 0 2.242785 -2.249154 0.024604 18 1 0 1.263342 -2.736510 0.054951 19 1 0 2.760453 -2.423831 -0.925070 20 1 0 2.878854 -2.547762 0.864473 21 1 0 -0.901447 2.198585 0.587698 22 1 0 1.048349 2.742478 0.986903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6944688 0.3973515 0.3312975 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 397.0409250178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002240 0.000264 0.004449 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.007619 -0.000818 -0.007320 Ang= -1.21 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) = -0.161680892788 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9958 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 0.009331259 -0.041327114 -0.012870166 2 6 -0.059391268 0.053931082 -0.023011214 3 6 0.017824042 -0.010433757 0.001399921 4 6 0.042932376 0.002613402 0.030930577 5 1 -0.009360086 -0.008008855 -0.006264498 6 1 -0.000140241 -0.005920231 -0.010120457 7 6 0.017367729 0.006053876 0.001199705 8 6 -0.007235362 0.005440901 0.003956028 9 8 -0.008289712 -0.000618568 0.003581034 10 8 -0.000930377 -0.000903396 0.000030709 11 8 -0.002627786 0.000815791 0.001784520 12 8 0.000286399 -0.000151648 0.000288534 13 6 -0.001978503 0.001712707 0.002103423 14 1 0.000071159 0.000352513 -0.000259789 15 1 0.000226724 0.000093264 0.000085036 16 1 -0.000445025 0.000345097 0.000473536 17 6 -0.000657820 -0.000389373 0.000044252 18 1 0.000303289 -0.000198215 -0.000163042 19 1 0.000366591 0.000292317 -0.000209510 20 1 0.000444731 0.000288449 -0.000021528 21 1 0.002438398 -0.010397752 0.002234876 22 1 -0.000536517 0.006409514 0.004808053 ------------------------------------------------------------------- Cartesian Forces: Max 0.059391268 RMS 0.014152076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060666859 RMS 0.009778339 Search for a local minimum. Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00234 0.00465 0.00673 0.00690 Eigenvalues --- 0.00753 0.00978 0.00993 0.01022 0.01131 Eigenvalues --- 0.01490 0.01914 0.01972 0.02032 0.02877 Eigenvalues --- 0.10221 0.10273 0.10895 0.10925 0.12031 Eigenvalues --- 0.14356 0.15741 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16085 0.20363 Eigenvalues --- 0.21042 0.21276 0.24232 0.24734 0.24928 Eigenvalues --- 0.24993 0.25023 0.25087 0.26779 0.31883 Eigenvalues --- 0.32235 0.33290 0.34165 0.34171 0.34284 Eigenvalues --- 0.34296 0.34336 0.34339 0.35315 0.37145 Eigenvalues --- 0.37735 0.37833 0.39907 0.49215 0.49592 Eigenvalues --- 0.55632 0.71522 0.98877 1.022351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40779552D-02 EMin= 1.31101006D-03 Quartic linear search produced a step of -0.01218. Iteration 1 RMS(Cart)= 0.24566851 RMS(Int)= 0.02700869 Iteration 2 RMS(Cart)= 0.06715060 RMS(Int)= 0.00200932 Iteration 3 RMS(Cart)= 0.00305918 RMS(Int)= 0.00043459 Iteration 4 RMS(Cart)= 0.00000554 RMS(Int)= 0.00043458 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043458 Iteration 1 RMS(Cart)= 0.00021839 RMS(Int)= 0.00002104 Iteration 2 RMS(Cart)= 0.00003445 RMS(Int)= 0.00002239 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00002284 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67195 -0.06067 -0.00042 -0.08306 -0.08301 2.58894 R2 2.95769 -0.02814 0.00020 0.01718 0.01796 2.97564 R3 2.12649 -0.00763 0.00018 -0.01850 -0.01832 2.10817 R4 7.14218 -0.04252 0.00000 0.00000 0.00000 7.14218 R5 2.04524 -0.00059 0.00006 0.00571 0.00577 2.05101 R6 2.82941 -0.01215 0.00016 -0.01334 -0.01318 2.81623 R7 2.54796 0.01464 0.00196 0.00152 0.00395 2.55191 R8 2.09126 -0.00454 0.00028 -0.00919 -0.00891 2.08234 R9 2.79776 -0.00676 0.00021 -0.00601 -0.00580 2.79196 R10 2.08547 0.00316 0.00008 -0.00311 -0.00304 2.08244 R11 2.27322 0.00850 -0.00018 0.00930 0.00912 2.28234 R12 2.62159 -0.00251 -0.00005 -0.00556 -0.00561 2.61597 R13 2.28437 -0.00126 -0.00007 0.00010 0.00004 2.28440 R14 2.60352 -0.00318 -0.00002 -0.00446 -0.00449 2.59903 R15 2.74327 -0.00009 0.00001 0.00030 0.00031 2.74358 R16 2.75538 -0.00348 0.00003 -0.00929 -0.00926 2.74612 R17 2.06634 0.00041 -0.00001 0.00068 0.00067 2.06701 R18 2.06648 0.00025 0.00000 0.00050 0.00050 2.06698 R19 2.07044 -0.00039 0.00000 -0.00146 -0.00146 2.06898 R20 2.06815 0.00038 0.00000 0.00143 0.00143 2.06957 R21 2.07041 -0.00038 0.00001 -0.00114 -0.00113 2.06928 R22 2.06934 -0.00036 0.00001 -0.00099 -0.00098 2.06836 A1 2.52212 0.00469 -0.00043 0.00882 0.00755 2.52967 A2 1.97859 -0.00932 0.00037 0.01212 0.01080 1.98939 A3 1.76650 0.00518 0.00004 -0.00452 -0.00620 1.76030 A4 2.21787 -0.00398 0.00046 -0.00861 -0.00819 2.20969 A5 2.05534 -0.00131 -0.00005 0.01822 0.01813 2.07347 A6 2.00138 0.00538 -0.00045 -0.00782 -0.00831 1.99308 A7 2.06980 0.00383 0.00003 0.03034 0.03021 2.10001 A8 2.22782 -0.00306 0.00050 -0.00612 -0.00575 2.22207 A9 1.98488 -0.00076 -0.00054 -0.02528 -0.02594 1.95893 A10 2.47608 0.01038 -0.00044 0.02583 0.02504 2.50112 A11 1.81549 -0.00418 0.00042 -0.02317 -0.02399 1.79151 A12 1.98503 -0.00593 0.00002 0.00587 0.00467 1.98970 A13 2.26306 -0.00476 0.00005 -0.01730 -0.01737 2.24569 A14 1.90440 0.00289 -0.00014 0.01007 0.00981 1.91421 A15 2.11355 0.00192 0.00008 0.00899 0.00896 2.12250 A16 2.27035 0.00035 0.00008 0.00011 -0.00105 2.26930 A17 1.87701 -0.00067 -0.00005 0.00468 0.00339 1.88040 A18 2.13529 0.00037 -0.00002 -0.00198 -0.00323 2.13206 A19 2.02749 0.00121 -0.00003 0.00613 0.00609 2.03358 A20 2.04378 -0.00423 0.00006 -0.01227 -0.01221 2.03158 A21 1.91589 0.00012 -0.00001 -0.00027 -0.00028 1.91561 A22 1.90536 0.00018 -0.00001 0.00019 0.00018 1.90553 A23 1.78951 -0.00097 0.00006 -0.00344 -0.00337 1.78614 A24 1.93696 -0.00003 -0.00002 -0.00010 -0.00012 1.93685 A25 1.95317 0.00043 0.00000 0.00277 0.00278 1.95595 A26 1.95697 0.00021 -0.00002 0.00055 0.00054 1.95751 A27 1.78923 0.00009 -0.00005 -0.00074 -0.00079 1.78844 A28 1.92353 -0.00024 0.00003 -0.00029 -0.00026 1.92328 A29 1.90779 -0.00030 0.00003 -0.00125 -0.00123 1.90656 A30 1.95616 0.00003 -0.00001 -0.00025 -0.00026 1.95590 A31 1.95750 -0.00011 -0.00001 -0.00104 -0.00104 1.95646 A32 1.92504 0.00047 0.00001 0.00319 0.00320 1.92823 D1 -0.69161 0.01133 -0.00056 0.28277 0.28238 -0.40923 D2 2.59867 0.01005 -0.00011 0.26786 0.26792 2.86659 D3 2.69284 0.00732 -0.00047 0.15977 0.15912 2.85197 D4 -0.30007 0.00604 -0.00002 0.14486 0.14467 -0.15540 D5 0.16710 -0.00120 -0.00007 -0.08381 -0.08355 0.08355 D6 -3.11624 0.00063 0.00005 0.00643 0.00643 -3.10981 D7 3.08169 0.00137 -0.00012 0.03228 0.03222 3.11391 D8 -0.20165 0.00320 0.00000 0.12252 0.12220 -0.07945 D9 0.89049 0.00001 0.00008 0.02972 0.02980 0.92029 D10 -2.21582 -0.00163 -0.00020 -0.06286 -0.06304 -2.27886 D11 -2.12067 -0.00039 0.00038 0.01705 0.01742 -2.10325 D12 1.05621 -0.00203 0.00011 -0.07553 -0.07543 0.98078 D13 2.56158 0.01078 -0.00003 0.30246 0.30284 2.86443 D14 -0.42971 0.00860 -0.00016 0.20798 0.20785 -0.22187 D15 -0.62271 0.01085 -0.00033 0.26925 0.26888 -0.35383 D16 2.66918 0.00867 -0.00047 0.17476 0.17388 2.84306 D17 3.09533 -0.00072 0.00022 -0.00462 -0.00456 3.09078 D18 -0.11791 0.00034 0.00004 0.02478 0.02450 -0.09341 D19 -0.08721 -0.00055 -0.00006 -0.03535 -0.03509 -0.12230 D20 2.98273 0.00051 -0.00024 -0.00595 -0.00603 2.97670 D21 -3.10351 -0.00006 0.00007 -0.00749 -0.00761 -3.11112 D22 -0.02632 0.00056 -0.00009 0.01764 0.01775 -0.00857 D23 3.07347 0.00167 0.00030 0.08211 0.08235 -3.12736 D24 -0.03617 0.00018 0.00005 -0.00176 -0.00166 -0.03783 D25 -3.01196 -0.00010 0.00000 -0.00162 -0.00162 -3.01357 D26 -0.92675 -0.00012 -0.00002 -0.00244 -0.00247 -0.92922 D27 1.19165 0.00011 0.00002 0.00052 0.00054 1.19220 D28 -0.96407 -0.00006 0.00003 0.00011 0.00014 -0.96393 D29 1.16270 0.00010 -0.00002 -0.00006 -0.00007 1.16263 D30 -3.04246 -0.00009 -0.00001 -0.00113 -0.00113 -3.04360 Item Value Threshold Converged? Maximum Force 0.054428 0.000450 NO RMS Force 0.008430 0.000300 NO Maximum Displacement 0.942957 0.001800 NO RMS Displacement 0.300270 0.001200 NO Predicted change in Energy=-1.790124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087458 1.371985 0.006220 2 6 0 0.979629 0.406558 0.392100 3 6 0 -2.684743 1.302214 0.158340 4 6 0 -1.438188 1.740808 -0.119782 5 1 0 0.800421 -0.392983 1.103858 6 1 0 -3.538773 1.997919 0.128812 7 6 0 -3.104733 -0.087334 0.433283 8 6 0 2.394862 0.513893 -0.062368 9 8 0 -4.200244 -0.499719 0.730736 10 8 0 3.172774 1.434730 0.028394 11 8 0 -2.032490 -0.943381 0.249428 12 8 0 2.760135 -0.704011 -0.586647 13 6 0 4.124606 -0.814569 -1.074231 14 1 0 4.318214 -0.030682 -1.812110 15 1 0 4.815387 -0.736566 -0.229762 16 1 0 4.132415 -1.813097 -1.523218 17 6 0 -2.292199 -2.358539 0.443631 18 1 0 -1.289410 -2.794032 0.379131 19 1 0 -2.751873 -2.527609 1.423005 20 1 0 -2.949125 -2.717537 -0.354842 21 1 0 0.557932 2.248338 -0.498959 22 1 0 -1.407097 2.743870 -0.575035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370009 0.000000 3 C 2.777248 3.779480 0.000000 4 C 1.574643 2.808574 1.350414 0.000000 5 H 2.197325 1.085348 3.989243 3.325918 0.000000 6 H 3.681898 4.797678 1.101928 2.130813 5.049329 7 C 3.535827 4.114322 1.477440 2.534829 3.974081 8 C 2.462750 1.490284 5.145148 4.025032 2.173649 9 O 4.734193 5.269450 2.423086 3.656816 5.015701 10 O 3.086034 2.449347 5.860456 4.623484 3.182014 11 O 3.148689 3.303869 2.340176 2.773875 3.009712 12 O 3.435761 2.315493 5.850354 4.880678 2.606727 13 C 4.716668 3.678608 7.236521 6.195611 3.996500 14 H 4.813845 4.024409 7.395992 6.256062 4.583558 15 H 5.182180 4.050492 7.781979 6.727309 4.244591 16 H 5.370810 4.305272 7.681565 6.755108 4.474420 17 C 4.446448 4.284072 3.692775 4.225094 3.723386 18 H 4.403467 3.923325 4.333005 4.564628 3.264607 19 H 5.027515 4.857593 4.033785 4.724970 4.156594 20 H 5.106407 5.074742 4.060991 4.713282 4.646553 21 H 1.115594 2.089012 3.441241 2.094244 3.099097 22 H 2.110361 3.477764 2.061211 1.101978 4.187083 6 7 8 9 10 6 H 0.000000 7 C 2.151598 0.000000 8 C 6.119388 5.554520 0.000000 9 O 2.652933 1.207760 6.719512 0.000000 10 O 6.735883 6.472071 1.208853 7.654853 0.000000 11 O 3.306763 1.384313 4.671435 2.264432 5.727044 12 O 6.891194 5.984750 1.375348 7.086898 2.263351 13 C 8.251350 7.420567 2.404307 8.524093 2.679759 14 H 8.343540 7.755330 2.656585 8.902258 2.616662 15 H 8.797612 7.974299 2.729581 9.069744 2.734840 16 H 8.723541 7.693014 3.250854 8.731465 3.725156 17 C 4.542222 2.412196 5.520456 2.679231 6.665375 18 H 5.299537 3.259531 4.971031 3.722963 6.157640 19 H 4.772268 2.656878 6.160028 2.586378 7.262679 20 H 4.776728 2.750150 6.251870 2.768121 7.407148 21 H 4.152084 4.442923 2.563830 5.630650 2.788809 22 H 2.365563 3.451723 4.437400 4.475219 4.801374 11 12 13 14 15 11 O 0.000000 12 O 4.870891 0.000000 13 C 6.299087 1.453183 0.000000 14 H 6.739021 2.093500 1.093813 0.000000 15 H 6.867737 2.086261 1.093797 1.802576 0.000000 16 H 6.473386 1.997596 1.094855 1.815208 1.816149 17 C 1.451839 5.415257 6.772232 7.362394 7.321341 18 H 1.998475 4.658297 5.944923 6.624431 6.470894 19 H 2.098707 6.143814 7.513765 8.166195 7.950025 20 H 2.086383 6.058356 7.360468 7.883974 8.014209 21 H 4.178210 3.684257 4.736402 4.588902 5.206539 22 H 3.829710 5.408682 6.596319 6.481334 7.138065 16 17 18 19 20 16 H 0.000000 17 C 6.741043 0.000000 18 H 5.829009 1.095171 0.000000 19 H 7.522245 1.095016 1.816440 0.000000 20 H 7.234039 1.094528 1.816376 1.798811 0.000000 21 H 5.506477 5.498640 5.441435 6.120329 6.081130 22 H 7.235413 5.277847 5.620734 5.795608 5.679200 21 22 21 H 0.000000 22 H 2.027974 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307902 1.323296 -0.005576 2 6 0 -1.065226 0.303563 -0.518928 3 6 0 2.455380 1.447621 0.243265 4 6 0 1.154057 1.795175 0.340125 5 1 0 -0.729846 -0.472245 -1.199826 6 1 0 3.245204 2.200337 0.397677 7 6 0 3.007265 0.094212 0.027548 8 6 0 -2.535053 0.306689 -0.272874 9 8 0 4.160418 -0.237401 -0.110133 10 8 0 -3.354752 1.172571 -0.472043 11 8 0 1.982688 -0.836353 0.052353 12 8 0 -2.885157 -0.940354 0.189611 13 6 0 -4.294291 -1.151500 0.475096 14 1 0 -4.646533 -0.392647 1.179719 15 1 0 -4.860433 -1.110438 -0.459885 16 1 0 -4.296164 -2.153977 0.915260 17 6 0 2.366565 -2.227466 -0.106646 18 1 0 1.398078 -2.732149 -0.188672 19 1 0 2.972838 -2.351442 -1.010041 20 1 0 2.925674 -2.550566 0.777093 21 1 0 -0.906548 2.158271 0.429150 22 1 0 0.987388 2.787618 0.789160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8443563 0.3752878 0.3196950 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 396.4529138018 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.019262 0.003480 0.002080 Ang= 2.26 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) = -0.179463027914 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9954 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019082644 -0.009553654 -0.013141144 2 6 -0.040880905 0.033413705 -0.002277886 3 6 0.026026527 -0.009860071 -0.003304947 4 6 0.035995467 -0.009058246 0.017515946 5 1 -0.006745410 -0.005477188 -0.006096048 6 1 0.001896979 -0.001856970 -0.004249121 7 6 0.009033532 0.000395311 0.003410685 8 6 -0.002041537 0.000406784 0.008791556 9 8 -0.001139666 0.000490093 0.000589335 10 8 -0.001821361 0.000762813 -0.002616392 11 8 -0.002644796 0.000256950 0.001419532 12 8 -0.000750186 -0.000427562 -0.001022466 13 6 -0.000194844 -0.000216561 -0.000016651 14 1 0.000580317 0.000198672 -0.000323236 15 1 0.000417309 0.000070588 0.000071783 16 1 0.000255543 -0.000274273 -0.000138896 17 6 -0.000209952 -0.000148445 0.000060492 18 1 -0.000115759 -0.000172458 -0.000173473 19 1 0.000096755 0.000204753 -0.000004373 20 1 0.000203801 0.000094435 -0.000090897 21 1 0.002631615 -0.004747534 -0.001685646 22 1 -0.001510783 0.005498860 0.003281848 ------------------------------------------------------------------- Cartesian Forces: Max 0.040880905 RMS 0.009773278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041482461 RMS 0.006437509 Search for a local minimum. Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.78D-02 DEPred=-1.79D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.00D-01 DXNew= 2.0182D+00 2.1010D+00 Trust test= 9.93D-01 RLast= 7.00D-01 DXMaxT set to 2.02D+00 ITU= 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00234 0.00463 0.00677 0.00690 Eigenvalues --- 0.00976 0.00979 0.00993 0.01098 0.01445 Eigenvalues --- 0.01557 0.01900 0.01955 0.02031 0.02874 Eigenvalues --- 0.09631 0.10238 0.10297 0.10906 0.10942 Eigenvalues --- 0.13762 0.15755 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16015 0.16109 0.18859 Eigenvalues --- 0.20744 0.21046 0.23641 0.24460 0.24928 Eigenvalues --- 0.25007 0.25081 0.25142 0.25638 0.31020 Eigenvalues --- 0.32161 0.33013 0.34162 0.34168 0.34276 Eigenvalues --- 0.34295 0.34332 0.34338 0.34829 0.35808 Eigenvalues --- 0.37736 0.37889 0.38064 0.49259 0.49603 Eigenvalues --- 0.52796 0.62452 0.98961 1.022161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09530431D-02 EMin= 1.40108899D-03 Quartic linear search produced a step of 0.79798. Iteration 1 RMS(Cart)= 0.24198263 RMS(Int)= 0.05103200 Iteration 2 RMS(Cart)= 0.14135457 RMS(Int)= 0.00902836 Iteration 3 RMS(Cart)= 0.01332095 RMS(Int)= 0.00370443 Iteration 4 RMS(Cart)= 0.00009655 RMS(Int)= 0.00370404 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00370404 Iteration 1 RMS(Cart)= 0.00046784 RMS(Int)= 0.00004698 Iteration 2 RMS(Cart)= 0.00007692 RMS(Int)= 0.00005011 Iteration 3 RMS(Cart)= 0.00001265 RMS(Int)= 0.00005117 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00005136 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00005139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58894 -0.02056 -0.06624 -0.01548 -0.08067 2.50827 R2 2.97564 -0.02884 0.01433 -0.08001 -0.06441 2.91123 R3 2.10817 -0.00186 -0.01462 -0.01059 -0.02521 2.08295 R4 7.14218 -0.04148 0.00000 0.00000 0.00000 7.14218 R5 2.05101 0.00115 0.00460 0.00471 0.00931 2.06032 R6 2.81623 -0.00479 -0.01052 -0.02618 -0.03670 2.77953 R7 2.55191 0.00577 0.00315 0.03672 0.04093 2.59284 R8 2.08234 -0.00253 -0.00711 -0.01980 -0.02691 2.05543 R9 2.79196 -0.00157 -0.00463 -0.00283 -0.00746 2.78449 R10 2.08244 0.00361 -0.00242 0.01042 0.00799 2.09043 R11 2.28234 0.00101 0.00728 0.00637 0.01365 2.29598 R12 2.61597 -0.00237 -0.00448 -0.00296 -0.00744 2.60854 R13 2.28440 -0.00079 0.00003 -0.00009 -0.00006 2.28434 R14 2.59903 0.00120 -0.00358 0.00586 0.00228 2.60131 R15 2.74358 0.00000 0.00025 -0.00036 -0.00012 2.74346 R16 2.74612 0.00115 -0.00739 0.00694 -0.00045 2.74567 R17 2.06701 0.00046 0.00054 0.00242 0.00296 2.06996 R18 2.06698 0.00032 0.00040 0.00160 0.00200 2.06897 R19 2.06898 0.00031 -0.00117 0.00203 0.00087 2.06984 R20 2.06957 -0.00003 0.00114 -0.00037 0.00077 2.07034 R21 2.06928 -0.00008 -0.00090 -0.00040 -0.00130 2.06798 R22 2.06836 -0.00009 -0.00078 -0.00047 -0.00125 2.06710 A1 2.52967 -0.00290 0.00603 0.00345 0.00840 2.53808 A2 1.98939 -0.00302 0.00862 -0.06178 -0.05605 1.93335 A3 1.76030 0.00600 -0.00495 0.05928 0.05146 1.81175 A4 2.20969 -0.00462 -0.00653 -0.05682 -0.07419 2.13549 A5 2.07347 0.00149 0.01447 0.03246 0.03517 2.10864 A6 1.99308 0.00336 -0.00663 0.05458 0.03534 2.02842 A7 2.10001 0.00024 0.02410 0.00061 0.01654 2.11655 A8 2.22207 -0.00231 -0.00459 -0.03456 -0.04727 2.17480 A9 1.95893 0.00216 -0.02070 0.04984 0.02093 1.97986 A10 2.50112 0.00253 0.01998 0.03754 0.05800 2.55912 A11 1.79151 0.00075 -0.01914 0.01209 -0.00838 1.78313 A12 1.98970 -0.00328 0.00372 -0.05192 -0.04952 1.94018 A13 2.24569 -0.00289 -0.01386 -0.01710 -0.03165 2.21404 A14 1.91421 0.00384 0.00783 0.03276 0.03990 1.95411 A15 2.12250 -0.00094 0.00715 -0.01412 -0.00767 2.11483 A16 2.26930 -0.00083 -0.00084 -0.00780 -0.01852 2.25078 A17 1.88040 0.00058 0.00271 0.01365 0.00632 1.88672 A18 2.13206 0.00038 -0.00258 0.01031 -0.00252 2.12954 A19 2.03358 -0.00046 0.00486 -0.00218 0.00269 2.03627 A20 2.03158 0.00061 -0.00974 0.00785 -0.00189 2.02968 A21 1.91561 0.00070 -0.00023 0.00753 0.00729 1.92290 A22 1.90553 0.00021 0.00014 0.00258 0.00271 1.90824 A23 1.78614 0.00025 -0.00269 0.00219 -0.00050 1.78563 A24 1.93685 -0.00047 -0.00009 -0.00404 -0.00414 1.93270 A25 1.95595 -0.00029 0.00222 -0.00411 -0.00190 1.95405 A26 1.95751 -0.00028 0.00043 -0.00307 -0.00264 1.95487 A27 1.78844 0.00031 -0.00063 0.00579 0.00516 1.79360 A28 1.92328 -0.00026 -0.00020 -0.00326 -0.00347 1.91981 A29 1.90656 -0.00020 -0.00098 -0.00294 -0.00392 1.90264 A30 1.95590 0.00009 -0.00020 0.00190 0.00170 1.95760 A31 1.95646 -0.00020 -0.00083 -0.00208 -0.00291 1.95355 A32 1.92823 0.00024 0.00255 0.00063 0.00317 1.93141 D1 -0.40923 0.00737 0.22533 0.24514 0.46445 0.05523 D2 2.86659 0.00489 0.21380 -0.05001 0.16816 3.03475 D3 2.85197 0.00578 0.12698 0.22815 0.35076 -3.08046 D4 -0.15540 0.00329 0.11544 -0.06700 0.05447 -0.10093 D5 0.08355 -0.00002 -0.06667 0.04242 -0.02499 0.05856 D6 -3.10981 0.00000 0.00513 -0.02875 -0.02458 -3.13440 D7 3.11391 0.00118 0.02571 0.05387 0.08056 -3.08872 D8 -0.07945 0.00120 0.09751 -0.01730 0.08096 0.00150 D9 0.92029 -0.00133 0.02378 -0.08718 -0.05761 0.86268 D10 -2.27886 0.00132 -0.05031 0.23889 0.19219 -2.08667 D11 -2.10325 -0.00293 0.01390 -0.33848 -0.32820 -2.43145 D12 0.98078 -0.00028 -0.06019 -0.01242 -0.07839 0.90239 D13 2.86443 0.00473 0.24166 -0.15570 0.08646 2.95089 D14 -0.22187 0.00461 0.16586 -0.08110 0.08501 -0.13686 D15 -0.35383 0.00646 0.21456 0.12556 0.33986 -0.01397 D16 2.84306 0.00635 0.13875 0.20016 0.33841 -3.10172 D17 3.09078 -0.00094 -0.00364 -0.13457 -0.13774 2.95303 D18 -0.09341 -0.00046 0.01955 -0.09291 -0.07344 -0.16684 D19 -0.12230 0.00062 -0.02800 0.12619 0.09827 -0.02403 D20 2.97670 0.00110 -0.00481 0.16785 0.16258 3.13928 D21 -3.11112 0.00005 -0.00607 -0.01197 -0.01860 -3.12972 D22 -0.00857 0.00043 0.01416 0.02603 0.04075 0.03218 D23 -3.12736 -0.00099 0.06572 -0.18407 -0.11887 3.03696 D24 -0.03783 0.00136 -0.00133 0.11012 0.10932 0.07149 D25 -3.01357 -0.00016 -0.00129 -0.00457 -0.00586 -3.01943 D26 -0.92922 0.00000 -0.00197 -0.00069 -0.00267 -0.93188 D27 1.19220 0.00000 0.00043 -0.00388 -0.00344 1.18876 D28 -0.96393 0.00000 0.00011 -0.00386 -0.00375 -0.96768 D29 1.16263 -0.00001 -0.00006 -0.00244 -0.00249 1.16013 D30 -3.04360 -0.00012 -0.00091 -0.00368 -0.00459 -3.04818 Item Value Threshold Converged? Maximum Force 0.021076 0.000450 NO RMS Force 0.004162 0.000300 NO Maximum Displacement 1.249067 0.001800 NO RMS Displacement 0.376336 0.001200 NO Predicted change in Energy=-1.325992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134947 1.186010 -0.058263 2 6 0 0.948817 0.178988 0.233802 3 6 0 -2.653780 1.270137 -0.105547 4 6 0 -1.333151 1.626180 -0.213993 5 1 0 0.581721 -0.826112 0.442880 6 1 0 -3.445901 2.012660 -0.170880 7 6 0 -3.130292 -0.059919 0.312857 8 6 0 2.405829 0.322341 0.092357 9 8 0 -4.270101 -0.369146 0.598155 10 8 0 3.126338 1.202270 0.502037 11 8 0 -2.102052 -0.978217 0.382836 12 8 0 2.840665 -0.610699 -0.821566 13 6 0 4.241730 -0.537266 -1.199283 14 1 0 4.480253 0.464409 -1.572923 15 1 0 4.864061 -0.786471 -0.333658 16 1 0 4.311341 -1.295452 -1.986696 17 6 0 -2.461043 -2.330066 0.771790 18 1 0 -1.486050 -2.818081 0.879133 19 1 0 -3.019888 -2.312890 1.712509 20 1 0 -3.059154 -2.782982 -0.024244 21 1 0 0.709119 2.096485 -0.295582 22 1 0 -1.228450 2.688074 -0.505735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327320 0.000000 3 C 2.790396 3.779480 0.000000 4 C 1.540557 2.739026 1.372074 0.000000 5 H 2.121175 1.090275 3.894034 3.179930 0.000000 6 H 3.676752 4.779086 1.087688 2.148240 4.965588 7 C 3.514520 4.086864 1.473491 2.519963 3.792492 8 C 2.434238 1.470864 5.151420 3.971627 2.183845 9 O 4.717398 5.260258 2.407268 3.642332 4.875768 10 O 3.043455 2.420878 5.812359 4.536457 3.254675 11 O 3.143662 3.266365 2.366013 2.780341 2.688751 12 O 3.336420 2.305753 5.851423 4.774255 2.597702 13 C 4.597528 3.661970 7.211866 6.060577 4.021914 14 H 4.657960 3.977030 7.327811 6.082111 4.574654 15 H 5.131377 4.072254 7.797409 6.651364 4.352357 16 H 5.226736 4.290822 7.657276 6.598386 4.475844 17 C 4.448702 4.267544 3.710571 4.230342 3.410055 18 H 4.420304 3.915029 4.364254 4.579275 2.904124 19 H 5.032983 4.913924 4.034532 4.698166 4.098055 20 H 5.094737 4.990360 4.074152 4.738755 4.159750 21 H 1.102252 2.003621 3.468148 2.097311 3.017139 22 H 2.077326 3.403369 2.049941 1.106207 4.065230 6 7 8 9 10 6 H 0.000000 7 C 2.151556 0.000000 8 C 6.096656 5.553681 0.000000 9 O 2.635094 1.214983 6.730679 0.000000 10 O 6.656115 6.385477 1.208820 7.562136 0.000000 11 O 3.325338 1.380378 4.700726 2.262248 5.666109 12 O 6.842975 6.102671 1.376554 7.255133 2.262829 13 C 8.164520 7.540631 2.403703 8.701167 2.676673 14 H 8.196751 7.858211 2.663940 9.054121 2.585147 15 H 8.770239 8.053293 2.730175 9.191047 2.770047 16 H 8.626447 7.886214 3.251260 9.010030 3.719764 17 C 4.551686 2.410826 5.584205 2.673584 6.615814 18 H 5.317856 3.260622 5.062410 3.718491 6.130216 19 H 4.736985 2.654636 6.245618 2.565728 7.183152 20 H 4.813445 2.744771 6.286706 2.771349 7.376959 21 H 4.157736 4.445374 2.485338 5.627676 2.697918 22 H 2.342093 3.440721 4.377487 4.451607 4.710350 11 12 13 14 15 11 O 0.000000 12 O 5.100599 0.000000 13 C 6.552946 1.452943 0.000000 14 H 7.016617 2.099677 1.095378 0.000000 15 H 7.005488 2.088799 1.094854 1.802162 0.000000 16 H 6.844482 1.997324 1.095313 1.815723 1.815791 17 C 1.451777 5.796820 7.212935 7.841452 7.567156 18 H 2.002715 5.146394 6.506104 7.237686 6.776592 19 H 2.095664 6.607955 8.022622 8.646362 8.286941 20 H 2.083011 6.337381 7.728316 8.353839 8.176743 21 H 4.220987 3.485540 4.498072 4.303106 5.057314 22 H 3.872264 5.247795 6.388012 6.218752 7.015751 16 17 18 19 20 16 H 0.000000 17 C 7.385449 0.000000 18 H 6.643878 1.095578 0.000000 19 H 8.274431 1.094328 1.817248 0.000000 20 H 7.770982 1.093864 1.814381 1.799678 0.000000 21 H 5.228872 5.548295 5.509236 6.113960 6.171119 22 H 6.982192 5.322884 5.683481 5.756691 5.789280 21 22 21 H 0.000000 22 H 2.036742 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360960 1.159320 -0.023710 2 6 0 -1.048908 0.075086 -0.359779 3 6 0 2.380143 1.475477 0.391873 4 6 0 1.034336 1.726416 0.300122 5 1 0 -0.582261 -0.905615 -0.455509 6 1 0 3.097807 2.283162 0.517045 7 6 0 3.008144 0.169755 0.123771 8 6 0 -2.518065 0.104759 -0.424097 9 8 0 4.196391 -0.058472 0.013475 10 8 0 -3.238627 0.900343 -0.980048 11 8 0 2.071095 -0.832591 -0.026849 12 8 0 -3.004331 -0.813411 0.478905 13 6 0 -4.445746 -0.836732 0.660076 14 1 0 -4.807969 0.159512 0.936021 15 1 0 -4.921746 -1.180002 -0.264205 16 1 0 -4.566890 -1.557160 1.476176 17 6 0 2.580590 -2.168204 -0.280244 18 1 0 1.669124 -2.739791 -0.487147 19 1 0 3.261519 -2.152724 -1.136778 20 1 0 3.094819 -2.529282 0.615150 21 1 0 -1.028937 2.030194 0.078003 22 1 0 0.811111 2.789481 0.509308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9712113 0.3607017 0.3194378 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 396.9211559741 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999357 0.034998 0.004503 -0.006312 Ang= 4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.184132433839 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9953 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 -0.036047323 0.028884300 -0.009257016 2 6 -0.028920512 -0.027331261 0.000127113 3 6 0.059133581 -0.011994187 0.012846778 4 6 0.000150854 -0.006049881 0.005366233 5 1 -0.000901825 -0.003828812 0.004125482 6 1 -0.001129224 0.001127152 -0.006323933 7 6 -0.007480716 -0.003706229 0.001777999 8 6 0.003875798 0.013713198 -0.009676499 9 8 0.006307242 0.000860270 -0.002137227 10 8 0.003155608 -0.003193064 0.005175244 11 8 0.001067775 0.001611527 -0.001342898 12 8 0.001859246 -0.003882923 0.002885493 13 6 0.001099446 -0.001054335 0.000335594 14 1 -0.000463639 -0.000114041 0.000283480 15 1 -0.000039334 0.000079552 -0.000278983 16 1 0.000164055 -0.000089304 -0.000131450 17 6 -0.000305969 -0.000290537 0.000021555 18 1 -0.000408205 0.000492844 -0.000018329 19 1 -0.000235166 -0.000117364 0.000474684 20 1 -0.000300166 -0.000317799 -0.000211999 21 1 0.000978858 0.010873834 -0.002321563 22 1 -0.001560384 0.004327060 -0.001719759 ------------------------------------------------------------------- Cartesian Forces: Max 0.059133581 RMS 0.011278594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039172510 RMS 0.007572056 Search for a local minimum. Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.67D-03 DEPred=-1.33D-02 R= 3.52D-01 Trust test= 3.52D-01 RLast= 9.56D-01 DXMaxT set to 2.02D+00 ITU= 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00454 0.00506 0.00676 0.00680 Eigenvalues --- 0.00978 0.00993 0.01025 0.01112 0.01469 Eigenvalues --- 0.01806 0.01930 0.02029 0.02286 0.02869 Eigenvalues --- 0.09015 0.10233 0.10264 0.10896 0.10926 Eigenvalues --- 0.13651 0.15776 0.15977 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16013 0.16074 0.18434 Eigenvalues --- 0.20781 0.21056 0.23121 0.24484 0.24855 Eigenvalues --- 0.24990 0.25034 0.25084 0.25414 0.30929 Eigenvalues --- 0.32127 0.32844 0.34161 0.34170 0.34274 Eigenvalues --- 0.34295 0.34329 0.34338 0.34442 0.36089 Eigenvalues --- 0.37737 0.37893 0.38130 0.49258 0.49603 Eigenvalues --- 0.53876 0.72119 0.98997 1.023181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.60937487D-03 EMin= 2.33437912D-03 Quartic linear search produced a step of -0.34311. Iteration 1 RMS(Cart)= 0.16861476 RMS(Int)= 0.01468287 Iteration 2 RMS(Cart)= 0.04074505 RMS(Int)= 0.00228915 Iteration 3 RMS(Cart)= 0.00093269 RMS(Int)= 0.00226242 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00226242 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00226242 Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50827 0.03917 0.02768 0.01481 0.04244 2.55071 R2 2.91123 -0.01938 0.02210 -0.06529 -0.04325 2.86798 R3 2.08295 0.00999 0.00865 0.00655 0.01520 2.09815 R4 7.14218 -0.03816 0.00000 0.00000 0.00000 7.14218 R5 2.06032 0.00462 -0.00319 0.01945 0.01625 2.07657 R6 2.77953 0.01023 0.01259 0.00390 0.01650 2.79603 R7 2.59284 -0.01904 -0.01404 -0.00414 -0.01823 2.57461 R8 2.05543 0.00197 0.00923 -0.00784 0.00139 2.05682 R9 2.78449 0.00135 0.00256 -0.00165 0.00091 2.78540 R10 2.09043 0.00446 -0.00274 0.02115 0.01841 2.10884 R11 2.29598 -0.00664 -0.00468 0.00109 -0.00359 2.29239 R12 2.60854 -0.00111 0.00255 -0.00827 -0.00572 2.60281 R13 2.28434 0.00131 0.00002 -0.00112 -0.00110 2.28324 R14 2.60131 0.00220 -0.00078 0.00738 0.00659 2.60791 R15 2.74346 0.00060 0.00004 0.00086 0.00090 2.74436 R16 2.74567 0.00062 0.00016 0.00340 0.00356 2.74922 R17 2.06996 -0.00030 -0.00101 0.00175 0.00073 2.07070 R18 2.06897 -0.00026 -0.00069 0.00110 0.00041 2.06939 R19 2.06984 0.00017 -0.00030 0.00123 0.00094 2.07078 R20 2.07034 -0.00058 -0.00026 -0.00062 -0.00088 2.06946 R21 2.06798 0.00053 0.00045 0.00013 0.00057 2.06855 R22 2.06710 0.00045 0.00043 0.00003 0.00046 2.06756 A1 2.53808 -0.01333 -0.00288 0.00057 -0.00239 2.53568 A2 1.93335 0.01181 0.01923 -0.01392 0.00529 1.93864 A3 1.81175 0.00153 -0.01766 0.01369 -0.00395 1.80780 A4 2.13549 0.00037 0.02546 -0.02927 -0.00801 2.12748 A5 2.10864 0.00134 -0.01207 0.02859 0.01212 2.12076 A6 2.02842 -0.00113 -0.01213 0.02026 0.00355 2.03197 A7 2.11655 -0.00160 -0.00568 0.01642 0.00607 2.12262 A8 2.17480 0.00133 0.01622 -0.00953 0.00204 2.17683 A9 1.97986 0.00087 -0.00718 0.01408 0.00224 1.98210 A10 2.55912 -0.01132 -0.01990 0.03984 0.01939 2.57851 A11 1.78313 0.00778 0.00288 -0.00488 -0.00248 1.78065 A12 1.94018 0.00356 0.01699 -0.03279 -0.01627 1.92391 A13 2.21404 0.00128 0.01086 -0.01740 -0.00670 2.20734 A14 1.95411 -0.00095 -0.01369 0.02395 0.01009 1.96420 A15 2.11483 -0.00031 0.00263 -0.00601 -0.00355 2.11128 A16 2.25078 0.00232 0.00635 0.00535 0.00225 2.25304 A17 1.88672 0.00052 -0.00217 0.02004 0.00839 1.89511 A18 2.12954 -0.00112 0.00086 0.00973 0.00108 2.13061 A19 2.03627 -0.00239 -0.00092 -0.00551 -0.00644 2.02984 A20 2.02968 0.00110 0.00065 0.00642 0.00707 2.03675 A21 1.92290 -0.00084 -0.00250 0.00293 0.00043 1.92333 A22 1.90824 0.00029 -0.00093 0.00264 0.00171 1.90995 A23 1.78563 0.00037 0.00017 0.00359 0.00376 1.78939 A24 1.93270 0.00007 0.00142 -0.00431 -0.00289 1.92981 A25 1.95405 0.00015 0.00065 -0.00128 -0.00063 1.95342 A26 1.95487 -0.00005 0.00091 -0.00267 -0.00177 1.95310 A27 1.79360 -0.00048 -0.00177 0.00168 -0.00009 1.79351 A28 1.91981 0.00018 0.00119 -0.00170 -0.00051 1.91930 A29 1.90264 0.00035 0.00134 -0.00099 0.00035 1.90299 A30 1.95760 -0.00005 -0.00058 0.00061 0.00002 1.95763 A31 1.95355 0.00009 0.00100 -0.00221 -0.00121 1.95233 A32 1.93141 -0.00010 -0.00109 0.00241 0.00133 1.93273 D1 0.05523 -0.00135 -0.15936 0.11439 -0.04253 0.01269 D2 3.03475 0.00299 -0.05770 0.26466 0.20526 -3.04317 D3 -3.08046 -0.00210 -0.12035 0.00774 -0.11091 3.09182 D4 -0.10093 0.00224 -0.01869 0.15801 0.13688 0.03595 D5 0.05856 -0.00072 0.00857 -0.06145 -0.05259 0.00597 D6 -3.13440 0.00062 0.00844 0.00997 0.01889 -3.11551 D7 -3.08872 0.00002 -0.02764 0.04119 0.01306 -3.07566 D8 0.00150 0.00136 -0.02778 0.11261 0.08454 0.08605 D9 0.86268 0.00200 0.01977 -0.01600 0.00131 0.86399 D10 -2.08667 -0.00796 -0.06594 -0.22430 -0.29183 -2.37850 D11 -2.43145 0.00620 0.11261 0.12091 0.23510 -2.19634 D12 0.90239 -0.00376 0.02690 -0.08739 -0.05804 0.84435 D13 2.95089 0.00418 -0.02967 0.29661 0.26693 -3.06536 D14 -0.13686 0.00276 -0.02917 0.22110 0.19212 0.05526 D15 -0.01397 -0.00026 -0.11661 0.14162 0.02483 0.01086 D16 -3.10172 -0.00168 -0.11611 0.06612 -0.04999 3.13148 D17 2.95303 0.00235 0.04726 0.08964 0.13659 3.08962 D18 -0.16684 0.00137 0.02520 0.06057 0.08564 -0.08121 D19 -0.02403 -0.00156 -0.03372 -0.05508 -0.08867 -0.11270 D20 3.13928 -0.00253 -0.05578 -0.08415 -0.13962 2.99966 D21 -3.12972 0.00033 0.00638 0.01937 0.02594 -3.10378 D22 0.03218 -0.00061 -0.01398 -0.00762 -0.02179 0.01039 D23 3.03696 0.00572 0.04079 0.14030 0.18113 -3.06510 D24 0.07149 -0.00384 -0.03751 -0.04984 -0.08739 -0.01590 D25 -3.01943 0.00009 0.00201 -0.00364 -0.00163 -3.02106 D26 -0.93188 -0.00014 0.00091 -0.00280 -0.00189 -0.93377 D27 1.18876 0.00007 0.00118 -0.00152 -0.00034 1.18841 D28 -0.96768 0.00016 0.00129 0.00160 0.00289 -0.96479 D29 1.16013 -0.00010 0.00086 -0.00017 0.00068 1.16081 D30 -3.04818 0.00016 0.00157 -0.00020 0.00137 -3.04681 Item Value Threshold Converged? Maximum Force 0.045356 0.000450 NO RMS Force 0.006085 0.000300 NO Maximum Displacement 0.608797 0.001800 NO RMS Displacement 0.186719 0.001200 NO Predicted change in Energy=-8.274608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053196 1.238831 -0.213384 2 6 0 0.916696 0.208959 -0.088359 3 6 0 -2.696135 1.304085 0.092253 4 6 0 -1.402180 1.662643 -0.138655 5 1 0 0.577377 -0.806451 0.159293 6 1 0 -3.515831 2.007392 -0.042365 7 6 0 -3.138389 -0.052812 0.460804 8 6 0 2.379864 0.411979 -0.172724 9 8 0 -4.272315 -0.395522 0.722208 10 8 0 3.071223 1.219916 0.400949 11 8 0 -2.106647 -0.965232 0.451227 12 8 0 2.918349 -0.589093 -0.955290 13 6 0 4.367903 -0.616014 -1.076052 14 1 0 4.735501 0.351052 -1.437106 15 1 0 4.810082 -0.857004 -0.103639 16 1 0 4.530558 -1.414816 -1.808347 17 6 0 -2.460910 -2.340380 0.755374 18 1 0 -1.485283 -2.834467 0.812819 19 1 0 -3.003153 -2.385381 1.705198 20 1 0 -3.072506 -2.739796 -0.059174 21 1 0 0.591317 2.188805 -0.415194 22 1 0 -1.343758 2.743562 -0.409851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349778 0.000000 3 C 2.767037 3.779480 0.000000 4 C 1.517669 2.737319 1.362425 0.000000 5 H 2.144023 1.098875 3.895477 3.178655 0.000000 6 H 3.654845 4.783699 1.088423 2.143746 4.971190 7 C 3.508431 4.100466 1.473971 2.513277 3.803393 8 C 2.469559 1.479593 5.160604 3.983614 2.200856 9 O 4.717678 5.286611 2.402052 3.635217 4.899515 10 O 3.079976 2.429700 5.776226 4.527529 3.222395 11 O 3.156663 3.287929 2.371953 2.783875 2.704519 12 O 3.478625 2.322729 6.016967 4.940059 2.601863 13 C 4.775075 3.683333 7.412985 6.274141 3.991294 14 H 4.920328 4.052478 7.646988 6.409163 4.601988 15 H 5.199282 4.036702 7.813576 6.703883 4.241164 16 H 5.443576 4.319144 7.951716 6.888832 4.457506 17 C 4.479952 4.315002 3.711763 4.236082 3.455349 18 H 4.473452 3.980461 4.371842 4.597414 2.965554 19 H 5.114405 5.031169 4.038318 4.727516 4.207498 20 H 5.061944 4.960821 4.064181 4.709329 4.136085 21 H 1.110293 2.032851 3.442030 2.080228 3.049883 22 H 2.062594 3.411338 2.037921 1.115950 4.076430 6 7 8 9 10 6 H 0.000000 7 C 2.154085 0.000000 8 C 6.109138 5.573913 0.000000 9 O 2.632647 1.213083 6.760507 0.000000 10 O 6.648754 6.338983 1.208238 7.525981 0.000000 11 O 3.326548 1.377350 4.734428 2.255686 5.620296 12 O 6.998131 6.243156 1.380044 7.386279 2.266113 13 C 8.372815 7.682678 2.413518 8.828121 2.689525 14 H 8.530724 8.109458 2.674210 9.293049 2.627392 15 H 8.805075 8.008964 2.742453 9.131534 2.755328 16 H 8.920459 8.112759 3.261584 9.215923 3.735299 17 C 4.544487 2.403896 5.645347 2.657961 6.588309 18 H 5.319593 3.254886 5.142963 3.704621 6.113052 19 H 4.755340 2.647202 6.350488 2.556673 7.183124 20 H 4.767873 2.737627 6.298804 2.746948 7.323690 21 H 4.128023 4.438798 2.532746 5.623819 2.784739 22 H 2.322691 3.434887 4.399759 4.439803 4.740354 11 12 13 14 15 11 O 0.000000 12 O 5.231668 0.000000 13 C 6.661406 1.454825 0.000000 14 H 7.218960 2.101918 1.095766 0.000000 15 H 6.939792 2.091826 1.095073 1.800860 0.000000 16 H 7.025688 2.002185 1.095810 1.816070 1.815301 17 C 1.452253 5.910145 7.277379 7.989938 7.470316 18 H 2.002719 5.249751 6.538284 7.342196 6.661972 19 H 2.095946 6.735654 8.074558 8.789136 8.164219 20 H 2.083860 6.427978 7.804113 8.509819 8.104448 21 H 4.240005 3.663809 4.750404 4.647139 5.212676 22 H 3.883118 5.437799 6.659854 6.613377 7.136357 16 17 18 19 20 16 H 0.000000 17 C 7.503997 0.000000 18 H 6.713886 1.095113 0.000000 19 H 8.369218 1.094631 1.817127 0.000000 20 H 7.913391 1.094108 1.813453 1.800953 0.000000 21 H 5.517661 5.585681 5.572571 6.191886 6.151541 22 H 7.331814 5.334064 5.712212 5.790775 5.760101 21 22 21 H 0.000000 22 H 2.013033 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302746 1.215849 0.122320 2 6 0 -1.064732 0.120103 -0.079222 3 6 0 2.449376 1.470912 0.253684 4 6 0 1.114324 1.742635 0.255472 5 1 0 -0.623550 -0.877579 -0.211561 6 1 0 3.188198 2.238521 0.476355 7 6 0 3.034030 0.135155 0.037991 8 6 0 -2.532342 0.217627 -0.239864 9 8 0 4.215435 -0.134049 -0.020158 10 8 0 -3.173116 0.944972 -0.961124 11 8 0 2.076814 -0.849919 -0.064278 12 8 0 -3.123575 -0.783837 0.503126 13 6 0 -4.568538 -0.912706 0.393636 14 1 0 -5.052786 0.039899 0.636022 15 1 0 -4.830138 -1.230026 -0.621282 16 1 0 -4.794921 -1.687078 1.135186 17 6 0 2.565585 -2.207444 -0.229413 18 1 0 1.646930 -2.774676 -0.412697 19 1 0 3.256599 -2.255436 -1.077007 20 1 0 3.061808 -2.522736 0.693315 21 1 0 -0.927902 2.131497 0.181654 22 1 0 0.941556 2.827497 0.451862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9750206 0.3547421 0.3111868 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 395.5783935239 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005178 0.001841 0.005839 Ang= -0.92 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) = -0.188368526507 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9952 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 -0.007699623 0.008078945 0.005870587 2 6 -0.039526664 0.002056040 0.005835807 3 6 0.049012073 -0.018652249 -0.004621072 4 6 0.001055982 0.002344444 -0.004874146 5 1 0.001830242 0.000239935 -0.003137166 6 1 -0.000612430 0.002557906 0.002222226 7 6 -0.007565738 -0.001689372 0.000078665 8 6 0.001303454 -0.007583603 0.003747827 9 8 0.002227916 0.000325490 0.000441653 10 8 -0.000224005 0.002471801 -0.003101667 11 8 0.003265619 0.001006894 -0.000206070 12 8 0.000237450 0.001949780 -0.000211966 13 6 -0.000310893 0.000691653 -0.000075091 14 1 -0.000644416 -0.000457053 0.000183518 15 1 -0.000661942 0.000119041 -0.000155970 16 1 -0.000349087 0.000217876 0.000160354 17 6 0.000051625 -0.000807396 0.000140412 18 1 -0.000159457 0.000406275 0.000119840 19 1 -0.000199019 -0.000229479 0.000315264 20 1 -0.000371980 -0.000165077 -0.000101051 21 1 0.001158457 0.004724606 -0.002377938 22 1 -0.001817563 0.002393543 -0.000254018 ------------------------------------------------------------------- Cartesian Forces: Max 0.049012073 RMS 0.008526407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039414640 RMS 0.005250450 Search for a local minimum. Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.24D-03 DEPred=-8.27D-03 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 3.3941D+00 1.9945D+00 Trust test= 5.12D-01 RLast= 6.65D-01 DXMaxT set to 2.02D+00 ITU= 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00452 0.00511 0.00676 0.00680 Eigenvalues --- 0.00978 0.00993 0.01096 0.01182 0.01475 Eigenvalues --- 0.01890 0.01942 0.02031 0.02869 0.03653 Eigenvalues --- 0.08348 0.10223 0.10263 0.10898 0.10901 Eigenvalues --- 0.13707 0.15717 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16021 0.16203 0.18329 Eigenvalues --- 0.20705 0.21030 0.23106 0.24384 0.24927 Eigenvalues --- 0.24988 0.25071 0.25144 0.25381 0.30843 Eigenvalues --- 0.32030 0.32726 0.34143 0.34164 0.34243 Eigenvalues --- 0.34292 0.34324 0.34338 0.34508 0.35269 Eigenvalues --- 0.37706 0.37927 0.37954 0.49196 0.49603 Eigenvalues --- 0.50463 0.55425 0.98854 1.021521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.36443504D-03 EMin= 2.33503600D-03 Quartic linear search produced a step of -0.24453. Iteration 1 RMS(Cart)= 0.10662393 RMS(Int)= 0.00448095 Iteration 2 RMS(Cart)= 0.01005893 RMS(Int)= 0.00081858 Iteration 3 RMS(Cart)= 0.00002149 RMS(Int)= 0.00081849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081849 Iteration 1 RMS(Cart)= 0.00016340 RMS(Int)= 0.00001537 Iteration 2 RMS(Cart)= 0.00002609 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00001670 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55071 0.00864 -0.01038 0.06903 0.05900 2.60971 R2 2.86798 -0.00746 0.01058 0.02933 0.04033 2.90831 R3 2.09815 0.00504 -0.00372 0.02854 0.02483 2.12298 R4 7.14218 -0.03941 0.00000 0.00000 0.00000 7.14218 R5 2.07657 -0.00149 -0.00397 -0.00545 -0.00942 2.06715 R6 2.79603 -0.00103 -0.00403 0.00957 0.00554 2.80156 R7 2.57461 -0.00599 0.00446 -0.02341 -0.01861 2.55600 R8 2.05682 0.00184 -0.00034 0.01782 0.01748 2.07430 R9 2.78540 0.00208 -0.00022 0.01586 0.01564 2.80104 R10 2.10884 0.00228 -0.00450 0.00882 0.00431 2.11315 R11 2.29239 -0.00208 0.00088 -0.01039 -0.00951 2.28289 R12 2.60281 0.00180 0.00140 0.00516 0.00656 2.60937 R13 2.28324 0.00005 0.00027 0.00022 0.00049 2.28373 R14 2.60791 -0.00245 -0.00161 -0.00352 -0.00513 2.60277 R15 2.74436 0.00102 -0.00022 0.00319 0.00297 2.74733 R16 2.74922 -0.00198 -0.00087 -0.00266 -0.00353 2.74569 R17 2.07070 -0.00068 -0.00018 -0.00292 -0.00310 2.06760 R18 2.06939 -0.00043 -0.00010 -0.00196 -0.00206 2.06733 R19 2.07078 -0.00032 -0.00023 -0.00072 -0.00095 2.06983 R20 2.06946 -0.00032 0.00022 -0.00183 -0.00161 2.06785 R21 2.06855 0.00038 -0.00014 0.00210 0.00196 2.07052 R22 2.06756 0.00034 -0.00011 0.00189 0.00178 2.06934 A1 2.53568 -0.01131 0.00059 -0.01336 -0.01288 2.52280 A2 1.93864 0.00707 -0.00129 0.04014 0.03810 1.97674 A3 1.80780 0.00428 0.00097 -0.02451 -0.02428 1.78352 A4 2.12748 0.00172 0.00196 0.03448 0.03443 2.16191 A5 2.12076 0.00003 -0.00296 -0.02069 -0.02555 2.09521 A6 2.03197 -0.00159 -0.00087 -0.00617 -0.00886 2.02311 A7 2.12262 -0.00152 -0.00148 -0.01790 -0.02016 2.10245 A8 2.17683 0.00137 -0.00050 0.02333 0.02203 2.19886 A9 1.98210 0.00024 -0.00055 -0.00118 -0.00256 1.97955 A10 2.57851 -0.01282 -0.00474 -0.03419 -0.03841 2.54010 A11 1.78065 0.00849 0.00061 0.01711 0.01762 1.79827 A12 1.92391 0.00433 0.00398 0.01701 0.02089 1.94480 A13 2.20734 0.00202 0.00164 0.02084 0.02130 2.22863 A14 1.96420 -0.00294 -0.00247 -0.02319 -0.02683 1.93737 A15 2.11128 0.00096 0.00087 0.00440 0.00411 2.11539 A16 2.25304 0.00057 -0.00055 0.00718 0.00961 2.26265 A17 1.89511 -0.00020 -0.00205 -0.00919 -0.00826 1.88685 A18 2.13061 0.00000 -0.00026 -0.00240 0.00032 2.13093 A19 2.02984 -0.00059 0.00157 -0.00670 -0.00512 2.02471 A20 2.03675 -0.00146 -0.00173 -0.00236 -0.00408 2.03266 A21 1.92333 -0.00051 -0.00010 -0.00726 -0.00738 1.91595 A22 1.90995 -0.00067 -0.00042 -0.00284 -0.00327 1.90668 A23 1.78939 -0.00025 -0.00092 -0.00049 -0.00142 1.78797 A24 1.92981 0.00050 0.00071 0.00382 0.00451 1.93432 A25 1.95342 0.00036 0.00015 0.00256 0.00271 1.95612 A26 1.95310 0.00046 0.00043 0.00342 0.00385 1.95695 A27 1.79351 -0.00047 0.00002 -0.00466 -0.00463 1.78888 A28 1.91930 0.00030 0.00012 0.00287 0.00299 1.92230 A29 1.90299 0.00023 -0.00009 0.00350 0.00342 1.90641 A30 1.95763 -0.00009 -0.00001 -0.00158 -0.00158 1.95604 A31 1.95233 0.00024 0.00030 0.00264 0.00294 1.95527 A32 1.93273 -0.00021 -0.00032 -0.00258 -0.00291 1.92982 D1 0.01269 -0.00002 0.01040 -0.03821 -0.02732 -0.01462 D2 -3.04317 -0.00226 -0.05019 -0.14758 -0.19911 3.04090 D3 3.09182 0.00162 0.02712 0.02835 0.05681 -3.13456 D4 0.03595 -0.00063 -0.03347 -0.08103 -0.11499 -0.07904 D5 0.00597 0.00112 0.01286 0.02928 0.04170 0.04767 D6 -3.11551 0.00047 -0.00462 0.03415 0.02907 -3.08644 D7 -3.07566 -0.00056 -0.00319 -0.03589 -0.03861 -3.11427 D8 0.08605 -0.00121 -0.02067 -0.03101 -0.05125 0.03480 D9 0.86399 -0.00166 -0.00032 -0.01077 -0.01210 0.85189 D10 -2.37850 0.00254 0.07136 -0.06131 0.00895 -2.36955 D11 -2.19634 -0.00394 -0.05749 -0.11642 -0.17281 -2.36915 D12 0.84435 0.00026 0.01419 -0.16696 -0.15176 0.69260 D13 -3.06536 -0.00191 -0.06527 -0.06444 -0.12934 3.08848 D14 0.05526 -0.00124 -0.04698 -0.06957 -0.11620 -0.06094 D15 0.01086 0.00001 -0.00607 0.02069 0.01428 0.02513 D16 3.13148 0.00069 0.01222 0.01556 0.02742 -3.12428 D17 3.08962 -0.00147 -0.03340 -0.08306 -0.11698 2.97264 D18 -0.08121 -0.00010 -0.02094 -0.00216 -0.02329 -0.10450 D19 -0.11270 0.00026 0.02168 -0.00463 0.01724 -0.09545 D20 2.99966 0.00162 0.03414 0.07627 0.11093 3.11059 D21 -3.10378 -0.00096 -0.00634 -0.05368 -0.05959 3.11981 D22 0.01039 0.00035 0.00533 0.02254 0.02745 0.03784 D23 -3.06510 -0.00233 -0.04429 0.01293 -0.03123 -3.09633 D24 -0.01590 0.00156 0.02137 -0.03265 -0.01141 -0.02730 D25 -3.02106 0.00011 0.00040 0.00251 0.00291 -3.01815 D26 -0.93377 -0.00011 0.00046 -0.00053 -0.00008 -0.93384 D27 1.18841 -0.00003 0.00008 0.00032 0.00041 1.18882 D28 -0.96479 0.00004 -0.00071 0.00175 0.00105 -0.96375 D29 1.16081 -0.00011 -0.00017 -0.00001 -0.00017 1.16064 D30 -3.04681 0.00000 -0.00034 0.00239 0.00205 -3.04476 Item Value Threshold Converged? Maximum Force 0.015090 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 0.305840 0.001800 NO RMS Displacement 0.111396 0.001200 NO Predicted change in Energy=-2.311264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058389 1.288680 -0.087104 2 6 0 0.921183 0.222397 0.073485 3 6 0 -2.702517 1.293920 0.002052 4 6 0 -1.421676 1.708507 -0.128423 5 1 0 0.593379 -0.803731 0.263740 6 1 0 -3.529981 2.011270 -0.072790 7 6 0 -3.142924 -0.080217 0.340935 8 6 0 2.379154 0.412067 -0.116835 9 8 0 -4.258039 -0.450229 0.621999 10 8 0 3.111811 1.260136 0.335335 11 8 0 -2.069424 -0.947666 0.383344 12 8 0 2.854698 -0.644478 -0.861554 13 6 0 4.286378 -0.670469 -1.107940 14 1 0 4.598965 0.268917 -1.573724 15 1 0 4.812242 -0.829435 -0.161897 16 1 0 4.393445 -1.522638 -1.787680 17 6 0 -2.375967 -2.324588 0.735092 18 1 0 -1.381715 -2.771515 0.830611 19 1 0 -2.934591 -2.357900 1.677071 20 1 0 -2.956259 -2.782571 -0.072774 21 1 0 0.586286 2.261121 -0.281478 22 1 0 -1.367880 2.798679 -0.371478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381000 0.000000 3 C 2.762351 3.779480 0.000000 4 C 1.539011 2.781776 1.352576 0.000000 5 H 2.188033 1.093888 3.915552 3.244315 0.000000 6 H 3.660430 4.799409 1.097675 2.130660 5.003957 7 C 3.507920 4.084124 1.482245 2.526366 3.806493 8 C 2.480984 1.482523 5.158990 4.015868 2.193626 9 O 4.707248 5.251441 2.417858 3.642559 4.877455 10 O 3.082638 2.438097 5.823971 4.579150 3.256866 11 O 3.122524 3.226266 2.360275 2.781500 2.669371 12 O 3.486576 2.316085 5.948600 4.935726 2.530853 13 C 4.770352 3.676617 7.344083 6.261059 3.941764 14 H 4.885364 4.030079 7.539585 6.356841 4.535589 15 H 5.204913 4.037586 7.810706 6.730825 4.240358 16 H 5.439501 4.308792 7.841481 6.856315 4.377860 17 C 4.433712 4.218537 3.706424 4.233460 3.369302 18 H 4.404689 3.852284 4.354169 4.581697 2.845086 19 H 5.036644 4.908810 4.024343 4.699403 4.106034 20 H 5.065905 4.907727 4.085066 4.746349 4.077864 21 H 1.123431 2.096318 3.439781 2.088233 3.112978 22 H 2.096476 3.474915 2.045748 1.118233 4.150590 6 7 8 9 10 6 H 0.000000 7 C 2.166864 0.000000 8 C 6.121868 5.562845 0.000000 9 O 2.659282 1.208051 6.733629 0.000000 10 O 6.696580 6.396741 1.208497 7.571144 0.000000 11 O 3.331154 1.380822 4.678557 2.257085 5.632220 12 O 6.959833 6.142951 1.377329 7.268404 2.264111 13 C 8.328189 7.592244 2.406590 8.720565 2.681396 14 H 8.447980 7.982772 2.659056 9.153408 2.615081 15 H 8.813073 8.006175 2.731900 9.111986 2.739528 16 H 8.843644 7.962942 3.254562 9.044600 3.727413 17 C 4.558957 2.404326 5.552138 2.658609 6.567021 18 H 5.320359 3.253418 5.017667 3.702044 6.057333 19 H 4.744065 2.648869 6.255134 2.550275 7.172825 20 H 4.828050 2.740204 6.218865 2.759920 7.302842 21 H 4.129120 4.447051 2.580791 5.624515 2.785805 22 H 2.320326 3.456350 4.449834 4.460429 4.788980 11 12 13 14 15 11 O 0.000000 12 O 5.088092 0.000000 13 C 6.534293 1.452958 0.000000 14 H 7.055324 2.093786 1.094125 0.000000 15 H 6.904245 2.087033 1.093984 1.801422 0.000000 16 H 6.841975 1.999154 1.095309 1.815952 1.816340 17 C 1.453825 5.721181 7.107722 7.791442 7.396650 18 H 1.999855 5.033380 6.348201 7.126962 6.566723 19 H 2.100239 6.549527 7.921243 8.615236 8.107492 20 H 2.088395 6.241862 7.615007 8.285278 8.010761 21 H 4.217949 3.731580 4.792488 4.662657 5.236845 22 H 3.885489 5.470436 6.674428 6.591535 7.169453 16 17 18 19 20 16 H 0.000000 17 C 7.268593 0.000000 18 H 6.462787 1.094261 0.000000 19 H 8.148759 1.095671 1.816314 0.000000 20 H 7.651567 1.095050 1.815328 1.800770 0.000000 21 H 5.574938 5.553114 5.516991 6.129261 6.167010 22 H 7.339773 5.337472 5.698446 5.765540 5.810553 21 22 21 H 0.000000 22 H 2.028751 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285055 1.262260 0.006425 2 6 0 -1.044596 0.133471 -0.230416 3 6 0 2.452316 1.456698 0.321988 4 6 0 1.142551 1.785375 0.244853 5 1 0 -0.627411 -0.873381 -0.324207 6 1 0 3.211997 2.232141 0.484657 7 6 0 3.024928 0.105516 0.113486 8 6 0 -2.523737 0.227681 -0.264185 9 8 0 4.190752 -0.195565 0.015554 10 8 0 -3.233368 1.006215 -0.856446 11 8 0 2.027191 -0.835569 -0.046358 12 8 0 -3.036648 -0.832577 0.449825 13 6 0 -4.484461 -0.949567 0.485033 14 1 0 -4.922155 -0.018441 0.857241 15 1 0 -4.852299 -1.177960 -0.519623 16 1 0 -4.637102 -1.782687 1.179520 17 6 0 2.469803 -2.199307 -0.287031 18 1 0 1.531391 -2.717499 -0.506727 19 1 0 3.163511 -2.226731 -1.134682 20 1 0 2.951237 -2.587050 0.616855 21 1 0 -0.896881 2.201794 0.077433 22 1 0 0.983807 2.877023 0.428019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9313421 0.3623341 0.3154522 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 396.0692597687 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006480 -0.002098 0.001609 Ang= -0.80 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) = -0.188065693422 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9952 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 0.003224765 -0.011188758 0.001375647 2 6 -0.054957187 0.033295801 -0.011323905 3 6 0.032524455 -0.015594079 0.005110902 4 6 0.020284972 -0.002736331 -0.000507275 5 1 -0.001437206 0.002500672 0.000370619 6 1 0.000735088 -0.002115062 -0.002017131 7 6 0.005500819 0.005108715 0.003690924 8 6 -0.003315071 -0.003195754 0.009766208 9 8 -0.003019991 -0.000402690 -0.001959545 10 8 -0.000323381 0.002406578 -0.002995071 11 8 -0.000601076 -0.001086699 -0.001432451 12 8 -0.000456765 0.000006186 -0.001248421 13 6 -0.000144953 0.000065311 -0.000418463 14 1 0.000510908 0.000142391 -0.000178515 15 1 0.000149865 -0.000019506 0.000174089 16 1 0.000120207 -0.000005756 0.000025918 17 6 0.000240080 -0.000232016 -0.000325997 18 1 0.000044424 -0.000256736 0.000063163 19 1 0.000129036 0.000250519 -0.000174725 20 1 0.000200712 0.000253948 0.000190337 21 1 0.001060444 -0.006196994 0.001078047 22 1 -0.000470147 -0.000999741 0.000735646 ------------------------------------------------------------------- Cartesian Forces: Max 0.054957187 RMS 0.009864230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043195510 RMS 0.006207751 Search for a local minimum. Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 3.03D-04 DEPred=-2.31D-03 R=-1.31D-01 Trust test=-1.31D-01 RLast= 4.43D-01 DXMaxT set to 1.01D+00 ITU= -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53578. Iteration 1 RMS(Cart)= 0.06203006 RMS(Int)= 0.00130927 Iteration 2 RMS(Cart)= 0.00268565 RMS(Int)= 0.00025366 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00025365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025365 Iteration 1 RMS(Cart)= 0.00004585 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000473 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60971 -0.02982 -0.03161 0.00000 -0.03171 2.57800 R2 2.90831 -0.01520 -0.02161 0.00000 -0.02173 2.88658 R3 2.12298 -0.00505 -0.01330 0.00000 -0.01330 2.10968 R4 7.14218 -0.04320 0.00000 0.00000 0.00000 7.14218 R5 2.06715 -0.00185 0.00505 0.00000 0.00505 2.07220 R6 2.80156 -0.00414 -0.00297 0.00000 -0.00297 2.79860 R7 2.55600 0.00615 0.00997 0.00000 0.00987 2.56587 R8 2.07430 -0.00180 -0.00937 0.00000 -0.00937 2.06494 R9 2.80104 -0.00410 -0.00838 0.00000 -0.00838 2.79266 R10 2.11315 -0.00116 -0.00231 0.00000 -0.00231 2.11084 R11 2.28289 0.00246 0.00509 0.00000 0.00509 2.28798 R12 2.60937 0.00063 -0.00351 0.00000 -0.00351 2.60586 R13 2.28373 0.00037 -0.00026 0.00000 -0.00026 2.28347 R14 2.60277 0.00081 0.00275 0.00000 0.00275 2.60552 R15 2.74733 -0.00020 -0.00159 0.00000 -0.00159 2.74574 R16 2.74569 0.00069 0.00189 0.00000 0.00189 2.74758 R17 2.06760 0.00034 0.00166 0.00000 0.00166 2.06926 R18 2.06733 0.00023 0.00110 0.00000 0.00110 2.06843 R19 2.06983 0.00000 0.00051 0.00000 0.00051 2.07034 R20 2.06785 0.00015 0.00086 0.00000 0.00086 2.06872 R21 2.07052 -0.00022 -0.00105 0.00000 -0.00105 2.06947 R22 2.06934 -0.00035 -0.00095 0.00000 -0.00095 2.06839 A1 2.52280 -0.00344 0.00690 0.00000 0.00695 2.52974 A2 1.97674 -0.00242 -0.02041 0.00000 -0.02020 1.95654 A3 1.78352 0.00586 0.01301 0.00000 0.01323 1.79675 A4 2.16191 -0.00224 -0.01845 0.00000 -0.01747 2.14444 A5 2.09521 0.00023 0.01369 0.00000 0.01467 2.10988 A6 2.02311 0.00218 0.00475 0.00000 0.00573 2.02884 A7 2.10245 0.00128 0.01080 0.00000 0.01145 2.11391 A8 2.19886 -0.00098 -0.01180 0.00000 -0.01115 2.18771 A9 1.97955 -0.00021 0.00137 0.00000 0.00202 1.98157 A10 2.54010 -0.00235 0.02058 0.00000 0.02047 2.56057 A11 1.79827 0.00163 -0.00944 0.00000 -0.00938 1.78889 A12 1.94480 0.00072 -0.01119 0.00000 -0.01113 1.93367 A13 2.22863 -0.00138 -0.01141 0.00000 -0.01109 2.21754 A14 1.93737 0.00087 0.01437 0.00000 0.01469 1.95206 A15 2.11539 0.00069 -0.00220 0.00000 -0.00189 2.11350 A16 2.26265 0.00022 -0.00515 0.00000 -0.00513 2.25751 A17 1.88685 0.00006 0.00443 0.00000 0.00444 1.89129 A18 2.13093 -0.00002 -0.00017 0.00000 -0.00015 2.13078 A19 2.02471 0.00084 0.00275 0.00000 0.00275 2.02746 A20 2.03266 0.00028 0.00219 0.00000 0.00219 2.03485 A21 1.91595 0.00070 0.00395 0.00000 0.00395 1.91991 A22 1.90668 -0.00009 0.00175 0.00000 0.00175 1.90843 A23 1.78797 0.00007 0.00076 0.00000 0.00076 1.78873 A24 1.93432 -0.00024 -0.00242 0.00000 -0.00241 1.93191 A25 1.95612 -0.00022 -0.00145 0.00000 -0.00145 1.95468 A26 1.95695 -0.00015 -0.00206 0.00000 -0.00206 1.95489 A27 1.78888 0.00046 0.00248 0.00000 0.00248 1.79136 A28 1.92230 -0.00042 -0.00160 0.00000 -0.00160 1.92069 A29 1.90641 -0.00019 -0.00183 0.00000 -0.00183 1.90458 A30 1.95604 0.00001 0.00085 0.00000 0.00085 1.95689 A31 1.95527 -0.00001 -0.00157 0.00000 -0.00158 1.95370 A32 1.92982 0.00015 0.00156 0.00000 0.00156 1.93138 D1 -0.01462 0.00003 0.01463 0.00000 0.01447 -0.00015 D2 3.04090 0.00257 0.10668 0.00000 0.10705 -3.13523 D3 -3.13456 -0.00070 -0.03044 0.00000 -0.03081 3.11782 D4 -0.07904 0.00184 0.06161 0.00000 0.06177 -0.01727 D5 0.04767 0.00002 -0.02234 0.00000 -0.02223 0.02544 D6 -3.08644 -0.00017 -0.01557 0.00000 -0.01547 -3.10191 D7 -3.11427 0.00066 0.02069 0.00000 0.02058 -3.09369 D8 0.03480 0.00047 0.02746 0.00000 0.02735 0.06214 D9 0.85189 -0.00374 0.00648 0.00000 0.00677 0.85866 D10 -2.36955 -0.00003 -0.00479 0.00000 -0.00452 -2.37407 D11 -2.36915 -0.00160 0.09259 0.00000 0.09231 -2.27684 D12 0.69260 0.00211 0.08131 0.00000 0.08102 0.77362 D13 3.08848 0.00123 0.06930 0.00000 0.06921 -3.12550 D14 -0.06094 0.00142 0.06226 0.00000 0.06216 0.00122 D15 0.02513 -0.00037 -0.00765 0.00000 -0.00755 0.01758 D16 -3.12428 -0.00018 -0.01469 0.00000 -0.01460 -3.13889 D17 2.97264 0.00243 0.06268 0.00000 0.06282 3.03546 D18 -0.10450 -0.00085 0.01248 0.00000 0.01253 -0.09197 D19 -0.09545 0.00086 -0.00924 0.00000 -0.00929 -0.10474 D20 3.11059 -0.00242 -0.05944 0.00000 -0.05958 3.05101 D21 3.11981 0.00161 0.03193 0.00000 0.03182 -3.13155 D22 0.03784 -0.00133 -0.01470 0.00000 -0.01460 0.02324 D23 -3.09633 -0.00184 0.01673 0.00000 0.01672 -3.07961 D24 -0.02730 0.00155 0.00611 0.00000 0.00612 -0.02118 D25 -3.01815 0.00002 -0.00156 0.00000 -0.00156 -3.01971 D26 -0.93384 0.00010 0.00004 0.00000 0.00004 -0.93380 D27 1.18882 -0.00011 -0.00022 0.00000 -0.00022 1.18860 D28 -0.96375 -0.00005 -0.00056 0.00000 -0.00056 -0.96431 D29 1.16064 0.00004 0.00009 0.00000 0.00009 1.16073 D30 -3.04476 -0.00014 -0.00110 0.00000 -0.00110 -3.04586 Item Value Threshold Converged? Maximum Force 0.023090 0.000450 NO RMS Force 0.003500 0.000300 NO Maximum Displacement 0.165743 0.001800 NO RMS Displacement 0.060985 0.001200 NO Predicted change in Energy=-9.658594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056139 1.262351 -0.155795 2 6 0 0.919553 0.215656 -0.014223 3 6 0 -2.700711 1.299124 0.051018 4 6 0 -1.411823 1.684138 -0.133795 5 1 0 0.585957 -0.805239 0.206979 6 1 0 -3.523415 2.010257 -0.056128 7 6 0 -3.142780 -0.065547 0.406229 8 6 0 2.381315 0.412586 -0.147240 9 8 0 -4.268105 -0.420478 0.677480 10 8 0 3.093119 1.240241 0.370883 11 8 0 -2.091714 -0.958074 0.420057 12 8 0 2.890186 -0.615110 -0.912704 13 6 0 4.332932 -0.640959 -1.091057 14 1 0 4.676718 0.314034 -1.501952 15 1 0 4.813666 -0.843411 -0.128775 16 1 0 4.469295 -1.465377 -1.799596 17 6 0 -2.424147 -2.334387 0.746266 18 1 0 -1.439690 -2.807345 0.820838 19 1 0 -2.973313 -2.373687 1.692917 20 1 0 -3.022281 -2.760809 -0.065170 21 1 0 0.589400 2.222848 -0.354313 22 1 0 -1.355342 2.769443 -0.391933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364220 0.000000 3 C 2.764840 3.779480 0.000000 4 C 1.527514 2.757907 1.357801 0.000000 5 H 2.165004 1.096560 3.905746 3.210024 0.000000 6 H 3.658210 4.791901 1.092718 2.138038 4.988305 7 C 3.508884 4.093704 1.477812 2.519770 3.806616 8 C 2.475605 1.480953 5.162581 4.000615 2.198154 9 O 4.714376 5.272088 2.409608 3.639495 4.891966 10 O 3.082390 2.433612 5.802951 4.554805 3.239864 11 O 3.142478 3.260978 2.366857 2.783935 2.690481 12 O 3.482757 2.319663 5.987585 4.939689 2.568912 13 C 4.773706 3.680287 7.385146 6.270936 3.968842 14 H 4.905221 4.042190 7.603195 6.389004 4.572476 15 H 5.202791 4.037185 7.815922 6.719021 4.241192 16 H 5.442291 4.314406 7.904190 6.876183 4.420683 17 C 4.461172 4.273335 3.709752 4.236491 3.419042 18 H 4.444518 3.924524 4.364159 4.591897 2.913502 19 H 5.080953 4.977292 4.032330 4.716045 4.163706 20 H 5.066626 4.939636 4.074306 4.728197 4.113114 21 H 1.116392 2.062397 3.441276 2.084161 3.079671 22 H 2.078308 3.440878 2.041583 1.117010 4.111653 6 7 8 9 10 6 H 0.000000 7 C 2.160467 0.000000 8 C 6.117736 5.572304 0.000000 9 O 2.645981 1.210747 6.751958 0.000000 10 O 6.674862 6.371246 1.208358 7.552457 0.000000 11 O 3.329791 1.378962 4.712593 2.256535 5.631830 12 O 6.982876 6.199862 1.378784 7.335373 2.265194 13 C 8.355969 7.645864 2.410302 8.783745 2.685761 14 H 8.497632 8.057902 2.667177 9.235761 2.621670 15 H 8.812243 8.012262 2.737554 9.127293 2.748008 16 H 8.888370 8.047911 3.258326 9.141656 3.731649 17 C 4.552818 2.404099 5.606842 2.658563 6.584763 18 H 5.321678 3.254208 5.089716 3.703730 6.093584 19 H 4.751919 2.647980 6.310431 2.553943 7.184000 20 H 4.797321 2.738827 6.267059 2.753318 7.320975 21 H 4.129086 4.443461 2.555560 5.625577 2.785685 22 H 2.321566 3.445166 4.424619 4.450104 4.765412 11 12 13 14 15 11 O 0.000000 12 O 5.168482 0.000000 13 C 6.607580 1.453958 0.000000 14 H 7.150109 2.098147 1.095005 0.000000 15 H 6.928105 2.089603 1.094568 1.801125 0.000000 16 H 6.944858 2.000779 1.095577 1.816018 1.815785 17 C 1.452983 5.826682 7.204275 7.905119 7.441414 18 H 2.001390 5.153531 6.455365 7.249056 6.622935 19 H 2.097939 6.653004 8.008375 8.715159 8.142318 20 H 2.085966 6.346622 7.723042 8.413893 8.067375 21 H 4.231582 3.695866 4.770557 4.654763 5.224676 22 H 3.885352 5.454439 6.669038 6.606581 7.153924 16 17 18 19 20 16 H 0.000000 17 C 7.399739 0.000000 18 H 6.601792 1.094717 0.000000 19 H 8.271341 1.095114 1.816749 0.000000 20 H 7.798083 1.094545 1.814324 1.800869 0.000000 21 H 5.544857 5.573251 5.549867 6.165404 6.161549 22 H 7.337684 5.337314 5.707757 5.780676 5.785253 21 22 21 H 0.000000 22 H 2.020446 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295151 1.237314 0.069427 2 6 0 -1.055915 0.126088 -0.148550 3 6 0 2.451851 1.464651 0.285383 4 6 0 1.127639 1.762780 0.250680 5 1 0 -0.626171 -0.876215 -0.263234 6 1 0 3.199695 2.237127 0.480430 7 6 0 3.031801 0.122127 0.072749 8 6 0 -2.530181 0.222182 -0.251145 9 8 0 4.206358 -0.161362 -0.004435 10 8 0 -3.204594 0.974440 -0.914021 11 8 0 2.056107 -0.843807 -0.055819 12 8 0 -3.084471 -0.807510 0.479295 13 6 0 -4.532590 -0.930204 0.435820 14 1 0 -4.997729 0.013424 0.739541 15 1 0 -4.842871 -1.205928 -0.576989 16 1 0 -4.724072 -1.732734 1.156631 17 6 0 2.524228 -2.204669 -0.256013 18 1 0 1.596384 -2.750145 -0.455933 19 1 0 3.215937 -2.242776 -1.104164 20 1 0 3.014685 -2.553326 0.658273 21 1 0 -0.914207 2.164080 0.134275 22 1 0 0.961052 2.850793 0.440913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551463 0.3578078 0.3127705 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 395.7326895490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003031 -0.000978 0.000672 Ang= -0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003449 0.001121 -0.000937 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) = -0.189357182983 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002206899 -0.001398920 0.003940741 2 6 -0.047290064 0.017119155 -0.002033321 3 6 0.041453794 -0.017037686 -0.000017700 4 6 0.010130534 -0.000235466 -0.003155785 5 1 0.000326210 0.001439018 -0.001537928 6 1 0.000040373 0.000262212 0.000365196 7 6 -0.001459037 0.001416726 0.001687818 8 6 -0.001026861 -0.005532810 0.006503015 9 8 -0.000128237 0.000055280 -0.000709940 10 8 -0.000264724 0.002426005 -0.003057104 11 8 0.001408857 0.000129525 -0.000775778 12 8 -0.000073554 0.001076782 -0.000735882 13 6 -0.000230605 0.000409044 -0.000238286 14 1 -0.000100292 -0.000176336 0.000054185 15 1 -0.000292913 0.000046597 0.000011155 16 1 -0.000129734 0.000115764 0.000103779 17 6 0.000136700 -0.000530742 -0.000069306 18 1 -0.000071481 0.000099212 0.000085086 19 1 -0.000043652 -0.000005591 0.000090702 20 1 -0.000099581 0.000020809 0.000036106 21 1 0.001095873 -0.000488705 -0.000755511 22 1 -0.001174707 0.000790129 0.000208757 ------------------------------------------------------------------- Cartesian Forces: Max 0.047290064 RMS 0.008517298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041432922 RMS 0.005074604 Search for a local minimum. Step number 17 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 17 ITU= 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00444 0.00605 0.00678 0.00739 Eigenvalues --- 0.00978 0.00993 0.01141 0.01273 0.01545 Eigenvalues --- 0.01893 0.01954 0.02034 0.02863 0.03646 Eigenvalues --- 0.10226 0.10252 0.10760 0.10900 0.10932 Eigenvalues --- 0.13901 0.15713 0.15995 0.15997 0.16000 Eigenvalues --- 0.16001 0.16008 0.16031 0.16169 0.19229 Eigenvalues --- 0.20703 0.21029 0.23093 0.24374 0.24913 Eigenvalues --- 0.24997 0.25073 0.25152 0.25378 0.31013 Eigenvalues --- 0.32083 0.32354 0.34163 0.34167 0.34279 Eigenvalues --- 0.34294 0.34334 0.34339 0.34640 0.36729 Eigenvalues --- 0.37699 0.37881 0.38780 0.49061 0.49571 Eigenvalues --- 0.53985 0.63188 0.98809 1.021161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49098758D-03 EMin= 2.36975201D-03 Quartic linear search produced a step of 0.00258. Iteration 1 RMS(Cart)= 0.06550630 RMS(Int)= 0.00459695 Iteration 2 RMS(Cart)= 0.00525420 RMS(Int)= 0.00080677 Iteration 3 RMS(Cart)= 0.00006061 RMS(Int)= 0.00080541 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00080541 Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57800 -0.00999 0.00007 0.01473 0.01483 2.59283 R2 2.88658 -0.01099 0.00005 -0.00493 -0.00485 2.88173 R3 2.10968 0.00024 0.00003 0.00655 0.00658 2.11625 R4 7.14218 -0.04143 0.00000 0.00000 0.00000 7.14218 R5 2.07220 -0.00175 -0.00001 -0.00503 -0.00505 2.06715 R6 2.79860 -0.00255 0.00001 -0.00438 -0.00437 2.79423 R7 2.56587 -0.00023 -0.00002 0.00910 0.00910 2.57497 R8 2.06494 0.00010 0.00002 0.00296 0.00298 2.06791 R9 2.79266 -0.00093 0.00002 0.00008 0.00010 2.79276 R10 2.11084 0.00066 0.00001 0.00349 0.00349 2.11433 R11 2.28798 -0.00006 -0.00001 -0.00115 -0.00116 2.28682 R12 2.60586 0.00119 0.00001 0.00347 0.00348 2.60934 R13 2.28347 0.00019 0.00000 0.00048 0.00048 2.28395 R14 2.60552 -0.00096 -0.00001 -0.00276 -0.00277 2.60275 R15 2.74574 0.00044 0.00000 0.00203 0.00204 2.74778 R16 2.74758 -0.00075 0.00000 -0.00390 -0.00391 2.74368 R17 2.06926 -0.00021 0.00000 -0.00131 -0.00132 2.06794 R18 2.06843 -0.00013 0.00000 -0.00089 -0.00089 2.06754 R19 2.07034 -0.00017 0.00000 -0.00082 -0.00082 2.06952 R20 2.06872 -0.00010 0.00000 -0.00069 -0.00069 2.06802 R21 2.06947 0.00010 0.00000 0.00075 0.00076 2.07022 R22 2.06839 0.00002 0.00000 0.00050 0.00050 2.06889 A1 2.52974 -0.00749 -0.00002 -0.00299 -0.00304 2.52670 A2 1.95654 0.00251 0.00005 -0.00094 -0.00098 1.95556 A3 1.79675 0.00498 -0.00003 0.00428 0.00417 1.80092 A4 2.14444 -0.00009 0.00004 0.00274 0.00223 2.14667 A5 2.10988 -0.00009 -0.00003 -0.00271 -0.00330 2.10658 A6 2.02884 0.00018 -0.00001 -0.00037 -0.00093 2.02791 A7 2.11391 -0.00024 -0.00002 -0.00403 -0.00440 2.10951 A8 2.18771 0.00019 0.00003 0.00270 0.00238 2.19009 A9 1.98157 0.00005 0.00000 0.00139 0.00103 1.98260 A10 2.56057 -0.00776 -0.00005 -0.00739 -0.00740 2.55316 A11 1.78889 0.00519 0.00002 0.01601 0.01601 1.80490 A12 1.93367 0.00258 0.00003 -0.00859 -0.00858 1.92509 A13 2.21754 0.00042 0.00003 0.00501 0.00488 2.22242 A14 1.95206 -0.00126 -0.00003 -0.00937 -0.00955 1.94251 A15 2.11350 0.00085 0.00001 0.00475 0.00461 2.11810 A16 2.25751 0.00043 0.00001 0.00752 0.00332 2.26084 A17 1.89129 -0.00010 -0.00001 0.00274 -0.00147 1.88983 A18 2.13078 -0.00001 0.00000 0.00323 -0.00097 2.12981 A19 2.02746 0.00006 -0.00001 -0.00110 -0.00110 2.02635 A20 2.03485 -0.00066 0.00000 -0.00447 -0.00447 2.03038 A21 1.91991 0.00004 -0.00001 -0.00228 -0.00229 1.91762 A22 1.90843 -0.00040 0.00000 -0.00293 -0.00294 1.90550 A23 1.78873 -0.00010 0.00000 -0.00140 -0.00141 1.78733 A24 1.93191 0.00015 0.00001 0.00211 0.00211 1.93402 A25 1.95468 0.00009 0.00000 0.00177 0.00177 1.95645 A26 1.95489 0.00018 0.00000 0.00219 0.00219 1.95708 A27 1.79136 -0.00004 -0.00001 -0.00140 -0.00141 1.78996 A28 1.92069 -0.00003 0.00000 0.00029 0.00030 1.92099 A29 1.90458 0.00004 0.00000 0.00107 0.00108 1.90566 A30 1.95689 -0.00004 0.00000 -0.00087 -0.00087 1.95601 A31 1.95370 0.00012 0.00000 0.00171 0.00171 1.95541 A32 1.93138 -0.00004 0.00000 -0.00077 -0.00077 1.93061 D1 -0.00015 0.00001 -0.00003 -0.03214 -0.03218 -0.03233 D2 -3.13523 -0.00009 -0.00024 0.03247 0.03227 -3.10297 D3 3.11782 0.00059 0.00007 -0.00452 -0.00449 3.11333 D4 -0.01727 0.00049 -0.00014 0.06009 0.05996 0.04269 D5 0.02544 0.00058 0.00005 0.02089 0.02095 0.04639 D6 -3.10191 0.00013 0.00004 0.01718 0.01722 -3.08469 D7 -3.09369 0.00003 -0.00005 -0.00534 -0.00539 -3.09907 D8 0.06214 -0.00042 -0.00006 -0.00904 -0.00912 0.05302 D9 0.85866 -0.00269 -0.00001 -0.22588 -0.22583 0.63282 D10 -2.37407 0.00127 0.00001 -0.05547 -0.05544 -2.42951 D11 -2.27684 -0.00279 -0.00021 -0.16539 -0.16561 -2.44245 D12 0.77362 0.00118 -0.00018 0.00503 0.00478 0.77840 D13 -3.12550 -0.00046 -0.00016 -0.01363 -0.01382 -3.13931 D14 0.00122 0.00001 -0.00014 -0.00965 -0.00984 -0.00862 D15 0.01758 -0.00021 0.00002 -0.06618 -0.06611 -0.04853 D16 -3.13889 0.00026 0.00003 -0.06220 -0.06214 3.08216 D17 3.03546 0.00030 -0.00014 0.04288 0.04278 3.07825 D18 -0.09197 -0.00046 -0.00003 0.01029 0.01030 -0.08167 D19 -0.10474 0.00054 0.00002 -0.00618 -0.00620 -0.11094 D20 3.05101 -0.00022 0.00013 -0.03877 -0.03868 3.01233 D21 -3.13155 0.00025 -0.00007 0.00623 0.00615 -3.12540 D22 0.02324 -0.00045 0.00003 -0.02415 -0.02411 -0.00087 D23 -3.07961 -0.00210 -0.00004 -0.08557 -0.08533 3.11824 D24 -0.02118 0.00155 -0.00001 0.07021 0.06992 0.04874 D25 -3.01971 0.00007 0.00000 0.00090 0.00090 -3.01880 D26 -0.93380 -0.00002 0.00000 -0.00074 -0.00074 -0.93454 D27 1.18860 -0.00007 0.00000 -0.00081 -0.00081 1.18779 D28 -0.96431 0.00000 0.00000 -0.00132 -0.00132 -0.96562 D29 1.16073 -0.00004 0.00000 -0.00205 -0.00204 1.15868 D30 -3.04586 -0.00007 0.00000 -0.00157 -0.00157 -3.04742 Item Value Threshold Converged? Maximum Force 0.006451 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.263139 0.001800 NO RMS Displacement 0.068301 0.001200 NO Predicted change in Energy=-8.415700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056986 1.257721 -0.153642 2 6 0 0.915504 0.197797 -0.005059 3 6 0 -2.694023 1.312784 0.107123 4 6 0 -1.404662 1.691137 -0.118984 5 1 0 0.579563 -0.807562 0.265110 6 1 0 -3.515504 2.028203 0.003097 7 6 0 -3.140203 -0.055527 0.442874 8 6 0 2.377265 0.388462 -0.120300 9 8 0 -4.264193 -0.416386 0.709042 10 8 0 3.061707 1.320357 0.231636 11 8 0 -2.089254 -0.950164 0.401063 12 8 0 2.897708 -0.675914 -0.822614 13 6 0 4.329038 -0.649696 -1.064675 14 1 0 4.604189 0.282331 -1.567795 15 1 0 4.856636 -0.747136 -0.111158 16 1 0 4.474894 -1.523782 -1.708129 17 6 0 -2.416772 -2.336023 0.695031 18 1 0 -1.431572 -2.811212 0.729328 19 1 0 -2.939799 -2.403070 1.655291 20 1 0 -3.038684 -2.737636 -0.111529 21 1 0 0.598626 2.205556 -0.403336 22 1 0 -1.362490 2.770016 -0.412386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372068 0.000000 3 C 2.763889 3.779480 0.000000 4 C 1.524948 2.761560 1.362617 0.000000 5 H 2.171137 1.093890 3.903485 3.213748 0.000000 6 H 3.657991 4.794194 1.094293 2.141068 4.987965 7 C 3.507487 4.088224 1.477864 2.525593 3.799186 8 C 2.477987 1.478641 5.159850 3.999992 2.193342 9 O 4.713751 5.264639 2.412005 3.647492 4.879761 10 O 3.029968 2.433588 5.757081 4.495427 3.269587 11 O 3.128705 3.242117 2.360737 2.777694 2.676080 12 O 3.500881 2.315361 6.007228 4.960687 2.564034 13 C 4.766408 3.673315 7.385650 6.264914 3.981433 14 H 4.860892 4.006954 7.558510 6.339565 4.554670 15 H 5.201720 4.054217 7.829647 6.719307 4.294017 16 H 5.447118 4.305059 7.920519 6.886963 4.424957 17 C 4.444628 4.244342 3.706251 4.231430 3.391025 18 H 4.421725 3.886158 4.357553 4.581649 2.876591 19 H 5.065012 4.938080 4.032964 4.718816 4.106599 20 H 5.054485 4.925820 4.070934 4.720605 4.118100 21 H 1.119872 2.071264 3.449514 2.087737 3.086433 22 H 2.090191 3.459983 2.041174 1.118858 4.126698 6 7 8 9 10 6 H 0.000000 7 C 2.162449 0.000000 8 C 6.117901 5.563879 0.000000 9 O 2.652339 1.210132 6.741258 0.000000 10 O 6.619138 6.356207 1.208614 7.544071 0.000000 11 O 3.326144 1.380802 4.691858 2.260560 5.631729 12 O 7.008804 6.200219 1.377317 7.328449 2.263501 13 C 8.357519 7.642990 2.403962 8.777478 2.677248 14 H 8.452526 8.008279 2.658137 9.182614 2.587412 15 H 8.820901 8.045788 2.727077 9.163605 2.759313 16 H 8.910183 8.048123 3.252372 9.134588 3.721413 17 C 4.553290 2.405742 5.574081 2.664239 6.602846 18 H 5.318846 3.255038 5.046486 3.709360 6.124305 19 H 4.764175 2.649731 6.262312 2.568331 7.204775 20 H 4.791004 2.740689 6.253405 2.750166 7.334837 21 H 4.137960 4.450552 2.558417 5.635510 2.693239 22 H 2.314818 3.446074 4.443296 4.453160 4.699978 11 12 13 14 15 11 O 0.000000 12 O 5.142217 0.000000 13 C 6.590383 1.451890 0.000000 14 H 7.085028 2.094183 1.094308 0.000000 15 H 6.967710 2.085339 1.094098 1.801478 0.000000 16 H 6.918509 1.997632 1.095141 1.816164 1.816376 17 C 1.454060 5.770868 7.172602 7.827519 7.488456 18 H 2.000951 5.070571 6.408996 7.160809 6.671461 19 H 2.099393 6.572639 7.956666 8.631999 8.163753 20 H 2.087876 6.324325 7.716949 8.345922 8.142368 21 H 4.222597 3.710046 4.744029 4.593397 5.189837 22 H 3.876805 5.494725 6.671836 6.566948 7.151128 16 17 18 19 20 16 H 0.000000 17 C 7.343703 0.000000 18 H 6.518053 1.094350 0.000000 19 H 8.189226 1.095515 1.816242 0.000000 20 H 7.776659 1.094809 1.815286 1.800935 0.000000 21 H 5.534971 5.561023 5.529249 6.164238 6.144129 22 H 7.361433 5.330057 5.697226 5.789992 5.764925 21 22 21 H 0.000000 22 H 2.040753 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294766 1.231760 0.077091 2 6 0 -1.050060 0.109788 -0.153728 3 6 0 2.453779 1.469562 0.244508 4 6 0 1.123529 1.764743 0.249819 5 1 0 -0.612585 -0.878672 -0.321532 6 1 0 3.201461 2.243909 0.441580 7 6 0 3.033259 0.124625 0.045939 8 6 0 -2.520768 0.201839 -0.275891 9 8 0 4.205779 -0.166108 -0.025401 10 8 0 -3.198652 1.070409 -0.772687 11 8 0 2.047770 -0.839195 -0.034556 12 8 0 -3.077153 -0.870448 0.385650 13 6 0 -4.527497 -0.935665 0.400981 14 1 0 -4.937246 -0.007714 0.811498 15 1 0 -4.890477 -1.103850 -0.617355 16 1 0 -4.717527 -1.794181 1.053799 17 6 0 2.504829 -2.208420 -0.209512 18 1 0 1.569569 -2.752222 -0.374344 19 1 0 3.176262 -2.273125 -1.072728 20 1 0 3.015613 -2.536423 0.701598 21 1 0 -0.928051 2.147765 0.195410 22 1 0 0.967198 2.847858 0.482769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9623414 0.3605482 0.3127358 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 396.0376968569 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.006043 -0.000185 0.000525 Ang= -0.70 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) = -0.189376017611 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003138100 -0.006380723 0.001432522 2 6 -0.050941207 0.022859889 0.007306629 3 6 0.044301593 -0.015377854 -0.004116259 4 6 0.004292610 -0.001894137 -0.002006249 5 1 -0.001071562 0.000452341 -0.002844204 6 1 0.000752849 -0.000249741 0.001155080 7 6 0.000515094 0.001534362 0.000262214 8 6 -0.004143307 0.003859869 -0.009156333 9 8 0.000301530 -0.000015999 0.000323097 10 8 0.000865196 -0.000257490 0.002700991 11 8 -0.000473974 -0.000445154 0.000657601 12 8 -0.000242072 -0.001639727 0.002497168 13 6 0.000593731 -0.000557689 0.000151700 14 1 0.000304817 0.000243091 -0.000194083 15 1 0.000420618 -0.000069356 -0.000040408 16 1 0.000268517 -0.000064867 -0.000093564 17 6 0.000118168 0.000159173 -0.000027423 18 1 0.000014422 -0.000129979 -0.000019295 19 1 0.000078486 0.000107294 -0.000173910 20 1 0.000087714 0.000181091 0.000095593 21 1 0.000582826 -0.002005435 0.000710980 22 1 0.000235853 -0.000308956 0.001378151 ------------------------------------------------------------------- Cartesian Forces: Max 0.050941207 RMS 0.009229427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042784863 RMS 0.005360756 Search for a local minimum. Step number 18 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 18 DE= -1.88D-05 DEPred=-8.42D-04 R= 2.24D-02 Trust test= 2.24D-02 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00422 0.00453 0.00678 0.00950 Eigenvalues --- 0.00979 0.00993 0.01197 0.01509 0.01873 Eigenvalues --- 0.01951 0.02033 0.02601 0.02874 0.05102 Eigenvalues --- 0.09801 0.10247 0.10283 0.10904 0.10932 Eigenvalues --- 0.13767 0.15749 0.15997 0.15998 0.16000 Eigenvalues --- 0.16002 0.16012 0.16058 0.16154 0.18993 Eigenvalues --- 0.20679 0.20979 0.23105 0.24415 0.24889 Eigenvalues --- 0.24996 0.25076 0.25275 0.25409 0.30729 Eigenvalues --- 0.32113 0.32286 0.34163 0.34169 0.34284 Eigenvalues --- 0.34301 0.34336 0.34341 0.34752 0.36496 Eigenvalues --- 0.37711 0.37865 0.38666 0.49194 0.49580 Eigenvalues --- 0.53381 0.59237 0.98809 1.021381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23917193D-03 EMin= 2.41558088D-03 Quartic linear search produced a step of -0.49310. Iteration 1 RMS(Cart)= 0.06292079 RMS(Int)= 0.00235026 Iteration 2 RMS(Cart)= 0.00510173 RMS(Int)= 0.00036895 Iteration 3 RMS(Cart)= 0.00001740 RMS(Int)= 0.00036890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036890 Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59283 -0.01772 -0.00731 -0.00899 -0.01627 2.57656 R2 2.88173 -0.01009 0.00239 -0.02815 -0.02572 2.85601 R3 2.11625 -0.00157 -0.00324 0.00084 -0.00241 2.11385 R4 7.14218 -0.04278 0.00000 0.00000 0.00000 7.14218 R5 2.06715 -0.00079 0.00249 -0.00510 -0.00261 2.06454 R6 2.79423 -0.00139 0.00215 -0.01119 -0.00904 2.78519 R7 2.57497 -0.00422 -0.00449 0.01945 0.01500 2.58997 R8 2.06791 -0.00084 -0.00147 -0.00555 -0.00702 2.06089 R9 2.79276 -0.00123 -0.00005 -0.01030 -0.01034 2.78241 R10 2.11433 -0.00065 -0.00172 0.00359 0.00187 2.11621 R11 2.28682 -0.00020 0.00057 0.00224 0.00282 2.28963 R12 2.60934 -0.00007 -0.00172 0.00372 0.00201 2.61134 R13 2.28395 0.00108 -0.00024 0.00112 0.00088 2.28483 R14 2.60275 0.00094 0.00137 -0.00197 -0.00060 2.60215 R15 2.74778 -0.00040 -0.00100 0.00095 -0.00005 2.74772 R16 2.74368 0.00159 0.00193 -0.00195 -0.00003 2.74365 R17 2.06794 0.00037 0.00065 -0.00013 0.00052 2.06846 R18 2.06754 0.00017 0.00044 -0.00026 0.00018 2.06773 R19 2.06952 0.00014 0.00041 -0.00047 -0.00007 2.06945 R20 2.06802 0.00007 0.00034 -0.00044 -0.00009 2.06793 R21 2.07022 -0.00020 -0.00037 0.00011 -0.00026 2.06996 R22 2.06889 -0.00019 -0.00025 -0.00019 -0.00044 2.06845 A1 2.52670 -0.00513 0.00150 0.00594 0.00748 2.53418 A2 1.95556 0.00097 0.00048 -0.02509 -0.02463 1.93093 A3 1.80092 0.00416 -0.00206 0.01906 0.01698 1.81790 A4 2.14667 -0.00056 -0.00110 -0.01228 -0.01427 2.13240 A5 2.10658 -0.00125 0.00163 0.00189 0.00262 2.10920 A6 2.02791 0.00192 0.00046 0.01392 0.01347 2.04138 A7 2.10951 -0.00005 0.00217 -0.00148 0.00003 2.10954 A8 2.19009 0.00004 -0.00117 -0.00737 -0.00920 2.18089 A9 1.98260 0.00008 -0.00051 0.01098 0.00981 1.99241 A10 2.55316 -0.00489 0.00365 0.00690 0.01037 2.56353 A11 1.80490 0.00230 -0.00790 0.01564 0.00750 1.81241 A12 1.92509 0.00260 0.00423 -0.02223 -0.01824 1.90685 A13 2.22242 -0.00001 -0.00241 0.00023 -0.00224 2.22018 A14 1.94251 0.00037 0.00471 -0.00313 0.00151 1.94403 A15 2.11810 -0.00035 -0.00227 0.00215 -0.00019 2.11791 A16 2.26084 -0.00030 -0.00164 -0.00024 -0.00042 2.26042 A17 1.88983 0.00050 0.00072 -0.00024 0.00194 1.89177 A18 2.12981 0.00011 0.00048 -0.00083 0.00110 2.13091 A19 2.02635 0.00016 0.00054 0.00026 0.00080 2.02716 A20 2.03038 0.00114 0.00221 -0.00344 -0.00123 2.02915 A21 1.91762 0.00021 0.00113 -0.00005 0.00109 1.91870 A22 1.90550 0.00052 0.00145 -0.00090 0.00055 1.90605 A23 1.78733 0.00025 0.00069 -0.00151 -0.00082 1.78651 A24 1.93402 -0.00028 -0.00104 0.00094 -0.00010 1.93392 A25 1.95645 -0.00027 -0.00087 0.00042 -0.00045 1.95600 A26 1.95708 -0.00034 -0.00108 0.00084 -0.00024 1.95684 A27 1.78996 0.00024 0.00069 0.00089 0.00158 1.79154 A28 1.92099 -0.00015 -0.00015 -0.00119 -0.00134 1.91965 A29 1.90566 -0.00021 -0.00053 -0.00051 -0.00104 1.90462 A30 1.95601 0.00004 0.00043 -0.00025 0.00018 1.95620 A31 1.95541 0.00001 -0.00084 0.00149 0.00065 1.95605 A32 1.93061 0.00006 0.00038 -0.00041 -0.00003 1.93058 D1 -0.03233 0.00069 0.01587 -0.01608 -0.00049 -0.03282 D2 -3.10297 -0.00133 -0.01591 -0.07839 -0.09390 3.08632 D3 3.11333 0.00078 0.00221 0.01908 0.02089 3.13422 D4 0.04269 -0.00124 -0.02957 -0.04323 -0.07252 -0.02983 D5 0.04639 0.00060 -0.01033 0.05104 0.04088 0.08727 D6 -3.08469 -0.00024 -0.00849 0.00133 -0.00719 -3.09189 D7 -3.09907 0.00051 0.00266 0.01751 0.02019 -3.07888 D8 0.05302 -0.00033 0.00450 -0.03220 -0.02787 0.02515 D9 0.63282 0.00240 0.11136 -0.14680 -0.03507 0.59776 D10 -2.42951 -0.00224 0.02734 -0.12766 -0.10000 -2.52951 D11 -2.44245 0.00059 0.08166 -0.20404 -0.12270 -2.56516 D12 0.77840 -0.00404 -0.00236 -0.18490 -0.18763 0.59077 D13 -3.13931 -0.00067 0.00681 -0.05562 -0.04861 3.09526 D14 -0.00862 0.00020 0.00485 -0.00394 0.00092 -0.00770 D15 -0.04853 0.00088 0.03260 -0.00045 0.03215 -0.01639 D16 3.08216 0.00175 0.03064 0.05123 0.08167 -3.11935 D17 3.07825 -0.00091 -0.02110 0.00800 -0.01321 3.06504 D18 -0.08167 -0.00036 -0.00508 -0.03920 -0.04436 -0.12604 D19 -0.11094 0.00054 0.00306 0.05940 0.06255 -0.04839 D20 3.01233 0.00109 0.01907 0.01220 0.03139 3.04372 D21 -3.12540 -0.00020 -0.00303 0.01568 0.01266 -3.11274 D22 -0.00087 0.00031 0.01189 -0.02829 -0.01642 -0.01729 D23 3.11824 0.00237 0.04208 -0.01749 0.02451 -3.14043 D24 0.04874 -0.00182 -0.03448 -0.00012 -0.03453 0.01422 D25 -3.01880 -0.00006 -0.00045 -0.00081 -0.00125 -3.02006 D26 -0.93454 0.00006 0.00036 -0.00116 -0.00080 -0.93534 D27 1.18779 -0.00010 0.00040 -0.00275 -0.00235 1.18544 D28 -0.96562 -0.00004 0.00065 -0.00093 -0.00029 -0.96591 D29 1.15868 0.00008 0.00101 -0.00037 0.00064 1.15932 D30 -3.04742 0.00005 0.00077 -0.00059 0.00018 -3.04724 Item Value Threshold Converged? Maximum Force 0.010964 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.239925 0.001800 NO RMS Displacement 0.061657 0.001200 NO Predicted change in Energy=-1.059625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051399 1.275565 -0.118392 2 6 0 0.919838 0.231037 -0.000948 3 6 0 -2.703122 1.303463 0.091462 4 6 0 -1.402449 1.688223 -0.105080 5 1 0 0.581231 -0.786463 0.207894 6 1 0 -3.516862 2.026326 0.023218 7 6 0 -3.136121 -0.060217 0.439054 8 6 0 2.369173 0.429314 -0.180876 9 8 0 -4.261897 -0.429022 0.693295 10 8 0 3.056563 1.382116 0.104673 11 8 0 -2.081763 -0.952005 0.388149 12 8 0 2.890025 -0.694542 -0.782366 13 6 0 4.318796 -0.681588 -1.040033 14 1 0 4.582952 0.199238 -1.633733 15 1 0 4.856494 -0.683493 -0.087071 16 1 0 4.464848 -1.612648 -1.597754 17 6 0 -2.402259 -2.340365 0.677887 18 1 0 -1.415895 -2.813541 0.704031 19 1 0 -2.919093 -2.412201 1.640993 20 1 0 -3.028625 -2.739203 -0.126286 21 1 0 0.603761 2.226194 -0.324458 22 1 0 -1.372035 2.784069 -0.333673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363457 0.000000 3 C 2.762644 3.779480 0.000000 4 C 1.511337 2.743583 1.370554 0.000000 5 H 2.153867 1.092509 3.894652 3.187006 0.000000 6 H 3.649134 4.786225 1.090579 2.145114 4.973957 7 C 3.500763 4.090138 1.472390 2.521655 3.794677 8 C 2.468222 1.473859 5.154267 3.976899 2.196813 9 O 4.708394 5.269537 2.406967 3.646447 4.880499 10 O 3.015314 2.429348 5.760237 4.474426 3.292515 11 O 3.125545 3.249707 2.358229 2.770478 2.674216 12 O 3.518520 2.312780 6.003240 4.955968 2.513880 13 C 4.784406 3.669537 7.384310 6.262810 3.941790 14 H 4.897929 4.010661 7.568519 6.354438 4.514085 15 H 5.189203 4.042406 7.818418 6.693260 4.286663 16 H 5.478030 4.303029 7.920665 6.895578 4.361814 17 C 4.441784 4.255497 3.702958 4.224001 3.396574 18 H 4.421551 3.901551 4.356824 4.573917 2.888548 19 H 5.051621 4.941667 4.031606 4.707702 4.116924 20 H 5.060135 4.942509 4.061590 4.716672 4.117758 21 H 1.118599 2.045780 3.458308 2.088641 3.059413 22 H 2.085209 3.446935 2.035860 1.119848 4.105757 6 7 8 9 10 6 H 0.000000 7 C 2.161376 0.000000 8 C 6.102254 5.561673 0.000000 9 O 2.651945 1.211622 6.743293 0.000000 10 O 6.605419 6.367218 1.209080 7.562179 0.000000 11 O 3.326130 1.381864 4.694961 2.262655 5.650741 12 O 7.007160 6.181317 1.377000 7.307398 2.264305 13 C 8.358279 7.625588 2.402766 8.757654 2.676276 14 H 8.467037 7.996740 2.657921 9.167394 2.598291 15 H 8.801612 8.034126 2.726519 9.155260 2.746499 16 H 8.920615 8.020807 3.251001 9.099777 3.721577 17 C 4.554001 2.407212 5.583471 2.666782 6.632056 18 H 5.319951 3.257328 5.062203 3.712920 6.161627 19 H 4.761833 2.650205 6.273688 2.575705 7.243313 20 H 4.792806 2.740096 6.259289 2.744013 7.353103 21 H 4.140092 4.449421 2.523108 5.635657 2.629231 22 H 2.302570 3.434978 4.423218 4.441838 4.665844 11 12 13 14 15 11 O 0.000000 12 O 5.114203 0.000000 13 C 6.563534 1.451876 0.000000 14 H 7.059164 2.095154 1.094583 0.000000 15 H 6.959694 2.085799 1.094193 1.801722 0.000000 16 H 6.873018 1.996958 1.095106 1.816088 1.816281 17 C 1.454032 5.731435 7.132697 7.783723 7.484643 18 H 2.002118 5.023990 6.361891 7.108314 6.671267 19 H 2.098312 6.524483 7.910117 8.592096 8.150729 20 H 2.086927 6.296150 7.684615 8.297164 8.148778 21 H 4.221469 3.737296 4.771659 4.653677 5.158330 22 H 3.870788 5.519712 6.700394 6.620678 7.132978 16 17 18 19 20 16 H 0.000000 17 C 7.270850 0.000000 18 H 6.428334 1.094300 0.000000 19 H 8.102552 1.095377 1.816198 0.000000 20 H 7.719228 1.094578 1.815448 1.800612 0.000000 21 H 5.591599 5.558266 5.525915 6.147212 6.155377 22 H 7.416079 5.323950 5.693153 5.770089 5.770081 21 22 21 H 0.000000 22 H 2.053066 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286418 1.243216 0.034091 2 6 0 -1.054727 0.135601 -0.170620 3 6 0 2.458570 1.461794 0.256491 4 6 0 1.120802 1.758573 0.229735 5 1 0 -0.621228 -0.861458 -0.277986 6 1 0 3.201916 2.243158 0.418567 7 6 0 3.029829 0.121710 0.042548 8 6 0 -2.524069 0.235240 -0.228630 9 8 0 4.203443 -0.173695 -0.015690 10 8 0 -3.218249 1.125919 -0.660696 11 8 0 2.041575 -0.841277 -0.031996 12 8 0 -3.059159 -0.902008 0.333930 13 6 0 -4.508460 -0.982981 0.364171 14 1 0 -4.920889 -0.103714 0.869053 15 1 0 -4.886395 -1.055949 -0.660085 16 1 0 -4.680018 -1.902605 0.933484 17 6 0 2.494421 -2.212077 -0.205338 18 1 0 1.557957 -2.755514 -0.364092 19 1 0 3.161487 -2.279332 -1.071565 20 1 0 3.009651 -2.537276 0.703995 21 1 0 -0.925659 2.158164 0.108300 22 1 0 0.982618 2.856546 0.401257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9578042 0.3625397 0.3125341 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 396.3105911555 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005369 -0.000414 -0.000111 Ang= -0.62 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) = -0.190187720233 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002845012 -0.000551336 -0.001327587 2 6 -0.049577601 0.012193433 0.001074940 3 6 0.054788112 -0.011263662 0.000649475 4 6 -0.008258657 0.001295774 0.003058664 5 1 0.000129308 -0.001184704 -0.000531413 6 1 -0.000459932 0.000187651 -0.000977790 7 6 -0.003300708 -0.003266435 -0.004475625 8 6 -0.000207841 0.001032085 -0.000192593 9 8 0.002396646 0.000289269 0.001542635 10 8 0.000829760 0.001064810 0.000078087 11 8 -0.000699665 -0.000020732 0.001528723 12 8 -0.000284142 -0.000818896 0.000862638 13 6 0.000716871 -0.000461809 -0.000227911 14 1 0.000228827 0.000099294 -0.000097669 15 1 0.000302879 -0.000005956 0.000029209 16 1 0.000325436 -0.000118931 -0.000116077 17 6 -0.000098255 0.000459688 0.000172953 18 1 0.000041816 -0.000010542 -0.000050034 19 1 0.000062210 -0.000038118 -0.000108109 20 1 0.000011016 0.000055892 -0.000008879 21 1 -0.000537070 0.001615552 0.000128703 22 1 0.000745979 -0.000552327 -0.001012340 ------------------------------------------------------------------- Cartesian Forces: Max 0.054788112 RMS 0.009448715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041637485 RMS 0.005070420 Search for a local minimum. Step number 19 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 DE= -8.12D-04 DEPred=-1.06D-03 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 8.4853D-01 9.5677D-01 Trust test= 7.66D-01 RLast= 3.19D-01 DXMaxT set to 8.49D-01 ITU= 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00265 0.00450 0.00678 0.00978 Eigenvalues --- 0.00993 0.01181 0.01343 0.01597 0.01919 Eigenvalues --- 0.02021 0.02064 0.02661 0.02871 0.05148 Eigenvalues --- 0.10252 0.10265 0.10899 0.10931 0.12181 Eigenvalues --- 0.14372 0.15735 0.15996 0.15998 0.16000 Eigenvalues --- 0.16004 0.16013 0.16044 0.16260 0.19562 Eigenvalues --- 0.20708 0.21051 0.23030 0.24400 0.24939 Eigenvalues --- 0.24994 0.25097 0.25302 0.25387 0.31030 Eigenvalues --- 0.32084 0.32402 0.34163 0.34167 0.34280 Eigenvalues --- 0.34299 0.34334 0.34339 0.34738 0.37328 Eigenvalues --- 0.37718 0.38079 0.39157 0.49348 0.49574 Eigenvalues --- 0.54728 0.59576 0.98948 1.023931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.79651577D-04 EMin= 2.20277428D-03 Quartic linear search produced a step of -0.16038. Iteration 1 RMS(Cart)= 0.08591895 RMS(Int)= 0.00243464 Iteration 2 RMS(Cart)= 0.00567297 RMS(Int)= 0.00023775 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00023762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023762 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57656 -0.00486 0.00261 -0.01346 -0.01086 2.56570 R2 2.85601 -0.00539 0.00413 -0.01290 -0.00878 2.84723 R3 2.11385 0.00108 0.00039 0.00145 0.00184 2.11568 R4 7.14218 -0.04164 0.00000 0.00000 0.00000 7.14218 R5 2.06454 0.00096 0.00042 -0.00078 -0.00036 2.06418 R6 2.78519 0.00195 0.00145 -0.00466 -0.00321 2.78198 R7 2.58997 -0.01177 -0.00241 0.00957 0.00716 2.59713 R8 2.06089 0.00053 0.00113 -0.00295 -0.00183 2.05907 R9 2.78241 0.00248 0.00166 -0.00053 0.00113 2.78354 R10 2.11621 -0.00031 -0.00030 0.00280 0.00250 2.11870 R11 2.28963 -0.00199 -0.00045 0.00023 -0.00022 2.28941 R12 2.61134 -0.00087 -0.00032 0.00067 0.00035 2.61170 R13 2.28483 0.00133 -0.00014 0.00162 0.00148 2.28631 R14 2.60215 0.00136 0.00010 0.00137 0.00146 2.60362 R15 2.74772 -0.00045 0.00001 -0.00021 -0.00020 2.74752 R16 2.74365 0.00162 0.00000 0.00294 0.00295 2.74660 R17 2.06846 0.00019 -0.00008 0.00063 0.00054 2.06901 R18 2.06773 0.00017 -0.00003 0.00041 0.00038 2.06811 R19 2.06945 0.00020 0.00001 0.00029 0.00030 2.06975 R20 2.06793 0.00004 0.00001 -0.00015 -0.00014 2.06779 R21 2.06996 -0.00012 0.00004 -0.00027 -0.00023 2.06973 R22 2.06845 -0.00002 0.00007 -0.00031 -0.00024 2.06822 A1 2.53418 -0.00778 -0.00120 0.00420 0.00300 2.53718 A2 1.93093 0.00523 0.00395 -0.01086 -0.00690 1.92403 A3 1.81790 0.00256 -0.00272 0.00661 0.00390 1.82180 A4 2.13240 0.00099 0.00229 -0.00773 -0.00528 2.12712 A5 2.10920 -0.00089 -0.00042 -0.00007 -0.00032 2.10887 A6 2.04138 -0.00009 -0.00216 0.00778 0.00578 2.04716 A7 2.10954 -0.00053 0.00000 -0.00136 -0.00140 2.10815 A8 2.18089 0.00099 0.00148 -0.00201 -0.00057 2.18032 A9 1.99241 -0.00044 -0.00157 0.00390 0.00230 1.99470 A10 2.56353 -0.00777 -0.00166 0.00650 0.00486 2.56839 A11 1.81241 0.00301 -0.00120 0.00186 0.00070 1.81310 A12 1.90685 0.00477 0.00292 -0.00864 -0.00568 1.90117 A13 2.22018 0.00063 0.00036 0.00171 0.00084 2.22102 A14 1.94403 0.00048 -0.00024 0.00294 0.00146 1.94549 A15 2.11791 -0.00101 0.00003 -0.00086 -0.00206 2.11585 A16 2.26042 0.00005 0.00007 -0.00093 -0.00084 2.25958 A17 1.89177 0.00021 -0.00031 0.00177 0.00148 1.89325 A18 2.13091 -0.00025 -0.00018 -0.00098 -0.00114 2.12978 A19 2.02716 -0.00022 -0.00013 -0.00043 -0.00056 2.02660 A20 2.02915 0.00121 0.00020 0.00275 0.00294 2.03209 A21 1.91870 0.00017 -0.00017 0.00202 0.00184 1.92054 A22 1.90605 0.00028 -0.00009 0.00075 0.00066 1.90671 A23 1.78651 0.00039 0.00013 0.00155 0.00168 1.78819 A24 1.93392 -0.00025 0.00002 -0.00129 -0.00128 1.93264 A25 1.95600 -0.00024 0.00007 -0.00138 -0.00131 1.95469 A26 1.95684 -0.00027 0.00004 -0.00126 -0.00122 1.95562 A27 1.79154 -0.00003 -0.00025 0.00110 0.00085 1.79239 A28 1.91965 0.00011 0.00021 -0.00072 -0.00050 1.91915 A29 1.90462 -0.00011 0.00017 -0.00120 -0.00104 1.90358 A30 1.95620 0.00002 -0.00003 0.00021 0.00018 1.95637 A31 1.95605 0.00000 -0.00010 0.00066 0.00056 1.95661 A32 1.93058 0.00001 0.00001 -0.00007 -0.00006 1.93052 D1 -0.03282 0.00040 0.00008 0.05368 0.05382 0.02100 D2 3.08632 0.00101 0.01506 0.05318 0.06815 -3.12871 D3 3.13422 -0.00010 -0.00335 0.05719 0.05392 -3.09504 D4 -0.02983 0.00051 0.01163 0.05669 0.06826 0.03843 D5 0.08727 -0.00034 -0.00656 0.02494 0.01836 0.10563 D6 -3.09189 0.00045 0.00115 0.01166 0.01282 -3.07907 D7 -3.07888 0.00017 -0.00324 0.02141 0.01817 -3.06071 D8 0.02515 0.00096 0.00447 0.00813 0.01263 0.03778 D9 0.59776 -0.00064 0.00562 -0.19319 -0.18764 0.41011 D10 -2.52951 -0.00157 0.01604 -0.18117 -0.16522 -2.69472 D11 -2.56516 -0.00004 0.01968 -0.19385 -0.17408 -2.73924 D12 0.59077 -0.00097 0.03009 -0.18183 -0.15166 0.43911 D13 3.09526 0.00086 0.00780 0.00060 0.00835 3.10361 D14 -0.00770 0.00008 -0.00015 0.01412 0.01396 0.00626 D15 -0.01639 0.00006 -0.00516 -0.02273 -0.02787 -0.04426 D16 -3.11935 -0.00071 -0.01310 -0.00921 -0.02226 3.14157 D17 3.06504 -0.00088 0.00212 -0.02741 -0.02527 3.03977 D18 -0.12604 0.00154 0.00712 0.06082 0.06798 -0.05806 D19 -0.04839 -0.00162 -0.01003 -0.04928 -0.05936 -0.10775 D20 3.04372 0.00080 -0.00503 0.03895 0.03389 3.07761 D21 -3.11274 -0.00120 -0.00203 -0.04485 -0.04681 3.12363 D22 -0.01729 0.00111 0.00263 0.03751 0.04007 0.02278 D23 -3.14043 0.00049 -0.00393 -0.00817 -0.01211 3.13065 D24 0.01422 -0.00035 0.00554 0.00277 0.00831 0.02253 D25 -3.02006 -0.00008 0.00020 -0.00409 -0.00389 -3.02394 D26 -0.93534 -0.00003 0.00013 -0.00358 -0.00345 -0.93879 D27 1.18544 -0.00001 0.00038 -0.00488 -0.00451 1.18093 D28 -0.96591 0.00001 0.00005 -0.00114 -0.00110 -0.96700 D29 1.15932 -0.00001 -0.00010 -0.00098 -0.00108 1.15824 D30 -3.04724 0.00000 -0.00003 -0.00129 -0.00132 -3.04856 Item Value Threshold Converged? Maximum Force 0.005029 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.402858 0.001800 NO RMS Displacement 0.085574 0.001200 NO Predicted change in Energy=-5.408456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039302 1.271583 -0.159312 2 6 0 0.901822 0.223620 -0.124534 3 6 0 -2.706039 1.313958 0.156475 4 6 0 -1.405328 1.691518 -0.076798 5 1 0 0.554909 -0.805259 -0.005289 6 1 0 -3.512066 2.046814 0.134188 7 6 0 -3.146162 -0.062209 0.443082 8 6 0 2.352515 0.435727 -0.257776 9 8 0 -4.259910 -0.427100 0.749941 10 8 0 3.009045 1.426025 -0.029628 11 8 0 -2.092632 -0.954278 0.377123 12 8 0 2.918007 -0.716390 -0.758883 13 6 0 4.355294 -0.691243 -0.973480 14 1 0 4.622988 0.148405 -1.623152 15 1 0 4.862945 -0.610695 -0.007301 16 1 0 4.539152 -1.657525 -1.455248 17 6 0 -2.410877 -2.343060 0.666790 18 1 0 -1.425474 -2.818692 0.676142 19 1 0 -2.913159 -2.416942 1.637273 20 1 0 -3.050693 -2.736752 -0.129117 21 1 0 0.596754 2.226297 -0.335964 22 1 0 -1.375435 2.796451 -0.264545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357710 0.000000 3 C 2.763769 3.779480 0.000000 4 C 1.506689 2.734949 1.374343 0.000000 5 H 2.145425 1.092319 3.892433 3.175144 0.000000 6 H 3.646826 4.782613 1.089612 2.146880 4.969312 7 C 3.505576 4.097568 1.472986 2.525141 3.801459 8 C 2.461565 1.472159 5.150909 3.966251 2.198905 9 O 4.711208 5.275568 2.407903 3.649750 4.888339 10 O 2.976582 2.427997 5.719211 4.422601 3.316927 11 O 3.128475 3.256664 2.360053 2.771041 2.679163 12 O 3.549432 2.313227 6.048975 4.995447 2.481941 13 C 4.810753 3.672077 7.426982 6.298124 3.923432 14 H 4.941106 4.012304 7.631528 6.411942 4.480649 15 H 5.180117 4.049731 7.811571 6.678044 4.312428 16 H 5.523384 4.305772 7.995009 6.960823 4.324688 17 C 4.444262 4.264741 3.704230 4.223964 3.407698 18 H 4.424240 3.913190 4.357603 4.572671 2.905198 19 H 5.054697 4.962924 4.019363 4.700111 4.162094 20 H 5.061198 4.938239 4.075365 4.724356 4.092232 21 H 1.119571 2.036783 3.461690 2.088417 3.049825 22 H 2.082733 3.438745 2.036063 1.121169 4.094601 6 7 8 9 10 6 H 0.000000 7 C 2.162702 0.000000 8 C 6.094468 5.565482 0.000000 9 O 2.656816 1.211504 6.744192 0.000000 10 O 6.552640 6.350186 1.209865 7.541850 0.000000 11 O 3.328718 1.382051 4.700483 2.261416 5.644324 12 O 7.055403 6.216657 1.377775 7.340486 2.264960 13 C 8.403526 7.659907 2.406952 8.789863 2.680685 14 H 8.536469 8.041975 2.664930 9.212418 2.603161 15 H 8.787672 8.040490 2.731299 9.156069 2.754210 16 H 9.003918 8.075441 3.255308 9.154250 3.725843 17 C 4.557113 2.406859 5.591635 2.663970 6.638264 18 H 5.321723 3.257804 5.073130 3.709338 6.179053 19 H 4.747955 2.650500 6.281421 2.561361 7.253926 20 H 4.812972 2.736733 6.267044 2.751262 7.352485 21 H 4.139524 4.455737 2.508974 5.639759 2.559966 22 H 2.299160 3.436299 4.412559 4.443046 4.599665 11 12 13 14 15 11 O 0.000000 12 O 5.143306 0.000000 13 C 6.593107 1.453437 0.000000 14 H 7.093416 2.098044 1.094871 0.000000 15 H 6.974660 2.087781 1.094394 1.801330 0.000000 16 H 6.916118 1.999693 1.095265 1.815655 1.815833 17 C 1.453926 5.751139 7.155421 7.805541 7.507594 18 H 2.002637 5.034362 6.376878 7.118588 6.699743 19 H 2.097768 6.529620 7.913563 8.602609 8.150763 20 H 2.085995 6.332760 7.729535 8.333165 8.195159 21 H 4.225795 3.771802 4.800531 4.710101 5.133901 22 H 3.872219 5.569387 6.745951 6.696196 7.112820 16 17 18 19 20 16 H 0.000000 17 C 7.299034 0.000000 18 H 6.439557 1.094227 0.000000 19 H 8.104155 1.095255 1.816145 0.000000 20 H 7.780045 1.094453 1.815625 1.800369 0.000000 21 H 5.646183 5.561509 5.528624 6.145960 6.162671 22 H 7.499201 5.324857 5.693613 5.758557 5.782834 21 22 21 H 0.000000 22 H 2.054192 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282466 1.240031 0.058516 2 6 0 -1.058006 0.132387 -0.064113 3 6 0 2.468701 1.466834 0.192902 4 6 0 1.125757 1.758925 0.191824 5 1 0 -0.630651 -0.872818 -0.073710 6 1 0 3.210995 2.255887 0.309732 7 6 0 3.037913 0.115714 0.050919 8 6 0 -2.521276 0.244962 -0.179959 9 8 0 4.208291 -0.179989 -0.051630 10 8 0 -3.193114 1.176112 -0.561228 11 8 0 2.047657 -0.846354 -0.011372 12 8 0 -3.086847 -0.924515 0.279079 13 6 0 -4.538412 -0.994178 0.254911 14 1 0 -4.963744 -0.151422 0.809526 15 1 0 -4.882647 -0.987580 -0.783915 16 1 0 -4.737193 -1.951832 0.747852 17 6 0 2.498260 -2.218901 -0.175614 18 1 0 1.560763 -2.763940 -0.321781 19 1 0 3.158457 -2.294005 -1.046293 20 1 0 3.020972 -2.534705 0.732608 21 1 0 -0.921757 2.158444 0.094049 22 1 0 0.994082 2.865296 0.316820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669512 0.3620094 0.3104877 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 396.2084156559 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002745 0.000396 0.000953 Ang= -0.34 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) = -0.190468004601 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517774 0.004497691 -0.001495659 2 6 -0.045950884 0.006251970 0.004580798 3 6 0.057346901 -0.012714838 -0.008034868 4 6 -0.014040999 0.001844430 0.002906386 5 1 0.000676774 -0.001868933 0.000473613 6 1 -0.000543160 0.000528448 0.000076394 7 6 -0.000969358 -0.001239352 0.005502122 8 6 0.001393046 0.001046501 -0.004113584 9 8 0.001325174 -0.000103888 -0.002111317 10 8 0.000684373 0.000328384 0.000896551 11 8 -0.000870814 -0.000037435 -0.000873728 12 8 0.000662367 -0.000618162 0.001199817 13 6 0.000070277 -0.000220176 0.000211210 14 1 -0.000179072 0.000039265 0.000044588 15 1 0.000052286 0.000002976 -0.000013954 16 1 0.000006728 -0.000009230 0.000003951 17 6 -0.000272182 0.000397845 -0.000310833 18 1 0.000086620 0.000066337 -0.000027292 19 1 0.000020113 -0.000003239 0.000043308 20 1 0.000023038 -0.000169810 0.000015090 21 1 -0.000748315 0.002786252 0.001579166 22 1 0.000709315 -0.000805035 -0.000551759 ------------------------------------------------------------------- Cartesian Forces: Max 0.057346901 RMS 0.009534478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040935426 RMS 0.005202282 Search for a local minimum. Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -2.80D-04 DEPred=-5.41D-04 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 1.4270D+00 1.1540D+00 Trust test= 5.18D-01 RLast= 3.85D-01 DXMaxT set to 1.15D+00 ITU= 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00291 0.00460 0.00678 0.00978 Eigenvalues --- 0.00993 0.01184 0.01506 0.01793 0.01945 Eigenvalues --- 0.02027 0.02550 0.02860 0.04059 0.04343 Eigenvalues --- 0.10248 0.10269 0.10899 0.10918 0.12425 Eigenvalues --- 0.14301 0.15726 0.15996 0.15999 0.16003 Eigenvalues --- 0.16008 0.16014 0.16072 0.16189 0.19903 Eigenvalues --- 0.20687 0.21286 0.23069 0.24395 0.24940 Eigenvalues --- 0.24994 0.25080 0.25286 0.25400 0.31132 Eigenvalues --- 0.32104 0.32336 0.34163 0.34168 0.34281 Eigenvalues --- 0.34297 0.34333 0.34338 0.34620 0.37225 Eigenvalues --- 0.37698 0.38065 0.39438 0.48899 0.49600 Eigenvalues --- 0.53798 0.82456 0.98892 1.022621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.78437123D-04 EMin= 1.11800914D-03 Quartic linear search produced a step of -0.29013. Iteration 1 RMS(Cart)= 0.08957696 RMS(Int)= 0.00377010 Iteration 2 RMS(Cart)= 0.00709398 RMS(Int)= 0.00006578 Iteration 3 RMS(Cart)= 0.00002339 RMS(Int)= 0.00006509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006509 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56570 0.00307 0.00315 -0.00505 -0.00190 2.56380 R2 2.84723 -0.00372 0.00255 0.00647 0.00901 2.85624 R3 2.11568 0.00175 -0.00053 0.00526 0.00473 2.12041 R4 7.14218 -0.04094 0.00000 0.00000 0.00000 7.14218 R5 2.06418 0.00160 0.00010 -0.00028 -0.00018 2.06401 R6 2.78198 0.00289 0.00093 -0.00160 -0.00067 2.78131 R7 2.59713 -0.01621 -0.00208 -0.00656 -0.00864 2.58849 R8 2.05907 0.00076 0.00053 0.00093 0.00146 2.06053 R9 2.78354 0.00165 -0.00033 0.00592 0.00559 2.78913 R10 2.11870 -0.00068 -0.00072 0.00105 0.00032 2.11902 R11 2.28941 -0.00172 0.00006 -0.00265 -0.00259 2.28682 R12 2.61170 -0.00088 -0.00010 0.00009 -0.00001 2.61168 R13 2.28631 0.00081 -0.00043 0.00231 0.00188 2.28820 R14 2.60362 0.00040 -0.00043 0.00180 0.00137 2.60499 R15 2.74752 -0.00030 0.00006 -0.00055 -0.00050 2.74703 R16 2.74660 -0.00009 -0.00086 0.00448 0.00362 2.75022 R17 2.06901 -0.00004 -0.00016 0.00051 0.00036 2.06936 R18 2.06811 0.00001 -0.00011 0.00044 0.00033 2.06844 R19 2.06975 0.00001 -0.00009 0.00044 0.00035 2.07010 R20 2.06779 0.00005 0.00004 -0.00018 -0.00014 2.06765 R21 2.06973 0.00003 0.00007 -0.00014 -0.00007 2.06966 R22 2.06822 0.00004 0.00007 -0.00017 -0.00010 2.06811 A1 2.53718 -0.00905 -0.00087 0.00192 0.00104 2.53821 A2 1.92403 0.00675 0.00200 0.00331 0.00530 1.92933 A3 1.82180 0.00231 -0.00113 -0.00507 -0.00622 1.81558 A4 2.12712 0.00161 0.00153 0.00406 0.00558 2.13271 A5 2.10887 -0.00068 0.00009 -0.00756 -0.00747 2.10140 A6 2.04716 -0.00093 -0.00168 0.00344 0.00175 2.04891 A7 2.10815 -0.00039 0.00040 -0.00528 -0.00514 2.10301 A8 2.18032 0.00076 0.00017 0.00569 0.00559 2.18591 A9 1.99470 -0.00037 -0.00067 -0.00022 -0.00115 1.99356 A10 2.56839 -0.00925 -0.00141 -0.00013 -0.00154 2.56685 A11 1.81310 0.00379 -0.00020 -0.00279 -0.00299 1.81011 A12 1.90117 0.00547 0.00165 0.00282 0.00447 1.90564 A13 2.22102 0.00046 -0.00024 0.00432 0.00427 2.22529 A14 1.94549 0.00007 -0.00042 -0.00081 -0.00103 1.94445 A15 2.11585 -0.00044 0.00060 -0.00325 -0.00245 2.11340 A16 2.25958 0.00006 0.00024 0.00065 0.00085 2.26043 A17 1.89325 0.00028 -0.00043 0.00071 0.00024 1.89348 A18 2.12978 -0.00027 0.00033 -0.00089 -0.00061 2.12917 A19 2.02660 -0.00007 0.00016 -0.00105 -0.00089 2.02571 A20 2.03209 0.00006 -0.00085 0.00439 0.00354 2.03563 A21 1.92054 -0.00032 -0.00053 0.00142 0.00089 1.92143 A22 1.90671 0.00013 -0.00019 0.00116 0.00097 1.90768 A23 1.78819 0.00005 -0.00049 0.00257 0.00208 1.79027 A24 1.93264 0.00004 0.00037 -0.00154 -0.00117 1.93147 A25 1.95469 0.00009 0.00038 -0.00161 -0.00123 1.95345 A26 1.95562 0.00000 0.00035 -0.00154 -0.00119 1.95443 A27 1.79239 -0.00023 -0.00025 0.00021 -0.00004 1.79235 A28 1.91915 -0.00001 0.00015 -0.00050 -0.00035 1.91880 A29 1.90358 0.00030 0.00030 -0.00012 0.00018 1.90376 A30 1.95637 0.00001 -0.00005 0.00008 0.00003 1.95640 A31 1.95661 -0.00005 -0.00016 0.00060 0.00043 1.95705 A32 1.93052 -0.00001 0.00002 -0.00027 -0.00025 1.93027 D1 0.02100 -0.00051 -0.01562 -0.00703 -0.02263 -0.00163 D2 -3.12871 -0.00034 -0.01977 -0.01496 -0.03473 3.11974 D3 -3.09504 -0.00123 -0.01565 -0.01829 -0.03395 -3.12899 D4 0.03843 -0.00106 -0.01980 -0.02623 -0.04604 -0.00761 D5 0.10563 -0.00034 -0.00533 0.02018 0.01486 0.12049 D6 -3.07907 0.00017 -0.00372 0.01608 0.01237 -3.06670 D7 -3.06071 0.00040 -0.00527 0.03115 0.02586 -3.03484 D8 0.03778 0.00092 -0.00366 0.02705 0.02338 0.06116 D9 0.41011 0.00029 0.05444 -0.23105 -0.17661 0.23351 D10 -2.69472 -0.00184 0.04793 -0.24587 -0.19794 -2.89266 D11 -2.73924 0.00047 0.05051 -0.23863 -0.18812 -2.92736 D12 0.43911 -0.00166 0.04400 -0.25344 -0.20945 0.22966 D13 3.10361 0.00033 -0.00242 0.05331 0.05093 -3.12865 D14 0.00626 -0.00016 -0.00405 0.05759 0.05358 0.05984 D15 -0.04426 0.00064 0.00809 0.09204 0.10009 0.05583 D16 3.14157 0.00015 0.00646 0.09632 0.10275 -3.03887 D17 3.03977 0.00103 0.00733 -0.00787 -0.00054 3.03922 D18 -0.05806 -0.00127 -0.01972 -0.01454 -0.03433 -0.09239 D19 -0.10775 0.00133 0.01722 0.02861 0.04589 -0.06185 D20 3.07761 -0.00098 -0.00983 0.02194 0.01211 3.08972 D21 3.12363 0.00126 0.01358 0.00368 0.01719 3.14082 D22 0.02278 -0.00092 -0.01163 -0.00275 -0.01430 0.00848 D23 3.13065 0.00116 0.00351 0.00546 0.00897 3.13962 D24 0.02253 -0.00079 -0.00241 -0.00807 -0.01047 0.01206 D25 -3.02394 0.00004 0.00113 -0.00379 -0.00266 -3.02660 D26 -0.93879 -0.00009 0.00100 -0.00381 -0.00281 -0.94160 D27 1.18093 0.00008 0.00131 -0.00453 -0.00322 1.17771 D28 -0.96700 0.00003 0.00032 -0.00085 -0.00053 -0.96754 D29 1.15824 -0.00003 0.00031 -0.00111 -0.00080 1.15744 D30 -3.04856 0.00005 0.00038 -0.00103 -0.00064 -3.04920 Item Value Threshold Converged? Maximum Force 0.009691 0.000450 NO RMS Force 0.001804 0.000300 NO Maximum Displacement 0.387924 0.001800 NO RMS Displacement 0.091212 0.001200 NO Predicted change in Energy=-6.713781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036501 1.280633 -0.152933 2 6 0 0.892942 0.230293 -0.215748 3 6 0 -2.708327 1.312093 0.165092 4 6 0 -1.410498 1.701349 -0.035886 5 1 0 0.547694 -0.805212 -0.177148 6 1 0 -3.514126 2.046618 0.155289 7 6 0 -3.148632 -0.065953 0.457548 8 6 0 2.339467 0.456695 -0.365805 9 8 0 -4.265366 -0.438745 0.737474 10 8 0 2.977125 1.477697 -0.234908 11 8 0 -2.094567 -0.957294 0.390454 12 8 0 2.933678 -0.734770 -0.723005 13 6 0 4.375213 -0.711095 -0.921672 14 1 0 4.640474 0.051355 -1.661578 15 1 0 4.868934 -0.509954 0.034291 16 1 0 4.582519 -1.723461 -1.285203 17 6 0 -2.416151 -2.348456 0.663203 18 1 0 -1.431493 -2.825458 0.672659 19 1 0 -2.923577 -2.431845 1.630190 20 1 0 -3.052634 -2.732558 -0.139955 21 1 0 0.596856 2.250286 -0.222402 22 1 0 -1.371072 2.818038 -0.129972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356706 0.000000 3 C 2.763369 3.779480 0.000000 4 C 1.511458 2.739013 1.369771 0.000000 5 H 2.147709 1.092226 3.898946 3.183915 0.000000 6 H 3.645365 4.781104 1.090383 2.140329 4.974116 7 C 3.511560 4.107969 1.475943 2.527438 3.822587 8 C 2.455166 1.471805 5.147211 3.964876 2.199648 9 O 4.717535 5.288136 2.411933 3.650802 4.912878 10 O 2.948359 2.429032 5.701911 4.397825 3.334238 11 O 3.137680 3.271552 2.361696 2.778146 2.706814 12 O 3.574978 2.313711 6.067172 5.027789 2.448640 13 C 4.835532 3.675698 7.446535 6.330794 3.900395 14 H 4.998370 4.020751 7.676657 6.479168 4.437126 15 H 5.156904 4.052036 7.794347 6.657781 4.336473 16 H 5.565330 4.309741 8.029594 7.014725 4.283781 17 C 4.455543 4.286327 3.705819 4.230955 3.445601 18 H 4.438084 3.940797 4.359731 4.581971 2.953091 19 H 5.071892 5.006025 4.026154 4.706220 4.238175 20 H 5.064448 4.934755 4.070725 4.729373 4.083921 21 H 1.122074 2.041589 3.457541 2.089399 3.056229 22 H 2.084563 3.439410 2.035481 1.121339 4.100223 6 7 8 9 10 6 H 0.000000 7 C 2.165156 0.000000 8 C 6.088016 5.574074 0.000000 9 O 2.660889 1.210135 6.755949 0.000000 10 O 6.527807 6.355096 1.210861 7.554597 0.000000 11 O 3.330757 1.382044 4.715077 2.258691 5.660593 12 O 7.076842 6.231815 1.378502 7.351656 2.266083 13 C 8.426536 7.676373 2.411843 8.802644 2.686467 14 H 8.589504 8.073080 2.671696 9.236321 2.614683 15 H 8.765067 8.040998 2.737278 9.161603 2.757202 16 H 9.046777 8.096618 3.260316 9.166612 3.732000 17 C 4.558530 2.405960 5.616372 2.659344 6.673340 18 H 5.323735 3.257255 5.105984 3.705596 6.227096 19 H 4.751917 2.650130 6.326713 2.563160 7.319931 20 H 4.810475 2.734413 6.268740 2.739011 7.354812 21 H 4.133316 4.456004 2.504841 5.638568 2.502545 22 H 2.295461 3.438357 4.404504 4.442525 4.551301 11 12 13 14 15 11 O 0.000000 12 O 5.154857 0.000000 13 C 6.606084 1.455354 0.000000 14 H 7.112593 2.100492 1.095059 0.000000 15 H 6.986938 2.090276 1.094570 1.800898 0.000000 16 H 6.926638 2.003062 1.095452 1.815211 1.815406 17 C 1.453664 5.757275 7.163477 7.807666 7.539766 18 H 2.002334 5.037218 6.382026 7.112910 6.742733 19 H 2.097261 6.536438 7.921195 8.614922 8.183140 20 H 2.085854 6.337747 7.737591 8.321624 8.229312 21 H 4.231775 3.823859 4.851262 4.822590 5.092688 22 H 3.879101 5.612932 6.789799 6.792572 7.073909 16 17 18 19 20 16 H 0.000000 17 C 7.291658 0.000000 18 H 6.419965 1.094154 0.000000 19 H 8.083490 1.095217 1.816071 0.000000 20 H 7.786234 1.094398 1.815784 1.800138 0.000000 21 H 5.727629 5.568746 5.538819 6.143932 6.176918 22 H 7.576610 5.330476 5.700606 5.750628 5.799730 21 22 21 H 0.000000 22 H 2.050275 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281168 1.245623 0.021582 2 6 0 -1.064928 0.138394 0.001199 3 6 0 2.469341 1.466937 0.169661 4 6 0 1.133623 1.767232 0.125493 5 1 0 -0.651100 -0.869101 0.082790 6 1 0 3.211502 2.259231 0.271665 7 6 0 3.042802 0.113362 0.037808 8 6 0 -2.527343 0.262965 -0.108494 9 8 0 4.213062 -0.187783 -0.027214 10 8 0 -3.198395 1.226178 -0.405301 11 8 0 2.053652 -0.850047 -0.021110 12 8 0 -3.094873 -0.951364 0.213347 13 6 0 -4.547482 -1.026062 0.164333 14 1 0 -4.985702 -0.251491 0.802422 15 1 0 -4.881114 -0.907684 -0.871408 16 1 0 -4.747570 -2.032800 0.547035 17 6 0 2.507890 -2.224623 -0.152816 18 1 0 1.573005 -2.773741 -0.299896 19 1 0 3.178776 -2.315418 -1.013727 20 1 0 3.020165 -2.521796 0.767494 21 1 0 -0.907420 2.172916 -0.062007 22 1 0 1.005487 2.881051 0.145255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9623459 0.3617151 0.3084768 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 395.9615923126 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002939 0.000067 0.000003 Ang= -0.34 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) = -0.191023457758 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002356375 0.007020818 0.001795217 2 6 -0.044816751 0.006364178 0.003336362 3 6 0.052821388 -0.013625494 -0.002818768 4 6 -0.007729210 0.001302818 0.001740639 5 1 0.000593997 -0.001765551 0.000204370 6 1 -0.000865885 0.000124232 0.000220856 7 6 0.000461125 -0.000692847 -0.001727534 8 6 0.003291095 -0.000107871 -0.001390666 9 8 -0.000223028 0.000396281 -0.000062634 10 8 0.000084733 -0.000215805 0.000066517 11 8 -0.000326417 0.000482101 -0.000148178 12 8 0.001490957 -0.000031415 0.000401926 13 6 -0.000832614 0.000259561 0.000321937 14 1 -0.000472751 -0.000010617 0.000150696 15 1 -0.000283277 0.000008754 -0.000032205 16 1 -0.000383113 0.000131774 0.000113602 17 6 -0.000231554 0.000277237 -0.000044322 18 1 0.000148573 0.000032151 -0.000015482 19 1 0.000039487 -0.000090308 0.000055467 20 1 -0.000002259 -0.000170551 -0.000039733 21 1 -0.000791697 0.001379937 0.000711313 22 1 0.000383576 -0.001069383 -0.002839381 ------------------------------------------------------------------- Cartesian Forces: Max 0.052821388 RMS 0.008879805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040418123 RMS 0.005056390 Search for a local minimum. Step number 21 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -5.55D-04 DEPred=-6.71D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.9407D+00 1.2971D+00 Trust test= 8.27D-01 RLast= 4.32D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00390 0.00568 0.00678 0.00978 Eigenvalues --- 0.00993 0.01382 0.01457 0.01755 0.01935 Eigenvalues --- 0.02027 0.02692 0.02859 0.03865 0.04354 Eigenvalues --- 0.10236 0.10269 0.10899 0.10904 0.11473 Eigenvalues --- 0.14025 0.15754 0.15998 0.15999 0.16003 Eigenvalues --- 0.16004 0.16012 0.16102 0.16144 0.19365 Eigenvalues --- 0.20683 0.21011 0.23047 0.24406 0.24961 Eigenvalues --- 0.24995 0.25079 0.25356 0.25520 0.30859 Eigenvalues --- 0.32099 0.32262 0.34165 0.34168 0.34281 Eigenvalues --- 0.34300 0.34336 0.34338 0.34652 0.37349 Eigenvalues --- 0.37703 0.38469 0.39247 0.49116 0.49682 Eigenvalues --- 0.53923 0.60758 0.98931 1.020371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46881585D-03 EMin= 1.19374437D-03 Quartic linear search produced a step of -0.03116. Iteration 1 RMS(Cart)= 0.15097603 RMS(Int)= 0.00891175 Iteration 2 RMS(Cart)= 0.02025983 RMS(Int)= 0.00038416 Iteration 3 RMS(Cart)= 0.00019640 RMS(Int)= 0.00037848 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037848 Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56380 0.00363 0.00006 0.01996 0.02007 2.58388 R2 2.85624 -0.00624 -0.00028 0.00882 0.00860 2.86484 R3 2.12041 0.00075 -0.00015 0.00471 0.00457 2.12498 R4 7.14218 -0.04042 0.00000 0.00000 0.00000 7.14218 R5 2.06401 0.00149 0.00001 0.00171 0.00172 2.06572 R6 2.78131 0.00289 0.00002 0.00987 0.00989 2.79120 R7 2.58849 -0.01220 0.00027 -0.01377 -0.01345 2.57504 R8 2.06053 0.00072 -0.00005 0.00675 0.00670 2.06723 R9 2.78913 -0.00057 -0.00017 -0.00003 -0.00021 2.78892 R10 2.11902 -0.00081 -0.00001 -0.00332 -0.00333 2.11569 R11 2.28682 0.00007 0.00008 -0.00422 -0.00414 2.28269 R12 2.61168 -0.00062 0.00000 -0.00120 -0.00120 2.61048 R13 2.28820 -0.00013 -0.00006 0.00049 0.00043 2.28863 R14 2.60499 -0.00076 -0.00004 -0.00032 -0.00036 2.60463 R15 2.74703 -0.00004 0.00002 -0.00070 -0.00069 2.74634 R16 2.75022 -0.00202 -0.00011 -0.00236 -0.00247 2.74775 R17 2.06936 -0.00022 -0.00001 -0.00060 -0.00061 2.06875 R18 2.06844 -0.00015 -0.00001 -0.00038 -0.00039 2.06805 R19 2.07010 -0.00023 -0.00001 -0.00052 -0.00053 2.06958 R20 2.06765 0.00012 0.00000 0.00027 0.00027 2.06792 R21 2.06966 0.00004 0.00000 0.00012 0.00012 2.06978 R22 2.06811 0.00009 0.00000 0.00020 0.00020 2.06832 A1 2.53821 -0.00933 -0.00003 -0.00173 -0.00170 2.53651 A2 1.92933 0.00618 -0.00017 0.01269 0.01249 1.94182 A3 1.81558 0.00316 0.00019 -0.01093 -0.01077 1.80481 A4 2.13271 0.00114 -0.00017 0.01756 0.01702 2.14972 A5 2.10140 0.00002 0.00023 -0.01108 -0.01120 2.09020 A6 2.04891 -0.00115 -0.00005 -0.00732 -0.00771 2.04120 A7 2.10301 0.00054 0.00016 -0.00062 -0.00045 2.10256 A8 2.18591 -0.00002 -0.00017 0.00972 0.00955 2.19547 A9 1.99356 -0.00049 0.00004 -0.00896 -0.00892 1.98463 A10 2.56685 -0.00956 0.00005 -0.00791 -0.00801 2.55884 A11 1.81011 0.00398 0.00009 -0.00247 -0.00261 1.80750 A12 1.90564 0.00560 -0.00014 0.01157 0.01120 1.91684 A13 2.22529 -0.00039 -0.00013 0.00347 0.00175 2.22704 A14 1.94445 -0.00025 0.00003 -0.00588 -0.00744 1.93701 A15 2.11340 0.00064 0.00008 0.00332 0.00180 2.11521 A16 2.26043 0.00005 -0.00003 0.00243 0.00131 2.26174 A17 1.89348 0.00028 -0.00001 0.00038 -0.00072 1.89276 A18 2.12917 -0.00032 0.00002 -0.00164 -0.00271 2.12646 A19 2.02571 0.00035 0.00003 0.00088 0.00091 2.02661 A20 2.03563 -0.00134 -0.00011 -0.00189 -0.00200 2.03363 A21 1.92143 -0.00057 -0.00003 -0.00370 -0.00373 1.91770 A22 1.90768 -0.00019 -0.00003 -0.00032 -0.00035 1.90733 A23 1.79027 -0.00039 -0.00006 -0.00053 -0.00060 1.78967 A24 1.93147 0.00033 0.00004 0.00129 0.00132 1.93279 A25 1.95345 0.00041 0.00004 0.00169 0.00173 1.95518 A26 1.95443 0.00032 0.00004 0.00124 0.00127 1.95571 A27 1.79235 -0.00025 0.00000 -0.00236 -0.00236 1.78999 A28 1.91880 0.00014 0.00001 0.00077 0.00078 1.91958 A29 1.90376 0.00024 -0.00001 0.00233 0.00232 1.90608 A30 1.95640 -0.00005 0.00000 -0.00072 -0.00073 1.95568 A31 1.95705 -0.00006 -0.00001 -0.00006 -0.00007 1.95697 A32 1.93027 -0.00002 0.00001 0.00004 0.00005 1.93032 D1 -0.00163 -0.00031 0.00071 0.06923 0.07012 0.06849 D2 3.11974 0.00017 0.00108 0.01841 0.01933 3.13907 D3 -3.12899 -0.00046 0.00106 0.06654 0.06776 -3.06123 D4 -0.00761 0.00002 0.00143 0.01571 0.01697 0.00936 D5 0.12049 -0.00035 -0.00046 -0.00339 -0.00380 0.11669 D6 -3.06670 0.00089 -0.00039 0.04376 0.04333 -3.02337 D7 -3.03484 -0.00019 -0.00081 -0.00069 -0.00144 -3.03629 D8 0.06116 0.00105 -0.00073 0.04647 0.04568 0.10684 D9 0.23351 -0.00027 0.00550 -0.06524 -0.05992 0.17359 D10 -2.89266 -0.00107 0.00617 -0.15319 -0.14723 -3.03989 D11 -2.92736 0.00022 0.00586 -0.11339 -0.10732 -3.03468 D12 0.22966 -0.00058 0.00653 -0.20134 -0.19464 0.03503 D13 -3.12865 -0.00008 -0.00159 -0.08843 -0.08996 3.06458 D14 0.05984 -0.00131 -0.00167 -0.13672 -0.13844 -0.07860 D15 0.05583 -0.00117 -0.00312 -0.09251 -0.09558 -0.03975 D16 -3.03887 -0.00240 -0.00320 -0.14080 -0.14406 3.10026 D17 3.03922 0.00052 0.00002 0.05150 0.05148 3.09070 D18 -0.09239 0.00035 0.00107 -0.05493 -0.05382 -0.14621 D19 -0.06185 -0.00053 -0.00143 0.04751 0.04604 -0.01581 D20 3.08972 -0.00070 -0.00038 -0.05892 -0.05926 3.03046 D21 3.14082 0.00006 -0.00054 0.05191 0.05132 -3.09104 D22 0.00848 -0.00009 0.00045 -0.04669 -0.04619 -0.03771 D23 3.13962 0.00044 -0.00028 0.04373 0.04335 -3.10022 D24 0.01206 -0.00029 0.00033 -0.03632 -0.03589 -0.02383 D25 -3.02660 0.00001 0.00008 -0.00014 -0.00006 -3.02667 D26 -0.94160 -0.00011 0.00009 -0.00191 -0.00182 -0.94342 D27 1.17771 0.00010 0.00010 0.00011 0.00021 1.17792 D28 -0.96754 0.00004 0.00002 0.00131 0.00133 -0.96621 D29 1.15744 -0.00004 0.00002 0.00034 0.00037 1.15781 D30 -3.04920 0.00004 0.00002 0.00134 0.00136 -3.04784 Item Value Threshold Converged? Maximum Force 0.010191 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.568378 0.001800 NO RMS Displacement 0.154922 0.001200 NO Predicted change in Energy=-8.542391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023049 1.289041 -0.197662 2 6 0 0.887477 0.230695 -0.245163 3 6 0 -2.689119 1.323933 0.300052 4 6 0 -1.420775 1.712292 -0.011893 5 1 0 0.562249 -0.810700 -0.176862 6 1 0 -3.491699 2.062970 0.379879 7 6 0 -3.120174 -0.055128 0.600830 8 6 0 2.325251 0.468633 -0.485636 9 8 0 -4.221582 -0.428339 0.927548 10 8 0 2.943138 1.510126 -0.501252 11 8 0 -2.105224 -0.957146 0.346811 12 8 0 2.952975 -0.751234 -0.618393 13 6 0 4.394155 -0.722388 -0.809231 14 1 0 4.642858 -0.096596 -1.672349 15 1 0 4.871203 -0.338788 0.097910 16 1 0 4.631982 -1.776973 -0.984431 17 6 0 -2.431636 -2.359577 0.543598 18 1 0 -1.463741 -2.850905 0.404804 19 1 0 -2.829926 -2.513240 1.552255 20 1 0 -3.162593 -2.668419 -0.210232 21 1 0 0.560051 2.262074 -0.368874 22 1 0 -1.402960 2.809928 -0.231725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367329 0.000000 3 C 2.757679 3.779480 0.000000 4 C 1.516008 2.752739 1.362655 0.000000 5 H 2.167967 1.093134 3.918609 3.213267 0.000000 6 H 3.644993 4.788015 1.093930 2.136629 5.000243 7 C 3.510588 4.105930 1.475834 2.527282 3.838740 8 C 2.460922 1.477037 5.147112 3.975404 2.200048 9 O 4.715122 5.283186 2.410944 3.648200 4.924526 10 O 2.944142 2.434804 5.692019 4.395917 3.340674 11 O 3.141870 3.273783 2.355089 2.779035 2.722331 12 O 3.595025 2.317276 6.081372 5.056332 2.431884 13 C 4.850405 3.677408 7.455918 6.354276 3.884739 14 H 5.043544 4.030741 7.724388 6.541930 4.404294 15 H 5.122674 4.038823 7.743641 6.618760 4.343419 16 H 5.591218 4.312606 8.053822 7.053841 4.260115 17 C 4.459524 4.283475 3.700521 4.232082 3.446944 18 H 4.439894 3.930260 4.352218 4.582384 2.933497 19 H 5.065473 4.957719 4.038779 4.720952 4.170772 20 H 5.080351 4.980878 4.052585 4.718463 4.162533 21 H 1.124490 2.061313 3.447416 2.086473 3.078768 22 H 2.085128 3.449453 2.035970 1.119576 4.119952 6 7 8 9 10 6 H 0.000000 7 C 2.161757 0.000000 8 C 6.093270 5.577400 0.000000 9 O 2.653167 1.207945 6.757416 0.000000 10 O 6.518371 6.358330 1.211089 7.558593 0.000000 11 O 3.323328 1.381407 4.728099 2.257402 5.682658 12 O 7.102824 6.233314 1.378309 7.346323 2.264413 13 C 8.447419 7.674545 2.409068 8.793963 2.680377 14 H 8.662932 8.089112 2.664409 9.243799 2.615735 15 H 8.705520 8.012209 2.733921 9.130994 2.737684 16 H 9.088493 8.097760 3.257691 9.157514 3.727020 17 C 4.550765 2.405793 5.629038 2.661015 6.704812 18 H 5.315957 3.255543 5.115533 3.707799 6.265790 19 H 4.770127 2.651748 6.294475 2.583366 7.330255 20 H 4.779392 2.736588 6.327194 2.726529 7.404383 21 H 4.125161 4.455761 2.519126 5.637645 2.502410 22 H 2.301051 3.442458 4.409727 4.446900 4.544304 11 12 13 14 15 11 O 0.000000 12 O 5.153580 0.000000 13 C 6.605563 1.454046 0.000000 14 H 7.096067 2.096444 1.094734 0.000000 15 H 7.008199 2.088732 1.094362 1.801282 0.000000 16 H 6.916232 2.001297 1.095174 1.815769 1.815782 17 C 1.453301 5.738556 7.148563 7.751127 7.590368 18 H 2.000297 4.996292 6.349757 7.013654 6.821762 19 H 2.097551 6.423264 7.808400 8.490038 8.133311 20 H 2.087291 6.422022 7.826256 8.347283 8.370425 21 H 4.240197 3.855952 4.878655 4.892002 5.056521 22 H 3.875400 5.639641 6.813025 6.861137 7.027674 16 17 18 19 20 16 H 0.000000 17 C 7.250448 0.000000 18 H 6.343591 1.094297 0.000000 19 H 7.915614 1.095279 1.815798 0.000000 20 H 7.883493 1.094506 1.815948 1.800308 0.000000 21 H 5.768313 5.580542 5.553095 6.163303 6.180049 22 H 7.617530 5.327577 5.696832 5.792662 5.754048 21 22 21 H 0.000000 22 H 2.042637 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275751 1.254087 0.060175 2 6 0 -1.063713 0.137329 0.020709 3 6 0 2.473639 1.467729 0.061310 4 6 0 1.147027 1.775000 0.111452 5 1 0 -0.664824 -0.878568 0.082211 6 1 0 3.227601 2.260133 0.079169 7 6 0 3.041269 0.111156 -0.063544 8 6 0 -2.533460 0.278142 -0.019953 9 8 0 4.205964 -0.194486 -0.159462 10 8 0 -3.209526 1.269114 -0.186221 11 8 0 2.057284 -0.850263 0.061882 12 8 0 -3.094715 -0.976906 0.077938 13 6 0 -4.545070 -1.047207 0.001923 14 1 0 -4.989583 -0.396587 0.761886 15 1 0 -4.869240 -0.750202 -1.000240 16 1 0 -4.742598 -2.105843 0.201119 17 6 0 2.504523 -2.232450 0.021644 18 1 0 1.561511 -2.787583 0.015124 19 1 0 3.092194 -2.409466 -0.885518 20 1 0 3.101271 -2.444010 0.914435 21 1 0 -0.896965 2.191392 0.065808 22 1 0 1.017794 2.878351 0.250612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539983 0.3624318 0.3074981 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 395.8503234298 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001742 -0.000260 0.000266 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190812384821 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002850202 -0.001481986 0.001252137 2 6 -0.047874532 0.017582818 -0.001551079 3 6 0.045167588 -0.012379036 -0.000905792 4 6 0.000396830 -0.000276027 -0.003299624 5 1 0.000072798 0.000422526 0.002704906 6 1 -0.000406682 -0.000714978 -0.001768233 7 6 0.001309109 -0.000367085 -0.009235660 8 6 0.000917815 -0.000801882 0.008208011 9 8 -0.002358046 -0.000326739 0.004294084 10 8 -0.000992526 -0.000038645 -0.002962774 11 8 0.000601836 -0.000160360 0.002180984 12 8 -0.000044705 -0.000052483 -0.001623405 13 6 -0.000523526 0.000190054 -0.000332595 14 1 0.000101566 0.000012348 0.000002814 15 1 -0.000126526 0.000054813 0.000073673 16 1 -0.000131845 0.000027383 0.000065429 17 6 0.000161660 0.000029334 0.000421053 18 1 0.000087188 -0.000201932 -0.000057540 19 1 0.000051829 -0.000081861 -0.000099525 20 1 -0.000000366 0.000095366 -0.000057297 21 1 0.000172554 -0.001474716 0.001894336 22 1 0.000567778 -0.000056911 0.000796097 ------------------------------------------------------------------- Cartesian Forces: Max 0.047874532 RMS 0.008736196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041207655 RMS 0.005039765 Search for a local minimum. Step number 22 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 21 DE= 2.11D-04 DEPred=-8.54D-04 R=-2.47D-01 Trust test=-2.47D-01 RLast= 4.09D-01 DXMaxT set to 6.49D-01 ITU= -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56267. Iteration 1 RMS(Cart)= 0.08659371 RMS(Int)= 0.00293623 Iteration 2 RMS(Cart)= 0.00646106 RMS(Int)= 0.00009361 Iteration 3 RMS(Cart)= 0.00001917 RMS(Int)= 0.00009341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009341 Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58388 -0.01027 -0.01129 0.00000 -0.01131 2.57257 R2 2.86484 -0.00719 -0.00484 0.00000 -0.00485 2.85999 R3 2.12498 -0.00148 -0.00257 0.00000 -0.00257 2.12241 R4 7.14218 -0.04121 0.00000 0.00000 0.00000 7.14218 R5 2.06572 -0.00026 -0.00097 0.00000 -0.00097 2.06476 R6 2.79120 -0.00144 -0.00556 0.00000 -0.00556 2.78563 R7 2.57504 -0.00444 0.00757 0.00000 0.00755 2.58260 R8 2.06723 -0.00031 -0.00377 0.00000 -0.00377 2.06346 R9 2.78892 0.00047 0.00012 0.00000 0.00012 2.78904 R10 2.11569 -0.00020 0.00188 0.00000 0.00188 2.11757 R11 2.28269 0.00341 0.00233 0.00000 0.00233 2.28501 R12 2.61048 0.00043 0.00068 0.00000 0.00068 2.61116 R13 2.28863 -0.00050 -0.00024 0.00000 -0.00024 2.28838 R14 2.60463 -0.00036 0.00020 0.00000 0.00020 2.60483 R15 2.74634 0.00011 0.00039 0.00000 0.00039 2.74673 R16 2.74775 -0.00064 0.00139 0.00000 0.00139 2.74914 R17 2.06875 0.00003 0.00035 0.00000 0.00035 2.06909 R18 2.06805 0.00003 0.00022 0.00000 0.00022 2.06827 R19 2.06958 -0.00007 0.00030 0.00000 0.00030 2.06987 R20 2.06792 0.00018 -0.00015 0.00000 -0.00015 2.06777 R21 2.06978 -0.00010 -0.00007 0.00000 -0.00007 2.06971 R22 2.06832 0.00001 -0.00011 0.00000 -0.00011 2.06820 A1 2.53651 -0.00760 0.00096 0.00000 0.00094 2.53745 A2 1.94182 0.00306 -0.00703 0.00000 -0.00702 1.93480 A3 1.80481 0.00455 0.00606 0.00000 0.00607 1.81088 A4 2.14972 -0.00056 -0.00958 0.00000 -0.00949 2.14024 A5 2.09020 0.00055 0.00630 0.00000 0.00639 2.09659 A6 2.04120 0.00013 0.00434 0.00000 0.00442 2.04563 A7 2.10256 0.00086 0.00025 0.00000 0.00025 2.10281 A8 2.19547 -0.00093 -0.00538 0.00000 -0.00537 2.19009 A9 1.98463 0.00009 0.00502 0.00000 0.00502 1.98965 A10 2.55884 -0.00757 0.00451 0.00000 0.00454 2.56339 A11 1.80750 0.00334 0.00147 0.00000 0.00153 1.80903 A12 1.91684 0.00423 -0.00630 0.00000 -0.00624 1.91060 A13 2.22704 -0.00058 -0.00098 0.00000 -0.00059 2.22645 A14 1.93701 0.00069 0.00419 0.00000 0.00458 1.94159 A15 2.11521 0.00026 -0.00102 0.00000 -0.00062 2.11458 A16 2.26174 -0.00029 -0.00073 0.00000 -0.00047 2.26127 A17 1.89276 0.00015 0.00041 0.00000 0.00067 1.89344 A18 2.12646 0.00036 0.00152 0.00000 0.00179 2.12825 A19 2.02661 0.00050 -0.00051 0.00000 -0.00051 2.02610 A20 2.03363 -0.00056 0.00113 0.00000 0.00113 2.03476 A21 1.91770 0.00024 0.00210 0.00000 0.00210 1.91980 A22 1.90733 -0.00026 0.00020 0.00000 0.00020 1.90753 A23 1.78967 -0.00019 0.00034 0.00000 0.00034 1.79001 A24 1.93279 0.00002 -0.00074 0.00000 -0.00074 1.93205 A25 1.95518 0.00007 -0.00097 0.00000 -0.00097 1.95421 A26 1.95571 0.00010 -0.00072 0.00000 -0.00072 1.95499 A27 1.78999 0.00021 0.00133 0.00000 0.00133 1.79132 A28 1.91958 0.00017 -0.00044 0.00000 -0.00044 1.91914 A29 1.90608 -0.00025 -0.00131 0.00000 -0.00131 1.90477 A30 1.95568 -0.00006 0.00041 0.00000 0.00041 1.95609 A31 1.95697 -0.00007 0.00004 0.00000 0.00004 1.95701 A32 1.93032 0.00001 -0.00003 0.00000 -0.00003 1.93029 D1 0.06849 -0.00137 -0.03945 0.00000 -0.03950 0.02899 D2 3.13907 0.00060 -0.01087 0.00000 -0.01083 3.12824 D3 -3.06123 -0.00197 -0.03813 0.00000 -0.03817 -3.09940 D4 0.00936 0.00000 -0.00955 0.00000 -0.00951 -0.00015 D5 0.11669 0.00045 0.00214 0.00000 0.00212 0.11881 D6 -3.02337 -0.00004 -0.02438 0.00000 -0.02437 -3.04774 D7 -3.03629 0.00102 0.00081 0.00000 0.00080 -3.03549 D8 0.10684 0.00054 -0.02570 0.00000 -0.02569 0.08115 D9 0.17359 -0.00295 0.03371 0.00000 0.03375 0.20734 D10 -3.03989 0.00074 0.08284 0.00000 0.08290 -2.95699 D11 -3.03468 -0.00113 0.06039 0.00000 0.06033 -2.97435 D12 0.03503 0.00256 0.10952 0.00000 0.10948 0.14450 D13 3.06458 0.00098 0.05062 0.00000 0.05060 3.11518 D14 -0.07860 0.00149 0.07790 0.00000 0.07791 -0.00069 D15 -0.03975 0.00019 0.05378 0.00000 0.05377 0.01402 D16 3.10026 0.00070 0.08106 0.00000 0.08107 -3.10185 D17 3.09070 -0.00194 -0.02896 0.00000 -0.02896 3.06174 D18 -0.14621 0.00252 0.03028 0.00000 0.03028 -0.11593 D19 -0.01581 -0.00270 -0.02591 0.00000 -0.02591 -0.04172 D20 3.03046 0.00176 0.03334 0.00000 0.03334 3.06380 D21 -3.09104 -0.00222 -0.02888 0.00000 -0.02887 -3.11991 D22 -0.03771 0.00185 0.02599 0.00000 0.02598 -0.01173 D23 -3.10022 -0.00184 -0.02439 0.00000 -0.02437 -3.12459 D24 -0.02383 0.00147 0.02019 0.00000 0.02017 -0.00366 D25 -3.02667 -0.00012 0.00003 0.00000 0.00004 -3.02663 D26 -0.94342 0.00000 0.00103 0.00000 0.00103 -0.94240 D27 1.17792 -0.00004 -0.00012 0.00000 -0.00012 1.17780 D28 -0.96621 -0.00001 -0.00075 0.00000 -0.00075 -0.96696 D29 1.15781 0.00000 -0.00021 0.00000 -0.00021 1.15760 D30 -3.04784 -0.00011 -0.00077 0.00000 -0.00077 -3.04861 Item Value Threshold Converged? Maximum Force 0.003635 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.320479 0.001800 NO RMS Displacement 0.087294 0.001200 NO Predicted change in Energy=-3.224498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029370 1.287371 -0.172055 2 6 0 0.889298 0.233506 -0.228222 3 6 0 -2.702721 1.318392 0.224433 4 6 0 -1.416882 1.708387 -0.025088 5 1 0 0.552847 -0.804750 -0.176753 6 1 0 -3.508923 2.054254 0.253836 7 6 0 -3.137644 -0.060648 0.519997 8 6 0 2.332657 0.465629 -0.417384 9 8 0 -4.247456 -0.435294 0.820109 10 8 0 2.963228 1.497279 -0.350275 11 8 0 -2.096596 -0.956850 0.370613 12 8 0 2.939606 -0.744439 -0.676965 13 6 0 4.381067 -0.721163 -0.872003 14 1 0 4.639748 -0.016191 -1.668835 15 1 0 4.868497 -0.439825 0.066690 16 1 0 4.600019 -1.756670 -1.154021 17 6 0 -2.416983 -2.354316 0.609609 18 1 0 -1.436778 -2.837467 0.554175 19 1 0 -2.877093 -2.468828 1.596901 20 1 0 -3.094925 -2.706096 -0.174262 21 1 0 0.580248 2.259469 -0.285991 22 1 0 -1.385625 2.818506 -0.174523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361345 0.000000 3 C 2.760885 3.779480 0.000000 4 C 1.513440 2.744996 1.366652 0.000000 5 H 2.156622 1.092623 3.907353 3.196670 0.000000 6 H 3.645409 4.784543 1.091934 2.138704 4.985709 7 C 3.510850 4.106412 1.475895 2.527375 3.828691 8 C 2.457759 1.474093 5.147248 3.969558 2.199884 9 O 4.716270 5.285124 2.411732 3.649915 4.916619 10 O 2.946752 2.431709 5.697830 4.397236 3.337572 11 O 3.138590 3.269727 2.359127 2.778863 2.709667 12 O 3.585060 2.315494 6.074837 5.041854 2.439357 13 C 4.843697 3.676724 7.452650 6.343200 3.891738 14 H 5.019483 4.025368 7.699183 6.508367 4.421639 15 H 5.143671 4.046526 7.774287 6.642983 4.337887 16 H 5.578645 4.311306 8.042770 7.034502 4.270925 17 C 4.456177 4.281387 3.703888 4.231855 3.440844 18 H 4.437486 3.931113 4.356892 4.582656 2.936801 19 H 5.068112 4.981906 4.032011 4.712981 4.204699 20 H 5.070405 4.951587 4.063162 4.725013 4.113559 21 H 1.123131 2.050213 3.453121 2.088131 3.066288 22 H 2.084849 3.443891 2.035743 1.120568 4.109218 6 7 8 9 10 6 H 0.000000 7 C 2.163678 0.000000 8 C 6.090839 5.574931 0.000000 9 O 2.657809 1.209177 6.755808 0.000000 10 O 6.524102 6.356505 1.210961 7.556362 0.000000 11 O 3.327920 1.381765 4.718334 2.258377 5.669590 12 O 7.091022 6.231634 1.378417 7.347834 2.265521 13 C 8.439336 7.674956 2.410629 8.797521 2.684018 14 H 8.624630 8.079653 2.668510 9.238663 2.615322 15 H 8.742803 8.027924 2.735810 9.147035 2.748869 16 H 9.069738 8.096312 3.259168 9.160843 3.730051 17 C 4.555699 2.405887 5.618352 2.660373 6.686018 18 H 5.320989 3.256507 5.105195 3.706895 6.242445 19 H 4.760390 2.650838 6.309507 2.572268 7.323309 20 H 4.797458 2.735364 6.291074 2.733796 7.375675 21 H 4.129751 4.455927 2.511188 5.638433 2.502731 22 H 2.296947 3.441142 4.406885 4.445963 4.548523 11 12 13 14 15 11 O 0.000000 12 O 5.148385 0.000000 13 C 6.599981 1.454782 0.000000 14 H 7.100882 2.098722 1.094917 0.000000 15 H 6.990866 2.089601 1.094479 1.801066 0.000000 16 H 6.914397 2.002290 1.095331 1.815455 1.815571 17 C 1.453505 5.739339 7.146736 7.775319 7.552367 18 H 2.001444 5.004918 6.352955 7.058721 6.763344 19 H 2.097388 6.479041 7.863250 8.554727 8.151844 20 H 2.086483 6.365248 7.766419 8.324333 8.283124 21 H 4.235721 3.839648 4.865573 4.854939 5.079335 22 H 3.880202 5.626247 6.802240 6.824485 7.056128 16 17 18 19 20 16 H 0.000000 17 C 7.259882 0.000000 18 H 6.366237 1.094217 0.000000 19 H 7.998872 1.095244 1.815952 0.000000 20 H 7.814955 1.094445 1.815856 1.800212 0.000000 21 H 5.748166 5.574271 5.545541 6.152665 6.178691 22 H 7.597341 5.332602 5.702952 5.772203 5.782987 21 22 21 H 0.000000 22 H 2.046852 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277417 1.251829 0.038866 2 6 0 -1.063455 0.140725 0.009664 3 6 0 2.473765 1.467269 0.122913 4 6 0 1.141513 1.771957 0.120121 5 1 0 -0.656631 -0.870754 0.081988 6 1 0 3.222899 2.258964 0.188771 7 6 0 3.042823 0.111643 -0.006394 8 6 0 -2.529396 0.273412 -0.070089 9 8 0 4.210248 -0.193421 -0.084916 10 8 0 -3.203476 1.250452 -0.309744 11 8 0 2.052131 -0.851351 0.014714 12 8 0 -3.093121 -0.964280 0.154338 13 6 0 -4.544706 -1.039164 0.093631 14 1 0 -4.986253 -0.316877 0.788024 15 1 0 -4.874440 -0.841907 -0.931186 16 1 0 -4.742772 -2.072887 0.396839 17 6 0 2.499850 -2.231085 -0.077798 18 1 0 1.558849 -2.782802 -0.164023 19 1 0 3.134808 -2.359675 -0.960890 20 1 0 3.048775 -2.491934 0.832394 21 1 0 -0.901617 2.184485 -0.005297 22 1 0 1.012258 2.882673 0.192753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9574562 0.3624213 0.3080509 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 395.9345701759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001007 -0.000141 0.000344 Ang= -0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000795 0.000133 0.000078 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) = -0.191345611864 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014256 0.003243213 0.001516387 2 6 -0.046082057 0.011480815 0.001316936 3 6 0.049470777 -0.013039863 -0.002160593 4 6 -0.004191658 0.000693019 -0.000342938 5 1 0.000346112 -0.000815503 0.001307758 6 1 -0.000614554 -0.000256151 -0.000627197 7 6 0.000996848 -0.000687918 -0.005015123 8 6 0.002162131 -0.000763647 0.002743503 9 8 -0.001160982 0.000141470 0.001797295 10 8 -0.000398130 -0.000058133 -0.001255706 11 8 -0.000031273 0.000282515 0.000911395 12 8 0.000813056 0.000082550 -0.000471026 13 6 -0.000701744 0.000257354 0.000033131 14 1 -0.000222476 0.000002397 0.000085630 15 1 -0.000214409 0.000023671 0.000015956 16 1 -0.000273355 0.000087766 0.000086711 17 6 -0.000077611 0.000181089 0.000176389 18 1 0.000125237 -0.000072631 -0.000031028 19 1 0.000049394 -0.000089749 -0.000012640 20 1 -0.000001887 -0.000055200 -0.000052930 21 1 -0.000395145 0.000097167 0.001200466 22 1 0.000415980 -0.000734232 -0.001222377 ------------------------------------------------------------------- Cartesian Forces: Max 0.049470777 RMS 0.008673975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040797653 RMS 0.004929548 Search for a local minimum. Step number 23 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 22 21 23 ITU= 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00419 0.00677 0.00924 0.00978 Eigenvalues --- 0.00993 0.01336 0.01745 0.01923 0.02025 Eigenvalues --- 0.02229 0.02629 0.02701 0.04121 0.05338 Eigenvalues --- 0.10237 0.10261 0.10893 0.10904 0.10973 Eigenvalues --- 0.13963 0.15727 0.15990 0.16001 0.16004 Eigenvalues --- 0.16008 0.16016 0.16031 0.16139 0.19083 Eigenvalues --- 0.20769 0.20908 0.22998 0.24400 0.24959 Eigenvalues --- 0.24996 0.25081 0.25221 0.25452 0.30687 Eigenvalues --- 0.32094 0.32216 0.34163 0.34168 0.34281 Eigenvalues --- 0.34298 0.34333 0.34338 0.34629 0.37347 Eigenvalues --- 0.37703 0.37946 0.39255 0.49093 0.49563 Eigenvalues --- 0.53814 0.57692 0.99111 1.021461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.32941729D-04 EMin= 1.26237541D-03 Quartic linear search produced a step of 0.00104. Iteration 1 RMS(Cart)= 0.07732601 RMS(Int)= 0.00403070 Iteration 2 RMS(Cart)= 0.00578788 RMS(Int)= 0.00008199 Iteration 3 RMS(Cart)= 0.00002470 RMS(Int)= 0.00008138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008138 Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57257 -0.00253 0.00001 0.01414 0.01414 2.58670 R2 2.85999 -0.00663 0.00000 0.00015 0.00014 2.86013 R3 2.12241 -0.00023 0.00000 0.00331 0.00331 2.12572 R4 7.14218 -0.04080 0.00000 0.00000 0.00000 7.14218 R5 2.06476 0.00073 0.00000 0.00215 0.00215 2.06691 R6 2.78563 0.00092 0.00000 0.00438 0.00438 2.79001 R7 2.58260 -0.00888 -0.00001 -0.00613 -0.00615 2.57645 R8 2.06346 0.00026 0.00000 0.00207 0.00208 2.06553 R9 2.78904 -0.00014 0.00000 -0.00386 -0.00386 2.78517 R10 2.11757 -0.00055 0.00000 -0.00023 -0.00024 2.11733 R11 2.28501 0.00147 0.00000 0.00053 0.00053 2.28554 R12 2.61116 -0.00022 0.00000 0.00068 0.00068 2.61183 R13 2.28838 -0.00033 0.00000 -0.00002 -0.00002 2.28837 R14 2.60483 -0.00062 0.00000 -0.00259 -0.00259 2.60224 R15 2.74673 0.00003 0.00000 -0.00022 -0.00022 2.74651 R16 2.74914 -0.00142 0.00000 -0.00526 -0.00526 2.74388 R17 2.06909 -0.00011 0.00000 -0.00045 -0.00045 2.06864 R18 2.06827 -0.00008 0.00000 -0.00042 -0.00042 2.06785 R19 2.06987 -0.00016 0.00000 -0.00076 -0.00076 2.06911 R20 2.06777 0.00015 0.00000 0.00045 0.00045 2.06822 R21 2.06971 -0.00002 0.00000 0.00000 0.00000 2.06971 R22 2.06820 0.00006 0.00000 0.00013 0.00013 2.06833 A1 2.53745 -0.00856 0.00000 0.00052 0.00050 2.53795 A2 1.93480 0.00479 0.00001 -0.00046 -0.00045 1.93436 A3 1.81088 0.00376 0.00000 -0.00009 -0.00009 1.81079 A4 2.14024 0.00037 0.00001 0.00821 0.00791 2.14815 A5 2.09659 0.00026 0.00000 -0.00622 -0.00653 2.09006 A6 2.04563 -0.00060 0.00000 -0.00034 -0.00066 2.04497 A7 2.10281 0.00069 0.00000 0.00215 0.00195 2.10476 A8 2.19009 -0.00043 0.00000 0.00081 0.00061 2.19070 A9 1.98965 -0.00023 0.00000 -0.00172 -0.00193 1.98772 A10 2.56339 -0.00866 0.00000 -0.00582 -0.00584 2.55754 A11 1.80903 0.00368 0.00000 -0.00111 -0.00111 1.80792 A12 1.91060 0.00499 0.00001 0.00704 0.00704 1.91764 A13 2.22645 -0.00052 0.00000 0.00088 0.00070 2.22714 A14 1.94159 0.00012 0.00000 -0.00270 -0.00289 1.93870 A15 2.11458 0.00046 0.00000 0.00294 0.00275 2.11734 A16 2.26127 -0.00013 0.00000 0.00033 0.00031 2.26158 A17 1.89344 0.00019 0.00000 -0.00004 -0.00007 1.89337 A18 2.12825 -0.00003 0.00000 -0.00002 -0.00005 2.12821 A19 2.02610 0.00040 0.00000 0.00215 0.00215 2.02826 A20 2.03476 -0.00101 0.00000 -0.00655 -0.00656 2.02820 A21 1.91980 -0.00022 0.00000 -0.00296 -0.00297 1.91683 A22 1.90753 -0.00022 0.00000 -0.00135 -0.00136 1.90617 A23 1.79001 -0.00030 0.00000 -0.00315 -0.00315 1.78685 A24 1.93205 0.00020 0.00000 0.00213 0.00213 1.93417 A25 1.95421 0.00026 0.00000 0.00251 0.00250 1.95671 A26 1.95499 0.00022 0.00000 0.00221 0.00220 1.95719 A27 1.79132 -0.00004 0.00000 -0.00074 -0.00074 1.79058 A28 1.91914 0.00015 0.00000 0.00071 0.00071 1.91985 A29 1.90477 0.00003 0.00000 0.00113 0.00113 1.90591 A30 1.95609 -0.00006 0.00000 -0.00062 -0.00062 1.95546 A31 1.95701 -0.00006 0.00000 -0.00037 -0.00037 1.95665 A32 1.93029 -0.00001 0.00000 -0.00006 -0.00006 1.93023 D1 0.02899 -0.00078 0.00003 -0.08763 -0.08766 -0.05867 D2 3.12824 0.00035 0.00001 -0.04001 -0.03994 3.08830 D3 -3.09940 -0.00112 0.00003 -0.08286 -0.08289 3.10090 D4 -0.00015 0.00000 0.00001 -0.03524 -0.03517 -0.03532 D5 0.11881 0.00000 0.00000 0.02350 0.02351 0.14232 D6 -3.04774 0.00048 0.00002 0.03115 0.03117 -3.01657 D7 -3.03549 0.00034 0.00000 0.01891 0.01892 -3.01657 D8 0.08115 0.00083 0.00002 0.02656 0.02657 0.10772 D9 0.20734 -0.00145 -0.00003 -0.15298 -0.15294 0.05440 D10 -2.95699 -0.00029 -0.00007 -0.13896 -0.13896 -3.09596 D11 -2.97435 -0.00036 -0.00005 -0.10767 -0.10778 -3.08213 D12 0.14450 0.00079 -0.00009 -0.09365 -0.09380 0.05070 D13 3.11518 0.00038 -0.00004 0.01539 0.01538 3.13056 D14 -0.00069 -0.00009 -0.00006 0.00758 0.00753 0.00684 D15 0.01402 -0.00057 -0.00004 -0.02446 -0.02451 -0.01049 D16 -3.10185 -0.00105 -0.00007 -0.03227 -0.03236 -3.13421 D17 3.06174 -0.00055 0.00002 -0.00460 -0.00459 3.05714 D18 -0.11593 0.00130 -0.00002 0.03153 0.03148 -0.08445 D19 -0.04172 -0.00147 0.00002 -0.04227 -0.04222 -0.08394 D20 3.06380 0.00038 -0.00003 -0.00613 -0.00615 3.05766 D21 -3.11991 -0.00093 0.00002 -0.01848 -0.01847 -3.13838 D22 -0.01173 0.00075 -0.00002 0.01495 0.01494 0.00321 D23 -3.12459 -0.00056 0.00002 -0.00809 -0.00807 -3.13266 D24 -0.00366 0.00049 -0.00002 0.00465 0.00463 0.00097 D25 -3.02663 -0.00004 0.00000 -0.00215 -0.00215 -3.02878 D26 -0.94240 -0.00006 0.00000 -0.00295 -0.00295 -0.94535 D27 1.17780 0.00004 0.00000 -0.00185 -0.00185 1.17595 D28 -0.96696 0.00002 0.00000 -0.00005 -0.00004 -0.96700 D29 1.15760 -0.00002 0.00000 -0.00017 -0.00017 1.15743 D30 -3.04861 -0.00002 0.00000 0.00012 0.00012 -3.04849 Item Value Threshold Converged? Maximum Force 0.004070 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.410406 0.001800 NO RMS Displacement 0.077749 0.001200 NO Predicted change in Energy=-3.993137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024537 1.288363 -0.152714 2 6 0 0.878922 0.223519 -0.251776 3 6 0 -2.697996 1.327005 0.270183 4 6 0 -1.417110 1.717848 0.014392 5 1 0 0.550737 -0.815772 -0.159679 6 1 0 -3.506984 2.061152 0.306049 7 6 0 -3.137216 -0.057737 0.518805 8 6 0 2.317476 0.457855 -0.487237 9 8 0 -4.243391 -0.436973 0.827582 10 8 0 2.926170 1.501628 -0.567453 11 8 0 -2.092536 -0.947656 0.354633 12 8 0 2.944887 -0.762240 -0.605499 13 6 0 4.378867 -0.726730 -0.830746 14 1 0 4.600998 -0.119858 -1.714307 15 1 0 4.872711 -0.317941 0.056051 16 1 0 4.618341 -1.783810 -0.985981 17 6 0 -2.404682 -2.350731 0.569770 18 1 0 -1.421417 -2.826798 0.503559 19 1 0 -2.861199 -2.485950 1.556109 20 1 0 -3.082305 -2.693692 -0.218371 21 1 0 0.584993 2.260063 -0.236664 22 1 0 -1.378843 2.828711 -0.126719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368825 0.000000 3 C 2.755453 3.779480 0.000000 4 C 1.513514 2.752386 1.363399 0.000000 5 H 2.168944 1.093761 3.915423 3.212779 0.000000 6 H 3.644078 4.787927 1.093032 2.137872 4.995868 7 C 3.501371 4.099057 1.473851 2.523073 3.825696 8 C 2.461549 1.476412 5.146268 3.973204 2.202450 9 O 4.706694 5.276301 2.410510 3.645874 4.909362 10 O 2.938871 2.434017 5.688881 4.387410 3.343547 11 O 3.120766 3.250992 2.355376 2.770718 2.696072 12 O 3.597004 2.316258 6.080617 5.055900 2.435894 13 C 4.845670 3.672572 7.450628 6.346933 3.887523 14 H 5.036433 4.013820 7.701100 6.525579 4.393835 15 H 5.111613 4.042064 7.750310 6.611204 4.355897 16 H 5.588884 4.307166 8.048845 7.049044 4.262074 17 C 4.434647 4.252501 3.701558 4.223397 3.409208 18 H 4.410899 3.894422 4.351804 4.570898 2.893700 19 H 5.049058 4.959655 4.027265 4.704700 4.168300 20 H 5.051092 4.919609 4.068462 4.721095 4.090112 21 H 1.124882 2.057702 3.450436 2.089363 3.076989 22 H 2.083944 3.449663 2.037846 1.120443 4.123908 6 7 8 9 10 6 H 0.000000 7 C 2.161407 0.000000 8 C 6.092964 5.570604 0.000000 9 O 2.656110 1.209457 6.750885 0.000000 10 O 6.516252 6.354229 1.210952 7.556910 0.000000 11 O 3.325048 1.382123 4.704510 2.260675 5.660092 12 O 7.101346 6.225140 1.377048 7.336952 2.264266 13 C 8.441045 7.665529 2.402201 8.785063 2.673056 14 H 8.635857 8.054229 2.655923 9.207876 2.597988 15 H 8.714463 8.027501 2.725114 9.149466 2.736532 16 H 9.081519 8.086555 3.250813 9.145123 3.719236 17 C 4.555143 2.407702 5.595016 2.666418 6.674724 18 H 5.317956 3.257591 5.074440 3.712114 6.227668 19 H 4.759813 2.654883 6.297613 2.576725 7.341930 20 H 4.802489 2.737645 6.257969 2.744981 7.336507 21 H 4.132599 4.449468 2.512418 5.632043 2.483094 22 H 2.303350 3.440953 4.406099 4.447585 4.526426 11 12 13 14 15 11 O 0.000000 12 O 5.131459 0.000000 13 C 6.582780 1.451996 0.000000 14 H 7.054727 2.093995 1.094676 0.000000 15 H 7.000026 2.086038 1.094258 1.802008 0.000000 16 H 6.894366 1.997203 1.094927 1.816452 1.816400 17 C 1.453389 5.702847 7.114448 7.698920 7.573414 18 H 2.000939 4.955504 6.311414 6.965339 6.790484 19 H 2.097793 6.430736 7.823713 8.484009 8.170912 20 H 2.087251 6.340932 7.740350 8.239878 8.306731 21 H 4.219983 3.852202 4.864910 4.896504 5.011618 22 H 3.873242 5.640816 6.803531 6.853685 7.001196 16 17 18 19 20 16 H 0.000000 17 C 7.215582 0.000000 18 H 6.307554 1.094456 0.000000 19 H 7.930873 1.095242 1.815768 0.000000 20 H 7.792115 1.094514 1.815887 1.800228 0.000000 21 H 5.760407 5.554090 5.518131 6.133099 6.163529 22 H 7.614454 5.325793 5.690681 5.768441 5.779889 21 22 21 H 0.000000 22 H 2.047462 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267221 1.252406 -0.001379 2 6 0 -1.057268 0.134748 0.017288 3 6 0 2.478948 1.467861 0.066857 4 6 0 1.151061 1.776973 0.062124 5 1 0 -0.653658 -0.881018 0.057655 6 1 0 3.233505 2.256514 0.125080 7 6 0 3.041650 0.107427 -0.002592 8 6 0 -2.526382 0.275232 -0.024674 9 8 0 4.207082 -0.206054 -0.081857 10 8 0 -3.203323 1.274065 -0.127086 11 8 0 2.042087 -0.846412 0.033863 12 8 0 -3.087566 -0.979140 0.064135 13 6 0 -4.537934 -1.036859 0.026773 14 1 0 -4.955264 -0.398666 0.812177 15 1 0 -4.885794 -0.716891 -0.960149 16 1 0 -4.735408 -2.098165 0.209798 17 6 0 2.475128 -2.232576 -0.024132 18 1 0 1.527945 -2.775417 -0.101602 19 1 0 3.111830 -2.389721 -0.901327 20 1 0 3.017242 -2.479053 0.894194 21 1 0 -0.893024 2.183257 -0.086509 22 1 0 1.018486 2.888209 0.116645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9611897 0.3641368 0.3085728 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 396.1973629714 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001280 -0.000083 0.000910 Ang= -0.18 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) = -0.191603138674 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005285071 -0.002804980 0.000665589 2 6 -0.048283951 0.018357121 0.006565914 3 6 0.045218679 -0.012475874 -0.006306065 4 6 -0.000347595 0.000895587 -0.000671081 5 1 -0.000187626 0.000654521 -0.001131223 6 1 -0.000171061 -0.000175125 0.000190625 7 6 0.001388038 -0.001671648 0.000075037 8 6 -0.001481891 -0.000247722 0.002129736 9 8 -0.000716135 -0.000217262 0.000160395 10 8 -0.000281595 0.000246652 -0.000550336 11 8 -0.000761174 -0.000153292 0.000218088 12 8 -0.000655807 -0.000203868 -0.000071654 13 6 0.000572300 -0.000431668 -0.000206534 14 1 0.000364432 0.000058801 -0.000121667 15 1 0.000263335 0.000025192 0.000009302 16 1 0.000373470 -0.000135586 -0.000043179 17 6 -0.000097759 0.000175464 0.000019212 18 1 0.000037555 -0.000077980 -0.000038134 19 1 0.000028141 0.000044087 -0.000023974 20 1 0.000049455 0.000018336 -0.000017084 21 1 -0.000763193 -0.001224234 -0.000260419 22 1 0.000167312 -0.000656521 -0.000592548 ------------------------------------------------------------------- Cartesian Forces: Max 0.048283951 RMS 0.008711419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041277580 RMS 0.004984057 Search for a local minimum. Step number 24 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 21 23 24 DE= -2.58D-04 DEPred=-3.99D-04 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.0907D+00 8.9581D-01 Trust test= 6.45D-01 RLast= 2.99D-01 DXMaxT set to 8.96D-01 ITU= 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00109 0.00426 0.00677 0.00978 0.00993 Eigenvalues --- 0.01175 0.01527 0.01832 0.02003 0.02027 Eigenvalues --- 0.02270 0.02347 0.02885 0.04190 0.04801 Eigenvalues --- 0.10227 0.10271 0.10699 0.10906 0.10944 Eigenvalues --- 0.13940 0.15735 0.15994 0.16002 0.16005 Eigenvalues --- 0.16011 0.16015 0.16064 0.16219 0.18824 Eigenvalues --- 0.20634 0.21004 0.22759 0.24354 0.24959 Eigenvalues --- 0.24998 0.25087 0.25239 0.26047 0.30669 Eigenvalues --- 0.32125 0.32188 0.34165 0.34170 0.34282 Eigenvalues --- 0.34304 0.34338 0.34339 0.34693 0.37363 Eigenvalues --- 0.37702 0.38540 0.39724 0.49188 0.49921 Eigenvalues --- 0.53972 0.64443 0.98907 1.020861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.64729705D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76958 0.23042 Iteration 1 RMS(Cart)= 0.09431115 RMS(Int)= 0.00255294 Iteration 2 RMS(Cart)= 0.00669142 RMS(Int)= 0.00002025 Iteration 3 RMS(Cart)= 0.00001472 RMS(Int)= 0.00001759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001759 Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58670 -0.01134 -0.00326 -0.00269 -0.00598 2.58072 R2 2.86013 -0.00624 -0.00003 0.00503 0.00495 2.86508 R3 2.12572 -0.00142 -0.00076 -0.00342 -0.00418 2.12153 R4 7.14218 -0.04128 0.00000 0.00000 0.00000 7.14218 R5 2.06691 -0.00066 -0.00050 -0.00191 -0.00241 2.06450 R6 2.79001 -0.00112 -0.00101 -0.00435 -0.00536 2.78466 R7 2.57645 -0.00485 0.00142 0.00047 0.00185 2.57830 R8 2.06553 0.00002 -0.00048 0.00052 0.00004 2.06557 R9 2.78517 0.00186 0.00089 0.00446 0.00536 2.79053 R10 2.11733 -0.00057 0.00005 -0.00381 -0.00375 2.11358 R11 2.28554 0.00076 -0.00012 0.00063 0.00051 2.28605 R12 2.61183 -0.00059 -0.00016 -0.00096 -0.00111 2.61072 R13 2.28837 0.00011 0.00000 0.00134 0.00134 2.28971 R14 2.60224 0.00106 0.00060 0.00104 0.00164 2.60388 R15 2.74651 -0.00017 0.00005 -0.00008 -0.00003 2.74648 R16 2.74388 0.00160 0.00121 0.00103 0.00224 2.74612 R17 2.06864 0.00020 0.00010 0.00024 0.00034 2.06898 R18 2.06785 0.00014 0.00010 0.00013 0.00022 2.06807 R19 2.06911 0.00022 0.00018 0.00003 0.00021 2.06932 R20 2.06822 0.00007 -0.00010 0.00036 0.00026 2.06848 R21 2.06971 -0.00004 0.00000 -0.00009 -0.00009 2.06961 R22 2.06833 -0.00002 -0.00003 -0.00002 -0.00005 2.06828 A1 2.53795 -0.00780 -0.00012 -0.00241 -0.00257 2.53539 A2 1.93436 0.00390 0.00010 0.00152 0.00164 1.93600 A3 1.81079 0.00389 0.00002 0.00081 0.00085 1.81164 A4 2.14815 -0.00055 -0.00182 -0.00029 -0.00208 2.14607 A5 2.09006 0.00065 0.00150 -0.00061 0.00093 2.09099 A6 2.04497 -0.00010 0.00015 0.00077 0.00095 2.04592 A7 2.10476 0.00034 -0.00045 0.00207 0.00163 2.10639 A8 2.19070 -0.00010 -0.00014 -0.00018 -0.00032 2.19038 A9 1.98772 -0.00024 0.00045 -0.00190 -0.00145 1.98628 A10 2.55754 -0.00724 0.00135 -0.00129 0.00001 2.55755 A11 1.80792 0.00332 0.00026 -0.00039 -0.00012 1.80780 A12 1.91764 0.00392 -0.00162 0.00161 0.00001 1.91765 A13 2.22714 -0.00052 -0.00016 -0.00196 -0.00207 2.22507 A14 1.93870 0.00097 0.00067 0.00130 0.00201 1.94071 A15 2.11734 -0.00045 -0.00063 0.00066 0.00007 2.11741 A16 2.26158 -0.00046 -0.00007 -0.00138 -0.00148 2.26009 A17 1.89337 0.00027 0.00002 0.00217 0.00215 1.89552 A18 2.12821 0.00019 0.00001 -0.00064 -0.00067 2.12754 A19 2.02826 -0.00016 -0.00050 0.00065 0.00015 2.02841 A20 2.02820 0.00133 0.00151 0.00172 0.00323 2.03143 A21 1.91683 0.00041 0.00068 0.00058 0.00126 1.91810 A22 1.90617 0.00019 0.00031 0.00016 0.00048 1.90665 A23 1.78685 0.00041 0.00073 0.00117 0.00190 1.78875 A24 1.93417 -0.00032 -0.00049 -0.00079 -0.00128 1.93290 A25 1.95671 -0.00030 -0.00058 -0.00022 -0.00080 1.95591 A26 1.95719 -0.00030 -0.00051 -0.00071 -0.00122 1.95598 A27 1.79058 0.00008 0.00017 -0.00002 0.00015 1.79073 A28 1.91985 -0.00006 -0.00016 -0.00011 -0.00028 1.91958 A29 1.90591 -0.00004 -0.00026 0.00037 0.00011 1.90601 A30 1.95546 0.00001 0.00014 -0.00031 -0.00016 1.95530 A31 1.95665 -0.00005 0.00008 -0.00013 -0.00005 1.95660 A32 1.93023 0.00005 0.00001 0.00020 0.00022 1.93045 D1 -0.05867 0.00075 0.02020 0.02079 0.04101 -0.01766 D2 3.08830 0.00064 0.00920 0.04945 0.05863 -3.13625 D3 3.10090 0.00091 0.01910 0.02841 0.04753 -3.13476 D4 -0.03532 0.00081 0.00810 0.05707 0.06515 0.02984 D5 0.14232 0.00061 -0.00542 0.05057 0.04515 0.18747 D6 -3.01657 0.00068 -0.00718 0.04403 0.03684 -2.97973 D7 -3.01657 0.00046 -0.00436 0.04325 0.03889 -2.97768 D8 0.10772 0.00053 -0.00612 0.03670 0.03058 0.13830 D9 0.05440 -0.00037 0.03524 -0.22309 -0.18787 -0.13346 D10 -3.09596 0.00026 0.03202 -0.20257 -0.17057 3.01666 D11 -3.08213 -0.00046 0.02484 -0.19609 -0.17123 3.02983 D12 0.05070 0.00016 0.02161 -0.17557 -0.15393 -0.10323 D13 3.13056 -0.00004 -0.00354 -0.01910 -0.02265 3.10790 D14 0.00684 -0.00010 -0.00174 -0.01232 -0.01407 -0.00722 D15 -0.01049 0.00010 0.00565 -0.00991 -0.00425 -0.01474 D16 -3.13421 0.00004 0.00746 -0.00313 0.00434 -3.12987 D17 3.05714 -0.00003 0.00106 -0.00867 -0.00760 3.04954 D18 -0.08445 -0.00011 -0.00725 -0.00050 -0.00775 -0.09219 D19 -0.08394 0.00010 0.00973 -0.00002 0.00970 -0.07424 D20 3.05766 0.00002 0.00142 0.00815 0.00955 3.06721 D21 -3.13838 0.00009 0.00426 -0.00381 0.00045 -3.13793 D22 0.00321 0.00001 -0.00344 0.00376 0.00032 0.00353 D23 -3.13266 -0.00033 0.00186 -0.01074 -0.00889 -3.14155 D24 0.00097 0.00024 -0.00107 0.00789 0.00683 0.00780 D25 -3.02878 -0.00003 0.00050 -0.00350 -0.00301 -3.03179 D26 -0.94535 0.00001 0.00068 -0.00392 -0.00324 -0.94859 D27 1.17595 0.00000 0.00043 -0.00351 -0.00308 1.17287 D28 -0.96700 0.00001 0.00001 -0.00124 -0.00123 -0.96823 D29 1.15743 -0.00001 0.00004 -0.00174 -0.00171 1.15573 D30 -3.04849 -0.00005 -0.00003 -0.00188 -0.00190 -3.05039 Item Value Threshold Converged? Maximum Force 0.004693 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.413988 0.001800 NO RMS Displacement 0.094560 0.001200 NO Predicted change in Energy=-2.232245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018661 1.293855 -0.203648 2 6 0 0.856376 0.230618 -0.384708 3 6 0 -2.688408 1.331506 0.327343 4 6 0 -1.416855 1.724043 0.026355 5 1 0 0.511122 -0.805861 -0.378752 6 1 0 -3.490713 2.067246 0.426140 7 6 0 -3.121827 -0.059172 0.569746 8 6 0 2.300160 0.459125 -0.570996 9 8 0 -4.214609 -0.438658 0.923658 10 8 0 2.903116 1.499927 -0.716949 11 8 0 -2.092050 -0.950724 0.338818 12 8 0 2.941980 -0.760183 -0.569826 13 6 0 4.384487 -0.731029 -0.743225 14 1 0 4.638447 -0.194784 -1.663366 15 1 0 4.842530 -0.248494 0.125692 16 1 0 4.637226 -1.794770 -0.803921 17 6 0 -2.402077 -2.356179 0.540982 18 1 0 -1.426451 -2.836362 0.415643 19 1 0 -2.808978 -2.508865 1.546251 20 1 0 -3.120754 -2.679247 -0.218643 21 1 0 0.583651 2.262659 -0.254527 22 1 0 -1.380074 2.835604 -0.092080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365658 0.000000 3 C 2.758911 3.779480 0.000000 4 C 1.516136 2.750794 1.364378 0.000000 5 H 2.163790 1.092486 3.912020 3.206496 0.000000 6 H 3.648351 4.788304 1.093054 2.139744 4.991720 7 C 3.505922 4.101349 1.476685 2.526274 3.828252 8 C 2.457022 1.473577 5.143333 3.971529 2.199501 9 O 4.710944 5.279644 2.412128 3.648267 4.915652 10 O 2.937010 2.431187 5.690699 4.389177 3.339561 11 O 3.128499 3.257649 2.358888 2.776310 2.704144 12 O 3.591512 2.316398 6.073002 5.052351 2.438784 13 C 4.842699 3.674352 7.444865 6.346274 3.891195 14 H 5.068456 4.014971 7.744372 6.572955 4.365600 15 H 5.075138 4.047157 7.697538 6.563586 4.396160 16 H 5.588478 4.309613 8.044767 7.051475 4.264205 17 C 4.442657 4.262152 3.704950 4.228914 3.425803 18 H 4.419340 3.906179 4.355624 4.576999 2.916880 19 H 5.051571 4.966709 4.030971 4.708035 4.198681 20 H 5.063762 4.930766 4.070769 4.727817 4.089710 21 H 1.122668 2.054389 3.451375 2.090700 3.071890 22 H 2.084681 3.445765 2.037146 1.118459 4.113280 6 7 8 9 10 6 H 0.000000 7 C 2.162950 0.000000 8 C 6.092171 5.564878 0.000000 9 O 2.655392 1.209725 6.744050 0.000000 10 O 6.519935 6.355023 1.211663 7.557229 0.000000 11 O 3.327466 1.381533 4.701802 2.260421 5.663216 12 O 7.096890 6.209654 1.377914 7.317830 2.265227 13 C 8.438989 7.649839 2.406356 8.764042 2.678117 14 H 8.692874 8.076326 2.662415 9.226525 2.603675 15 H 8.654239 7.978973 2.729422 9.094211 2.743783 16 H 9.082489 8.068592 3.255177 9.120227 3.724209 17 C 4.556864 2.407304 5.592268 2.666196 6.678100 18 H 5.320400 3.257427 5.071619 3.712262 6.231478 19 H 4.760274 2.655642 6.276543 2.578600 7.336246 20 H 4.804353 2.736119 6.273742 2.742555 7.348524 21 H 4.135448 4.449819 2.509839 5.631032 2.485058 22 H 2.305151 3.442593 4.406942 4.448269 4.529924 11 12 13 14 15 11 O 0.000000 12 O 5.118926 0.000000 13 C 6.569978 1.453184 0.000000 14 H 7.062562 2.096069 1.094858 0.000000 15 H 6.973303 2.087501 1.094377 1.801462 0.000000 16 H 6.877603 1.999758 1.095038 1.816206 1.815847 17 C 1.453372 5.686830 7.095615 7.687636 7.556397 18 H 2.001138 4.936077 6.288275 6.934205 6.788318 19 H 2.097542 6.372534 7.755536 8.433312 8.103878 20 H 2.087291 6.368899 7.771704 8.274357 8.333128 21 H 4.223419 3.846909 4.862854 4.946234 4.958680 22 H 3.876708 5.642524 6.809921 6.919161 6.948373 16 17 18 19 20 16 H 0.000000 17 C 7.188583 0.000000 18 H 6.272195 1.094591 0.000000 19 H 7.840867 1.095193 1.815739 0.000000 20 H 7.830141 1.094486 1.815948 1.800302 0.000000 21 H 5.761601 5.557074 5.521743 6.125371 6.176272 22 H 7.625942 5.329153 5.694834 5.769684 5.784424 21 22 21 H 0.000000 22 H 2.052041 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271657 1.260454 0.025722 2 6 0 -1.060258 0.150669 0.133002 3 6 0 2.479220 1.469999 0.006767 4 6 0 1.151519 1.783125 0.033003 5 1 0 -0.656008 -0.854256 0.275251 6 1 0 3.237904 2.256839 -0.000078 7 6 0 3.037277 0.103538 -0.037456 8 6 0 -2.524428 0.279649 0.028121 9 8 0 4.199183 -0.213912 -0.149856 10 8 0 -3.208166 1.278532 -0.025376 11 8 0 2.040249 -0.846849 0.069013 12 8 0 -3.076487 -0.982646 0.006056 13 6 0 -4.524451 -1.052744 -0.095090 14 1 0 -4.982935 -0.476684 0.715256 15 1 0 -4.837005 -0.666602 -1.070213 16 1 0 -4.716991 -2.126223 0.003288 17 6 0 2.470666 -2.234770 0.042412 18 1 0 1.521122 -2.778914 0.022314 19 1 0 3.071225 -2.423282 -0.853825 20 1 0 3.049443 -2.449639 0.946152 21 1 0 -0.895498 2.184212 -0.107981 22 1 0 1.023187 2.894030 0.052256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9459825 0.3651552 0.3090528 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 396.1736088894 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000230 -0.000008 -0.000187 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) = -0.191780624687 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001332463 -0.000724196 0.001062901 2 6 -0.047271958 0.015728945 0.009941258 3 6 0.045895056 -0.013941612 -0.007286481 4 6 -0.000976798 -0.000376639 -0.002038316 5 1 -0.000167102 -0.000287308 -0.000139740 6 1 -0.000057767 -0.000303291 -0.000352351 7 6 0.001244864 -0.000102114 -0.000443237 8 6 0.001303624 0.000419223 -0.001696451 9 8 -0.000277280 0.000003207 0.000072294 10 8 -0.000402279 -0.000676696 0.000559849 11 8 -0.000531646 0.000168199 0.000071277 12 8 -0.000168969 -0.000006366 -0.000027265 13 6 0.000040097 0.000031602 0.000073729 14 1 0.000056631 0.000026712 -0.000032501 15 1 0.000092136 -0.000002727 -0.000002850 16 1 0.000033743 -0.000049861 0.000011714 17 6 -0.000084415 0.000089348 0.000039239 18 1 0.000013303 -0.000013283 -0.000020342 19 1 0.000014626 0.000026814 -0.000004507 20 1 0.000027046 0.000011174 -0.000018560 21 1 -0.000353049 -0.000160435 0.001083137 22 1 0.000237675 0.000139303 -0.000852799 ------------------------------------------------------------------- Cartesian Forces: Max 0.047271958 RMS 0.008663539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041175877 RMS 0.004922764 Search for a local minimum. Step number 25 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 DE= -1.77D-04 DEPred=-2.23D-04 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 1.5066D+00 1.1076D+00 Trust test= 7.95D-01 RLast= 3.69D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00116 0.00562 0.00677 0.00978 0.00993 Eigenvalues --- 0.01179 0.01534 0.01582 0.01938 0.02024 Eigenvalues --- 0.02278 0.02434 0.02748 0.04293 0.05157 Eigenvalues --- 0.10226 0.10264 0.10712 0.10905 0.10939 Eigenvalues --- 0.13934 0.15730 0.15993 0.16002 0.16006 Eigenvalues --- 0.16013 0.16014 0.16079 0.16174 0.19085 Eigenvalues --- 0.20337 0.20983 0.22570 0.24326 0.24961 Eigenvalues --- 0.25008 0.25084 0.25249 0.25856 0.30955 Eigenvalues --- 0.32144 0.32200 0.34165 0.34168 0.34282 Eigenvalues --- 0.34301 0.34337 0.34338 0.34679 0.37455 Eigenvalues --- 0.37702 0.38532 0.39583 0.49167 0.49890 Eigenvalues --- 0.53909 0.62142 0.98811 1.020651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.03004754D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81707 0.13492 0.04802 Iteration 1 RMS(Cart)= 0.04090094 RMS(Int)= 0.00086098 Iteration 2 RMS(Cart)= 0.00110300 RMS(Int)= 0.00015584 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00015584 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58072 -0.00743 0.00042 -0.00597 -0.00558 2.57514 R2 2.86508 -0.00764 -0.00091 0.00755 0.00660 2.87168 R3 2.12153 -0.00037 0.00061 -0.00376 -0.00315 2.11838 R4 7.14218 -0.04118 0.00000 0.00000 0.00000 7.14218 R5 2.06450 0.00032 0.00034 0.00036 0.00070 2.06520 R6 2.78466 0.00104 0.00077 0.00100 0.00177 2.78643 R7 2.57830 -0.00655 -0.00004 -0.00122 -0.00129 2.57701 R8 2.06557 -0.00019 -0.00011 0.00010 0.00000 2.06557 R9 2.79053 -0.00034 -0.00079 0.00361 0.00281 2.79334 R10 2.11358 0.00024 0.00070 -0.00212 -0.00142 2.11216 R11 2.28605 0.00027 -0.00012 0.00097 0.00085 2.28690 R12 2.61072 -0.00061 0.00017 -0.00211 -0.00194 2.60878 R13 2.28971 -0.00085 -0.00024 -0.00036 -0.00061 2.28910 R14 2.60388 0.00003 -0.00017 0.00090 0.00073 2.60461 R15 2.74648 -0.00010 0.00002 -0.00038 -0.00037 2.74611 R16 2.74612 0.00022 -0.00016 0.00148 0.00133 2.74745 R17 2.06898 0.00005 -0.00004 0.00037 0.00032 2.06931 R18 2.06807 0.00004 -0.00002 0.00024 0.00022 2.06829 R19 2.06932 0.00006 0.00000 0.00027 0.00027 2.06959 R20 2.06848 0.00002 -0.00007 0.00039 0.00032 2.06880 R21 2.06961 -0.00001 0.00002 -0.00012 -0.00011 2.06951 R22 2.06828 -0.00001 0.00000 -0.00002 -0.00002 2.06826 A1 2.53539 -0.00775 0.00045 -0.00243 -0.00202 2.53337 A2 1.93600 0.00428 -0.00028 0.00584 0.00557 1.94157 A3 1.81164 0.00347 -0.00015 -0.00350 -0.00364 1.80800 A4 2.14607 -0.00044 0.00000 -0.00090 -0.00127 2.14480 A5 2.09099 0.00079 0.00014 0.00474 0.00452 2.09551 A6 2.04592 -0.00034 -0.00014 -0.00293 -0.00343 2.04249 A7 2.10639 0.00035 -0.00039 0.00431 0.00318 2.10957 A8 2.19038 -0.00030 0.00003 -0.00081 -0.00152 2.18887 A9 1.98628 -0.00004 0.00036 -0.00241 -0.00279 1.98349 A10 2.55755 -0.00754 0.00028 -0.00073 -0.00048 2.55707 A11 1.80780 0.00337 0.00008 -0.00442 -0.00433 1.80347 A12 1.91765 0.00417 -0.00034 0.00512 0.00479 1.92244 A13 2.22507 -0.00032 0.00035 -0.00325 -0.00290 2.22217 A14 1.94071 0.00043 -0.00023 0.00368 0.00345 1.94416 A15 2.11741 -0.00011 -0.00014 -0.00043 -0.00057 2.11684 A16 2.26009 -0.00007 0.00026 -0.00159 -0.00137 2.25873 A17 1.89552 0.00004 -0.00039 0.00142 0.00100 1.89652 A18 2.12754 0.00002 0.00012 0.00001 0.00011 2.12765 A19 2.02841 -0.00018 -0.00013 -0.00010 -0.00023 2.02818 A20 2.03143 0.00009 -0.00028 0.00198 0.00171 2.03313 A21 1.91810 0.00005 -0.00009 0.00116 0.00107 1.91917 A22 1.90665 0.00012 -0.00002 0.00072 0.00069 1.90734 A23 1.78875 0.00000 -0.00020 0.00097 0.00078 1.78953 A24 1.93290 -0.00007 0.00013 -0.00109 -0.00096 1.93194 A25 1.95591 -0.00003 0.00003 -0.00045 -0.00043 1.95548 A26 1.95598 -0.00006 0.00012 -0.00105 -0.00093 1.95505 A27 1.79073 0.00001 0.00001 0.00013 0.00014 1.79087 A28 1.91958 -0.00003 0.00002 -0.00006 -0.00005 1.91953 A29 1.90601 -0.00002 -0.00007 0.00002 -0.00006 1.90596 A30 1.95530 0.00002 0.00006 0.00000 0.00006 1.95536 A31 1.95660 -0.00001 0.00003 -0.00058 -0.00056 1.95604 A32 1.93045 0.00004 -0.00004 0.00047 0.00044 1.93088 D1 -0.01766 0.00007 -0.00329 0.01910 0.01582 -0.00184 D2 -3.13625 -0.00051 -0.00881 -0.02919 -0.03801 3.10892 D3 -3.13476 0.00002 -0.00471 0.02639 0.02170 -3.11306 D4 0.02984 -0.00056 -0.01023 -0.02190 -0.03213 -0.00230 D5 0.18747 0.00062 -0.00939 0.05375 0.04436 0.23183 D6 -2.97973 0.00072 -0.00824 0.05139 0.04315 -2.93658 D7 -2.97768 0.00069 -0.00802 0.04681 0.03879 -2.93889 D8 0.13830 0.00079 -0.00687 0.04445 0.03759 0.17589 D9 -0.13346 0.00063 0.04171 -0.04042 0.00127 -0.13219 D10 3.01666 0.00027 0.03788 -0.01927 0.01859 3.03525 D11 3.02983 0.00009 0.03650 -0.08601 -0.04949 2.98034 D12 -0.10323 -0.00027 0.03266 -0.06485 -0.03217 -0.13540 D13 3.10790 0.00022 0.00341 0.05969 0.06314 -3.11214 D14 -0.00722 0.00013 0.00221 0.06221 0.06447 0.05724 D15 -0.01474 -0.00007 0.00195 -0.01507 -0.01317 -0.02791 D16 -3.12987 -0.00015 0.00076 -0.01255 -0.01184 3.14147 D17 3.04954 0.00013 0.00161 0.02434 0.02588 3.07543 D18 -0.09219 0.00006 -0.00009 0.03274 0.03258 -0.05961 D19 -0.07424 -0.00014 0.00025 -0.04599 -0.04566 -0.11991 D20 3.06721 -0.00021 -0.00145 -0.03759 -0.03897 3.02823 D21 -3.13793 0.00004 0.00080 -0.00265 -0.00185 -3.13977 D22 0.00353 -0.00003 -0.00078 0.00516 0.00438 0.00791 D23 -3.14155 0.00023 0.00201 -0.00752 -0.00551 3.13613 D24 0.00780 -0.00010 -0.00147 0.01173 0.01026 0.01806 D25 -3.03179 -0.00001 0.00065 -0.00195 -0.00129 -3.03308 D26 -0.94859 0.00000 0.00073 -0.00191 -0.00117 -0.94976 D27 1.17287 0.00001 0.00065 -0.00135 -0.00070 1.17217 D28 -0.96823 -0.00001 0.00023 -0.00118 -0.00096 -0.96919 D29 1.15573 0.00001 0.00032 -0.00134 -0.00102 1.15471 D30 -3.05039 0.00000 0.00034 -0.00171 -0.00137 -3.05176 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.159598 0.001800 NO RMS Displacement 0.040723 0.001200 NO Predicted change in Energy=-1.303798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025016 1.298182 -0.169551 2 6 0 0.860624 0.239101 -0.362083 3 6 0 -2.692681 1.332252 0.318733 4 6 0 -1.418573 1.726711 0.034625 5 1 0 0.507235 -0.793701 -0.414686 6 1 0 -3.511788 2.055647 0.341684 7 6 0 -3.126213 -0.061806 0.550351 8 6 0 2.306029 0.463012 -0.548785 9 8 0 -4.230216 -0.444008 0.865979 10 8 0 2.911988 1.503070 -0.684573 11 8 0 -2.084717 -0.949690 0.369374 12 8 0 2.940792 -0.759898 -0.584511 13 6 0 4.382502 -0.737016 -0.770881 14 1 0 4.633094 -0.180686 -1.680161 15 1 0 4.852912 -0.278918 0.104776 16 1 0 4.627620 -1.800754 -0.859215 17 6 0 -2.397164 -2.354725 0.569322 18 1 0 -1.415341 -2.831950 0.486994 19 1 0 -2.843765 -2.501695 1.558399 20 1 0 -3.082883 -2.686410 -0.216587 21 1 0 0.588830 2.267044 -0.177206 22 1 0 -1.378342 2.836491 -0.092012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362704 0.000000 3 C 2.761424 3.779480 0.000000 4 C 1.519630 2.750473 1.363696 0.000000 5 H 2.160695 1.092854 3.911144 3.203606 0.000000 6 H 3.652957 4.786764 1.093052 2.141035 4.984318 7 C 3.506860 4.100969 1.478173 2.526024 3.830001 8 C 2.458525 1.474513 5.147355 3.976174 2.198401 9 O 4.713231 5.281233 2.412176 3.648083 4.919942 10 O 2.939699 2.430990 5.696325 4.395568 3.336290 11 O 3.129591 3.259338 2.362085 2.778296 2.712434 12 O 3.592998 2.318313 6.076921 5.056740 2.439710 13 C 4.846784 3.677437 7.451668 6.353839 3.892015 14 H 5.069850 4.018094 7.742838 6.572772 4.358890 15 H 5.086362 4.052735 7.718654 6.584755 4.406784 16 H 5.591333 4.312588 8.049230 7.056799 4.264896 17 C 4.444842 4.267157 3.707280 4.231035 3.441018 18 H 4.423084 3.915648 4.358956 4.581052 2.943431 19 H 5.065055 4.992265 4.032214 4.715132 4.247295 20 H 5.053535 4.912334 4.072895 4.723205 4.063316 21 H 1.120999 2.054411 3.447913 2.089617 3.071028 22 H 2.083704 3.439817 2.039347 1.117707 4.103391 6 7 8 9 10 6 H 0.000000 7 C 2.162363 0.000000 8 C 6.097246 5.567116 0.000000 9 O 2.653168 1.210175 6.748832 0.000000 10 O 6.528663 6.358753 1.211341 7.563491 0.000000 11 O 3.327063 1.380509 4.702913 2.259535 5.665147 12 O 7.100769 6.211585 1.378300 7.323051 2.265363 13 C 8.447282 7.653911 2.408555 8.771777 2.681016 14 H 8.684938 8.074414 2.666382 9.225532 2.605463 15 H 8.687607 7.994504 2.732072 9.116463 2.750589 16 H 9.086471 8.070486 3.257421 9.125696 3.726815 17 C 4.554732 2.406107 5.595519 2.664380 6.681462 18 H 5.320227 3.256501 5.077224 3.710717 6.236244 19 H 4.764033 2.654994 6.304767 2.575998 7.361913 20 H 4.794031 2.734706 6.250566 2.741658 7.328658 21 H 4.138720 4.444594 2.518209 5.626832 2.497627 22 H 2.312878 3.444969 4.406431 4.451136 4.531674 11 12 13 14 15 11 O 0.000000 12 O 5.118756 0.000000 13 C 6.570413 1.453886 0.000000 14 H 7.065476 2.097575 1.095029 0.000000 15 H 6.975001 2.088698 1.094493 1.801102 0.000000 16 H 6.876715 2.001058 1.095182 1.816206 1.815494 17 C 1.453178 5.689339 7.097676 7.694878 7.555685 18 H 2.001200 4.941398 6.291739 6.950491 6.779016 19 H 2.097296 6.409916 7.794779 8.472236 8.142026 20 H 2.087075 6.334941 7.735589 8.243604 8.299164 21 H 4.218291 3.854868 4.875323 4.960477 4.974317 22 H 3.879048 5.641940 6.813086 6.911074 6.969435 16 17 18 19 20 16 H 0.000000 17 C 7.189938 0.000000 18 H 6.276386 1.094760 0.000000 19 H 7.884020 1.095137 1.815867 0.000000 20 H 7.787761 1.094476 1.815738 1.800519 0.000000 21 H 5.772690 5.552856 5.518841 6.126655 6.166014 22 H 7.626548 5.331425 5.698056 5.776465 5.781299 21 22 21 H 0.000000 22 H 2.049705 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271432 1.261587 -0.003152 2 6 0 -1.060373 0.156742 0.114538 3 6 0 2.481986 1.470754 0.016893 4 6 0 1.154968 1.784657 0.029349 5 1 0 -0.659363 -0.840459 0.312306 6 1 0 3.243659 2.251437 0.088652 7 6 0 3.037996 0.101654 -0.020660 8 6 0 -2.526109 0.281533 0.013367 9 8 0 4.203533 -0.215084 -0.096323 10 8 0 -3.210753 1.279014 -0.046971 11 8 0 2.038773 -0.849312 0.034309 12 8 0 -3.078278 -0.981251 0.027325 13 6 0 -4.527738 -1.056213 -0.057710 14 1 0 -4.980388 -0.462360 0.743249 15 1 0 -4.851502 -0.693535 -1.038299 16 1 0 -4.718032 -2.127486 0.067137 17 6 0 2.470822 -2.236494 0.006319 18 1 0 1.523036 -2.780776 -0.056593 19 1 0 3.105015 -2.413330 -0.868811 20 1 0 3.014649 -2.462850 0.928757 21 1 0 -0.886046 2.183068 -0.175664 22 1 0 1.022043 2.894038 0.058884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9458945 0.3647636 0.3086275 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 396.0760220489 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000188 0.000066 0.000125 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) = -0.191778673994 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001751430 0.001405186 0.003678221 2 6 -0.045600868 0.013391572 0.005664444 3 6 0.044824385 -0.015595113 -0.011449800 4 6 0.000800733 -0.000802229 -0.002062707 5 1 0.000056209 -0.000485119 0.001302616 6 1 0.000561896 0.000173016 0.002114382 7 6 0.000757222 0.001000009 0.001797944 8 6 0.000979722 0.000102098 -0.001891848 9 8 0.000009505 0.000119182 -0.000438509 10 8 -0.000106582 -0.000417750 0.001089425 11 8 -0.000037594 0.000319578 -0.000344854 12 8 0.000075684 0.000138543 0.000333469 13 6 -0.000224586 0.000243195 0.000122083 14 1 -0.000150914 -0.000012104 0.000038578 15 1 -0.000071474 -0.000024722 -0.000020530 16 1 -0.000151584 0.000029475 0.000016694 17 6 -0.000031811 -0.000180307 -0.000058371 18 1 -0.000009021 0.000053020 0.000029804 19 1 -0.000008469 0.000013357 0.000032353 20 1 -0.000013224 -0.000008538 0.000011824 21 1 0.000262264 0.000209227 0.001201791 22 1 -0.000170064 0.000328424 -0.001167007 ------------------------------------------------------------------- Cartesian Forces: Max 0.045600868 RMS 0.008456505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040941243 RMS 0.004909908 Search for a local minimum. Step number 26 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 26 DE= 1.95D-06 DEPred=-1.30D-04 R=-1.50D-02 Trust test=-1.50D-02 RLast= 1.67D-01 DXMaxT set to 5.54D-01 ITU= -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00094 0.00638 0.00768 0.00979 0.00993 Eigenvalues --- 0.01183 0.01538 0.01844 0.01955 0.02028 Eigenvalues --- 0.02299 0.02542 0.02696 0.04311 0.06261 Eigenvalues --- 0.10230 0.10258 0.10830 0.10904 0.10935 Eigenvalues --- 0.13936 0.15718 0.15991 0.16000 0.16006 Eigenvalues --- 0.16013 0.16016 0.16065 0.16188 0.19286 Eigenvalues --- 0.20107 0.20935 0.22631 0.24316 0.24962 Eigenvalues --- 0.25006 0.25078 0.25244 0.26082 0.30924 Eigenvalues --- 0.32089 0.32182 0.34165 0.34168 0.34283 Eigenvalues --- 0.34301 0.34338 0.34338 0.34741 0.37436 Eigenvalues --- 0.37707 0.38563 0.40110 0.49159 0.50073 Eigenvalues --- 0.53812 0.63474 0.98716 1.020031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.37741350D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54306 0.70769 -0.17567 -0.07509 Iteration 1 RMS(Cart)= 0.04738849 RMS(Int)= 0.00093232 Iteration 2 RMS(Cart)= 0.00312804 RMS(Int)= 0.00004789 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00004787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004787 Iteration 1 RMS(Cart)= 0.00005068 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000517 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57514 -0.00488 0.00211 -0.00497 -0.00297 2.57217 R2 2.87168 -0.00911 -0.00176 0.00589 0.00400 2.87568 R3 2.11838 0.00030 0.00064 -0.00447 -0.00383 2.11455 R4 7.14218 -0.04094 0.00000 0.00000 0.00000 7.14218 R5 2.06520 0.00038 -0.00076 0.00123 0.00047 2.06567 R6 2.78643 0.00039 -0.00182 0.00238 0.00056 2.78698 R7 2.57701 -0.00660 0.00059 -0.00075 -0.00027 2.57674 R8 2.06557 -0.00026 0.00017 -0.00058 -0.00041 2.06515 R9 2.79334 -0.00128 -0.00023 0.00123 0.00099 2.79433 R10 2.11216 0.00045 -0.00031 -0.00184 -0.00215 2.11001 R11 2.28690 -0.00016 -0.00022 0.00135 0.00113 2.28803 R12 2.60878 -0.00016 0.00066 -0.00259 -0.00193 2.60685 R13 2.28910 -0.00053 0.00061 -0.00117 -0.00055 2.28855 R14 2.60461 -0.00059 -0.00012 0.00029 0.00017 2.60478 R15 2.74611 0.00013 0.00014 -0.00042 -0.00028 2.74583 R16 2.74745 -0.00061 -0.00044 0.00087 0.00043 2.74787 R17 2.06931 -0.00007 -0.00010 0.00035 0.00025 2.06955 R18 2.06829 -0.00006 -0.00008 0.00022 0.00015 2.06844 R19 2.06959 -0.00006 -0.00013 0.00027 0.00014 2.06973 R20 2.06880 -0.00003 -0.00005 0.00043 0.00038 2.06918 R21 2.06951 0.00003 0.00003 -0.00014 -0.00012 2.06939 R22 2.06826 0.00000 0.00001 -0.00003 -0.00002 2.06824 A1 2.53337 -0.00785 0.00032 -0.00291 -0.00272 2.53065 A2 1.94157 0.00398 -0.00217 0.00589 0.00378 1.94535 A3 1.80800 0.00387 0.00187 -0.00307 -0.00114 1.80686 A4 2.14480 -0.00006 0.00065 -0.00162 -0.00104 2.14376 A5 2.09551 0.00015 -0.00232 0.00651 0.00412 2.09963 A6 2.04249 -0.00007 0.00175 -0.00450 -0.00281 2.03967 A7 2.10957 0.00007 -0.00090 0.00520 0.00445 2.11402 A8 2.18887 -0.00014 0.00066 -0.00221 -0.00140 2.18746 A9 1.98349 0.00015 0.00077 -0.00281 -0.00190 1.98159 A10 2.55707 -0.00775 -0.00022 -0.00117 -0.00151 2.55556 A11 1.80347 0.00386 0.00186 -0.00438 -0.00246 1.80101 A12 1.92244 0.00389 -0.00166 0.00545 0.00385 1.92629 A13 2.22217 -0.00004 0.00086 -0.00421 -0.00342 2.21875 A14 1.94416 -0.00017 -0.00129 0.00427 0.00291 1.94707 A15 2.11684 0.00021 0.00048 -0.00017 0.00024 2.11707 A16 2.25873 0.00018 0.00028 -0.00146 -0.00121 2.25752 A17 1.89652 -0.00025 0.00008 0.00068 0.00073 1.89725 A18 2.12765 0.00009 -0.00022 0.00061 0.00036 2.12801 A19 2.02818 -0.00003 0.00030 -0.00011 0.00019 2.02837 A20 2.03313 -0.00058 -0.00046 0.00094 0.00047 2.03361 A21 1.91917 -0.00018 -0.00040 0.00099 0.00060 1.91977 A22 1.90734 -0.00001 -0.00030 0.00085 0.00055 1.90789 A23 1.78953 -0.00019 -0.00012 0.00034 0.00022 1.78975 A24 1.93194 0.00011 0.00028 -0.00089 -0.00061 1.93133 A25 1.95548 0.00012 0.00018 -0.00021 -0.00002 1.95546 A26 1.95505 0.00010 0.00029 -0.00089 -0.00061 1.95444 A27 1.79087 -0.00006 -0.00008 0.00007 -0.00001 1.79086 A28 1.91953 -0.00003 0.00001 -0.00001 -0.00001 1.91952 A29 1.90596 0.00004 0.00014 -0.00007 0.00007 1.90603 A30 1.95536 0.00000 -0.00011 0.00004 -0.00007 1.95529 A31 1.95604 0.00004 0.00022 -0.00069 -0.00047 1.95557 A32 1.93088 0.00000 -0.00015 0.00061 0.00046 1.93134 D1 -0.00184 -0.00053 -0.00353 -0.01384 -0.01739 -0.01923 D2 3.10892 0.00028 0.02907 0.00142 0.03051 3.13944 D3 -3.11306 -0.00070 -0.00422 -0.00869 -0.01293 -3.12599 D4 -0.00230 0.00011 0.02838 0.00657 0.03497 0.03268 D5 0.23183 0.00078 -0.00718 0.06942 0.06223 0.29406 D6 -2.93658 0.00068 -0.00814 0.06365 0.05552 -2.88106 D7 -2.93889 0.00096 -0.00656 0.06457 0.05801 -2.88088 D8 0.17589 0.00086 -0.00751 0.05880 0.05130 0.22719 D9 -0.13219 0.00034 -0.05918 -0.00521 -0.06436 -0.19655 D10 3.03525 -0.00071 -0.06170 0.00206 -0.05962 2.97563 D11 2.98034 0.00110 -0.02842 0.00922 -0.01922 2.96113 D12 -0.13540 0.00006 -0.03094 0.01649 -0.01447 -0.14988 D13 -3.11214 -0.00128 -0.03338 0.00245 -0.03098 3.14007 D14 0.05724 -0.00116 -0.03242 0.00851 -0.02395 0.03329 D15 -0.02791 0.00033 0.00311 0.00655 0.00971 -0.01820 D16 3.14147 0.00045 0.00407 0.01262 0.01673 -3.12498 D17 3.07543 -0.00050 -0.01408 -0.02213 -0.03615 3.03928 D18 -0.05961 -0.00101 -0.01446 -0.00223 -0.01665 -0.07627 D19 -0.11991 0.00101 0.02013 -0.01806 0.00202 -0.11788 D20 3.02823 0.00050 0.01974 0.00184 0.02152 3.04976 D21 -3.13977 0.00022 -0.00043 -0.00845 -0.00890 3.13452 D22 0.00791 -0.00026 -0.00080 0.01009 0.00931 0.01723 D23 3.13613 0.00052 -0.00032 -0.00061 -0.00093 3.13520 D24 0.01806 -0.00044 -0.00263 0.00605 0.00342 0.02148 D25 -3.03308 0.00004 -0.00032 -0.00122 -0.00154 -3.03463 D26 -0.94976 -0.00001 -0.00050 -0.00114 -0.00164 -0.95140 D27 1.17217 0.00000 -0.00059 -0.00044 -0.00103 1.17114 D28 -0.96919 -0.00001 0.00012 -0.00112 -0.00100 -0.97019 D29 1.15471 0.00001 0.00003 -0.00105 -0.00103 1.15368 D30 -3.05176 0.00003 0.00016 -0.00152 -0.00136 -3.05313 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.259865 0.001800 NO RMS Displacement 0.047934 0.001200 NO Predicted change in Energy=-2.048680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018591 1.308108 -0.198693 2 6 0 0.846233 0.256978 -0.449337 3 6 0 -2.695793 1.331230 0.315190 4 6 0 -1.426351 1.732257 0.020284 5 1 0 0.485633 -0.769796 -0.552201 6 1 0 -3.515565 2.051224 0.377368 7 6 0 -3.116778 -0.065342 0.557898 8 6 0 2.300534 0.468185 -0.573660 9 8 0 -4.208060 -0.447742 0.916843 10 8 0 2.920698 1.504152 -0.667493 11 8 0 -2.078119 -0.950324 0.355482 12 8 0 2.924131 -0.760539 -0.610134 13 6 0 4.372417 -0.749956 -0.739739 14 1 0 4.664788 -0.178950 -1.627347 15 1 0 4.813433 -0.314164 0.162301 16 1 0 4.610153 -1.814468 -0.839143 17 6 0 -2.379186 -2.354648 0.575775 18 1 0 -1.398221 -2.829110 0.468360 19 1 0 -2.795809 -2.495165 1.578705 20 1 0 -3.086060 -2.695344 -0.187185 21 1 0 0.584991 2.271722 -0.146372 22 1 0 -1.386703 2.841948 -0.096914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361135 0.000000 3 C 2.762697 3.779480 0.000000 4 C 1.521746 2.749842 1.363553 0.000000 5 H 2.158884 1.093105 3.910007 3.200577 0.000000 6 H 3.657093 4.788324 1.092833 2.143377 4.983156 7 C 3.505614 4.101691 1.478698 2.525457 3.834833 8 C 2.460353 1.474807 5.147639 3.979990 2.197026 9 O 4.710840 5.282893 2.411158 3.646111 4.928749 10 O 2.946257 2.430317 5.704432 4.407029 3.333717 11 O 3.131105 3.264529 2.364030 2.780900 2.725675 12 O 3.590369 2.319237 6.067559 5.053529 2.439204 13 C 4.846046 3.678617 7.443373 6.353324 3.891356 14 H 5.083261 4.019839 7.760944 6.593131 4.355499 15 H 5.074702 4.054501 7.688900 6.568327 4.409985 16 H 5.589552 4.313922 8.037708 7.053882 4.264427 17 C 4.445775 4.274901 3.708618 4.233115 3.462842 18 H 4.423674 3.924752 4.360687 4.583409 2.971738 19 H 5.054194 4.995170 4.030853 4.709054 4.276158 20 H 5.066223 4.924212 4.076517 4.733004 4.074060 21 H 1.118972 2.054076 3.443996 2.089089 3.070081 22 H 2.082757 3.433989 2.041033 1.116567 4.093608 6 7 8 9 10 6 H 0.000000 7 C 2.161359 0.000000 8 C 6.102252 5.559887 0.000000 9 O 2.648663 1.210772 6.739609 0.000000 10 O 6.543432 6.357358 1.211047 7.559048 0.000000 11 O 3.328066 1.379485 4.695538 2.259285 5.662076 12 O 7.095834 6.191945 1.378393 7.300525 2.265420 13 C 8.444809 7.631553 2.409180 8.744152 2.682109 14 H 8.712677 8.083376 2.668096 9.234316 2.606914 15 H 8.661035 7.943970 2.732832 9.053978 2.752685 16 H 9.080240 8.044664 3.258116 9.094631 3.727862 17 C 4.554387 2.405262 5.584745 2.664095 6.672692 18 H 5.320629 3.255744 5.063472 3.710424 6.222570 19 H 4.757196 2.655016 6.275893 2.573802 7.329283 20 H 4.799282 2.733679 6.258808 2.743989 7.344903 21 H 4.139744 4.434067 2.525551 5.612419 2.513217 22 H 2.319966 3.445906 4.411095 4.450823 4.546314 11 12 13 14 15 11 O 0.000000 12 O 5.098131 0.000000 13 C 6.545920 1.454112 0.000000 14 H 7.070603 2.098298 1.095161 0.000000 15 H 6.923547 2.089347 1.094571 1.800893 0.000000 16 H 6.848857 2.001469 1.095255 1.816362 1.815248 17 C 1.453030 5.663280 7.063268 7.694477 7.487877 18 H 2.001209 4.911707 6.251611 6.940851 6.708448 19 H 2.097114 6.365349 7.733330 8.444178 8.041364 20 H 2.086990 6.328093 7.727789 8.275383 8.257975 21 H 4.210177 3.857623 4.881313 4.984358 4.966065 22 H 3.881243 5.641330 6.817805 6.934594 6.962035 16 17 18 19 20 16 H 0.000000 17 C 7.151548 0.000000 18 H 6.232144 1.094963 0.000000 19 H 7.820333 1.095075 1.815940 0.000000 20 H 7.773846 1.094465 1.815609 1.800746 0.000000 21 H 5.777439 5.541763 5.507223 6.093350 6.176570 22 H 7.628591 5.333118 5.699173 5.768714 5.792889 21 22 21 H 0.000000 22 H 2.053091 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269701 1.272890 0.017038 2 6 0 -1.063056 0.181121 0.194002 3 6 0 2.486053 1.468607 0.018870 4 6 0 1.161168 1.790478 0.037702 5 1 0 -0.665762 -0.805516 0.446156 6 1 0 3.256111 2.243328 0.052073 7 6 0 3.031841 0.095044 -0.025716 8 6 0 -2.524437 0.288307 0.026870 9 8 0 4.193370 -0.226345 -0.142032 10 8 0 -3.214292 1.277699 -0.081938 11 8 0 2.030737 -0.850938 0.051021 12 8 0 -3.065779 -0.979178 0.046811 13 6 0 -4.509804 -1.070729 -0.097590 14 1 0 -5.002097 -0.464238 0.670000 15 1 0 -4.795658 -0.732947 -1.098727 16 1 0 -4.695521 -2.140988 0.042552 17 6 0 2.455253 -2.239862 0.006624 18 1 0 1.503363 -2.779600 -0.032506 19 1 0 3.064607 -2.416541 -0.885935 20 1 0 3.022283 -2.472226 0.913452 21 1 0 -0.874336 2.184402 -0.218887 22 1 0 1.030812 2.899287 0.054120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9300719 0.3662408 0.3095902 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 396.1342506446 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000590 0.000040 0.000320 Ang= 0.08 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) = -0.192036258667 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003749339 0.001845237 0.004181014 2 6 -0.044088178 0.011399051 0.009229638 3 6 0.045330168 -0.015555594 -0.010167206 4 6 0.001225734 -0.001303214 -0.003844529 5 1 -0.000119484 -0.000441385 0.000233852 6 1 0.000620569 0.000252447 0.000973507 7 6 0.000003234 0.001443863 0.003093091 8 6 0.000516001 0.000415301 -0.003669178 9 8 0.000387394 0.000130550 -0.001267998 10 8 0.000156857 -0.000174569 0.001378133 11 8 0.000250934 0.000313437 -0.000993340 12 8 0.000128806 0.000123858 0.000453509 13 6 -0.000246553 0.000326911 0.000185559 14 1 -0.000270291 -0.000048356 0.000069191 15 1 -0.000151284 -0.000031366 -0.000041164 16 1 -0.000225935 0.000067177 -0.000007126 17 6 0.000031213 -0.000403056 -0.000130324 18 1 -0.000052712 0.000111969 0.000051234 19 1 -0.000042046 0.000016065 0.000062248 20 1 -0.000037554 -0.000018611 0.000033739 21 1 0.000783956 0.000761872 0.001534060 22 1 -0.000451491 0.000768411 -0.001357911 ------------------------------------------------------------------- Cartesian Forces: Max 0.045330168 RMS 0.008394691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040854194 RMS 0.004920519 Search for a local minimum. Step number 27 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -2.58D-04 DEPred=-2.05D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 9.3138D-01 5.0353D-01 Trust test= 1.26D+00 RLast= 1.68D-01 DXMaxT set to 5.54D-01 ITU= 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 ITU= 0 0 1 1 0 1 0 Eigenvalues --- 0.00055 0.00375 0.00698 0.00978 0.00993 Eigenvalues --- 0.01128 0.01532 0.01877 0.01938 0.02024 Eigenvalues --- 0.02365 0.02566 0.02804 0.04300 0.06855 Eigenvalues --- 0.10242 0.10254 0.10904 0.10918 0.11722 Eigenvalues --- 0.13942 0.15754 0.15998 0.16004 0.16006 Eigenvalues --- 0.16013 0.16019 0.16090 0.16343 0.19177 Eigenvalues --- 0.20794 0.21357 0.23618 0.24444 0.24963 Eigenvalues --- 0.25002 0.25076 0.25249 0.27637 0.31359 Eigenvalues --- 0.32174 0.33248 0.34164 0.34175 0.34285 Eigenvalues --- 0.34315 0.34338 0.34358 0.35029 0.37437 Eigenvalues --- 0.37747 0.38627 0.41231 0.49432 0.50378 Eigenvalues --- 0.53813 0.77296 0.99787 1.025451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.70024137D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.69529 0.00000 0.00000 0.09104 0.21368 Iteration 1 RMS(Cart)= 0.15277485 RMS(Int)= 0.10063161 Iteration 2 RMS(Cart)= 0.12177537 RMS(Int)= 0.04135713 Iteration 3 RMS(Cart)= 0.10173427 RMS(Int)= 0.00539268 Iteration 4 RMS(Cart)= 0.00703377 RMS(Int)= 0.00240850 Iteration 5 RMS(Cart)= 0.00007755 RMS(Int)= 0.00240845 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00240845 Iteration 1 RMS(Cart)= 0.00392913 RMS(Int)= 0.00042254 Iteration 2 RMS(Cart)= 0.00069449 RMS(Int)= 0.00045219 Iteration 3 RMS(Cart)= 0.00012256 RMS(Int)= 0.00046308 Iteration 4 RMS(Cart)= 0.00002162 RMS(Int)= 0.00046516 Iteration 5 RMS(Cart)= 0.00000381 RMS(Int)= 0.00046553 Iteration 6 RMS(Cart)= 0.00000067 RMS(Int)= 0.00046560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57217 -0.00360 0.00141 -0.03168 -0.03967 2.53250 R2 2.87568 -0.01002 -0.00477 0.02986 0.01410 2.88978 R3 2.11455 0.00112 0.00270 -0.02803 -0.02533 2.08922 R4 7.14218 -0.04085 0.00000 0.00000 0.00000 7.14218 R5 2.06567 0.00043 -0.00008 0.00381 0.00373 2.06940 R6 2.78698 0.00014 -0.00001 -0.00133 -0.00134 2.78565 R7 2.57674 -0.00704 0.00123 -0.00421 -0.01250 2.56424 R8 2.06515 -0.00024 -0.00033 -0.00327 -0.00359 2.06156 R9 2.79433 -0.00152 -0.00197 0.01531 0.01335 2.80768 R10 2.11001 0.00089 0.00228 -0.01460 -0.01232 2.09769 R11 2.28803 -0.00077 -0.00087 0.00943 0.00856 2.29659 R12 2.60685 0.00024 0.00137 -0.01588 -0.01450 2.59235 R13 2.28855 -0.00018 -0.00005 -0.00282 -0.00287 2.28568 R14 2.60478 -0.00075 -0.00022 0.00270 0.00248 2.60727 R15 2.74583 0.00031 0.00025 -0.00139 -0.00114 2.74469 R16 2.74787 -0.00091 -0.00009 0.00545 0.00535 2.75323 R17 2.06955 -0.00015 -0.00018 0.00222 0.00204 2.07159 R18 2.06844 -0.00011 -0.00009 0.00135 0.00126 2.06970 R19 2.06973 -0.00011 -0.00003 0.00133 0.00131 2.07104 R20 2.06918 -0.00010 -0.00039 0.00319 0.00280 2.07198 R21 2.06939 0.00007 0.00010 -0.00091 -0.00081 2.06858 R22 2.06824 0.00001 0.00000 -0.00021 -0.00021 2.06803 A1 2.53065 -0.00768 0.00212 -0.02511 -0.03309 2.49756 A2 1.94535 0.00379 -0.00325 0.03123 0.03259 1.97793 A3 1.80686 0.00388 0.00122 -0.00732 -0.00150 1.80536 A4 2.14376 0.00022 -0.00035 -0.01037 -0.01133 2.13243 A5 2.09963 -0.00046 -0.00152 0.02848 0.02636 2.12599 A6 2.03967 0.00025 0.00175 -0.01931 -0.01816 2.02151 A7 2.11402 -0.00037 -0.00324 0.03124 0.02804 2.14206 A8 2.18746 -0.00002 0.00086 -0.01471 -0.01381 2.17365 A9 1.98159 0.00040 0.00228 -0.01645 -0.01413 1.96747 A10 2.55556 -0.00779 0.00185 -0.01562 -0.02378 2.53178 A11 1.80101 0.00415 0.00234 -0.01885 -0.01219 1.78882 A12 1.92629 0.00364 -0.00414 0.03309 0.03327 1.95956 A13 2.21875 0.00034 0.00241 -0.02776 -0.02612 2.19263 A14 1.94707 -0.00060 -0.00193 0.02516 0.02243 1.96950 A15 2.11707 0.00030 -0.00051 0.00043 -0.00091 2.11617 A16 2.25752 0.00044 0.00117 -0.01044 -0.00970 2.24782 A17 1.89725 -0.00049 -0.00117 0.00559 0.00397 1.90123 A18 2.12801 0.00009 0.00007 0.00283 0.00245 2.13046 A19 2.02837 0.00002 -0.00049 0.00192 0.00142 2.02980 A20 2.03361 -0.00082 -0.00025 0.00586 0.00561 2.03922 A21 1.91977 -0.00031 -0.00026 0.00553 0.00526 1.92503 A22 1.90789 -0.00006 -0.00023 0.00449 0.00424 1.91213 A23 1.78975 -0.00025 -0.00021 0.00335 0.00313 1.79288 A24 1.93133 0.00021 0.00041 -0.00587 -0.00547 1.92586 A25 1.95546 0.00018 -0.00015 -0.00075 -0.00092 1.95455 A26 1.95444 0.00019 0.00037 -0.00555 -0.00519 1.94925 A27 1.79086 -0.00010 0.00007 -0.00013 -0.00006 1.79079 A28 1.91952 -0.00005 -0.00005 -0.00065 -0.00070 1.91882 A29 1.90603 0.00008 -0.00028 0.00079 0.00051 1.90654 A30 1.95529 0.00002 0.00019 -0.00067 -0.00048 1.95480 A31 1.95557 0.00007 0.00041 -0.00339 -0.00299 1.95258 A32 1.93134 -0.00002 -0.00033 0.00378 0.00345 1.93479 D1 -0.01923 -0.00020 0.00671 -0.03685 -0.03004 -0.04927 D2 3.13944 -0.00065 -0.00705 0.05011 0.04316 -3.10059 D3 -3.12599 -0.00022 0.00056 0.02544 0.02590 -3.10009 D4 0.03268 -0.00067 -0.01320 0.11240 0.09911 0.13178 D5 0.29406 0.00105 -0.05126 0.68142 0.62844 0.92250 D6 -2.88106 0.00099 -0.04795 0.61055 0.56199 -2.31907 D7 -2.88088 0.00108 -0.04539 0.62227 0.57610 -2.30478 D8 0.22719 0.00102 -0.04208 0.55140 0.50964 0.73683 D9 -0.19655 0.00117 0.10915 -0.63573 -0.52646 -0.72301 D10 2.97563 -0.00024 0.09417 -0.55917 -0.46506 2.51057 D11 2.96113 0.00074 0.09614 -0.55387 -0.45767 2.50346 D12 -0.14988 -0.00067 0.08116 -0.47732 -0.39627 -0.54615 D13 3.14007 -0.00074 -0.00618 -0.04405 -0.05036 3.08971 D14 0.03329 -0.00066 -0.00967 0.03014 0.02033 0.05362 D15 -0.01820 -0.00006 0.00759 -0.03878 -0.03105 -0.04925 D16 -3.12498 0.00002 0.00410 0.03541 0.03963 -3.08534 D17 3.03928 0.00036 0.00642 -0.13171 -0.12491 2.91437 D18 -0.07627 -0.00106 -0.00922 -0.03599 -0.04530 -0.12157 D19 -0.11788 0.00100 0.01936 -0.12639 -0.10694 -0.22482 D20 3.04976 -0.00043 0.00372 -0.03067 -0.02733 3.02242 D21 3.13452 0.00066 0.00708 -0.04502 -0.03836 3.09616 D22 0.01723 -0.00067 -0.00746 0.04481 0.03777 0.05500 D23 3.13520 0.00071 0.00639 -0.02608 -0.01985 3.11536 D24 0.02148 -0.00058 -0.00724 0.04395 0.03687 0.05835 D25 -3.03463 0.00006 0.00224 -0.01670 -0.01446 -3.04909 D26 -0.95140 0.00000 0.00247 -0.01786 -0.01538 -0.96678 D27 1.17114 0.00000 0.00186 -0.01308 -0.01122 1.15992 D28 -0.97019 -0.00001 0.00098 -0.01072 -0.00974 -0.97993 D29 1.15368 0.00000 0.00118 -0.01159 -0.01042 1.14327 D30 -3.05313 0.00006 0.00139 -0.01422 -0.01283 -3.06596 Item Value Threshold Converged? Maximum Force 0.003025 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 1.823218 0.001800 NO RMS Displacement 0.341420 0.001200 NO Predicted change in Energy=-1.068279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006143 1.394958 -0.250330 2 6 0 0.804421 0.538943 -0.887674 3 6 0 -2.706921 1.309410 0.279087 4 6 0 -1.475046 1.771532 -0.052892 5 1 0 0.419257 -0.270243 -1.517007 6 1 0 -3.579993 1.959131 0.354837 7 6 0 -3.020867 -0.111342 0.579736 8 6 0 2.265541 0.561696 -0.693815 9 8 0 -4.046593 -0.517073 1.089863 10 8 0 3.004363 1.515892 -0.612478 11 8 0 -1.963609 -0.952336 0.341400 12 8 0 2.741925 -0.732695 -0.728515 13 6 0 4.181349 -0.907874 -0.586888 14 1 0 4.711882 -0.330310 -1.352848 15 1 0 4.492724 -0.589556 0.413745 16 1 0 4.307975 -1.987549 -0.726049 17 6 0 -2.169599 -2.352957 0.666018 18 1 0 -1.179338 -2.788244 0.486858 19 1 0 -2.478212 -2.452376 1.711544 20 1 0 -2.926251 -2.771089 -0.004995 21 1 0 0.537388 2.178085 0.309636 22 1 0 -1.459292 2.874254 -0.179247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340143 0.000000 3 C 2.753508 3.779480 0.000000 4 C 1.529205 2.722519 1.356939 0.000000 5 H 2.135025 1.095077 3.936273 3.146564 0.000000 6 H 3.668368 4.773243 1.090931 2.152263 4.946505 7 C 3.470809 4.148372 1.485761 2.516942 4.031877 8 C 2.459990 1.474100 5.121620 3.983275 2.185985 9 O 4.666607 5.343983 2.405851 3.627183 5.176921 10 O 3.034620 2.422789 5.784141 4.521459 3.269743 11 O 3.113136 3.375874 2.381573 2.795285 3.097899 12 O 3.508196 2.322997 5.905537 4.950804 2.496070 13 C 4.790762 3.686109 7.287971 6.281654 3.927471 14 H 5.143136 4.029918 7.771135 6.662260 4.296183 15 H 4.961763 4.070723 7.447086 6.434810 4.519170 16 H 5.502661 4.322520 7.815945 6.930164 4.323989 17 C 4.423472 4.429654 3.721741 4.243895 3.975609 18 H 4.406701 4.110329 4.378064 4.601123 3.593231 19 H 4.976149 5.145834 4.031783 4.686254 4.855983 20 H 5.093444 5.064913 4.096252 4.769035 4.442165 21 H 1.105566 2.047350 3.358731 2.084851 3.056941 22 H 2.074852 3.328655 2.053140 1.110049 3.899540 6 7 8 9 10 6 H 0.000000 7 C 2.156399 0.000000 8 C 6.101046 5.479144 0.000000 9 O 2.624798 1.215303 6.647427 0.000000 10 O 6.669775 6.353948 1.209530 7.533053 0.000000 11 O 3.330093 1.371813 4.609737 2.255764 5.628746 12 O 6.956020 5.942001 1.379707 7.031143 2.266821 13 C 8.327364 7.339441 2.416897 8.406144 2.694549 14 H 8.770001 7.973597 2.685998 9.094647 2.621494 15 H 8.465698 7.530624 2.740879 8.566349 2.775115 16 H 8.886205 7.677054 3.266684 8.675174 3.739840 17 C 4.547543 2.399363 5.478577 2.659553 6.585774 18 H 5.321480 3.250487 4.948057 3.707153 6.102251 19 H 4.745100 2.656296 6.113393 2.567432 7.155897 20 H 4.788720 2.724907 6.207787 2.744898 7.342984 21 H 4.123447 4.239765 2.570241 5.374525 2.715651 22 H 2.370668 3.453745 4.414418 4.450378 4.685835 11 12 13 14 15 11 O 0.000000 12 O 4.830633 0.000000 13 C 6.214838 1.456945 0.000000 14 H 6.915170 2.105336 1.096239 0.000000 15 H 6.466923 2.095363 1.095238 1.798913 0.000000 16 H 6.445454 2.006783 1.095946 1.817268 1.813187 17 C 1.452428 5.356588 6.632690 7.451289 6.896360 18 H 2.001699 4.591156 5.781495 6.643225 6.083737 19 H 2.095765 6.013404 7.212353 8.098835 7.331326 20 H 2.086751 6.066856 7.370763 8.131125 7.744393 21 H 4.006936 3.796100 4.858534 5.146095 4.828598 22 H 3.894637 5.564350 6.803491 7.051947 6.912027 16 17 18 19 20 16 H 0.000000 17 C 6.635536 0.000000 18 H 5.676518 1.096445 0.000000 19 H 7.225667 1.094647 1.816518 0.000000 20 H 7.312173 1.094356 1.814916 1.802450 0.000000 21 H 5.713359 5.290097 5.257659 5.700909 6.048976 22 H 7.562902 5.342541 5.708410 5.743368 5.835428 21 22 21 H 0.000000 22 H 2.170343 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251069 1.351398 -0.008298 2 6 0 -1.119465 0.500886 0.556061 3 6 0 2.500558 1.447880 0.023982 4 6 0 1.199471 1.832604 0.045010 5 1 0 -0.822065 -0.198642 1.344355 6 1 0 3.326667 2.160125 0.043529 7 6 0 2.960855 0.036272 -0.030550 8 6 0 -2.506882 0.373648 0.074549 9 8 0 4.094073 -0.329987 -0.272694 10 8 0 -3.272575 1.244615 -0.269098 11 8 0 1.933524 -0.864114 0.095012 12 8 0 -2.895770 -0.946417 0.173482 13 6 0 -4.260114 -1.262119 -0.228499 14 1 0 -4.974142 -0.654458 0.339527 15 1 0 -4.376818 -1.082170 -1.302531 16 1 0 -4.343108 -2.327454 0.014958 17 6 0 2.292125 -2.267893 -0.006753 18 1 0 1.316359 -2.766988 0.024489 19 1 0 2.816796 -2.451760 -0.949708 20 1 0 2.918311 -2.542917 0.847570 21 1 0 -0.715773 2.018624 -0.757388 22 1 0 1.086888 2.936807 0.028578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7816763 0.3854150 0.3222326 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 397.1925144105 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.013256 0.000773 0.001105 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) = -0.194253725148 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9950 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 -0.022724060 0.009348127 0.018092450 2 6 -0.033385725 -0.009312263 0.003712466 3 6 0.042076736 -0.019705591 -0.011836850 4 6 0.008621110 0.001052166 -0.012243465 5 1 0.000811629 -0.000985497 -0.000596833 6 1 0.001264285 0.001945326 0.000800132 7 6 -0.005545403 0.006094453 0.012856008 8 6 0.004448076 0.003165970 -0.010747185 9 8 0.002978494 0.000576206 -0.006029581 10 8 0.000952663 -0.000218218 0.004405705 11 8 0.002554352 0.000565021 -0.004326497 12 8 0.001209528 0.000078486 0.001773405 13 6 -0.000827199 0.001312211 0.000461291 14 1 -0.001395934 -0.000206225 0.000124165 15 1 -0.000866693 0.000003671 -0.000351457 16 1 -0.000935780 0.000581805 -0.000250787 17 6 0.000415075 -0.001789148 -0.000437449 18 1 -0.000318454 0.000606578 0.000124588 19 1 -0.000238547 0.000017084 0.000214746 20 1 -0.000176701 -0.000072120 0.000209020 21 1 0.002916066 0.003154354 0.007283253 22 1 -0.001833518 0.003787604 -0.003237125 ------------------------------------------------------------------- Cartesian Forces: Max 0.042076736 RMS 0.008930463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035966745 RMS 0.005590059 Search for a local minimum. Step number 28 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -2.22D-03 DEPred=-1.07D-03 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.49D+00 DXNew= 9.3138D-01 4.4775D+00 Trust test= 2.08D+00 RLast= 1.49D+00 DXMaxT set to 9.31D-01 ITU= 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 ITU= 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00283 0.00695 0.00978 0.00993 Eigenvalues --- 0.01138 0.01566 0.01891 0.01932 0.02026 Eigenvalues --- 0.02350 0.02568 0.02895 0.04346 0.07381 Eigenvalues --- 0.10198 0.10245 0.10882 0.10916 0.11609 Eigenvalues --- 0.13947 0.15816 0.15999 0.16004 0.16008 Eigenvalues --- 0.16013 0.16019 0.16112 0.16458 0.19152 Eigenvalues --- 0.20920 0.21692 0.23631 0.24687 0.24945 Eigenvalues --- 0.25001 0.25048 0.25204 0.28141 0.31289 Eigenvalues --- 0.32264 0.33307 0.34162 0.34174 0.34285 Eigenvalues --- 0.34308 0.34338 0.34347 0.35582 0.37499 Eigenvalues --- 0.37765 0.38737 0.41392 0.49885 0.50604 Eigenvalues --- 0.54698 0.97489 1.01764 4.377461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45056858D-03 EMin= 4.89181031D-05 Quartic linear search produced a step of 0.78586. Iteration 1 RMS(Cart)= 0.17971114 RMS(Int)= 0.09618528 Iteration 2 RMS(Cart)= 0.12496608 RMS(Int)= 0.05104294 Iteration 3 RMS(Cart)= 0.13699202 RMS(Int)= 0.01213840 Iteration 4 RMS(Cart)= 0.02900277 RMS(Int)= 0.00420769 Iteration 5 RMS(Cart)= 0.00069795 RMS(Int)= 0.00419820 Iteration 6 RMS(Cart)= 0.00000619 RMS(Int)= 0.00419820 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00419820 Iteration 1 RMS(Cart)= 0.00571211 RMS(Int)= 0.00083572 Iteration 2 RMS(Cart)= 0.00115298 RMS(Int)= 0.00090038 Iteration 3 RMS(Cart)= 0.00023226 RMS(Int)= 0.00092764 Iteration 4 RMS(Cart)= 0.00004677 RMS(Int)= 0.00093362 Iteration 5 RMS(Cart)= 0.00000942 RMS(Int)= 0.00093485 Iteration 6 RMS(Cart)= 0.00000190 RMS(Int)= 0.00093509 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00093514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53250 0.01630 -0.03117 -0.01499 -0.06486 2.46764 R2 2.88978 -0.01729 0.01108 0.00776 -0.00143 2.88835 R3 2.08922 0.00736 -0.01991 -0.01250 -0.03241 2.05681 R4 7.14218 -0.03597 0.00000 0.00000 0.00000 7.14218 R5 2.06940 0.00079 0.00293 0.00173 0.00466 2.07405 R6 2.78565 0.00203 -0.00105 0.00039 -0.00066 2.78499 R7 2.56424 -0.00655 -0.00982 -0.00704 -0.03588 2.52836 R8 2.06156 0.00020 -0.00282 -0.00132 -0.00414 2.05742 R9 2.80768 -0.00514 0.01049 0.00560 0.01609 2.82377 R10 2.09769 0.00411 -0.00968 -0.00574 -0.01542 2.08226 R11 2.29659 -0.00524 0.00673 0.00354 0.01027 2.30686 R12 2.59235 0.00287 -0.01139 -0.00582 -0.01721 2.57515 R13 2.28568 0.00071 -0.00225 -0.00220 -0.00445 2.28123 R14 2.60727 -0.00268 0.00195 0.00120 0.00316 2.61042 R15 2.74469 0.00126 -0.00089 -0.00010 -0.00099 2.74370 R16 2.75323 -0.00418 0.00421 0.00192 0.00613 2.75936 R17 2.07159 -0.00087 0.00160 0.00058 0.00218 2.07378 R18 2.06970 -0.00057 0.00099 0.00040 0.00140 2.07110 R19 2.07104 -0.00065 0.00103 0.00060 0.00163 2.07267 R20 2.07198 -0.00055 0.00220 0.00097 0.00317 2.07515 R21 2.06858 0.00027 -0.00064 -0.00023 -0.00087 2.06772 R22 2.06803 0.00002 -0.00016 0.00000 -0.00016 2.06787 A1 2.49756 -0.00984 -0.02600 -0.01783 -0.05995 2.43761 A2 1.97793 0.00567 0.02561 0.01678 0.04930 2.02723 A3 1.80536 0.00412 -0.00118 -0.00030 0.00535 1.81071 A4 2.13243 0.00253 -0.00890 -0.00496 -0.01546 2.11697 A5 2.12599 -0.00257 0.02071 0.01277 0.03191 2.15789 A6 2.02151 0.00022 -0.01427 -0.01021 -0.02606 1.99545 A7 2.14206 -0.00301 0.02204 0.01088 0.03269 2.17475 A8 2.17365 0.00180 -0.01085 -0.00547 -0.01653 2.15712 A9 1.96747 0.00121 -0.01110 -0.00545 -0.01675 1.95072 A10 2.53178 -0.01159 -0.01869 -0.01303 -0.04734 2.48444 A11 1.78882 0.00721 -0.00958 -0.00396 -0.00754 1.78128 A12 1.95956 0.00431 0.02615 0.01505 0.04724 2.00680 A13 2.19263 0.00305 -0.02053 -0.01056 -0.03269 2.15994 A14 1.96950 -0.00411 0.01762 0.00922 0.02515 1.99464 A15 2.11617 0.00156 -0.00071 -0.00049 -0.00302 2.11314 A16 2.24782 0.00251 -0.00762 -0.00306 -0.01157 2.23625 A17 1.90123 -0.00176 0.00312 0.00028 0.00248 1.90371 A18 2.13046 -0.00041 0.00192 0.00204 0.00301 2.13347 A19 2.02980 0.00045 0.00112 0.00044 0.00156 2.03135 A20 2.03922 -0.00335 0.00441 0.00259 0.00700 2.04622 A21 1.92503 -0.00142 0.00413 0.00197 0.00608 1.93111 A22 1.91213 -0.00059 0.00334 0.00151 0.00483 1.91696 A23 1.79288 -0.00104 0.00246 0.00108 0.00352 1.79640 A24 1.92586 0.00108 -0.00430 -0.00189 -0.00621 1.91965 A25 1.95455 0.00078 -0.00072 -0.00049 -0.00124 1.95330 A26 1.94925 0.00097 -0.00408 -0.00183 -0.00592 1.94333 A27 1.79079 -0.00060 -0.00005 -0.00007 -0.00011 1.79068 A28 1.91882 -0.00008 -0.00055 -0.00001 -0.00056 1.91826 A29 1.90654 0.00033 0.00040 -0.00008 0.00032 1.90686 A30 1.95480 0.00018 -0.00038 0.00010 -0.00028 1.95452 A31 1.95258 0.00033 -0.00235 -0.00135 -0.00370 1.94888 A32 1.93479 -0.00018 0.00271 0.00130 0.00401 1.93880 D1 -0.04927 -0.00077 -0.02361 -0.01996 -0.04343 -0.09270 D2 -3.10059 -0.00325 0.03392 0.01373 0.04784 -3.05274 D3 -3.10009 -0.00035 0.02035 0.00554 0.02569 -3.07440 D4 0.13178 -0.00283 0.07788 0.03923 0.11697 0.24875 D5 0.92250 0.00271 0.49387 0.20485 0.69408 1.61658 D6 -2.31907 0.00253 0.44165 0.17411 0.61412 -1.70495 D7 -2.30478 0.00244 0.45273 0.18142 0.63210 -1.67268 D8 0.73683 0.00226 0.40051 0.15067 0.55214 1.28898 D9 -0.72301 0.00410 -0.41372 0.07470 -0.33867 -1.06168 D10 2.51057 -0.00017 -0.36547 0.08375 -0.28177 2.22880 D11 2.50346 0.00165 -0.35966 0.10621 -0.25340 2.25006 D12 -0.54615 -0.00262 -0.31141 0.11526 -0.19650 -0.74265 D13 3.08971 -0.00105 -0.03957 -0.03810 -0.07802 3.01169 D14 0.05362 -0.00084 0.01597 -0.00490 0.01078 0.06440 D15 -0.04925 -0.00050 -0.02440 -0.01625 -0.04036 -0.08962 D16 -3.08534 -0.00030 0.03115 0.01695 0.04844 -3.03691 D17 2.91437 0.00240 -0.09816 -0.03855 -0.13582 2.77856 D18 -0.12157 -0.00293 -0.03560 -0.01895 -0.05472 -0.17629 D19 -0.22482 0.00290 -0.08404 -0.01864 -0.10251 -0.32733 D20 3.02242 -0.00243 -0.02148 0.00095 -0.02142 3.00101 D21 3.09616 0.00268 -0.03014 -0.00838 -0.03932 3.05684 D22 0.05500 -0.00251 0.02968 0.01098 0.04146 0.09646 D23 3.11536 0.00211 -0.01560 0.00052 -0.01537 3.09998 D24 0.05835 -0.00201 0.02897 0.00916 0.03844 0.09679 D25 -3.04909 0.00017 -0.01137 -0.00054 -0.01190 -3.06099 D26 -0.96678 0.00003 -0.01209 -0.00046 -0.01255 -0.97933 D27 1.15992 -0.00004 -0.00882 0.00109 -0.00773 1.15218 D28 -0.97993 -0.00006 -0.00766 -0.00151 -0.00916 -0.98909 D29 1.14327 -0.00002 -0.00818 -0.00161 -0.00979 1.13348 D30 -3.06596 0.00028 -0.01009 -0.00246 -0.01256 -3.07852 Item Value Threshold Converged? Maximum Force 0.022762 0.000450 NO RMS Force 0.003564 0.000300 NO Maximum Displacement 1.582650 0.001800 NO RMS Displacement 0.383081 0.001200 NO Predicted change in Energy=-3.071200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035623 1.427937 -0.220065 2 6 0 0.879248 0.948591 -1.019066 3 6 0 -2.727379 1.243941 0.071566 4 6 0 -1.527914 1.758415 -0.222911 5 1 0 0.622700 0.567259 -2.015743 6 1 0 -3.660518 1.804715 0.059643 7 6 0 -2.936166 -0.170110 0.507143 8 6 0 2.263961 0.668291 -0.599606 9 8 0 -3.922393 -0.553829 1.115678 10 8 0 3.084081 1.443211 -0.170454 11 8 0 -1.837012 -0.964925 0.376359 12 8 0 2.586836 -0.629259 -0.946476 13 6 0 3.945787 -1.079505 -0.658929 14 1 0 4.681101 -0.422309 -1.140261 15 1 0 4.110633 -1.096024 0.424454 16 1 0 3.963322 -2.091751 -1.080882 17 6 0 -1.955310 -2.318900 0.887029 18 1 0 -0.941440 -2.716968 0.747452 19 1 0 -2.244461 -2.295249 1.942055 20 1 0 -2.690251 -2.866973 0.289610 21 1 0 0.319327 1.842693 0.721548 22 1 0 -1.523571 2.841009 -0.428158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.305820 0.000000 3 C 2.713753 3.779480 0.000000 4 C 1.528450 2.661600 1.337952 0.000000 5 H 2.097288 1.097541 4.004720 3.042736 0.000000 6 H 3.655142 4.744053 1.088742 2.151739 4.917772 7 C 3.390536 4.258896 1.494276 2.497071 4.424273 8 C 2.451366 1.473751 5.069055 3.963406 2.170112 9 O 4.562739 5.465360 2.397958 3.587732 5.632096 10 O 3.120135 2.413727 5.819909 4.623051 3.198559 11 O 3.053934 3.603724 2.400987 2.805575 3.757649 12 O 3.411308 2.326099 5.725921 4.812038 2.536300 13 C 4.725621 3.694122 7.103743 6.181045 3.949137 14 H 5.149530 4.043284 7.689635 6.644469 4.268060 15 H 4.896654 4.087304 7.235909 6.352962 4.570202 16 H 5.396366 4.331167 7.564420 6.761181 4.370818 17 C 4.353119 4.726989 3.735627 4.247251 4.837576 18 H 4.351647 4.457781 4.397181 4.616775 4.568142 19 H 4.838992 5.389648 4.032097 4.651098 5.663809 20 H 5.074748 5.386324 4.116859 4.796657 5.299457 21 H 1.088415 2.035354 3.172286 2.076392 3.035050 22 H 2.062538 3.115118 2.061433 1.101886 3.506685 6 7 8 9 10 6 H 0.000000 7 C 2.150553 0.000000 8 C 6.068403 5.382298 0.000000 9 O 2.597406 1.220737 6.535040 0.000000 10 O 6.758198 6.269395 1.207174 7.398174 0.000000 11 O 3.331124 1.362708 4.520828 2.250424 5.505931 12 O 6.779819 5.729518 1.381377 6.828487 2.268169 13 C 8.166453 7.039034 2.426284 8.082935 2.710211 14 H 8.716767 7.797455 2.706342 8.895318 2.640296 15 H 8.302901 7.107850 2.751673 8.080921 2.802756 16 H 8.637487 7.336038 3.276780 8.329141 3.754716 17 C 4.538337 2.392423 5.379186 2.652767 6.377085 18 H 5.320910 3.243943 4.852745 3.701466 5.861267 19 H 4.728467 2.655870 5.963931 2.555563 6.843401 20 H 4.776920 2.716774 6.150854 2.747944 7.220266 21 H 4.034691 3.833482 2.627978 4.887826 2.932425 22 H 2.424541 3.455004 4.369839 4.434264 4.821898 11 12 13 14 15 11 O 0.000000 12 O 4.629579 0.000000 13 C 5.875859 1.460189 0.000000 14 H 6.714192 2.113369 1.097395 0.000000 15 H 5.949285 2.102207 1.095977 1.796569 0.000000 16 H 6.085817 2.012873 1.096810 1.818177 1.810858 17 C 1.451905 5.181479 6.224872 7.193672 6.205245 18 H 2.002353 4.435837 5.342675 6.359394 5.315564 19 H 2.094560 5.870312 6.823659 7.808457 6.642927 20 H 2.086463 5.863695 6.937706 7.896692 7.028973 21 H 3.556920 3.746258 4.857589 5.255629 4.806072 22 H 3.902644 5.404337 6.733317 7.046580 6.926141 16 17 18 19 20 16 H 0.000000 17 C 6.241352 0.000000 18 H 5.271659 1.098123 0.000000 19 H 6.907686 1.094188 1.817358 0.000000 20 H 6.837342 1.094272 1.813963 1.804486 0.000000 21 H 5.657499 4.745547 4.730826 5.018487 5.605808 22 H 7.407034 5.342357 5.710696 5.702521 5.870041 21 22 21 H 0.000000 22 H 2.390550 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206807 1.367828 -0.098255 2 6 0 -1.233519 0.930821 0.580018 3 6 0 2.492933 1.413203 0.173403 4 6 0 1.226735 1.843797 0.135342 5 1 0 -1.164725 0.739808 1.658618 6 1 0 3.363495 2.060263 0.267178 7 6 0 2.881970 -0.023476 0.041258 8 6 0 -2.478864 0.449142 -0.043716 9 8 0 3.996578 -0.396862 -0.288034 10 8 0 -3.241947 1.059493 -0.752549 11 8 0 1.835429 -0.894641 0.094144 12 8 0 -2.779070 -0.803151 0.456125 13 6 0 -4.015298 -1.428292 -0.005492 14 1 0 -4.876941 -0.781028 0.201620 15 1 0 -3.949920 -1.632495 -1.080291 16 1 0 -4.052255 -2.357600 0.575897 17 6 0 2.147739 -2.293338 -0.138532 18 1 0 1.156006 -2.764792 -0.130212 19 1 0 2.647575 -2.407689 -1.105143 20 1 0 2.777528 -2.662880 0.676474 21 1 0 -0.385311 1.590427 -1.148603 22 1 0 1.107288 2.939164 0.142824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6683693 0.4050780 0.3373875 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 398.7807884736 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.030190 0.001964 0.001362 Ang= 3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195380393749 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9950 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 -0.058120700 0.016898376 0.040752285 2 6 -0.004804469 -0.031620025 -0.031914252 3 6 0.026815031 -0.029524556 -0.003590843 4 6 0.027778250 0.013288418 -0.014385683 5 1 0.002233494 -0.000790717 -0.002935077 6 1 0.000482076 0.003653911 -0.000712232 7 6 -0.014160699 0.012440256 0.022006789 8 6 0.010697505 0.008329355 -0.012788701 9 8 0.005841590 0.000021694 -0.011330752 10 8 0.002367869 -0.001435481 0.007189286 11 8 0.006373742 -0.000416975 -0.007739036 12 8 0.001974783 -0.001400799 0.003656082 13 6 -0.001371949 0.002288483 0.001130977 14 1 -0.002647446 -0.000013378 -0.000273935 15 1 -0.001549955 0.000528683 -0.000846904 16 1 -0.001458974 0.001527793 -0.000394577 17 6 0.001315485 -0.003342204 -0.000302343 18 1 -0.000878353 0.001060194 0.000017261 19 1 -0.000519872 0.000023905 0.000393241 20 1 -0.000348865 -0.000102218 0.000363012 21 1 0.003618261 0.000849850 0.017156493 22 1 -0.003636802 0.007735433 -0.005451093 ------------------------------------------------------------------- Cartesian Forces: Max 0.058120700 RMS 0.013557742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.053353217 RMS 0.008954591 Search for a local minimum. Step number 29 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -1.13D-03 DEPred=-3.07D-03 R= 3.67D-01 Trust test= 3.67D-01 RLast= 1.40D+00 DXMaxT set to 9.31D-01 ITU= 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 ITU= 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00409 0.00690 0.00978 0.00993 Eigenvalues --- 0.01137 0.01575 0.01891 0.01921 0.02028 Eigenvalues --- 0.02357 0.02565 0.02910 0.04408 0.07405 Eigenvalues --- 0.10141 0.10235 0.10843 0.10922 0.11490 Eigenvalues --- 0.13881 0.15768 0.15996 0.16003 0.16009 Eigenvalues --- 0.16012 0.16017 0.16092 0.16430 0.19466 Eigenvalues --- 0.20994 0.21696 0.23576 0.24629 0.24875 Eigenvalues --- 0.24974 0.25022 0.25151 0.28300 0.31113 Eigenvalues --- 0.32259 0.32938 0.34162 0.34173 0.34285 Eigenvalues --- 0.34305 0.34338 0.34342 0.35540 0.37512 Eigenvalues --- 0.37756 0.38726 0.41647 0.49939 0.50586 Eigenvalues --- 0.55199 0.97655 1.01758 4.459761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54128317D-03 EMin= 6.96899647D-04 Quartic linear search produced a step of -0.28719. Iteration 1 RMS(Cart)= 0.08613165 RMS(Int)= 0.00353949 Iteration 2 RMS(Cart)= 0.00519153 RMS(Int)= 0.00058507 Iteration 3 RMS(Cart)= 0.00001963 RMS(Int)= 0.00058502 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058502 Iteration 1 RMS(Cart)= 0.00082253 RMS(Int)= 0.00011249 Iteration 2 RMS(Cart)= 0.00016047 RMS(Int)= 0.00012100 Iteration 3 RMS(Cart)= 0.00003131 RMS(Int)= 0.00012447 Iteration 4 RMS(Cart)= 0.00000611 RMS(Int)= 0.00012521 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00012535 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46764 0.05335 0.01863 0.00792 0.02905 2.49669 R2 2.88835 -0.02674 0.00041 0.00126 0.00443 2.89278 R3 2.05681 0.01635 0.00931 -0.00498 0.00433 2.06113 R4 7.14218 -0.02117 0.00000 0.00000 0.00000 7.14218 R5 2.07405 0.00242 -0.00134 0.00174 0.00040 2.07445 R6 2.78499 0.00500 0.00019 -0.00314 -0.00295 2.78204 R7 2.52836 0.00251 0.01030 0.00912 0.02197 2.55033 R8 2.05742 0.00148 0.00119 -0.00072 0.00046 2.05789 R9 2.82377 -0.00784 -0.00462 0.00236 -0.00226 2.82151 R10 2.08226 0.00860 0.00443 -0.00338 0.00104 2.08331 R11 2.30686 -0.01037 -0.00295 0.00175 -0.00120 2.30566 R12 2.57515 0.00711 0.00494 -0.00132 0.00362 2.57877 R13 2.28123 0.00324 0.00128 0.00052 0.00179 2.28302 R14 2.61042 -0.00476 -0.00091 0.00032 -0.00058 2.60984 R15 2.74370 0.00240 0.00028 0.00037 0.00065 2.74435 R16 2.75936 -0.00795 -0.00176 0.00049 -0.00127 2.75809 R17 2.07378 -0.00166 -0.00063 0.00043 -0.00019 2.07358 R18 2.07110 -0.00108 -0.00040 0.00022 -0.00018 2.07091 R19 2.07267 -0.00128 -0.00047 0.00008 -0.00039 2.07228 R20 2.07515 -0.00120 -0.00091 0.00029 -0.00062 2.07453 R21 2.06772 0.00052 0.00025 -0.00008 0.00017 2.06788 R22 2.06787 0.00009 0.00005 0.00002 0.00007 2.06794 A1 2.43761 -0.01987 0.01722 -0.02451 -0.00499 2.43261 A2 2.02723 0.01086 -0.01416 0.00594 -0.00924 2.01799 A3 1.81071 0.00889 -0.00154 0.01933 0.01678 1.82749 A4 2.11697 0.00477 0.00444 -0.00503 -0.00033 2.11664 A5 2.15789 -0.00369 -0.00916 0.00434 -0.00456 2.15333 A6 1.99545 -0.00040 0.00748 -0.00066 0.00708 2.00254 A7 2.17475 -0.00548 -0.00939 0.00519 -0.00414 2.17061 A8 2.15712 0.00388 0.00475 -0.00394 0.00086 2.15797 A9 1.95072 0.00161 0.00481 -0.00166 0.00320 1.95392 A10 2.48444 -0.02322 0.01360 -0.02278 -0.00693 2.47751 A11 1.78128 0.01499 0.00217 0.01450 0.01578 1.79706 A12 2.00680 0.00807 -0.01357 0.00880 -0.00566 2.00115 A13 2.15994 0.00628 0.00939 -0.00608 0.00356 2.16350 A14 1.99464 -0.00763 -0.00722 0.00369 -0.00327 1.99137 A15 2.11314 0.00282 0.00087 0.00005 0.00121 2.11435 A16 2.23625 0.00540 0.00332 -0.00020 0.00325 2.23950 A17 1.90371 -0.00319 -0.00071 -0.00109 -0.00167 1.90203 A18 2.13347 -0.00130 -0.00087 0.00035 -0.00039 2.13308 A19 2.03135 0.00078 -0.00045 0.00007 -0.00037 2.03098 A20 2.04622 -0.00621 -0.00201 0.00007 -0.00194 2.04428 A21 1.93111 -0.00261 -0.00175 0.00102 -0.00073 1.93038 A22 1.91696 -0.00126 -0.00139 0.00086 -0.00053 1.91643 A23 1.79640 -0.00188 -0.00101 -0.00004 -0.00105 1.79535 A24 1.91965 0.00206 0.00178 -0.00084 0.00094 1.92059 A25 1.95330 0.00143 0.00036 -0.00011 0.00026 1.95356 A26 1.94333 0.00189 0.00170 -0.00077 0.00093 1.94426 A27 1.79068 -0.00096 0.00003 0.00143 0.00146 1.79214 A28 1.91826 -0.00008 0.00016 -0.00059 -0.00043 1.91783 A29 1.90686 0.00048 -0.00009 -0.00053 -0.00062 1.90624 A30 1.95452 0.00041 0.00008 0.00008 0.00016 1.95468 A31 1.94888 0.00051 0.00106 -0.00072 0.00034 1.94922 A32 1.93880 -0.00039 -0.00115 0.00035 -0.00080 1.93800 D1 -0.09270 -0.00078 0.01247 0.00278 0.01520 -0.07750 D2 -3.05274 -0.00548 -0.01374 0.01226 -0.00151 -3.05426 D3 -3.07440 -0.00118 -0.00738 -0.00773 -0.01507 -3.08947 D4 0.24875 -0.00589 -0.03359 0.00176 -0.03178 0.21696 D5 1.61658 0.00047 -0.19933 0.09606 -0.10261 1.51397 D6 -1.70495 0.00186 -0.17637 0.10318 -0.07298 -1.77793 D7 -1.67268 0.00131 -0.18153 0.10548 -0.07574 -1.74842 D8 1.28898 0.00271 -0.15857 0.11260 -0.04611 1.24287 D9 -1.06168 0.00650 0.09726 -0.14739 -0.05016 -1.11185 D10 2.22880 -0.00020 0.08092 -0.14027 -0.05933 2.16947 D11 2.25006 0.00156 0.07277 -0.13803 -0.06528 2.18478 D12 -0.74265 -0.00513 0.05643 -0.13091 -0.07444 -0.81709 D13 3.01169 0.00039 0.02241 -0.00315 0.01934 3.03103 D14 0.06440 -0.00100 -0.00310 -0.01065 -0.01369 0.05071 D15 -0.08962 -0.00016 0.01159 0.01075 0.02229 -0.06733 D16 -3.03691 -0.00155 -0.01391 0.00324 -0.01075 -3.04766 D17 2.77856 0.00475 0.03900 -0.02130 0.01754 2.79610 D18 -0.17629 -0.00423 0.01572 -0.00740 0.00832 -0.16797 D19 -0.32733 0.00442 0.02944 -0.00913 0.02030 -0.30703 D20 3.00101 -0.00456 0.00615 0.00477 0.01109 3.01209 D21 3.05684 0.00490 0.01129 -0.00459 0.00683 3.06367 D22 0.09646 -0.00427 -0.01191 0.00964 -0.00240 0.09406 D23 3.09998 0.00340 0.00442 -0.00396 0.00050 3.10048 D24 0.09679 -0.00352 -0.01104 0.00270 -0.00838 0.08841 D25 -3.06099 0.00018 0.00342 -0.00416 -0.00075 -3.06174 D26 -0.97933 0.00010 0.00360 -0.00357 0.00004 -0.97929 D27 1.15218 -0.00012 0.00222 -0.00384 -0.00162 1.15056 D28 -0.98909 -0.00012 0.00263 -0.00236 0.00027 -0.98881 D29 1.13348 -0.00008 0.00281 -0.00218 0.00063 1.13411 D30 -3.07852 0.00052 0.00361 -0.00270 0.00091 -3.07761 Item Value Threshold Converged? Maximum Force 0.058018 0.000450 NO RMS Force 0.008625 0.000300 NO Maximum Displacement 0.335879 0.001800 NO RMS Displacement 0.086627 0.001200 NO Predicted change in Energy=-1.108129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034244 1.461002 -0.214523 2 6 0 0.857062 0.931242 -1.033347 3 6 0 -2.730250 1.252946 0.112153 4 6 0 -1.528335 1.792465 -0.180549 5 1 0 0.560931 0.510740 -2.003163 6 1 0 -3.666916 1.808294 0.123893 7 6 0 -2.921753 -0.172947 0.511458 8 6 0 2.255571 0.674517 -0.651759 9 8 0 -3.905262 -0.589330 1.101360 10 8 0 3.106393 1.474403 -0.342166 11 8 0 -1.809262 -0.948426 0.359145 12 8 0 2.542314 -0.659180 -0.867126 13 6 0 3.907256 -1.098781 -0.595318 14 1 0 4.625839 -0.511711 -1.181014 15 1 0 4.123585 -0.998421 0.474299 16 1 0 3.890722 -2.151166 -0.903142 17 6 0 -1.910049 -2.319742 0.826439 18 1 0 -0.891168 -2.700487 0.677883 19 1 0 -2.202902 -2.333099 1.880717 20 1 0 -2.636640 -2.857888 0.210019 21 1 0 0.366985 1.896851 0.701276 22 1 0 -1.544918 2.878974 -0.366549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321191 0.000000 3 C 2.723683 3.779480 0.000000 4 C 1.530794 2.675647 1.349576 0.000000 5 H 2.111034 1.097751 3.982123 3.054468 0.000000 6 H 3.664893 4.751295 1.088987 2.160200 4.907413 7 C 3.396255 4.229078 1.493080 2.506658 4.349694 8 C 2.460282 1.472191 5.077062 3.973638 2.173688 9 O 4.573859 5.435884 2.398575 3.600836 5.549333 10 O 3.143258 2.415004 5.858484 4.648439 3.188562 11 O 3.047150 3.547037 2.399012 2.807610 3.650683 12 O 3.399958 2.323176 5.693429 4.801264 2.566159 13 C 4.715178 3.690060 7.077260 6.170655 3.971205 14 H 5.151900 4.038267 7.674525 6.647106 4.271394 15 H 4.879628 4.082495 7.223216 6.337355 4.594332 16 H 5.378411 4.326810 7.513725 6.740960 4.402647 17 C 4.346984 4.656673 3.734573 4.250881 4.703618 18 H 4.341509 4.378821 4.396806 4.618388 4.428158 19 H 4.846474 5.339576 4.033067 4.660916 5.550741 20 H 5.060189 5.301832 4.113064 4.796527 5.144929 21 H 1.090705 2.044870 3.217847 2.093024 3.045145 22 H 2.077473 3.163509 2.068366 1.102439 3.566741 6 7 8 9 10 6 H 0.000000 7 C 2.151927 0.000000 8 C 6.079716 5.373636 0.000000 9 O 2.600163 1.220101 6.528905 0.000000 10 O 6.797529 6.307216 1.208124 7.450239 0.000000 11 O 3.332526 1.364626 4.492076 2.252343 5.524998 12 O 6.754634 5.656231 1.381069 6.741739 2.268468 13 C 8.144717 6.979791 2.424011 8.010848 2.706795 14 H 8.709477 7.742440 2.702853 8.831474 2.637619 15 H 8.288084 7.093629 2.748855 8.063680 2.795738 16 H 8.593603 7.233551 3.274354 8.199678 3.751616 17 C 4.541017 2.394053 5.338825 2.655331 6.397332 18 H 5.323607 3.246450 4.802142 3.704198 5.869472 19 H 4.730846 2.656666 5.944508 2.558545 6.901224 20 H 4.779346 2.716812 6.095431 2.747772 7.214990 21 H 4.075975 3.890487 2.625179 4.959158 2.961687 22 H 2.426884 3.461329 4.402805 4.444673 4.858817 11 12 13 14 15 11 O 0.000000 12 O 4.530300 0.000000 13 C 5.797601 1.459518 0.000000 14 H 6.631239 2.112190 1.097293 0.000000 15 H 5.934175 2.101172 1.095880 1.797000 0.000000 16 H 5.960685 2.011349 1.096606 1.818082 1.811185 17 C 1.452250 5.044716 6.111724 7.072247 6.186649 18 H 2.003549 4.282848 5.216452 6.219614 5.299644 19 H 2.094624 5.733212 6.707334 7.702166 6.616934 20 H 2.086346 5.728536 6.823899 7.757778 7.016274 21 H 3.598431 3.704759 4.815442 5.242330 4.748279 22 H 3.904549 5.429049 6.752856 7.087901 6.919042 16 17 18 19 20 16 H 0.000000 17 C 6.055478 0.000000 18 H 5.066346 1.097795 0.000000 19 H 6.701883 1.094277 1.817259 0.000000 20 H 6.659207 1.094308 1.813931 1.804097 0.000000 21 H 5.601546 4.793768 4.766447 5.088013 5.645409 22 H 7.425390 5.346326 5.713897 5.713918 5.868210 21 22 21 H 0.000000 22 H 2.400039 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207035 1.397309 -0.114512 2 6 0 -1.211892 0.914391 0.594429 3 6 0 2.505511 1.414943 0.130924 4 6 0 1.235407 1.869005 0.085973 5 1 0 -1.097135 0.682669 1.661291 6 1 0 3.384380 2.053625 0.205541 7 6 0 2.871814 -0.028989 0.030087 8 6 0 -2.479349 0.460918 -0.001607 9 8 0 3.982590 -0.430595 -0.275753 10 8 0 -3.298701 1.112308 -0.604861 11 8 0 1.806887 -0.879813 0.095153 12 8 0 -2.714194 -0.844888 0.381893 13 6 0 -3.959500 -1.457498 -0.069900 14 1 0 -4.822429 -0.862012 0.253829 15 1 0 -3.953986 -1.547826 -1.162037 16 1 0 -3.936721 -2.441753 0.413079 17 6 0 2.095203 -2.289928 -0.098445 18 1 0 1.095788 -2.744020 -0.087271 19 1 0 2.601953 -2.438016 -1.056943 20 1 0 2.711648 -2.648822 0.731434 21 1 0 -0.436642 1.641900 -1.152342 22 1 0 1.139529 2.967253 0.080263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591273 0.4110135 0.3390699 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 399.0878307550 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003725 -0.001377 0.000157 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196945632601 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9950 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 -0.043225304 0.009510838 0.028485084 2 6 -0.021190557 -0.021832124 -0.016995247 3 6 0.038992733 -0.022728676 -0.006774058 4 6 0.016823904 0.006147256 -0.012451102 5 1 0.002204065 -0.000434702 -0.001757233 6 1 0.001128533 0.003434855 -0.000667456 7 6 -0.012631329 0.011361806 0.020793398 8 6 0.010314363 0.006997807 -0.012225831 9 8 0.005708621 0.000312523 -0.010755950 10 8 0.001461269 -0.001593186 0.006297992 11 8 0.005310704 0.000107775 -0.007170226 12 8 0.002198895 -0.000883407 0.003430594 13 6 -0.001088277 0.002122249 0.000821627 14 1 -0.002489419 -0.000019543 -0.000105630 15 1 -0.001458638 0.000430827 -0.000781046 16 1 -0.001281024 0.001339829 -0.000458322 17 6 0.001005454 -0.002917912 -0.000370359 18 1 -0.000756986 0.001119565 -0.000002195 19 1 -0.000449143 -0.000000579 0.000353038 20 1 -0.000296427 -0.000138970 0.000342871 21 1 0.002505826 0.001412345 0.014324951 22 1 -0.002787265 0.006251425 -0.004334902 ------------------------------------------------------------------- Cartesian Forces: Max 0.043225304 RMS 0.011140352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.035896235 RMS 0.007255375 Search for a local minimum. Step number 30 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -1.57D-03 DEPred=-1.11D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.5664D+00 6.4000D-01 Trust test= 1.41D+00 RLast= 2.13D-01 DXMaxT set to 9.31D-01 ITU= 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 ITU= 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00513 0.00700 0.00979 0.00993 Eigenvalues --- 0.01134 0.01686 0.01895 0.01922 0.02033 Eigenvalues --- 0.02374 0.02649 0.02939 0.04415 0.07668 Eigenvalues --- 0.10147 0.10242 0.10851 0.10919 0.11499 Eigenvalues --- 0.13927 0.15805 0.15997 0.16003 0.16012 Eigenvalues --- 0.16013 0.16023 0.16102 0.16372 0.19561 Eigenvalues --- 0.21105 0.21453 0.23348 0.24602 0.24856 Eigenvalues --- 0.24980 0.25100 0.25174 0.29046 0.30684 Eigenvalues --- 0.32080 0.32568 0.34143 0.34179 0.34284 Eigenvalues --- 0.34293 0.34333 0.34341 0.35385 0.37522 Eigenvalues --- 0.37758 0.38655 0.42159 0.49859 0.50433 Eigenvalues --- 0.53183 0.96595 1.01823 1.948651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18776237D-03 EMin= 6.67427072D-04 Quartic linear search produced a step of 0.71164. Iteration 1 RMS(Cart)= 0.09019556 RMS(Int)= 0.00352485 Iteration 2 RMS(Cart)= 0.00678516 RMS(Int)= 0.00004924 Iteration 3 RMS(Cart)= 0.00002810 RMS(Int)= 0.00004840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004840 Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49669 0.03590 0.02067 0.00182 0.02244 2.51912 R2 2.89278 -0.02361 0.00315 0.00247 0.00557 2.89835 R3 2.06113 0.01351 0.00308 -0.00383 -0.00075 2.06039 R4 7.14218 -0.02839 0.00000 0.00000 0.00000 7.14218 R5 2.07445 0.00112 0.00028 0.00006 0.00035 2.07480 R6 2.78204 0.00503 -0.00210 0.00322 0.00112 2.78316 R7 2.55033 -0.00610 0.01563 0.00041 0.01599 2.56632 R8 2.05789 0.00077 0.00033 -0.00066 -0.00033 2.05756 R9 2.82151 -0.00828 -0.00161 -0.00004 -0.00165 2.81986 R10 2.08331 0.00693 0.00074 -0.00385 -0.00311 2.08020 R11 2.30566 -0.00991 -0.00085 0.00022 -0.00063 2.30502 R12 2.57877 0.00573 0.00258 -0.00054 0.00204 2.58081 R13 2.28302 0.00159 0.00128 -0.00045 0.00082 2.28385 R14 2.60984 -0.00420 -0.00041 0.00026 -0.00016 2.60969 R15 2.74435 0.00197 0.00046 0.00011 0.00057 2.74493 R16 2.75809 -0.00717 -0.00090 -0.00027 -0.00117 2.75692 R17 2.07358 -0.00158 -0.00014 -0.00020 -0.00034 2.07325 R18 2.07091 -0.00101 -0.00013 -0.00014 -0.00027 2.07064 R19 2.07228 -0.00114 -0.00027 0.00001 -0.00027 2.07202 R20 2.07453 -0.00109 -0.00044 -0.00035 -0.00079 2.07374 R21 2.06788 0.00046 0.00012 0.00006 0.00018 2.06806 R22 2.06794 0.00007 0.00005 0.00020 0.00024 2.06819 A1 2.43261 -0.01293 -0.00355 -0.02764 -0.03146 2.40115 A2 2.01799 0.00839 -0.00658 0.01468 0.00790 2.02589 A3 1.82749 0.00442 0.01194 0.00836 0.02010 1.84759 A4 2.11664 0.00434 -0.00023 -0.00502 -0.00528 2.11136 A5 2.15333 -0.00338 -0.00325 0.00950 0.00623 2.15956 A6 2.00254 -0.00040 0.00504 -0.00523 -0.00021 2.00232 A7 2.17061 -0.00542 -0.00295 0.00345 0.00049 2.17110 A8 2.15797 0.00347 0.00061 -0.00379 -0.00318 2.15479 A9 1.95392 0.00197 0.00227 0.00057 0.00284 1.95676 A10 2.47751 -0.01636 -0.00493 -0.03020 -0.03525 2.44226 A11 1.79706 0.01061 0.01123 0.01233 0.02351 1.82057 A12 2.00115 0.00561 -0.00402 0.01493 0.01085 2.01199 A13 2.16350 0.00608 0.00253 -0.00136 0.00114 2.16464 A14 1.99137 -0.00725 -0.00233 0.00236 0.00000 1.99138 A15 2.11435 0.00251 0.00086 -0.00014 0.00069 2.11504 A16 2.23950 0.00476 0.00231 0.00258 0.00487 2.24437 A17 1.90203 -0.00257 -0.00119 -0.00043 -0.00164 1.90039 A18 2.13308 -0.00140 -0.00028 -0.00204 -0.00233 2.13075 A19 2.03098 0.00072 -0.00027 -0.00045 -0.00072 2.03026 A20 2.04428 -0.00549 -0.00138 0.00004 -0.00134 2.04294 A21 1.93038 -0.00244 -0.00052 -0.00055 -0.00106 1.92932 A22 1.91643 -0.00117 -0.00037 -0.00010 -0.00048 1.91595 A23 1.79535 -0.00163 -0.00074 0.00065 -0.00010 1.79526 A24 1.92059 0.00189 0.00067 -0.00026 0.00041 1.92100 A25 1.95356 0.00129 0.00018 -0.00002 0.00016 1.95372 A26 1.94426 0.00172 0.00066 0.00033 0.00099 1.94525 A27 1.79214 -0.00119 0.00104 -0.00122 -0.00018 1.79196 A28 1.91783 -0.00003 -0.00030 0.00021 -0.00009 1.91774 A29 1.90624 0.00056 -0.00044 0.00007 -0.00037 1.90587 A30 1.95468 0.00042 0.00012 0.00098 0.00109 1.95578 A31 1.94922 0.00053 0.00024 -0.00071 -0.00047 1.94875 A32 1.93800 -0.00033 -0.00057 0.00054 -0.00003 1.93798 D1 -0.07750 -0.00123 0.01082 -0.04938 -0.03859 -0.11609 D2 -3.05426 -0.00557 -0.00108 -0.04319 -0.04427 -3.09853 D3 -3.08947 -0.00044 -0.01072 0.00739 -0.00333 -3.09280 D4 0.21696 -0.00478 -0.02262 0.01357 -0.00902 0.20794 D5 1.51397 0.00243 -0.07302 0.16747 0.09437 1.60835 D6 -1.77793 0.00262 -0.05194 0.14100 0.08905 -1.68888 D7 -1.74842 0.00204 -0.05390 0.11520 0.06130 -1.68712 D8 1.24287 0.00223 -0.03281 0.08873 0.05597 1.29884 D9 -1.11185 0.00602 -0.03570 -0.13070 -0.16638 -1.27823 D10 2.16947 -0.00011 -0.04222 -0.13138 -0.17359 1.99587 D11 2.18478 0.00150 -0.04645 -0.12479 -0.17125 2.01353 D12 -0.81709 -0.00463 -0.05298 -0.12547 -0.17847 -0.99556 D13 3.03103 -0.00022 0.01377 -0.00776 0.00599 3.03702 D14 0.05071 -0.00040 -0.00974 0.02132 0.01160 0.06230 D15 -0.06733 -0.00077 0.01586 -0.01506 0.00078 -0.06655 D16 -3.04766 -0.00095 -0.00765 0.01402 0.00639 -3.04127 D17 2.79610 0.00452 0.01248 0.01051 0.02300 2.81909 D18 -0.16797 -0.00403 0.00592 0.00508 0.01100 -0.15698 D19 -0.30703 0.00420 0.01445 0.00394 0.01839 -0.28863 D20 3.01209 -0.00435 0.00789 -0.00149 0.00639 3.01848 D21 3.06367 0.00462 0.00486 0.00795 0.01280 3.07647 D22 0.09406 -0.00411 -0.00171 0.00283 0.00113 0.09519 D23 3.10048 0.00305 0.00035 -0.00882 -0.00848 3.09200 D24 0.08841 -0.00323 -0.00596 -0.00988 -0.01582 0.07259 D25 -3.06174 0.00019 -0.00053 -0.00474 -0.00527 -3.06701 D26 -0.97929 0.00003 0.00003 -0.00417 -0.00414 -0.98343 D27 1.15056 -0.00004 -0.00115 -0.00332 -0.00447 1.14609 D28 -0.98881 -0.00009 0.00019 -0.00133 -0.00114 -0.98995 D29 1.13411 -0.00010 0.00045 -0.00209 -0.00164 1.13247 D30 -3.07761 0.00049 0.00065 -0.00141 -0.00077 -3.07838 Item Value Threshold Converged? Maximum Force 0.041832 0.000450 NO RMS Force 0.006419 0.000300 NO Maximum Displacement 0.276366 0.001800 NO RMS Displacement 0.086979 0.001200 NO Predicted change in Energy=-1.577078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039466 1.458840 -0.175560 2 6 0 0.856204 0.985899 -1.042254 3 6 0 -2.733517 1.247702 0.110930 4 6 0 -1.531524 1.813931 -0.169893 5 1 0 0.550772 0.641524 -2.039038 6 1 0 -3.680874 1.784385 0.112530 7 6 0 -2.897889 -0.183270 0.500776 8 6 0 2.259029 0.701576 -0.695362 9 8 0 -3.886183 -0.629247 1.059534 10 8 0 3.157660 1.482760 -0.488413 11 8 0 -1.763452 -0.931685 0.366293 12 8 0 2.478123 -0.658047 -0.798064 13 6 0 3.836091 -1.131651 -0.553107 14 1 0 4.544668 -0.634433 -1.227164 15 1 0 4.112637 -0.941260 0.489924 16 1 0 3.760564 -2.206100 -0.758271 17 6 0 -1.845762 -2.311901 0.811424 18 1 0 -0.816702 -2.669315 0.679027 19 1 0 -2.161462 -2.346941 1.858685 20 1 0 -2.547560 -2.855308 0.171124 21 1 0 0.356950 1.822463 0.772811 22 1 0 -1.553347 2.900336 -0.345949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333063 0.000000 3 C 2.717455 3.779480 0.000000 4 C 1.533740 2.673555 1.358037 0.000000 5 H 2.118711 1.097935 3.971947 3.033842 0.000000 6 H 3.667264 4.749335 1.088815 2.168028 4.882848 7 C 3.365195 4.223875 1.492206 2.511088 4.361674 8 C 2.475222 1.472783 5.086637 3.985190 2.174216 9 O 4.547834 5.432904 2.398213 3.609021 5.559008 10 O 3.212486 2.418742 5.926249 4.711642 3.147695 11 O 2.996722 3.538889 2.399159 2.807079 3.690019 12 O 3.347682 2.322242 5.623107 4.752109 2.635068 13 C 4.676872 3.688225 7.018690 6.134704 4.018141 14 H 5.148004 4.032918 7.635764 6.635692 4.270645 15 H 4.841830 4.082385 7.197570 6.315298 4.646261 16 H 5.311456 4.324905 7.406574 6.671808 4.477956 17 C 4.295967 4.648896 3.734913 4.252555 4.753023 18 H 4.286733 4.372873 4.397719 4.618564 4.496612 19 H 4.808845 5.350662 4.037741 4.671703 5.610649 20 H 5.002259 5.273781 4.107662 4.790659 5.168395 21 H 1.090309 2.059989 3.212386 2.110710 3.055925 22 H 2.097326 3.155289 2.081523 1.100794 3.520809 6 7 8 9 10 6 H 0.000000 7 C 2.153014 0.000000 8 C 6.091602 5.367262 0.000000 9 O 2.600883 1.219766 6.527969 0.000000 10 O 6.871511 6.357974 1.208559 7.514815 0.000000 11 O 3.334358 1.365708 4.469341 2.253450 5.547740 12 O 6.687892 5.551028 1.380987 6.629924 2.267313 13 C 8.090186 6.881612 2.422413 7.904842 2.701778 14 H 8.677845 7.653821 2.700348 8.735460 2.636674 15 H 8.265010 7.051394 2.745847 8.025144 2.782984 16 H 8.488655 7.071919 3.273094 8.016459 3.747533 17 C 4.542648 2.394691 5.310439 2.656351 6.412743 18 H 5.325397 3.247081 4.765709 3.705182 5.864998 19 H 4.735560 2.658517 5.946205 2.561987 6.961935 20 H 4.776462 2.714993 6.041980 2.745274 7.197455 21 H 4.091631 3.832877 2.651381 4.908897 3.090317 22 H 2.445796 3.468913 4.414844 4.458190 4.921728 11 12 13 14 15 11 O 0.000000 12 O 4.406991 0.000000 13 C 5.678042 1.458897 0.000000 14 H 6.513052 2.110756 1.097114 0.000000 15 H 5.877398 2.100181 1.095738 1.796993 0.000000 16 H 5.779579 2.010648 1.096465 1.817915 1.811565 17 C 1.452554 4.901191 5.961408 6.914285 6.122463 18 H 2.003372 4.133143 5.052825 6.043062 5.226885 19 H 2.094897 5.606820 6.577561 7.578082 6.573718 20 H 2.086442 5.569989 6.651804 7.562221 6.937106 21 H 3.499528 3.622147 4.752817 5.251020 4.671549 22 H 3.903308 5.396225 6.733935 7.103303 6.896370 16 17 18 19 20 16 H 0.000000 17 C 5.822888 0.000000 18 H 4.819933 1.097378 0.000000 19 H 6.476009 1.094372 1.817663 0.000000 20 H 6.409187 1.094438 1.813402 1.804265 0.000000 21 H 5.491640 4.684698 4.643525 4.990536 5.538930 22 H 7.381283 5.347189 5.710887 5.723996 5.863724 21 22 21 H 0.000000 22 H 2.462249 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192616 1.383885 -0.173839 2 6 0 -1.214348 0.968877 0.575085 3 6 0 2.509593 1.418190 0.111568 4 6 0 1.238327 1.891061 0.044184 5 1 0 -1.101269 0.830460 1.658374 6 1 0 3.395626 2.045585 0.194268 7 6 0 2.853321 -0.031757 0.032952 8 6 0 -2.489303 0.481803 0.021605 9 8 0 3.965997 -0.456076 -0.231127 10 8 0 -3.377633 1.116505 -0.496696 11 8 0 1.772004 -0.864572 0.081222 12 8 0 -2.627957 -0.857163 0.329940 13 6 0 -3.867123 -1.507933 -0.081578 14 1 0 -4.734873 -0.984140 0.338313 15 1 0 -3.931393 -1.525057 -1.175295 16 1 0 -3.760236 -2.518683 0.329756 17 6 0 2.043709 -2.282804 -0.075965 18 1 0 1.037821 -2.721431 -0.081708 19 1 0 2.573860 -2.458039 -1.017178 20 1 0 2.632257 -2.633258 0.777608 21 1 0 -0.405946 1.539484 -1.231692 22 1 0 1.145507 2.987592 0.016767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6514684 0.4179955 0.3421159 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 399.6393851436 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003061 -0.000863 -0.001222 Ang= 0.39 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) = -0.199357279563 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033397666 0.006098918 0.015397096 2 6 -0.030585563 -0.013166982 -0.006485865 3 6 0.047281122 -0.016480225 -0.008485700 4 6 0.010400303 -0.001279986 -0.007090705 5 1 0.002568915 0.000143608 -0.001078668 6 1 0.001521452 0.003410429 -0.000660361 7 6 -0.012968592 0.010661066 0.018957841 8 6 0.009017834 0.005619372 -0.010380275 9 8 0.005947014 0.000456846 -0.010004854 10 8 0.000228250 -0.001581871 0.005276367 11 8 0.004756627 0.000504311 -0.006575227 12 8 0.002141966 -0.000628415 0.002975391 13 6 -0.000778216 0.001996665 0.000622587 14 1 -0.002298328 0.000042921 0.000023601 15 1 -0.001357209 0.000377248 -0.000666152 16 1 -0.001156913 0.001264326 -0.000479661 17 6 0.000844179 -0.002614365 -0.000377062 18 1 -0.000566838 0.001050237 0.000021477 19 1 -0.000389933 -0.000012962 0.000257601 20 1 -0.000280031 -0.000126673 0.000378089 21 1 0.001229147 -0.000641712 0.012741640 22 1 -0.002157520 0.004907247 -0.004367162 ------------------------------------------------------------------- Cartesian Forces: Max 0.047281122 RMS 0.010035814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.032103382 RMS 0.006284794 Search for a local minimum. Step number 31 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 DE= -2.41D-03 DEPred=-1.58D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.5664D+00 1.1710D+00 Trust test= 1.53D+00 RLast= 3.90D-01 DXMaxT set to 1.17D+00 ITU= 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 ITU= -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00540 0.00678 0.00979 0.00993 Eigenvalues --- 0.01156 0.01661 0.01888 0.01929 0.02035 Eigenvalues --- 0.02371 0.02651 0.02906 0.04393 0.06658 Eigenvalues --- 0.10156 0.10244 0.10845 0.10921 0.11511 Eigenvalues --- 0.13917 0.15633 0.15988 0.16003 0.16004 Eigenvalues --- 0.16012 0.16014 0.16062 0.16256 0.20110 Eigenvalues --- 0.21086 0.21699 0.23827 0.24376 0.24893 Eigenvalues --- 0.24986 0.25102 0.25390 0.29170 0.31391 Eigenvalues --- 0.32195 0.34079 0.34136 0.34224 0.34285 Eigenvalues --- 0.34328 0.34338 0.34635 0.35529 0.37535 Eigenvalues --- 0.37760 0.38659 0.43204 0.49807 0.50116 Eigenvalues --- 0.67618 0.87776 1.03009 1.092001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.07123886D-03 EMin= 5.16064181D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14254295 RMS(Int)= 0.05941527 Iteration 2 RMS(Cart)= 0.08139234 RMS(Int)= 0.00726604 Iteration 3 RMS(Cart)= 0.01972819 RMS(Int)= 0.00100151 Iteration 4 RMS(Cart)= 0.00026307 RMS(Int)= 0.00098447 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00098447 Iteration 1 RMS(Cart)= 0.00118342 RMS(Int)= 0.00019948 Iteration 2 RMS(Cart)= 0.00024124 RMS(Int)= 0.00021505 Iteration 3 RMS(Cart)= 0.00004916 RMS(Int)= 0.00022169 Iteration 4 RMS(Cart)= 0.00001002 RMS(Int)= 0.00022316 Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00022347 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00022353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51912 0.02145 0.04487 -0.00864 0.03178 2.55090 R2 2.89835 -0.02265 0.01113 -0.01287 -0.00632 2.89202 R3 2.06039 0.01132 -0.00149 0.00105 -0.00044 2.05994 R4 7.14218 -0.03210 0.00000 0.00000 0.00000 7.14218 R5 2.07480 0.00022 0.00069 0.00243 0.00313 2.07792 R6 2.78316 0.00353 0.00224 0.00005 0.00229 2.78545 R7 2.56632 -0.01278 0.03198 -0.00506 0.02240 2.58872 R8 2.05756 0.00036 -0.00065 -0.00066 -0.00131 2.05625 R9 2.81986 -0.00852 -0.00330 -0.00293 -0.00623 2.81363 R10 2.08020 0.00558 -0.00622 0.00115 -0.00507 2.07513 R11 2.30502 -0.00957 -0.00127 -0.00058 -0.00184 2.30318 R12 2.58081 0.00490 0.00409 -0.00030 0.00379 2.58460 R13 2.28385 0.00005 0.00165 -0.00303 -0.00138 2.28246 R14 2.60969 -0.00374 -0.00031 -0.00033 -0.00064 2.60905 R15 2.74493 0.00173 0.00115 0.00024 0.00139 2.74632 R16 2.75692 -0.00648 -0.00235 -0.00034 -0.00269 2.75422 R17 2.07325 -0.00148 -0.00068 -0.00013 -0.00081 2.07244 R18 2.07064 -0.00091 -0.00054 0.00006 -0.00048 2.07017 R19 2.07202 -0.00107 -0.00053 -0.00018 -0.00071 2.07130 R20 2.07374 -0.00088 -0.00157 0.00022 -0.00135 2.07239 R21 2.06806 0.00036 0.00036 -0.00027 0.00009 2.06816 R22 2.06819 0.00002 0.00049 -0.00004 0.00045 2.06864 A1 2.40115 -0.00731 -0.06292 -0.01834 -0.08540 2.31575 A2 2.02589 0.00584 0.01580 0.01601 0.03319 2.05908 A3 1.84759 0.00137 0.04021 0.00660 0.04809 1.89568 A4 2.11136 0.00465 -0.01056 0.00402 -0.00661 2.10475 A5 2.15956 -0.00381 0.01245 0.00807 0.02045 2.18001 A6 2.00232 -0.00035 -0.00043 -0.01087 -0.01137 1.99095 A7 2.17110 -0.00573 0.00099 -0.00190 -0.00096 2.17014 A8 2.15479 0.00372 -0.00637 0.00257 -0.00385 2.15094 A9 1.95676 0.00203 0.00569 -0.00045 0.00520 1.96196 A10 2.44226 -0.01008 -0.07050 -0.01728 -0.09135 2.35092 A11 1.82057 0.00688 0.04703 0.00493 0.05350 1.87407 A12 2.01199 0.00309 0.02169 0.01113 0.03446 2.04645 A13 2.16464 0.00610 0.00228 0.00198 0.00408 2.16871 A14 1.99138 -0.00730 0.00001 -0.00025 -0.00043 1.99095 A15 2.11504 0.00235 0.00138 -0.00077 0.00042 2.11545 A16 2.24437 0.00365 0.00975 -0.00257 0.00716 2.25153 A17 1.90039 -0.00205 -0.00328 0.00011 -0.00320 1.89720 A18 2.13075 -0.00095 -0.00467 0.00142 -0.00327 2.12747 A19 2.03026 0.00083 -0.00143 0.00031 -0.00113 2.02913 A20 2.04294 -0.00486 -0.00268 -0.00010 -0.00278 2.04016 A21 1.92932 -0.00222 -0.00213 0.00011 -0.00202 1.92730 A22 1.91595 -0.00107 -0.00096 0.00025 -0.00071 1.91524 A23 1.79526 -0.00153 -0.00019 -0.00070 -0.00089 1.79437 A24 1.92100 0.00175 0.00081 0.00009 0.00090 1.92190 A25 1.95372 0.00117 0.00032 -0.00016 0.00015 1.95387 A26 1.94525 0.00158 0.00199 0.00038 0.00236 1.94761 A27 1.79196 -0.00120 -0.00036 -0.00082 -0.00118 1.79078 A28 1.91774 -0.00004 -0.00018 -0.00028 -0.00046 1.91728 A29 1.90587 0.00059 -0.00074 0.00028 -0.00046 1.90541 A30 1.95578 0.00037 0.00219 0.00085 0.00304 1.95882 A31 1.94875 0.00056 -0.00094 -0.00017 -0.00111 1.94764 A32 1.93798 -0.00032 -0.00006 0.00006 0.00001 1.93798 D1 -0.11609 -0.00083 -0.07718 0.03341 -0.04350 -0.15959 D2 -3.09853 -0.00475 -0.08855 0.02471 -0.06357 3.12108 D3 -3.09280 -0.00035 -0.00667 -0.00898 -0.01592 -3.10872 D4 0.20794 -0.00427 -0.01804 -0.01768 -0.03599 0.17195 D5 1.60835 0.00302 0.18875 0.16191 0.34971 1.95806 D6 -1.68888 0.00287 0.17810 0.15242 0.32995 -1.35893 D7 -1.68712 0.00296 0.12260 0.20235 0.32438 -1.36274 D8 1.29884 0.00281 0.11195 0.19286 0.30462 1.60346 D9 -1.27823 0.00537 -0.33275 -0.08182 -0.41455 -1.69277 D10 1.99587 -0.00006 -0.34719 -0.07300 -0.42020 1.57568 D11 2.01353 0.00122 -0.34251 -0.09114 -0.43363 1.57989 D12 -0.99556 -0.00420 -0.35694 -0.08232 -0.43928 -1.43484 D13 3.03702 -0.00041 0.01197 -0.00893 0.00328 3.04030 D14 0.06230 -0.00030 0.02319 0.00192 0.02485 0.08715 D15 -0.06655 -0.00098 0.00156 -0.01685 -0.01503 -0.08158 D16 -3.04127 -0.00088 0.01278 -0.00600 0.00654 -3.03472 D17 2.81909 0.00420 0.04599 0.01311 0.05914 2.87823 D18 -0.15698 -0.00367 0.02199 0.00679 0.02878 -0.12820 D19 -0.28863 0.00385 0.03678 0.00610 0.04289 -0.24575 D20 3.01848 -0.00403 0.01278 -0.00022 0.01252 3.03101 D21 3.07647 0.00415 0.02561 0.00180 0.02739 3.10386 D22 0.09519 -0.00390 0.00225 -0.00461 -0.00234 0.09285 D23 3.09200 0.00265 -0.01696 -0.00735 -0.02434 3.06766 D24 0.07259 -0.00277 -0.03164 0.00114 -0.03046 0.04212 D25 -3.06701 0.00023 -0.01054 -0.00356 -0.01410 -3.08111 D26 -0.98343 0.00000 -0.00828 -0.00315 -0.01143 -0.99486 D27 1.14609 -0.00005 -0.00894 -0.00307 -0.01201 1.13409 D28 -0.98995 -0.00010 -0.00228 -0.00222 -0.00450 -0.99445 D29 1.13247 -0.00007 -0.00329 -0.00187 -0.00515 1.12732 D30 -3.07838 0.00045 -0.00153 -0.00169 -0.00322 -3.08160 Item Value Threshold Converged? Maximum Force 0.028159 0.000450 NO RMS Force 0.004954 0.000300 NO Maximum Displacement 0.924709 0.001800 NO RMS Displacement 0.197491 0.001200 NO Predicted change in Energy=-4.418607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059908 1.396035 -0.106466 2 6 0 0.889699 1.163989 -1.037369 3 6 0 -2.726073 1.219374 0.061540 4 6 0 -1.525958 1.824110 -0.204201 5 1 0 0.630151 1.130859 -2.105374 6 1 0 -3.690244 1.721502 0.014102 7 6 0 -2.848045 -0.205980 0.474255 8 6 0 2.280780 0.774522 -0.744321 9 8 0 -3.850929 -0.694754 0.964942 10 8 0 3.266764 1.469008 -0.678210 11 8 0 -1.675061 -0.906727 0.413458 12 8 0 2.354778 -0.603437 -0.700265 13 6 0 3.677429 -1.187021 -0.515193 14 1 0 4.358987 -0.848648 -1.304942 15 1 0 4.071169 -0.906725 0.467910 16 1 0 3.479231 -2.263185 -0.578411 17 6 0 -1.729511 -2.291008 0.852606 18 1 0 -0.682882 -2.608664 0.773010 19 1 0 -2.100132 -2.340315 1.881182 20 1 0 -2.375274 -2.858118 0.174601 21 1 0 0.249759 1.450925 0.937258 22 1 0 -1.539770 2.904514 -0.400124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349881 0.000000 3 C 2.677288 3.779480 0.000000 4 C 1.530394 2.639190 1.369890 0.000000 5 H 2.131229 1.099590 3.995947 2.957003 0.000000 6 H 3.646890 4.732048 1.088121 2.177686 4.848387 7 C 3.267629 4.258233 1.488907 2.515846 4.532050 8 C 2.504388 1.473997 5.090764 3.985551 2.168874 9 O 4.459950 5.471538 2.396940 3.621749 5.730601 10 O 3.376235 2.423318 6.043479 4.829179 3.017096 11 O 2.860376 3.601493 2.397660 2.803784 3.976214 12 O 3.190798 2.320321 5.451425 4.604256 2.820718 13 C 4.561460 3.683932 6.864997 6.019872 4.145738 14 H 5.099174 4.019735 7.506135 6.556512 4.296901 15 H 4.764284 4.083561 7.133578 6.263947 4.755433 16 H 5.112546 4.319936 7.144477 6.472862 4.687047 17 C 4.159529 4.729616 3.733859 4.253525 5.101650 18 H 4.147191 4.470279 4.397123 4.616840 4.898284 19 H 4.698251 5.453179 4.046515 4.692647 5.949464 20 H 4.851571 5.320363 4.094116 4.773688 5.490247 21 H 1.090076 2.095472 3.110639 2.143681 3.082977 22 H 2.133480 3.055786 2.111905 1.098111 3.280593 6 7 8 9 10 6 H 0.000000 7 C 2.153189 0.000000 8 C 6.093037 5.362011 0.000000 9 O 2.601578 1.218790 6.532856 0.000000 10 O 6.995928 6.443962 1.207827 7.618620 0.000000 11 O 3.335870 1.367711 4.451486 2.254655 5.590840 12 O 6.515976 5.348536 1.380647 6.425889 2.264339 13 C 7.938656 6.672575 2.418838 7.688257 2.692528 14 H 8.551939 7.451166 2.695908 8.519318 2.637664 15 H 8.206890 6.954611 2.738903 7.940504 2.757673 16 H 8.223757 6.736069 3.269782 7.653311 3.739567 17 C 4.543985 2.396167 5.294345 2.657266 6.437692 18 H 5.326397 3.248089 4.746740 3.706266 5.859450 19 H 4.744765 2.663494 5.982296 2.571508 7.061515 20 H 4.767371 2.710562 5.976565 2.735387 7.161278 21 H 4.055743 3.543458 2.722182 4.628212 3.422336 22 H 2.489103 3.485870 4.387703 4.489943 5.024021 11 12 13 14 15 11 O 0.000000 12 O 4.191893 0.000000 13 C 5.439679 1.457473 0.000000 14 H 6.274234 2.107752 1.096687 0.000000 15 H 5.746488 2.098240 1.095486 1.797002 0.000000 16 H 5.421302 2.008484 1.096087 1.817342 1.812501 17 C 1.453290 4.684092 5.685477 6.618551 5.975961 18 H 2.002571 3.926685 4.763701 5.730269 5.058724 19 H 2.095250 5.433860 6.360260 7.355044 6.491338 20 H 2.086931 5.312473 6.316929 7.181733 6.741706 21 H 3.088336 3.366450 4.562597 5.215482 4.514640 22 H 3.899458 5.250077 6.631219 7.049841 6.838250 16 17 18 19 20 16 H 0.000000 17 C 5.401812 0.000000 18 H 4.389634 1.096664 0.000000 19 H 6.097937 1.094422 1.818970 0.000000 20 H 5.932639 1.094676 1.812322 1.804506 0.000000 21 H 5.149889 4.233998 4.168580 4.559219 5.102970 22 H 7.206058 5.347783 5.701371 5.746876 5.851179 21 22 21 H 0.000000 22 H 2.665319 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158479 1.294410 -0.280955 2 6 0 -1.261282 1.132767 0.480540 3 6 0 2.487424 1.432351 0.103809 4 6 0 1.211215 1.918411 -0.004070 5 1 0 -1.233310 1.347332 1.558630 6 1 0 3.373027 2.053650 0.220863 7 6 0 2.815415 -0.018925 0.048448 8 6 0 -2.519694 0.516900 0.022526 9 8 0 3.937688 -0.462661 -0.121991 10 8 0 -3.524441 1.051403 -0.381992 11 8 0 1.720424 -0.838404 0.039325 12 8 0 -2.465005 -0.839913 0.272031 13 6 0 -3.663279 -1.613961 -0.026656 14 1 0 -4.523687 -1.215227 0.524190 15 1 0 -3.860996 -1.588749 -1.103857 16 1 0 -3.392198 -2.621167 0.310181 17 6 0 1.984825 -2.263754 -0.063249 18 1 0 0.976198 -2.691099 -0.115388 19 1 0 2.568841 -2.469423 -0.965682 20 1 0 2.517250 -2.596079 0.833634 21 1 0 -0.242259 1.099382 -1.350165 22 1 0 1.090935 3.008784 -0.053745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6492997 0.4308278 0.3488114 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 401.1029965358 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013132 -0.000429 -0.005779 Ang= 1.64 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) = -0.205245851463 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9947 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 -0.017321858 0.005533989 -0.004414995 2 6 -0.039712612 -0.003369401 0.006246990 3 6 0.056370120 -0.004556839 -0.009929458 4 6 -0.000092499 -0.012208648 0.003950026 5 1 0.003030357 0.001043944 0.000890745 6 1 0.001565918 0.003394333 -0.000826582 7 6 -0.013840997 0.008689562 0.014607919 8 6 0.004688407 0.002017490 -0.006937542 9 8 0.006067620 0.000452486 -0.007972665 10 8 -0.000328231 -0.000158132 0.003853756 11 8 0.004199208 0.000891779 -0.005172330 12 8 0.002185128 -0.000811136 0.002524541 13 6 -0.000305985 0.001446960 0.000554107 14 1 -0.001905747 0.000192505 0.000183379 15 1 -0.001104683 0.000323236 -0.000467017 16 1 -0.000794327 0.001054448 -0.000432594 17 6 0.000669401 -0.001973958 -0.000397685 18 1 -0.000281066 0.000881579 0.000092770 19 1 -0.000267583 -0.000038750 0.000114111 20 1 -0.000291798 -0.000083823 0.000420371 21 1 -0.000688873 -0.004713661 0.007769762 22 1 -0.001839900 0.001992039 -0.004657609 ------------------------------------------------------------------- Cartesian Forces: Max 0.056370120 RMS 0.009785332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034377618 RMS 0.005662824 Search for a local minimum. Step number 32 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -5.89D-03 DEPred=-4.42D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.9694D+00 3.2886D+00 Trust test= 1.33D+00 RLast= 1.10D+00 DXMaxT set to 1.97D+00 ITU= 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 ITU= 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00420 0.00649 0.00979 0.00993 Eigenvalues --- 0.01161 0.01748 0.01886 0.01931 0.02034 Eigenvalues --- 0.02360 0.02681 0.02872 0.04425 0.05982 Eigenvalues --- 0.10171 0.10249 0.10848 0.10925 0.11478 Eigenvalues --- 0.13939 0.15489 0.15936 0.16001 0.16004 Eigenvalues --- 0.16013 0.16015 0.16043 0.16226 0.20113 Eigenvalues --- 0.20795 0.21689 0.23787 0.24176 0.24953 Eigenvalues --- 0.25064 0.25099 0.25385 0.28716 0.31370 Eigenvalues --- 0.32261 0.33959 0.34164 0.34222 0.34286 Eigenvalues --- 0.34326 0.34339 0.34553 0.35976 0.37537 Eigenvalues --- 0.37758 0.38735 0.41681 0.49789 0.50238 Eigenvalues --- 0.70610 0.94263 1.02168 1.112031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.24106657D-03 EMin= 2.80279866D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17712308 RMS(Int)= 0.20541102 Iteration 2 RMS(Cart)= 0.10745688 RMS(Int)= 0.14264687 Iteration 3 RMS(Cart)= 0.09683593 RMS(Int)= 0.08135616 Iteration 4 RMS(Cart)= 0.09468290 RMS(Int)= 0.02450303 Iteration 5 RMS(Cart)= 0.06706408 RMS(Int)= 0.00234279 Iteration 6 RMS(Cart)= 0.00336648 RMS(Int)= 0.00058288 Iteration 7 RMS(Cart)= 0.00000811 RMS(Int)= 0.00058287 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058287 Iteration 1 RMS(Cart)= 0.00047534 RMS(Int)= 0.00012067 Iteration 2 RMS(Cart)= 0.00010597 RMS(Int)= 0.00013070 Iteration 3 RMS(Cart)= 0.00002362 RMS(Int)= 0.00013540 Iteration 4 RMS(Cart)= 0.00000527 RMS(Int)= 0.00013655 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00013681 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55090 0.00130 0.06356 -0.02101 0.03975 2.59065 R2 2.89202 -0.01915 -0.01265 -0.01872 -0.03379 2.85824 R3 2.05994 0.00701 -0.00088 -0.00276 -0.00365 2.05630 R4 7.14218 -0.03438 0.00000 0.00000 0.00000 7.14218 R5 2.07792 -0.00161 0.00626 -0.00224 0.00402 2.08194 R6 2.78545 0.00108 0.00459 -0.00307 0.00152 2.78697 R7 2.58872 -0.02208 0.04480 -0.02186 0.02011 2.60883 R8 2.05625 0.00021 -0.00262 0.00198 -0.00065 2.05561 R9 2.81363 -0.00767 -0.01247 -0.00005 -0.01251 2.80111 R10 2.07513 0.00281 -0.01014 -0.00019 -0.01033 2.06480 R11 2.30318 -0.00838 -0.00369 -0.00026 -0.00394 2.29924 R12 2.58460 0.00384 0.00757 -0.00047 0.00710 2.59170 R13 2.28246 -0.00015 -0.00277 0.00069 -0.00208 2.28039 R14 2.60905 -0.00223 -0.00128 0.00237 0.00109 2.61013 R15 2.74632 0.00123 0.00278 -0.00020 0.00259 2.74891 R16 2.75422 -0.00496 -0.00538 -0.00004 -0.00542 2.74880 R17 2.07244 -0.00126 -0.00162 -0.00025 -0.00186 2.07057 R18 2.07017 -0.00073 -0.00095 0.00003 -0.00093 2.06924 R19 2.07130 -0.00087 -0.00143 -0.00005 -0.00148 2.06982 R20 2.07239 -0.00053 -0.00270 0.00072 -0.00198 2.07041 R21 2.06816 0.00020 0.00019 -0.00040 -0.00022 2.06794 R22 2.06864 -0.00004 0.00090 -0.00024 0.00066 2.06930 A1 2.31575 0.00090 -0.17079 0.00261 -0.17053 2.14523 A2 2.05908 0.00102 0.06637 -0.00358 0.06332 2.12240 A3 1.89568 -0.00189 0.09617 0.00530 0.10187 1.99755 A4 2.10475 0.00504 -0.01322 0.00913 -0.00448 2.10027 A5 2.18001 -0.00497 0.04090 -0.00461 0.03590 2.21590 A6 1.99095 0.00025 -0.02274 -0.00427 -0.02742 1.96353 A7 2.17014 -0.00585 -0.00192 -0.00461 -0.00674 2.16341 A8 2.15094 0.00385 -0.00769 0.00565 -0.00226 2.14869 A9 1.96196 0.00200 0.01039 -0.00110 0.00908 1.97104 A10 2.35092 -0.00121 -0.18270 0.00552 -0.17907 2.17184 A11 1.87407 0.00245 0.10700 0.00417 0.11185 1.98592 A12 2.04645 -0.00125 0.06892 -0.00376 0.06596 2.11241 A13 2.16871 0.00603 0.00815 0.00466 0.01211 2.18082 A14 1.99095 -0.00749 -0.00085 -0.00689 -0.00844 1.98251 A15 2.11545 0.00219 0.00083 0.00136 0.00148 2.11694 A16 2.25153 0.00118 0.01432 -0.01101 0.00320 2.25473 A17 1.89720 -0.00043 -0.00639 0.00952 0.00302 1.90021 A18 2.12747 -0.00022 -0.00655 0.00306 -0.00361 2.12386 A19 2.02913 0.00103 -0.00226 0.00182 -0.00044 2.02870 A20 2.04016 -0.00330 -0.00556 0.00255 -0.00302 2.03714 A21 1.92730 -0.00187 -0.00404 -0.00091 -0.00496 1.92234 A22 1.91524 -0.00083 -0.00142 0.00017 -0.00126 1.91399 A23 1.79437 -0.00114 -0.00178 0.00085 -0.00093 1.79343 A24 1.92190 0.00144 0.00180 0.00025 0.00205 1.92395 A25 1.95387 0.00089 0.00031 -0.00037 -0.00007 1.95380 A26 1.94761 0.00124 0.00473 0.00001 0.00473 1.95235 A27 1.79078 -0.00108 -0.00237 -0.00055 -0.00292 1.78786 A28 1.91728 -0.00004 -0.00091 -0.00046 -0.00137 1.91591 A29 1.90541 0.00057 -0.00092 0.00074 -0.00018 1.90523 A30 1.95882 0.00023 0.00608 -0.00055 0.00553 1.96435 A31 1.94764 0.00060 -0.00223 0.00125 -0.00098 1.94665 A32 1.93798 -0.00032 0.00001 -0.00042 -0.00041 1.93758 D1 -0.15959 -0.00015 -0.08700 0.03894 -0.04767 -0.20726 D2 3.12108 -0.00319 -0.12714 0.03689 -0.09013 3.03095 D3 -3.10872 -0.00011 -0.03184 0.00596 -0.02601 -3.13473 D4 0.17195 -0.00315 -0.07198 0.00390 -0.06846 0.10349 D5 1.95806 0.00365 0.69943 0.10359 0.80314 2.76121 D6 -1.35893 0.00357 0.65990 0.14710 0.80677 -0.55216 D7 -1.36274 0.00382 0.64876 0.13358 0.78220 -0.58053 D8 1.60346 0.00374 0.60923 0.17709 0.78583 2.38929 D9 -1.69277 0.00406 -0.82910 -0.04450 -0.87368 -2.56645 D10 1.57568 -0.00064 -0.84039 -0.05923 -0.89978 0.67590 D11 1.57989 0.00082 -0.86726 -0.04740 -0.91451 0.66539 D12 -1.43484 -0.00388 -0.87856 -0.06213 -0.94061 -2.37545 D13 3.04030 -0.00011 0.00656 0.03577 0.04253 3.08283 D14 0.08715 -0.00030 0.04970 -0.01167 0.03765 0.12480 D15 -0.08158 -0.00062 -0.03005 0.04002 0.01034 -0.07124 D16 -3.03472 -0.00081 0.01309 -0.00743 0.00545 -3.02927 D17 2.87823 0.00342 0.11828 0.00602 0.12449 3.00272 D18 -0.12820 -0.00274 0.05756 0.01323 0.07078 -0.05742 D19 -0.24575 0.00305 0.08577 0.00986 0.09564 -0.15010 D20 3.03101 -0.00310 0.02505 0.01707 0.04193 3.07294 D21 3.10386 0.00308 0.05477 -0.01128 0.04333 -3.13599 D22 0.09285 -0.00323 -0.00467 -0.00462 -0.00914 0.08372 D23 3.06766 0.00235 -0.04869 0.02213 -0.02662 3.04103 D24 0.04212 -0.00207 -0.06092 0.00992 -0.05093 -0.00881 D25 -3.08111 0.00029 -0.02820 -0.00051 -0.02871 -3.10983 D26 -0.99486 -0.00005 -0.02286 -0.00166 -0.02452 -1.01938 D27 1.13409 -0.00010 -0.02401 -0.00199 -0.02600 1.10808 D28 -0.99445 -0.00010 -0.00899 -0.00109 -0.01008 -1.00453 D29 1.12732 -0.00006 -0.01030 -0.00125 -0.01155 1.11576 D30 -3.08160 0.00038 -0.00644 -0.00071 -0.00715 -3.08875 Item Value Threshold Converged? Maximum Force 0.014272 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 1.993781 0.001800 NO RMS Displacement 0.372985 0.001200 NO Predicted change in Energy=-1.054017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132664 1.060988 -0.215342 2 6 0 0.969214 1.417693 -0.948851 3 6 0 -2.679638 1.192516 0.010129 4 6 0 -1.471096 1.751682 -0.354061 5 1 0 0.868311 2.097804 -1.809690 6 1 0 -3.631923 1.715480 -0.043972 7 6 0 -2.811995 -0.198715 0.504218 8 6 0 2.341400 0.898903 -0.797196 9 8 0 -3.830384 -0.681777 0.962367 10 8 0 3.393592 1.463627 -0.970896 11 8 0 -1.632348 -0.898223 0.497100 12 8 0 2.280157 -0.454176 -0.526636 13 6 0 3.546252 -1.168270 -0.472402 14 1 0 4.085894 -1.051927 -1.418875 15 1 0 4.149855 -0.785612 0.357207 16 1 0 3.232627 -2.204226 -0.304696 17 6 0 -1.697825 -2.274190 0.964497 18 1 0 -0.652896 -2.596473 0.896482 19 1 0 -2.078733 -2.299072 1.990070 20 1 0 -2.341168 -2.851818 0.292531 21 1 0 -0.055816 0.395862 0.642425 22 1 0 -1.395856 2.810183 -0.614422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370915 0.000000 3 C 2.560315 3.779480 0.000000 4 C 1.512515 2.533858 1.380534 0.000000 5 H 2.149159 1.101715 4.088915 2.776955 0.000000 6 H 3.564063 4.698718 1.087780 2.183264 4.849334 7 C 3.046872 4.361390 1.482284 2.517677 4.916586 8 C 2.546727 1.474800 5.093997 3.931758 2.152324 9 O 4.254100 5.576439 2.396654 3.636062 6.122753 10 O 3.628700 2.424913 6.157925 4.912093 2.735471 11 O 2.568099 3.771255 2.388545 2.787915 4.533294 12 O 2.866066 2.323947 5.253502 4.355169 3.186242 13 C 4.309304 3.681757 6.675917 5.806368 4.430231 14 H 4.869203 4.004203 7.269939 6.314602 4.519556 15 H 4.698693 4.083726 7.118668 6.207967 4.876276 16 H 4.689860 4.319290 6.825823 6.146272 5.134438 17 C 3.868483 4.940040 3.727308 4.242363 5.778884 18 H 3.857954 4.706380 4.387453 4.597799 5.627936 19 H 4.465538 5.633966 4.058625 4.719404 6.515808 20 H 4.521668 5.543319 4.068287 4.729410 6.262496 21 H 1.088146 2.151043 2.814053 2.198692 3.124657 22 H 2.194220 2.764856 2.157546 1.092645 2.657555 6 7 8 9 10 6 H 0.000000 7 C 2.153355 0.000000 8 C 6.075750 5.427331 0.000000 9 O 2.607479 1.216703 6.609503 0.000000 10 O 7.090874 6.591559 1.206729 7.779852 0.000000 11 O 3.335042 1.371469 4.549234 2.257141 5.743990 12 O 6.316097 5.201724 1.381223 6.293461 2.261653 13 C 7.747630 6.505469 2.414615 7.530605 2.683036 14 H 8.313460 7.211597 2.689885 8.274950 2.647259 15 H 8.183672 6.988091 2.727774 8.003826 2.719350 16 H 7.909117 6.419803 3.265922 7.335491 3.731337 17 C 4.547000 2.400172 5.430232 2.661502 6.606024 18 H 5.324659 3.250357 4.904284 3.710369 6.028729 19 H 4.760920 2.675244 6.126456 2.596170 7.271283 20 H 4.758098 2.702859 6.097693 2.715791 7.287441 21 H 3.873122 2.822967 2.841162 3.938405 3.954914 22 H 2.554170 3.508599 4.201604 4.539490 4.987896 11 12 13 14 15 11 O 0.000000 12 O 4.068527 0.000000 13 C 5.275487 1.454602 0.000000 14 H 6.032651 2.100972 1.095701 0.000000 15 H 5.784992 2.094468 1.094995 1.797076 0.000000 16 H 5.100638 2.004776 1.095304 1.815834 1.814356 17 C 1.454659 4.621718 5.548702 6.373837 6.064654 18 H 2.000721 3.900961 4.641815 5.495692 5.161051 19 H 2.095375 5.360725 6.243632 7.153943 6.614538 20 H 2.088255 5.270330 6.170995 6.890258 6.812252 21 H 2.044804 2.747006 4.082186 4.847558 4.377774 22 H 3.878618 4.916993 6.346077 6.753712 6.680473 16 17 18 19 20 16 H 0.000000 17 C 5.091670 0.000000 18 H 4.085826 1.095614 0.000000 19 H 5.786665 1.094307 1.821372 0.000000 20 H 5.642983 1.095027 1.811139 1.804450 0.000000 21 H 4.297831 3.151047 3.061881 3.629188 3.986563 22 H 6.831038 5.332449 5.662750 5.775308 5.811578 21 22 21 H 0.000000 22 H 3.033862 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099912 0.976276 -0.163606 2 6 0 -1.374135 1.310730 0.215745 3 6 0 2.397578 1.494553 0.058073 4 6 0 1.080461 1.905583 0.011913 5 1 0 -1.553085 2.198960 0.842483 6 1 0 3.243837 2.174012 0.131878 7 6 0 2.802486 0.068983 0.027000 8 6 0 -2.604503 0.535135 -0.028553 9 8 0 3.948227 -0.328189 -0.072497 10 8 0 -3.727772 0.929409 -0.226057 11 8 0 1.743402 -0.802352 0.020260 12 8 0 -2.323754 -0.808431 0.125678 13 6 0 -3.450692 -1.725000 0.049658 14 1 0 -4.201608 -1.463031 0.803355 15 1 0 -3.890334 -1.686082 -0.952446 16 1 0 -2.986924 -2.695977 0.254140 17 6 0 2.075786 -2.218342 -0.002638 18 1 0 1.088450 -2.691939 -0.037893 19 1 0 2.680492 -2.442417 -0.886737 20 1 0 2.612791 -2.476390 0.916122 21 1 0 0.099817 0.107338 -0.787400 22 1 0 0.823324 2.964520 -0.068120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7205001 0.4354658 0.3507667 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 403.5913729089 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.018180 0.000107 -0.016369 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) = -0.213743767893 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9945 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 0.012610108 0.033924083 -0.016516405 2 6 -0.039631930 -0.007518986 0.010740009 3 6 0.054138111 0.008437001 -0.016358108 4 6 -0.015402762 -0.027796412 0.020532557 5 1 0.001810502 0.000065671 0.003832142 6 1 0.000882417 0.002802436 -0.000854986 7 6 -0.015582701 0.005893210 0.008956973 8 6 -0.006413806 -0.005623035 -0.003294643 9 8 0.006104478 0.000254174 -0.005167166 10 8 0.000802367 0.002486500 0.001993119 11 8 0.001694960 -0.003039425 -0.002754776 12 8 0.002499537 -0.001905876 0.001535936 13 6 0.000016079 0.000618722 0.001133206 14 1 -0.001143754 0.000320797 0.000159645 15 1 -0.000572636 0.000185719 -0.000060837 16 1 -0.000291913 0.000563815 -0.000250107 17 6 0.000610905 -0.001249500 -0.000557197 18 1 0.000032212 0.000338021 0.000414457 19 1 -0.000066761 -0.000100655 0.000053500 20 1 -0.000318349 -0.000000643 0.000481120 21 1 0.001119017 -0.006766175 0.000650219 22 1 -0.002896083 -0.001889442 -0.004668658 ------------------------------------------------------------------- Cartesian Forces: Max 0.054138111 RMS 0.011474552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026675099 RMS 0.006517012 Search for a local minimum. Step number 33 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 DE= -8.50D-03 DEPred=-1.05D-02 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.44D+00 DXNew= 3.3122D+00 7.3337D+00 Trust test= 8.06D-01 RLast= 2.44D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 ITU= 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00594 0.00653 0.00979 0.00993 Eigenvalues --- 0.01191 0.01845 0.01886 0.01941 0.02039 Eigenvalues --- 0.02325 0.02750 0.03014 0.04438 0.04944 Eigenvalues --- 0.10206 0.10261 0.10854 0.10937 0.11420 Eigenvalues --- 0.14026 0.15134 0.15854 0.16001 0.16005 Eigenvalues --- 0.16013 0.16017 0.16037 0.16208 0.19985 Eigenvalues --- 0.20892 0.21693 0.23157 0.24923 0.25040 Eigenvalues --- 0.25079 0.25221 0.25802 0.28007 0.31321 Eigenvalues --- 0.32253 0.33225 0.34164 0.34193 0.34286 Eigenvalues --- 0.34311 0.34339 0.34355 0.35862 0.37644 Eigenvalues --- 0.37806 0.38750 0.40387 0.49664 0.50243 Eigenvalues --- 0.60273 0.95487 1.01271 1.114291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.96165006D-03 EMin= 7.16141919D-04 Quartic linear search produced a step of -0.09600. Iteration 1 RMS(Cart)= 0.10957157 RMS(Int)= 0.00313854 Iteration 2 RMS(Cart)= 0.00983515 RMS(Int)= 0.00051877 Iteration 3 RMS(Cart)= 0.00005207 RMS(Int)= 0.00051833 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051833 Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000845 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59065 -0.02103 -0.00382 0.00451 0.00087 2.59152 R2 2.85824 -0.01187 0.00324 -0.03352 -0.03012 2.82811 R3 2.05630 0.00473 0.00035 0.02619 0.02654 2.08284 R4 7.14218 -0.02668 0.00000 0.00000 0.00000 7.14218 R5 2.08194 -0.00312 -0.00039 -0.00269 -0.00308 2.07886 R6 2.78697 -0.00344 -0.00015 0.00351 0.00336 2.79033 R7 2.60883 -0.02617 -0.00193 -0.00722 -0.00897 2.59986 R8 2.05561 0.00062 0.00006 0.00396 0.00402 2.05963 R9 2.80111 -0.00082 0.00120 -0.00850 -0.00730 2.79382 R10 2.06480 -0.00092 0.00099 0.01045 0.01144 2.07624 R11 2.29924 -0.00716 0.00038 -0.00979 -0.00941 2.28982 R12 2.59170 0.00376 -0.00068 0.01020 0.00952 2.60122 R13 2.28039 0.00158 0.00020 0.00022 0.00042 2.28081 R14 2.61013 0.00068 -0.00010 0.00072 0.00062 2.61075 R15 2.74891 0.00107 -0.00025 0.00116 0.00091 2.74982 R16 2.74880 -0.00253 0.00052 -0.00495 -0.00443 2.74437 R17 2.07057 -0.00067 0.00018 -0.00184 -0.00166 2.06892 R18 2.06924 -0.00030 0.00009 -0.00075 -0.00066 2.06858 R19 2.06982 -0.00049 0.00014 -0.00119 -0.00105 2.06878 R20 2.07041 -0.00009 0.00019 -0.00152 -0.00133 2.06908 R21 2.06794 0.00008 0.00002 0.00010 0.00012 2.06806 R22 2.06930 -0.00011 -0.00006 -0.00007 -0.00014 2.06916 A1 2.14523 0.01075 0.01637 0.01526 0.02987 2.17509 A2 2.12240 -0.00709 -0.00608 -0.00836 -0.01643 2.10596 A3 1.99755 -0.00283 -0.00978 0.01268 0.00098 1.99853 A4 2.10027 0.00571 0.00043 0.02402 0.02407 2.12434 A5 2.21590 -0.00914 -0.00345 -0.02140 -0.02523 2.19067 A6 1.96353 0.00352 0.00263 0.00185 0.00409 1.96763 A7 2.16341 -0.01104 0.00065 -0.04533 -0.04470 2.11871 A8 2.14869 0.01596 0.00022 0.05823 0.05843 2.20711 A9 1.97104 -0.00492 -0.00087 -0.01308 -0.01397 1.95707 A10 2.17184 0.02005 0.01719 0.03795 0.05408 2.22592 A11 1.98592 -0.00737 -0.01074 0.00370 -0.00822 1.97770 A12 2.11241 -0.01202 -0.00633 -0.02849 -0.03609 2.07632 A13 2.18082 0.00206 -0.00116 0.01843 0.01633 2.19716 A14 1.98251 0.00040 0.00081 -0.00374 -0.00386 1.97865 A15 2.11694 -0.00216 -0.00014 -0.00847 -0.00955 2.10738 A16 2.25473 -0.00271 -0.00031 -0.00502 -0.00592 2.24881 A17 1.90021 0.00298 -0.00029 0.01289 0.01200 1.91222 A18 2.12386 0.00011 0.00035 -0.00200 -0.00226 2.12161 A19 2.02870 0.00111 0.00004 0.00059 0.00063 2.02933 A20 2.03714 -0.00122 0.00029 -0.00331 -0.00302 2.03412 A21 1.92234 -0.00137 0.00048 -0.00647 -0.00600 1.91634 A22 1.91399 -0.00037 0.00012 -0.00297 -0.00285 1.91114 A23 1.79343 -0.00041 0.00009 -0.00055 -0.00047 1.79297 A24 1.92395 0.00090 -0.00020 0.00407 0.00386 1.92781 A25 1.95380 0.00048 0.00001 0.00084 0.00084 1.95464 A26 1.95235 0.00060 -0.00045 0.00434 0.00389 1.95624 A27 1.78786 -0.00023 0.00028 -0.00236 -0.00208 1.78579 A28 1.91591 -0.00008 0.00013 0.00013 0.00026 1.91617 A29 1.90523 0.00044 0.00002 0.00148 0.00150 1.90673 A30 1.96435 -0.00021 -0.00053 0.00024 -0.00029 1.96405 A31 1.94665 0.00050 0.00009 0.00309 0.00318 1.94984 A32 1.93758 -0.00038 0.00004 -0.00248 -0.00244 1.93514 D1 -0.20726 0.00347 0.00458 0.11166 0.11608 -0.09118 D2 3.03095 0.00204 0.00865 0.04945 0.05764 3.08859 D3 -3.13473 -0.00103 0.00250 -0.00481 -0.00185 -3.13657 D4 0.10349 -0.00246 0.00657 -0.06702 -0.06030 0.04320 D5 2.76121 -0.00204 -0.07710 -0.07213 -0.15008 2.61113 D6 -0.55216 0.00073 -0.07745 0.01065 -0.06670 -0.61886 D7 -0.58053 0.00153 -0.07509 0.03430 -0.04086 -0.62139 D8 2.38929 0.00431 -0.07544 0.11708 0.04252 2.43181 D9 -2.56645 0.00266 0.08387 -0.04065 0.04303 -2.52342 D10 0.67590 -0.00184 0.08638 -0.10815 -0.02191 0.65399 D11 0.66539 0.00116 0.08779 -0.09994 -0.01201 0.65338 D12 -2.37545 -0.00334 0.09030 -0.16744 -0.07695 -2.45239 D13 3.08283 0.00102 -0.00408 0.03477 0.03020 3.11302 D14 0.12480 -0.00270 -0.00361 -0.05731 -0.06058 0.06422 D15 -0.07124 0.00043 -0.00099 0.01557 0.01424 -0.05701 D16 -3.02927 -0.00328 -0.00052 -0.07651 -0.07654 -3.10580 D17 3.00272 0.00201 -0.01195 0.05955 0.04789 3.05061 D18 -0.05742 -0.00220 -0.00679 -0.02665 -0.03358 -0.09100 D19 -0.15010 0.00142 -0.00918 0.04197 0.03292 -0.11718 D20 3.07294 -0.00278 -0.00403 -0.04423 -0.04855 3.02439 D21 -3.13599 0.00174 -0.00416 0.03467 0.03006 -3.10593 D22 0.08372 -0.00250 0.00088 -0.04940 -0.04807 0.03564 D23 3.04103 0.00298 0.00256 0.04713 0.04978 3.09081 D24 -0.00881 -0.00091 0.00489 -0.01404 -0.00924 -0.01805 D25 -3.10983 0.00038 0.00276 -0.00129 0.00147 -3.10836 D26 -1.01938 -0.00003 0.00235 -0.00223 0.00012 -1.01926 D27 1.10808 -0.00027 0.00250 -0.00426 -0.00177 1.10631 D28 -1.00453 -0.00006 0.00097 0.00047 0.00143 -1.00310 D29 1.11576 -0.00006 0.00111 -0.00056 0.00056 1.11632 D30 -3.08875 0.00024 0.00069 0.00282 0.00350 -3.08525 Item Value Threshold Converged? Maximum Force 0.024495 0.000450 NO RMS Force 0.005652 0.000300 NO Maximum Displacement 0.343259 0.001800 NO RMS Displacement 0.112888 0.001200 NO Predicted change in Energy=-4.013796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054791 1.143905 -0.185024 2 6 0 0.988228 1.443145 -1.023615 3 6 0 -2.618889 1.172640 0.071831 4 6 0 -1.419800 1.750752 -0.275679 5 1 0 0.860239 2.106430 -1.891866 6 1 0 -3.558057 1.719361 -0.011597 7 6 0 -2.820650 -0.211045 0.551878 8 6 0 2.358790 0.904825 -0.913814 9 8 0 -3.867339 -0.683024 0.939110 10 8 0 3.408151 1.451253 -1.152541 11 8 0 -1.672683 -0.970220 0.527574 12 8 0 2.306071 -0.416928 -0.515230 13 6 0 3.574599 -1.117743 -0.421720 14 1 0 4.088486 -1.084918 -1.387889 15 1 0 4.191214 -0.655119 0.355461 16 1 0 3.269347 -2.134431 -0.154057 17 6 0 -1.809180 -2.357798 0.944022 18 1 0 -0.780340 -2.725473 0.872358 19 1 0 -2.199908 -2.401381 1.965335 20 1 0 -2.475204 -2.879440 0.248876 21 1 0 0.094078 0.480876 0.682761 22 1 0 -1.407405 2.804586 -0.586191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371374 0.000000 3 C 2.577091 3.779480 0.000000 4 C 1.496574 2.540203 1.375788 0.000000 5 H 2.162647 1.100086 4.102731 2.817294 0.000000 6 H 3.554449 4.665746 1.089909 2.154732 4.817321 7 C 3.166843 4.441405 1.478424 2.548702 4.989140 8 C 2.532522 1.476579 5.081389 3.924354 2.155481 9 O 4.374571 5.652381 2.398810 3.659156 6.176202 10 O 3.608672 2.423368 6.156454 4.916065 2.732712 11 O 2.755884 3.912923 2.386390 2.848308 4.662098 12 O 2.849369 2.335602 5.208320 4.317214 3.217591 13 C 4.282936 3.689138 6.621838 5.761390 4.463672 14 H 4.856056 4.016889 7.226080 6.294383 4.567305 15 H 4.642970 4.069850 7.056816 6.137592 4.875657 16 H 4.668869 4.331129 6.757149 6.090775 5.177710 17 C 4.076095 5.113145 3.725633 4.303426 5.924305 18 H 4.076342 4.909167 4.383651 4.665136 5.803423 19 H 4.668472 5.820517 4.066267 4.782356 6.675542 20 H 4.715291 5.683250 4.058490 4.777836 6.369211 21 H 1.102189 2.153412 2.865652 2.196137 3.139766 22 H 2.179073 2.789968 2.136336 1.098697 2.708213 6 7 8 9 10 6 H 0.000000 7 C 2.141901 0.000000 8 C 6.040410 5.497274 0.000000 9 O 2.602106 1.211722 6.687247 0.000000 10 O 7.064113 6.668301 1.206951 7.865296 0.000000 11 O 3.328542 1.376506 4.673989 2.251301 5.873771 12 O 6.261420 5.240647 1.381550 6.347984 2.260718 13 C 7.687142 6.532167 2.410628 7.577814 2.676106 14 H 8.260012 7.229282 2.678745 8.298891 2.636362 15 H 8.113205 7.028658 2.720710 8.079709 2.706300 16 H 7.841266 6.425405 3.262426 7.364365 3.724696 17 C 4.538173 2.405286 5.609656 2.653471 6.791538 18 H 5.315415 3.253909 5.120900 3.702109 6.252097 19 H 4.767950 2.679693 6.324732 2.605036 7.484268 20 H 4.731743 2.707670 6.248200 2.690484 7.438597 21 H 3.918427 2.998587 2.803160 4.136810 3.910632 22 H 2.476525 3.519444 4.230917 4.532244 5.034068 11 12 13 14 15 11 O 0.000000 12 O 4.150187 0.000000 13 C 5.334499 1.452256 0.000000 14 H 6.072332 2.093979 1.094824 0.000000 15 H 5.874879 2.090121 1.094645 1.798485 0.000000 16 H 5.122857 2.002040 1.094749 1.815161 1.815988 17 C 1.455140 4.778251 5.691051 6.468423 6.265002 18 H 1.999016 4.096427 4.819225 5.612986 5.410167 19 H 2.096031 5.513175 6.378925 7.247144 6.818179 20 H 2.089696 5.432164 6.336670 6.998667 7.028520 21 H 2.291551 2.670983 3.986162 4.763885 4.264286 22 H 3.944617 4.916613 6.342876 6.780544 6.648368 16 17 18 19 20 16 H 0.000000 17 C 5.200683 0.000000 18 H 4.219340 1.094911 0.000000 19 H 5.871613 1.094371 1.820661 0.000000 20 H 5.806656 1.094955 1.812456 1.802931 0.000000 21 H 4.197908 3.427640 3.328848 3.900612 4.252198 22 H 6.815617 5.399368 5.753444 5.851532 5.843430 21 22 21 H 0.000000 22 H 3.043734 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194570 1.028384 -0.239505 2 6 0 -1.439908 1.316033 0.257546 3 6 0 2.326392 1.504371 0.004598 4 6 0 1.010624 1.899312 -0.070029 5 1 0 -1.618026 2.190475 0.900828 6 1 0 3.132601 2.231169 0.103045 7 6 0 2.827834 0.113592 -0.000506 8 6 0 -2.655341 0.503932 0.048980 9 8 0 3.992031 -0.221650 -0.023502 10 8 0 -3.796693 0.871200 -0.089442 11 8 0 1.824608 -0.828587 0.024076 12 8 0 -2.325277 -0.837390 0.073349 13 6 0 -3.424059 -1.778581 -0.052698 14 1 0 -4.154829 -1.604287 0.743691 15 1 0 -3.893539 -1.662784 -1.034751 16 1 0 -2.925269 -2.747305 0.053403 17 6 0 2.248587 -2.219925 0.067123 18 1 0 1.294052 -2.755805 0.044187 19 1 0 2.875815 -2.443156 -0.801439 20 1 0 2.793469 -2.402552 0.999152 21 1 0 -0.036657 0.150115 -0.886442 22 1 0 0.777688 2.972836 -0.090576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7010537 0.4250863 0.3432416 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 401.6825462069 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000867 -0.000386 -0.010926 Ang= -1.26 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) = -0.217734209573 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9944 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 0.012824333 0.013716282 -0.016117489 2 6 -0.037045578 -0.004918860 0.017218606 3 6 0.048086702 0.010548416 -0.012455036 4 6 -0.015538229 -0.019728400 0.011588284 5 1 0.000455614 -0.001161191 0.003262586 6 1 -0.000699076 0.002437869 -0.000118208 7 6 -0.003527561 0.001935137 0.000394835 8 6 -0.005863505 -0.003133706 0.002415461 9 8 -0.000194671 0.000073106 -0.000111866 10 8 0.000981691 0.001924668 -0.000515748 11 8 0.002881911 0.001583272 -0.001161298 12 8 -0.000244165 -0.000174329 0.000322719 13 6 0.000552627 0.000375711 0.000504060 14 1 -0.000149674 -0.000052950 -0.000115367 15 1 -0.000117071 -0.000054327 0.000075322 16 1 -0.000160615 0.000162408 -0.000046989 17 6 0.000213172 0.000179865 -0.000501061 18 1 0.000232894 0.000097718 0.000346681 19 1 0.000048476 -0.000046030 -0.000013573 20 1 -0.000235563 0.000115806 0.000291664 21 1 -0.000868479 -0.001956189 -0.003425302 22 1 -0.001633231 -0.001924276 -0.001838283 ------------------------------------------------------------------- Cartesian Forces: Max 0.048086702 RMS 0.009357389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029407284 RMS 0.005247868 Search for a local minimum. Step number 34 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 DE= -3.99D-03 DEPred=-4.01D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D+00 9.3755D-01 Trust test= 9.94D-01 RLast= 3.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 ITU= 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00603 0.00650 0.00979 0.00993 Eigenvalues --- 0.01201 0.01842 0.01890 0.01915 0.02038 Eigenvalues --- 0.02343 0.02784 0.03212 0.04300 0.05026 Eigenvalues --- 0.10241 0.10263 0.10865 0.10933 0.11320 Eigenvalues --- 0.14194 0.15100 0.15936 0.16001 0.16005 Eigenvalues --- 0.16013 0.16016 0.16040 0.16242 0.18949 Eigenvalues --- 0.20957 0.21626 0.23234 0.24663 0.24949 Eigenvalues --- 0.25090 0.25315 0.27440 0.29657 0.30933 Eigenvalues --- 0.32245 0.32511 0.34163 0.34177 0.34286 Eigenvalues --- 0.34309 0.34339 0.34347 0.35576 0.37707 Eigenvalues --- 0.38125 0.38823 0.40584 0.49541 0.50237 Eigenvalues --- 0.57466 0.88464 0.98594 1.047991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.54570346D-03 EMin= 7.56378428D-04 Quartic linear search produced a step of 0.20297. Iteration 1 RMS(Cart)= 0.09355945 RMS(Int)= 0.00558310 Iteration 2 RMS(Cart)= 0.00899384 RMS(Int)= 0.00052897 Iteration 3 RMS(Cart)= 0.00006869 RMS(Int)= 0.00052753 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00052753 Iteration 1 RMS(Cart)= 0.00023827 RMS(Int)= 0.00006173 Iteration 2 RMS(Cart)= 0.00005345 RMS(Int)= 0.00006688 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00006931 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00006991 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00007005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59152 -0.02029 0.00018 -0.00137 0.00023 2.59175 R2 2.82811 -0.00450 -0.00611 -0.01860 -0.02344 2.80467 R3 2.08284 -0.00164 0.00539 0.00767 0.01306 2.09589 R4 7.14218 -0.02941 0.00000 0.00000 0.00000 7.14218 R5 2.07886 -0.00333 -0.00063 -0.00593 -0.00655 2.07231 R6 2.79033 -0.00410 0.00068 -0.00891 -0.00823 2.78210 R7 2.59986 -0.02377 -0.00182 -0.01813 -0.01851 2.58135 R8 2.05963 0.00183 0.00082 0.00892 0.00974 2.06937 R9 2.79382 -0.00385 -0.00148 -0.00608 -0.00756 2.78626 R10 2.07624 -0.00134 0.00232 0.00473 0.00705 2.08328 R11 2.28982 0.00010 -0.00191 -0.00011 -0.00202 2.28780 R12 2.60122 0.00157 0.00193 0.00708 0.00902 2.61024 R13 2.28081 0.00183 0.00009 0.00330 0.00338 2.28419 R14 2.61075 -0.00003 0.00013 0.00073 0.00085 2.61160 R15 2.74982 -0.00032 0.00018 -0.00105 -0.00087 2.74895 R16 2.74437 -0.00007 -0.00090 0.00076 -0.00014 2.74423 R17 2.06892 0.00003 -0.00034 0.00046 0.00012 2.06904 R18 2.06858 -0.00004 -0.00013 0.00015 0.00002 2.06860 R19 2.06878 -0.00012 -0.00021 -0.00010 -0.00031 2.06847 R20 2.06908 0.00016 -0.00027 -0.00015 -0.00041 2.06867 R21 2.06806 -0.00003 0.00002 0.00000 0.00003 2.06809 R22 2.06916 -0.00010 -0.00003 -0.00017 -0.00020 2.06897 A1 2.17509 0.01042 0.00606 0.01207 0.01716 2.19225 A2 2.10596 -0.00566 -0.00334 -0.01354 -0.01924 2.08673 A3 1.99853 -0.00468 0.00020 0.00780 0.00562 2.00416 A4 2.12434 0.00309 0.00489 0.01139 0.01579 2.14013 A5 2.19067 -0.00658 -0.00512 -0.02828 -0.03388 2.15679 A6 1.96763 0.00352 0.00083 0.01816 0.01851 1.98614 A7 2.11871 -0.00030 -0.00907 -0.00958 -0.01870 2.10001 A8 2.20711 -0.00279 0.01186 -0.00014 0.01167 2.21878 A9 1.95707 0.00310 -0.00284 0.01018 0.00729 1.96436 A10 2.22592 0.00538 0.01098 -0.00555 0.00539 2.23131 A11 1.97770 -0.00113 -0.00167 0.01652 0.01357 1.99126 A12 2.07632 -0.00424 -0.00733 -0.00726 -0.01589 2.06043 A13 2.19716 0.00291 0.00332 0.01201 0.01512 2.21228 A14 1.97865 -0.00621 -0.00078 -0.01752 -0.01851 1.96014 A15 2.10738 0.00330 -0.00194 0.00551 0.00337 2.11076 A16 2.24881 -0.00191 -0.00120 -0.00896 -0.01056 2.23825 A17 1.91222 0.00101 0.00244 0.00800 0.01004 1.92226 A18 2.12161 0.00094 -0.00046 0.00190 0.00105 2.12266 A19 2.02933 0.00048 0.00013 -0.00011 0.00002 2.02935 A20 2.03412 -0.00043 -0.00061 -0.00192 -0.00254 2.03159 A21 1.91634 -0.00012 -0.00122 -0.00008 -0.00130 1.91504 A22 1.91114 0.00003 -0.00058 0.00043 -0.00015 1.91099 A23 1.79297 -0.00035 -0.00009 -0.00170 -0.00180 1.79117 A24 1.92781 0.00025 0.00078 0.00163 0.00241 1.93022 A25 1.95464 0.00007 0.00017 -0.00080 -0.00063 1.95401 A26 1.95624 0.00007 0.00079 0.00030 0.00108 1.95732 A27 1.78579 -0.00003 -0.00042 0.00144 0.00102 1.78680 A28 1.91617 -0.00008 0.00005 -0.00130 -0.00125 1.91493 A29 1.90673 0.00012 0.00030 0.00037 0.00067 1.90740 A30 1.96405 -0.00021 -0.00006 -0.00121 -0.00127 1.96278 A31 1.94984 0.00040 0.00065 0.00311 0.00376 1.95359 A32 1.93514 -0.00018 -0.00049 -0.00216 -0.00265 1.93249 D1 -0.09118 0.00053 0.02356 0.06273 0.08587 -0.00531 D2 3.08859 -0.00024 0.01170 0.01813 0.02929 3.11788 D3 -3.13657 -0.00024 -0.00037 -0.02207 -0.02190 3.12471 D4 0.04320 -0.00101 -0.01224 -0.06667 -0.07848 -0.03528 D5 2.61113 0.00251 -0.03046 0.08570 0.05466 2.66578 D6 -0.61886 0.00232 -0.01354 0.13568 0.12216 -0.49670 D7 -0.62139 0.00312 -0.00829 0.16477 0.15667 -0.46472 D8 2.43181 0.00293 0.00863 0.21475 0.22417 2.65598 D9 -2.52342 0.00053 0.00873 -0.09930 -0.09071 -2.61413 D10 0.65399 -0.00068 -0.00445 -0.12988 -0.13432 0.51967 D11 0.65338 -0.00019 -0.00244 -0.14042 -0.14286 0.51052 D12 -2.45239 -0.00140 -0.01562 -0.17099 -0.18647 -2.63886 D13 3.11302 -0.00012 0.00613 0.02842 0.03422 -3.13594 D14 0.06422 -0.00009 -0.01229 -0.02510 -0.03697 0.02726 D15 -0.05701 0.00041 0.00289 0.05022 0.05268 -0.00432 D16 -3.10580 0.00043 -0.01553 -0.00330 -0.01850 -3.12430 D17 3.05061 -0.00022 0.00972 0.00504 0.01476 3.06537 D18 -0.09100 0.00023 -0.00682 0.01724 0.01032 -0.08068 D19 -0.11718 0.00022 0.00668 0.02486 0.03164 -0.08554 D20 3.02439 0.00067 -0.00985 0.03706 0.02721 3.05160 D21 -3.10593 -0.00066 0.00610 -0.02178 -0.01579 -3.12172 D22 0.03564 -0.00024 -0.00976 -0.01028 -0.01993 0.01571 D23 3.09081 0.00110 0.01010 0.04085 0.05110 -3.14128 D24 -0.01805 0.00007 -0.00187 0.01319 0.01117 -0.00688 D25 -3.10836 0.00026 0.00030 -0.00237 -0.00207 -3.11043 D26 -1.01926 -0.00004 0.00003 -0.00359 -0.00356 -1.02282 D27 1.10631 -0.00024 -0.00036 -0.00684 -0.00720 1.09911 D28 -1.00310 -0.00014 0.00029 -0.00291 -0.00261 -1.00571 D29 1.11632 0.00012 0.00011 -0.00067 -0.00055 1.11577 D30 -3.08525 0.00003 0.00071 -0.00103 -0.00032 -3.08557 Item Value Threshold Converged? Maximum Force 0.015933 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.383484 0.001800 NO RMS Displacement 0.095054 0.001200 NO Predicted change in Energy=-2.107885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054488 1.145778 -0.239758 2 6 0 1.000671 1.515342 -1.034155 3 6 0 -2.596145 1.158416 0.070373 4 6 0 -1.411311 1.746472 -0.270649 5 1 0 0.924403 2.309361 -1.786678 6 1 0 -3.533599 1.719373 -0.004898 7 6 0 -2.799926 -0.221970 0.546752 8 6 0 2.338493 0.907179 -0.945764 9 8 0 -3.842265 -0.714173 0.916807 10 8 0 3.409030 1.416706 -1.181109 11 8 0 -1.632187 -0.959591 0.531659 12 8 0 2.237648 -0.405188 -0.524512 13 6 0 3.484295 -1.137632 -0.389503 14 1 0 4.018061 -1.137951 -1.345472 15 1 0 4.095809 -0.676789 0.392763 16 1 0 3.143964 -2.139840 -0.110450 17 6 0 -1.740121 -2.345063 0.961674 18 1 0 -0.704528 -2.693263 0.893442 19 1 0 -2.128165 -2.385142 1.984167 20 1 0 -2.399603 -2.886331 0.275519 21 1 0 0.074639 0.324481 0.494338 22 1 0 -1.429715 2.800079 -0.594560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371497 0.000000 3 C 2.560540 3.779480 0.000000 4 C 1.484169 2.540477 1.365994 0.000000 5 H 2.169128 1.096619 4.143378 2.840907 0.000000 6 H 3.533891 4.654096 1.095061 2.139033 4.837005 7 C 3.166506 4.467892 1.474424 2.543847 5.071801 8 C 2.506339 1.472224 5.044434 3.901439 2.161690 9 O 4.375422 5.677237 2.403301 3.657098 6.258731 10 O 3.599375 2.414853 6.139630 4.916642 2.708674 11 O 2.741677 3.938148 2.372330 2.831124 4.753618 12 O 2.782169 2.340573 5.115105 4.243700 3.269013 13 C 4.214187 3.690832 6.515757 5.683234 4.515186 14 H 4.798299 4.030078 7.143224 6.241252 4.652885 15 H 4.576767 4.052334 6.946521 6.053155 4.870818 16 H 4.587167 4.336738 6.622692 5.989960 5.247054 17 C 4.058419 5.137899 3.715045 4.285720 6.026342 18 H 4.055234 4.933122 4.369335 4.643910 5.904465 19 H 4.659761 5.840690 4.054431 4.761125 6.750985 20 H 4.692864 5.714178 4.054712 4.768426 6.503606 21 H 1.109098 2.147551 2.829891 2.194382 3.140841 22 H 2.180332 2.783984 2.120791 1.102427 2.683994 6 7 8 9 10 6 H 0.000000 7 C 2.147419 0.000000 8 C 6.002196 5.468632 0.000000 9 O 2.620489 1.210651 6.655804 0.000000 10 O 7.048062 6.649955 1.208741 7.843671 0.000000 11 O 3.328680 1.381277 4.629677 2.256770 5.830457 12 O 6.171795 5.153477 1.382001 6.256054 2.263306 13 C 7.586913 6.419225 2.409054 7.454143 2.675248 14 H 8.184682 7.134738 2.676429 8.190374 2.631389 15 H 8.006722 6.912433 2.718228 7.955441 2.707667 16 H 7.713269 6.280125 3.260499 7.203831 3.723653 17 C 4.546479 2.408916 5.554321 2.660982 6.727271 18 H 5.318084 3.258554 5.060220 3.709816 6.173894 19 H 4.772701 2.682674 6.274943 2.620979 7.425197 20 H 4.751536 2.707886 6.191268 2.685292 7.374151 21 H 3.900557 2.926514 2.745626 4.074239 3.888218 22 H 2.437613 3.508967 4.231526 4.522676 5.066677 11 12 13 14 15 11 O 0.000000 12 O 4.049504 0.000000 13 C 5.201791 1.452182 0.000000 14 H 5.956571 2.093034 1.094889 0.000000 15 H 5.736655 2.089958 1.094654 1.800049 0.000000 16 H 4.961544 2.000469 1.094585 1.814692 1.816521 17 C 1.454681 4.668458 5.529746 6.319549 6.096300 18 H 1.999264 3.987766 4.648889 5.452942 5.230686 19 H 2.094748 5.410546 6.220153 7.100569 6.647472 20 H 2.089704 5.319794 6.174177 6.846229 6.861938 21 H 2.136233 2.499816 3.813753 4.590663 4.145198 22 H 3.929947 4.871159 6.300406 6.763891 6.602638 16 17 18 19 20 16 H 0.000000 17 C 5.004583 0.000000 18 H 4.015590 1.094692 0.000000 19 H 5.678287 1.094385 1.819715 0.000000 20 H 5.606903 1.094850 1.814493 1.801207 0.000000 21 H 3.982387 3.261629 3.142159 3.796577 4.059442 22 H 6.749496 5.384302 5.737321 5.833025 5.833779 21 22 21 H 0.000000 22 H 3.094732 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212579 1.040567 -0.204002 2 6 0 -1.472239 1.375295 0.222871 3 6 0 2.298141 1.502657 -0.006217 4 6 0 0.993609 1.898274 -0.093525 5 1 0 -1.698445 2.335575 0.701688 6 1 0 3.097180 2.246860 0.076604 7 6 0 2.810055 0.119986 0.003294 8 6 0 -2.645044 0.499551 0.064610 9 8 0 3.971219 -0.222592 0.007128 10 8 0 -3.802744 0.817512 -0.075692 11 8 0 1.793691 -0.815336 0.013477 12 8 0 -2.255162 -0.826154 0.085261 13 6 0 -3.311148 -1.812143 -0.061549 14 1 0 -4.057005 -1.675139 0.728204 15 1 0 -3.772447 -1.709034 -1.048888 16 1 0 -2.771424 -2.758438 0.044938 17 6 0 2.203098 -2.210757 0.049294 18 1 0 1.244018 -2.737548 0.017560 19 1 0 2.831406 -2.433592 -0.818607 20 1 0 2.745573 -2.404673 0.980322 21 1 0 -0.037613 0.048328 -0.667625 22 1 0 0.779357 2.979628 -0.104238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6954408 0.4350658 0.3489864 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 403.0697842288 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001755 0.000235 -0.002992 Ang= 0.40 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) = -0.220152522164 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9944 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 0.014800591 0.005632701 -0.015944174 2 6 -0.037795291 -0.003894559 0.019625786 3 6 0.035036343 0.011221769 -0.008522471 4 6 -0.010699940 -0.010395732 0.003504796 5 1 0.000001459 -0.001767290 0.001765601 6 1 -0.000272645 0.000346103 0.000328211 7 6 -0.000618459 -0.001135908 -0.000108487 8 6 -0.000709294 -0.000854537 0.003024971 9 8 0.000408059 0.000364961 -0.000012941 10 8 -0.000025525 -0.000195833 -0.001065514 11 8 -0.000349900 0.000647267 -0.000145404 12 8 0.000133026 0.000099935 -0.000341232 13 6 0.000311856 0.000030303 0.000038448 14 1 0.000081078 -0.000036854 -0.000049636 15 1 -0.000102538 -0.000042034 -0.000025603 16 1 -0.000013171 0.000004883 0.000043447 17 6 0.000000889 0.000451208 -0.000383238 18 1 0.000163105 -0.000060809 0.000196071 19 1 0.000113471 -0.000075786 0.000065099 20 1 -0.000056562 0.000005651 0.000117466 21 1 -0.000202957 0.001712707 -0.002017153 22 1 -0.000203595 -0.002058145 -0.000094045 ------------------------------------------------------------------- Cartesian Forces: Max 0.037795291 RMS 0.007811685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024898467 RMS 0.004054823 Search for a local minimum. Step number 35 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 DE= -2.42D-03 DEPred=-2.11D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 5.0454D+00 1.3615D+00 Trust test= 1.15D+00 RLast= 4.54D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 ITU= 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00580 0.00680 0.00979 0.00993 Eigenvalues --- 0.01201 0.01881 0.01908 0.02003 0.02100 Eigenvalues --- 0.02337 0.02758 0.03382 0.04591 0.05072 Eigenvalues --- 0.10235 0.10271 0.10863 0.10900 0.11237 Eigenvalues --- 0.14159 0.15149 0.15900 0.15961 0.16003 Eigenvalues --- 0.16010 0.16013 0.16019 0.16231 0.16618 Eigenvalues --- 0.20695 0.21158 0.23237 0.24339 0.24950 Eigenvalues --- 0.25094 0.25310 0.26931 0.29626 0.30292 Eigenvalues --- 0.31676 0.32324 0.34159 0.34177 0.34286 Eigenvalues --- 0.34311 0.34339 0.34347 0.36026 0.37713 Eigenvalues --- 0.38166 0.38816 0.40712 0.49486 0.50227 Eigenvalues --- 0.51440 0.74496 0.98507 1.038161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87972252D-03 EMin= 8.29803888D-04 Quartic linear search produced a step of 0.43311. Iteration 1 RMS(Cart)= 0.09153281 RMS(Int)= 0.00355911 Iteration 2 RMS(Cart)= 0.00777199 RMS(Int)= 0.00053091 Iteration 3 RMS(Cart)= 0.00004582 RMS(Int)= 0.00053083 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00053083 Iteration 1 RMS(Cart)= 0.00041073 RMS(Int)= 0.00011562 Iteration 2 RMS(Cart)= 0.00009380 RMS(Int)= 0.00012539 Iteration 3 RMS(Cart)= 0.00002142 RMS(Int)= 0.00013008 Iteration 4 RMS(Cart)= 0.00000489 RMS(Int)= 0.00013126 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00013154 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59175 -0.02137 0.00010 -0.02000 -0.01721 2.57455 R2 2.80467 -0.00112 -0.01015 -0.00665 -0.01444 2.79024 R3 2.09589 -0.00263 0.00565 -0.00421 0.00144 2.09733 R4 7.14218 -0.02490 0.00000 0.00000 0.00000 7.14218 R5 2.07231 -0.00249 -0.00284 -0.00531 -0.00815 2.06416 R6 2.78210 0.00021 -0.00356 0.00490 0.00134 2.78344 R7 2.58135 -0.01366 -0.00802 -0.01361 -0.01890 2.56246 R8 2.06937 0.00039 0.00422 0.00379 0.00801 2.07738 R9 2.78626 -0.00022 -0.00327 0.00824 0.00497 2.79123 R10 2.08328 -0.00194 0.00305 -0.00571 -0.00265 2.08063 R11 2.28780 -0.00050 -0.00088 -0.00036 -0.00123 2.28657 R12 2.61024 -0.00062 0.00391 -0.00149 0.00242 2.61266 R13 2.28419 0.00010 0.00146 0.00236 0.00383 2.28802 R14 2.61160 -0.00019 0.00037 0.00050 0.00087 2.61247 R15 2.74895 -0.00032 -0.00038 -0.00041 -0.00079 2.74816 R16 2.74423 0.00026 -0.00006 0.00134 0.00128 2.74550 R17 2.06904 0.00008 0.00005 0.00069 0.00075 2.06979 R18 2.06860 -0.00009 0.00001 -0.00015 -0.00014 2.06846 R19 2.06847 0.00001 -0.00013 0.00017 0.00004 2.06850 R20 2.06867 0.00016 -0.00018 0.00064 0.00046 2.06913 R21 2.06809 0.00002 0.00001 0.00016 0.00017 2.06825 R22 2.06897 -0.00004 -0.00009 -0.00014 -0.00023 2.06874 A1 2.19225 0.00459 0.00743 -0.00771 0.00070 2.19296 A2 2.08673 -0.00249 -0.00833 -0.00248 -0.01237 2.07435 A3 2.00416 -0.00208 0.00244 0.01080 0.01168 2.01584 A4 2.14013 0.00082 0.00684 0.00391 0.01056 2.15069 A5 2.15679 -0.00201 -0.01468 -0.00958 -0.02444 2.13235 A6 1.98614 0.00119 0.00802 0.00590 0.01373 1.99987 A7 2.10001 0.00037 -0.00810 0.00060 -0.00753 2.09248 A8 2.21878 -0.00081 0.00505 0.01226 0.01728 2.23607 A9 1.96436 0.00044 0.00316 -0.01284 -0.00972 1.95464 A10 2.23131 0.00433 0.00233 0.00629 0.00979 2.24110 A11 1.99126 -0.00200 0.00588 0.00091 0.00577 1.99704 A12 2.06043 -0.00235 -0.00688 -0.00754 -0.01544 2.04500 A13 2.21228 0.00062 0.00655 -0.00422 0.00232 2.21460 A14 1.96014 -0.00154 -0.00802 0.00427 -0.00375 1.95639 A15 2.11076 0.00091 0.00146 -0.00002 0.00144 2.11219 A16 2.23825 -0.00056 -0.00457 -0.00222 -0.00692 2.23133 A17 1.92226 0.00093 0.00435 0.00626 0.01049 1.93274 A18 2.12266 -0.00036 0.00045 -0.00392 -0.00359 2.11907 A19 2.02935 0.00048 0.00001 0.00207 0.00208 2.03143 A20 2.03159 -0.00019 -0.00110 -0.00111 -0.00221 2.02938 A21 1.91504 0.00013 -0.00056 0.00121 0.00064 1.91568 A22 1.91099 -0.00009 -0.00006 -0.00006 -0.00012 1.91087 A23 1.79117 -0.00004 -0.00078 0.00027 -0.00051 1.79066 A24 1.93022 0.00002 0.00104 -0.00028 0.00076 1.93098 A25 1.95401 0.00001 -0.00027 0.00018 -0.00010 1.95391 A26 1.95732 -0.00004 0.00047 -0.00120 -0.00073 1.95659 A27 1.78680 0.00008 0.00044 0.00264 0.00308 1.78988 A28 1.91493 0.00004 -0.00054 -0.00018 -0.00072 1.91420 A29 1.90740 0.00011 0.00029 0.00041 0.00070 1.90811 A30 1.96278 -0.00023 -0.00055 -0.00265 -0.00320 1.95958 A31 1.95359 0.00009 0.00163 0.00061 0.00224 1.95583 A32 1.93249 -0.00007 -0.00115 -0.00056 -0.00171 1.93078 D1 -0.00531 -0.00118 0.03719 -0.06112 -0.02407 -0.02938 D2 3.11788 -0.00114 0.01269 -0.04505 -0.03252 3.08535 D3 3.12471 0.00066 -0.00949 0.00677 -0.00255 3.12216 D4 -0.03528 0.00069 -0.03399 0.02285 -0.01100 -0.04629 D5 2.66578 0.00342 0.02367 0.14050 0.16419 2.82998 D6 -0.49670 0.00209 0.05291 0.12060 0.17368 -0.32302 D7 -0.46472 0.00166 0.06786 0.07550 0.14345 -0.32127 D8 2.65598 0.00034 0.09709 0.05560 0.15293 2.80891 D9 -2.61413 -0.00075 -0.03929 -0.07766 -0.11699 -2.73112 D10 0.51967 0.00008 -0.05818 -0.06076 -0.11892 0.40075 D11 0.51052 -0.00072 -0.06187 -0.06287 -0.12475 0.38577 D12 -2.63886 0.00011 -0.08076 -0.04597 -0.12669 -2.76555 D13 -3.13594 -0.00096 0.01482 -0.03275 -0.01810 3.12914 D14 0.02726 0.00040 -0.01601 -0.01225 -0.02804 -0.00078 D15 -0.00432 -0.00077 0.02282 -0.02945 -0.00686 -0.01118 D16 -3.12430 0.00059 -0.00801 -0.00895 -0.01679 -3.14110 D17 3.06537 -0.00027 0.00639 -0.04129 -0.03492 3.03045 D18 -0.08068 0.00007 0.00447 -0.03203 -0.02759 -0.10826 D19 -0.08554 -0.00010 0.01371 -0.03815 -0.02441 -0.10995 D20 3.05160 0.00024 0.01178 -0.02889 -0.01708 3.03452 D21 -3.12172 -0.00038 -0.00684 -0.01239 -0.01923 -3.14095 D22 0.01571 -0.00006 -0.00863 -0.00375 -0.01238 0.00333 D23 -3.14128 -0.00027 0.02213 0.00695 0.02914 -3.11214 D24 -0.00688 0.00049 0.00484 0.02255 0.02733 0.02045 D25 -3.11043 0.00011 -0.00090 -0.00281 -0.00370 -3.11413 D26 -1.02282 -0.00010 -0.00154 -0.00454 -0.00608 -1.02890 D27 1.09911 -0.00009 -0.00312 -0.00508 -0.00820 1.09091 D28 -1.00571 0.00000 -0.00113 -0.00011 -0.00124 -1.00695 D29 1.11577 0.00005 -0.00024 0.00027 0.00003 1.11580 D30 -3.08557 -0.00005 -0.00014 -0.00100 -0.00114 -3.08672 Item Value Threshold Converged? Maximum Force 0.014699 0.000450 NO RMS Force 0.002648 0.000300 NO Maximum Displacement 0.374633 0.001800 NO RMS Displacement 0.089652 0.001200 NO Predicted change in Energy=-1.253089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048394 1.098915 -0.334723 2 6 0 1.020516 1.559767 -1.042649 3 6 0 -2.564428 1.149505 0.081776 4 6 0 -1.393483 1.707541 -0.313451 5 1 0 0.972895 2.431823 -1.698683 6 1 0 -3.491063 1.740088 0.049836 7 6 0 -2.798469 -0.220223 0.582535 8 6 0 2.349803 0.931550 -0.953939 9 8 0 -3.831814 -0.663417 1.029609 10 8 0 3.425801 1.432976 -1.192168 11 8 0 -1.664358 -1.006245 0.496352 12 8 0 2.244086 -0.380000 -0.529838 13 6 0 3.492236 -1.104732 -0.363465 14 1 0 4.047864 -1.106833 -1.307351 15 1 0 4.082782 -0.637260 0.430783 16 1 0 3.151067 -2.107463 -0.087258 17 6 0 -1.790829 -2.377145 0.964886 18 1 0 -0.779146 -2.771290 0.823356 19 1 0 -2.094102 -2.380671 2.016496 20 1 0 -2.527153 -2.903894 0.349425 21 1 0 0.076773 0.194372 0.296091 22 1 0 -1.425626 2.752891 -0.657632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362392 0.000000 3 C 2.550776 3.779480 0.000000 4 C 1.476530 2.526055 1.355994 0.000000 5 H 2.163345 1.092305 4.162574 2.836053 0.000000 6 H 3.522919 4.645469 1.099300 2.129056 4.843835 7 C 3.185028 4.515997 1.477055 2.548147 5.143976 8 C 2.482496 1.472932 5.026915 3.876154 2.168257 9 O 4.391069 5.725548 2.406520 3.656598 6.333191 10 O 3.594000 2.413261 6.130753 4.906427 2.696480 11 O 2.780958 4.020136 2.372606 2.844959 4.857324 12 O 2.735091 2.350063 5.082840 4.199590 3.299770 13 C 4.170485 3.697330 6.477886 5.637520 4.542809 14 H 4.752963 4.042976 7.123421 6.206189 4.704324 15 H 4.546088 4.046653 6.892005 6.003453 4.860586 16 H 4.536369 4.347481 6.580524 5.937874 5.286421 17 C 4.099763 5.237665 3.716934 4.298451 6.152962 18 H 4.105318 5.047654 4.371477 4.661509 6.041748 19 H 4.671260 5.881009 4.052960 4.757415 6.809488 20 H 4.757603 5.869250 4.062397 4.794783 6.701863 21 H 1.109861 2.132411 2.816763 2.196104 3.128633 22 H 2.176390 2.748708 2.101056 1.101022 2.634345 6 7 8 9 10 6 H 0.000000 7 C 2.146223 0.000000 8 C 5.981389 5.494728 0.000000 9 O 2.617805 1.209999 6.685115 0.000000 10 O 7.034195 6.680133 1.210766 7.874270 0.000000 11 O 3.328449 1.382558 4.687417 2.258265 5.891572 12 O 6.141884 5.166262 1.382462 6.279233 2.263187 13 C 7.551840 6.422635 2.408373 7.468409 2.670416 14 H 8.172046 7.157515 2.676437 8.230876 2.617414 15 H 7.947329 6.895546 2.716954 7.937260 2.711360 16 H 7.677261 6.277521 3.260178 7.217568 3.719007 17 C 4.547496 2.411190 5.636859 2.665834 6.810516 18 H 5.320278 3.262454 5.163344 3.715434 6.278517 19 H 4.774924 2.686989 6.288289 2.634872 7.436986 20 H 4.752415 2.707405 6.339881 2.680397 7.524800 21 H 3.896067 2.919068 2.696789 4.068280 3.868467 22 H 2.406722 3.501731 4.202254 4.506404 5.056110 11 12 13 14 15 11 O 0.000000 12 O 4.089155 0.000000 13 C 5.228714 1.452857 0.000000 14 H 5.991072 2.094379 1.095284 0.000000 15 H 5.759346 2.090401 1.094579 1.800786 0.000000 16 H 4.974093 2.000654 1.094603 1.814975 1.816028 17 C 1.454264 4.743767 5.594134 6.392737 6.149128 18 H 2.001479 4.085258 4.736103 5.532663 5.324147 19 H 2.093935 5.413537 6.204790 7.098899 6.611192 20 H 2.089755 5.468809 6.322835 7.014641 6.988239 21 H 2.124411 2.389416 3.713229 4.475904 4.093636 22 H 3.939514 4.826813 6.257248 6.728944 6.558988 16 17 18 19 20 16 H 0.000000 17 C 5.059849 0.000000 18 H 4.088577 1.094936 0.000000 19 H 5.657935 1.094473 1.818042 0.000000 20 H 5.750407 1.094728 1.815964 1.800117 0.000000 21 H 3.859622 3.247757 3.131415 3.781975 4.047534 22 H 6.700335 5.392884 5.755679 5.826772 5.850362 21 22 21 H 0.000000 22 H 3.116538 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244833 1.014671 -0.107922 2 6 0 -1.515766 1.395736 0.201318 3 6 0 2.255421 1.512157 -0.020184 4 6 0 0.950544 1.879590 -0.051970 5 1 0 -1.771183 2.397498 0.553973 6 1 0 3.040508 2.281076 0.009175 7 6 0 2.818364 0.146585 -0.020430 8 6 0 -2.665329 0.487030 0.052021 9 8 0 3.986952 -0.157249 -0.099058 10 8 0 -3.831195 0.781163 -0.090089 11 8 0 1.835826 -0.820913 0.079731 12 8 0 -2.253312 -0.832305 0.080264 13 6 0 -3.290797 -1.833997 -0.095903 14 1 0 -4.058664 -1.711435 0.675464 15 1 0 -3.727924 -1.735165 -1.094530 16 1 0 -2.739192 -2.772166 0.021263 17 6 0 2.288093 -2.203033 0.088860 18 1 0 1.347521 -2.760842 0.144173 19 1 0 2.842883 -2.415303 -0.830389 20 1 0 2.918682 -2.372095 0.967612 21 1 0 -0.064772 -0.028207 -0.442251 22 1 0 0.731794 2.958647 -0.046019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7013602 0.4309493 0.3463159 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 402.7873688078 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000909 -0.000219 -0.005922 Ang= 0.69 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) = -0.221628861074 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9943 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 0.010451578 0.003963008 -0.007454082 2 6 -0.028890585 -0.005981407 0.014242859 3 6 0.021888002 0.005235015 -0.005973531 4 6 -0.006426575 -0.005058833 0.000877391 5 1 0.000607816 -0.000517236 0.000271345 6 1 0.000294396 -0.000689366 0.000068525 7 6 0.002004404 -0.000410591 0.000361369 8 6 0.003448682 0.001085532 -0.000122014 9 8 0.000301723 0.000352254 -0.000376553 10 8 -0.002159663 -0.001334286 -0.000104876 11 8 -0.000905796 0.001199407 -0.000141269 12 8 0.000375901 0.000503912 -0.000117889 13 6 0.000121368 -0.000098672 -0.000296478 14 1 -0.000027523 0.000062491 0.000073992 15 1 -0.000122571 0.000041628 -0.000079414 16 1 -0.000072264 0.000012752 0.000007539 17 6 -0.000346246 0.000385404 -0.000219874 18 1 -0.000010474 0.000171871 -0.000035283 19 1 0.000087739 -0.000011538 0.000087144 20 1 0.000034535 -0.000096301 -0.000013765 21 1 -0.001605560 0.001199730 -0.000864076 22 1 0.000951117 -0.000014775 -0.000191059 ------------------------------------------------------------------- Cartesian Forces: Max 0.028890585 RMS 0.005362684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018632838 RMS 0.002708338 Search for a local minimum. Step number 36 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 DE= -1.48D-03 DEPred=-1.25D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D+00 1.2447D+00 Trust test= 1.18D+00 RLast= 4.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 ITU= -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00474 0.00678 0.00979 0.00993 Eigenvalues --- 0.01225 0.01888 0.01914 0.02004 0.02124 Eigenvalues --- 0.02373 0.02813 0.03440 0.04510 0.05045 Eigenvalues --- 0.10256 0.10275 0.10882 0.10892 0.11659 Eigenvalues --- 0.14201 0.15183 0.15935 0.15982 0.16005 Eigenvalues --- 0.16013 0.16017 0.16042 0.16237 0.17022 Eigenvalues --- 0.20457 0.21995 0.23367 0.23964 0.24942 Eigenvalues --- 0.25131 0.25296 0.26428 0.29345 0.30885 Eigenvalues --- 0.31409 0.32343 0.34159 0.34177 0.34286 Eigenvalues --- 0.34310 0.34339 0.34347 0.35744 0.37712 Eigenvalues --- 0.38428 0.38811 0.40772 0.46420 0.49830 Eigenvalues --- 0.50281 0.67831 0.98396 1.033651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.76635977D-04 EMin= 7.97117836D-04 Quartic linear search produced a step of 0.52547. Iteration 1 RMS(Cart)= 0.09286640 RMS(Int)= 0.00540755 Iteration 2 RMS(Cart)= 0.01020042 RMS(Int)= 0.00078379 Iteration 3 RMS(Cart)= 0.00008719 RMS(Int)= 0.00078268 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00078268 Iteration 1 RMS(Cart)= 0.00061449 RMS(Int)= 0.00017986 Iteration 2 RMS(Cart)= 0.00014135 RMS(Int)= 0.00019514 Iteration 3 RMS(Cart)= 0.00003251 RMS(Int)= 0.00020253 Iteration 4 RMS(Cart)= 0.00000748 RMS(Int)= 0.00020440 Iteration 5 RMS(Cart)= 0.00000172 RMS(Int)= 0.00020484 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.00020494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57455 -0.01285 -0.00904 -0.00605 -0.01090 2.56365 R2 2.79024 -0.00058 -0.00759 0.01047 0.00653 2.79677 R3 2.09733 -0.00165 0.00076 -0.00129 -0.00053 2.09681 R4 7.14218 -0.01863 0.00000 0.00000 0.00000 7.14218 R5 2.06416 -0.00060 -0.00428 0.00270 -0.00158 2.06258 R6 2.78344 0.00126 0.00070 0.00773 0.00843 2.79187 R7 2.56246 -0.00680 -0.00993 0.00413 -0.00153 2.56093 R8 2.07738 -0.00062 0.00421 -0.00114 0.00306 2.08044 R9 2.79123 -0.00177 0.00261 -0.00240 0.00021 2.79144 R10 2.08063 0.00002 -0.00139 0.00106 -0.00033 2.08030 R11 2.28657 -0.00053 -0.00065 -0.00116 -0.00180 2.28476 R12 2.61266 -0.00185 0.00127 -0.00515 -0.00388 2.60878 R13 2.28802 -0.00245 0.00201 -0.00327 -0.00126 2.28675 R14 2.61247 -0.00064 0.00046 -0.00196 -0.00150 2.61098 R15 2.74816 -0.00046 -0.00041 -0.00047 -0.00089 2.74727 R16 2.74550 -0.00013 0.00067 -0.00191 -0.00124 2.74427 R17 2.06979 -0.00008 0.00039 -0.00040 -0.00001 2.06978 R18 2.06846 -0.00011 -0.00007 -0.00043 -0.00050 2.06795 R19 2.06850 0.00001 0.00002 -0.00015 -0.00013 2.06837 R20 2.06913 -0.00007 0.00024 -0.00031 -0.00007 2.06906 R21 2.06825 0.00006 0.00009 0.00028 0.00037 2.06862 R22 2.06874 0.00003 -0.00012 0.00026 0.00014 2.06887 A1 2.19296 0.00074 0.00037 -0.01555 -0.01270 2.18026 A2 2.07435 0.00106 -0.00650 0.02041 0.01250 2.08685 A3 2.01584 -0.00180 0.00614 -0.00457 0.00015 2.01599 A4 2.15069 -0.00063 0.00555 0.00024 0.00578 2.15647 A5 2.13235 0.00248 -0.01284 0.02094 0.00809 2.14044 A6 1.99987 -0.00184 0.00721 -0.02097 -0.01377 1.98610 A7 2.09248 0.00181 -0.00396 0.01122 0.00725 2.09973 A8 2.23607 -0.00277 0.00908 -0.00317 0.00591 2.24197 A9 1.95464 0.00096 -0.00511 -0.00805 -0.01316 1.94148 A10 2.24110 -0.00078 0.00515 -0.01663 -0.00926 2.23184 A11 1.99704 -0.00062 0.00303 -0.00017 0.00174 1.99878 A12 2.04500 0.00139 -0.00811 0.01674 0.00751 2.05251 A13 2.21460 0.00030 0.00122 -0.00455 -0.00337 2.21123 A14 1.95639 -0.00113 -0.00197 0.00246 0.00044 1.95683 A15 2.11219 0.00083 0.00075 0.00214 0.00285 2.11504 A16 2.23133 -0.00004 -0.00363 0.00068 -0.00299 2.22834 A17 1.93274 0.00042 0.00551 0.00199 0.00746 1.94021 A18 2.11907 -0.00038 -0.00188 -0.00253 -0.00445 2.11463 A19 2.03143 -0.00019 0.00109 -0.00064 0.00045 2.03188 A20 2.02938 -0.00015 -0.00116 -0.00185 -0.00301 2.02637 A21 1.91568 0.00001 0.00034 -0.00104 -0.00070 1.91498 A22 1.91087 -0.00017 -0.00006 -0.00160 -0.00167 1.90920 A23 1.79066 -0.00007 -0.00027 -0.00041 -0.00069 1.78997 A24 1.93098 0.00003 0.00040 0.00007 0.00047 1.93145 A25 1.95391 0.00009 -0.00005 0.00175 0.00169 1.95561 A26 1.95659 0.00009 -0.00038 0.00106 0.00067 1.95726 A27 1.78988 -0.00033 0.00162 -0.00253 -0.00091 1.78897 A28 1.91420 0.00005 -0.00038 0.00071 0.00033 1.91453 A29 1.90811 0.00020 0.00037 0.00156 0.00193 1.91004 A30 1.95958 -0.00001 -0.00168 -0.00024 -0.00192 1.95766 A31 1.95583 0.00001 0.00118 -0.00110 0.00007 1.95590 A32 1.93078 0.00006 -0.00090 0.00143 0.00053 1.93131 D1 -0.02938 -0.00012 -0.01265 0.04328 0.03066 0.00128 D2 3.08535 0.00021 -0.01709 0.05267 0.03563 3.12098 D3 3.12216 0.00021 -0.00134 0.00722 0.00584 3.12800 D4 -0.04629 0.00054 -0.00578 0.01661 0.01081 -0.03548 D5 2.82998 0.00145 0.08628 0.10816 0.19465 3.02463 D6 -0.32302 0.00070 0.09126 0.10224 0.19368 -0.12934 D7 -0.32127 0.00115 0.07538 0.14328 0.21864 -0.10263 D8 2.80891 0.00040 0.08036 0.13737 0.21767 3.02658 D9 -2.73112 -0.00069 -0.06148 -0.12403 -0.18550 -2.91661 D10 0.40075 0.00010 -0.06249 -0.10834 -0.17082 0.22993 D11 0.38577 -0.00038 -0.06555 -0.11515 -0.18072 0.20505 D12 -2.76555 0.00042 -0.06657 -0.09946 -0.16605 -2.93160 D13 3.12914 -0.00030 -0.00951 -0.00219 -0.01176 3.11739 D14 -0.00078 0.00048 -0.01473 0.00396 -0.01072 -0.01150 D15 -0.01118 -0.00025 -0.00360 -0.00740 -0.01105 -0.02223 D16 -3.14110 0.00053 -0.00882 -0.00124 -0.01002 3.13207 D17 3.03045 0.00009 -0.01835 -0.01865 -0.03701 2.99344 D18 -0.10826 -0.00017 -0.01450 -0.03977 -0.05425 -0.16252 D19 -0.10995 0.00013 -0.01283 -0.02353 -0.03637 -0.14632 D20 3.03452 -0.00013 -0.00897 -0.04465 -0.05361 2.98091 D21 -3.14095 0.00016 -0.01010 0.01651 0.00643 -3.13452 D22 0.00333 -0.00008 -0.00651 -0.00319 -0.00972 -0.00639 D23 -3.11214 -0.00063 0.01531 -0.01764 -0.00232 -3.11446 D24 0.02045 0.00011 0.01436 -0.00310 0.01126 0.03171 D25 -3.11413 0.00001 -0.00195 -0.00663 -0.00858 -3.12271 D26 -1.02890 -0.00015 -0.00319 -0.00794 -0.01114 -1.04003 D27 1.09091 0.00008 -0.00431 -0.00474 -0.00905 1.08187 D28 -1.00695 0.00006 -0.00065 0.00208 0.00143 -1.00552 D29 1.11580 0.00000 0.00002 0.00048 0.00050 1.11630 D30 -3.08672 -0.00001 -0.00060 0.00075 0.00015 -3.08656 Item Value Threshold Converged? Maximum Force 0.007689 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.415305 0.001800 NO RMS Displacement 0.097398 0.001200 NO Predicted change in Energy=-5.477434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058163 1.057746 -0.391483 2 6 0 1.045030 1.603067 -0.962470 3 6 0 -2.565570 1.134902 0.051855 4 6 0 -1.402902 1.675818 -0.386484 5 1 0 1.044340 2.564623 -1.478913 6 1 0 -3.497926 1.719340 0.017583 7 6 0 -2.798665 -0.212124 0.611503 8 6 0 2.370720 0.952668 -0.915441 9 8 0 -3.816725 -0.615190 1.124223 10 8 0 3.443163 1.438390 -1.195225 11 8 0 -1.694135 -1.029227 0.476780 12 8 0 2.267719 -0.360258 -0.497559 13 6 0 3.515988 -1.092809 -0.378874 14 1 0 4.039479 -1.089296 -1.340948 15 1 0 4.134095 -0.633744 0.398766 16 1 0 3.177837 -2.095406 -0.098776 17 6 0 -1.824858 -2.383291 0.989556 18 1 0 -0.836862 -2.809674 0.787406 19 1 0 -2.050001 -2.352125 2.060368 20 1 0 -2.617458 -2.904793 0.443287 21 1 0 0.014998 0.068737 0.106192 22 1 0 -1.435143 2.702901 -0.781360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356626 0.000000 3 C 2.547468 3.779480 0.000000 4 C 1.479987 2.515834 1.355186 0.000000 5 H 2.160716 1.091468 4.173584 2.823539 0.000000 6 H 3.526615 4.648921 1.100922 2.134078 4.856561 7 C 3.182594 4.532803 1.477166 2.551168 5.181588 8 C 2.486975 1.477392 5.033472 3.878527 2.162218 9 O 4.384389 5.736864 2.403784 3.654790 6.365334 10 O 3.612502 2.415023 6.144281 4.918819 2.665189 11 O 2.790294 4.062442 2.371374 2.854349 4.923387 12 O 2.726117 2.359186 5.089012 4.198977 3.318832 13 C 4.171283 3.703238 6.491039 5.644540 4.549279 14 H 4.722493 4.044601 7.107295 6.178703 4.726629 15 H 4.589189 4.049520 6.937865 6.050540 4.827196 16 H 4.527664 4.355863 6.591230 5.940377 5.307774 17 C 4.107215 5.285614 3.715592 4.306727 6.229566 18 H 4.117413 5.106454 4.369113 4.670981 6.128474 19 H 4.648248 5.861767 4.057006 4.757115 6.802637 20 H 4.790464 5.975849 4.058947 4.810994 6.856977 21 H 1.109582 2.134754 2.792668 2.199063 3.130743 22 H 2.180508 2.719134 2.104931 1.100848 2.579445 6 7 8 9 10 6 H 0.000000 7 C 2.138285 0.000000 8 C 5.991605 5.514603 0.000000 9 O 2.603135 1.209044 6.700961 0.000000 10 O 7.051848 6.704392 1.210098 7.893224 0.000000 11 O 3.319510 1.380505 4.731726 2.257431 5.939408 12 O 6.150834 5.188469 1.381669 6.302033 2.259102 13 C 7.567057 6.452232 2.404894 7.500407 2.660582 14 H 8.157605 7.165313 2.671222 8.247532 2.601158 15 H 7.995627 6.948826 2.711703 7.983869 2.704059 16 H 7.689710 6.306332 3.257167 7.253320 3.709490 17 C 4.536019 2.409396 5.688630 2.666805 6.865170 18 H 5.309036 3.259889 5.229100 3.716018 6.347873 19 H 4.779779 2.690597 6.270556 2.648514 7.425748 20 H 4.726421 2.703997 6.450432 2.672863 7.634074 21 H 3.882393 2.872442 2.715602 4.023212 3.914327 22 H 2.420904 3.506655 4.191168 4.506983 5.056495 11 12 13 14 15 11 O 0.000000 12 O 4.134385 0.000000 13 C 5.280301 1.452203 0.000000 14 H 6.015154 2.093307 1.095281 0.000000 15 H 5.842153 2.088433 1.094313 1.800857 0.000000 16 H 5.020370 1.999520 1.094533 1.815951 1.816158 17 C 1.453794 4.801391 5.662384 6.441748 6.238515 18 H 2.000350 4.158028 4.822359 5.591806 5.440232 19 H 2.093908 5.399372 6.206127 7.088402 6.629991 20 H 2.090788 5.587916 6.448132 7.127015 7.123420 21 H 2.064944 2.371351 3.720405 4.430768 4.188799 22 H 3.946995 4.814008 6.251648 6.683216 6.598659 16 17 18 19 20 16 H 0.000000 17 C 5.127797 0.000000 18 H 4.172925 1.094899 0.000000 19 H 5.661986 1.094668 1.817000 0.000000 20 H 5.876596 1.094801 1.816036 1.800667 0.000000 21 H 3.837848 3.190273 3.078144 3.734112 3.985642 22 H 6.690983 5.399756 5.762590 5.831531 5.860363 21 22 21 H 0.000000 22 H 3.135199 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245241 0.991681 -0.036819 2 6 0 -1.528981 1.405158 0.109748 3 6 0 2.247734 1.513313 0.013889 4 6 0 0.941434 1.873783 0.026913 5 1 0 -1.811388 2.443908 0.290157 6 1 0 3.036221 2.281023 0.044529 7 6 0 2.825370 0.154880 -0.041014 8 6 0 -2.679201 0.483196 0.011416 9 8 0 3.990559 -0.129061 -0.194315 10 8 0 -3.850572 0.770063 -0.088268 11 8 0 1.866784 -0.824639 0.124661 12 8 0 -2.266958 -0.834902 0.052444 13 6 0 -3.312143 -1.835417 -0.071855 14 1 0 -4.055386 -1.693803 0.720090 15 1 0 -3.778516 -1.752960 -1.058373 16 1 0 -2.759515 -2.772795 0.046166 17 6 0 2.335986 -2.200330 0.095659 18 1 0 1.409585 -2.769465 0.224769 19 1 0 2.816432 -2.406041 -0.866190 20 1 0 3.037263 -2.363537 0.920379 21 1 0 -0.032389 -0.084184 -0.205287 22 1 0 0.709451 2.948602 0.079949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7073174 0.4265413 0.3435211 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 402.4415729820 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000325 -0.000357 -0.001738 Ang= 0.21 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) = -0.222284465469 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9943 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 0.003748943 0.003990148 -0.005422985 2 6 -0.020768698 -0.007400092 0.010054916 3 6 0.019832666 0.005684748 -0.006524024 4 6 -0.004384910 -0.005321939 0.003360842 5 1 0.000055634 0.000128609 -0.000250842 6 1 0.001234407 -0.000156755 -0.000504757 7 6 0.002204637 0.000537045 -0.000978489 8 6 0.000301720 0.001484501 -0.001041844 9 8 -0.000862061 -0.000375502 0.000797153 10 8 -0.001006787 0.000051764 0.000175125 11 8 -0.000283397 0.000188260 0.000208071 12 8 -0.000718321 0.000542342 0.000411389 13 6 0.000288672 -0.000505952 -0.000297236 14 1 0.000104013 -0.000059047 0.000057222 15 1 0.000115923 -0.000019125 0.000065732 16 1 0.000027557 -0.000077528 0.000010695 17 6 -0.000073662 -0.000141587 -0.000019820 18 1 0.000046414 0.000017162 -0.000046489 19 1 0.000021811 0.000075688 -0.000034516 20 1 0.000017309 0.000011474 0.000002460 21 1 -0.000420419 0.001643551 -0.000240679 22 1 0.000518550 -0.000297764 0.000218078 ------------------------------------------------------------------- Cartesian Forces: Max 0.020768698 RMS 0.004250798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016554979 RMS 0.002277754 Search for a local minimum. Step number 37 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 36 37 DE= -6.56D-04 DEPred=-5.48D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 5.0454D+00 1.6642D+00 Trust test= 1.20D+00 RLast= 5.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 ITU= 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00372 0.00718 0.00979 0.00992 Eigenvalues --- 0.01284 0.01882 0.01925 0.02005 0.02112 Eigenvalues --- 0.02363 0.02778 0.03381 0.04477 0.05039 Eigenvalues --- 0.10263 0.10274 0.10872 0.10899 0.12059 Eigenvalues --- 0.14224 0.15086 0.15860 0.15977 0.16005 Eigenvalues --- 0.16011 0.16015 0.16070 0.16225 0.16488 Eigenvalues --- 0.19455 0.21442 0.23076 0.23694 0.24944 Eigenvalues --- 0.25149 0.25235 0.26179 0.28780 0.31120 Eigenvalues --- 0.32016 0.33275 0.34162 0.34177 0.34286 Eigenvalues --- 0.34314 0.34339 0.34349 0.35538 0.37744 Eigenvalues --- 0.38285 0.38836 0.40265 0.44080 0.49963 Eigenvalues --- 0.50709 0.66598 0.98715 1.028051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.49910002D-04 EMin= 8.50629976D-04 Quartic linear search produced a step of 0.35182. Iteration 1 RMS(Cart)= 0.06891936 RMS(Int)= 0.00192841 Iteration 2 RMS(Cart)= 0.00248191 RMS(Int)= 0.00040701 Iteration 3 RMS(Cart)= 0.00001176 RMS(Int)= 0.00040701 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00040701 Iteration 1 RMS(Cart)= 0.00031628 RMS(Int)= 0.00009382 Iteration 2 RMS(Cart)= 0.00007304 RMS(Int)= 0.00010181 Iteration 3 RMS(Cart)= 0.00001686 RMS(Int)= 0.00010569 Iteration 4 RMS(Cart)= 0.00000389 RMS(Int)= 0.00010668 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00010691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56365 -0.00823 -0.00383 -0.01151 -0.01315 2.55050 R2 2.79677 -0.00299 0.00230 -0.00403 0.00018 2.79695 R3 2.09681 -0.00160 -0.00019 -0.00383 -0.00401 2.09279 R4 7.14218 -0.01655 0.00000 0.00000 0.00000 7.14218 R5 2.06258 0.00023 -0.00056 0.00081 0.00025 2.06283 R6 2.79187 -0.00144 0.00297 -0.00623 -0.00326 2.78860 R7 2.56093 -0.00780 -0.00054 -0.01249 -0.01080 2.55013 R8 2.08044 -0.00111 0.00108 -0.00286 -0.00179 2.07866 R9 2.79144 -0.00048 0.00007 0.00104 0.00112 2.79256 R10 2.08030 -0.00037 -0.00012 0.00209 0.00197 2.08227 R11 2.28476 0.00119 -0.00063 0.00293 0.00229 2.28706 R12 2.60878 -0.00032 -0.00136 -0.00131 -0.00268 2.60610 R13 2.28675 -0.00091 -0.00044 -0.00008 -0.00052 2.28623 R14 2.61098 0.00020 -0.00053 -0.00017 -0.00069 2.61028 R15 2.74727 0.00000 -0.00031 -0.00023 -0.00054 2.74673 R16 2.74427 0.00078 -0.00044 0.00246 0.00202 2.74629 R17 2.06978 0.00000 0.00000 0.00034 0.00034 2.07012 R18 2.06795 0.00010 -0.00018 0.00039 0.00021 2.06816 R19 2.06837 0.00007 -0.00005 0.00035 0.00031 2.06868 R20 2.06906 0.00004 -0.00002 0.00032 0.00030 2.06936 R21 2.06862 -0.00004 0.00013 0.00003 0.00016 2.06878 R22 2.06887 -0.00002 0.00005 -0.00012 -0.00007 2.06881 A1 2.18026 0.00063 -0.00447 0.01432 0.01108 2.19134 A2 2.08685 0.00013 0.00440 -0.00471 -0.00109 2.08576 A3 2.01599 -0.00075 0.00005 -0.00922 -0.00994 2.00605 A4 2.15647 -0.00085 0.00203 -0.00536 -0.00337 2.15310 A5 2.14044 0.00188 0.00285 0.00805 0.01084 2.15128 A6 1.98610 -0.00103 -0.00484 -0.00240 -0.00729 1.97881 A7 2.09973 0.00002 0.00255 0.00240 0.00493 2.10466 A8 2.24197 -0.00149 0.00208 -0.01003 -0.00798 2.23399 A9 1.94148 0.00146 -0.00463 0.00760 0.00295 1.94442 A10 2.23184 0.00065 -0.00326 0.01425 0.01210 2.24393 A11 1.99878 -0.00083 0.00061 -0.01264 -0.01263 1.98615 A12 2.05251 0.00017 0.00264 -0.00145 0.00059 2.05310 A13 2.21123 0.00012 -0.00119 -0.00193 -0.00314 2.20809 A14 1.95683 -0.00004 0.00016 0.00178 0.00191 1.95874 A15 2.11504 -0.00008 0.00100 0.00029 0.00127 2.11631 A16 2.22834 -0.00030 -0.00105 -0.00367 -0.00473 2.22361 A17 1.94021 -0.00045 0.00263 0.00002 0.00263 1.94284 A18 2.11463 0.00075 -0.00156 0.00365 0.00207 2.11669 A19 2.03188 0.00015 0.00016 0.00111 0.00126 2.03314 A20 2.02637 0.00071 -0.00106 0.00174 0.00069 2.02706 A21 1.91498 0.00018 -0.00025 0.00181 0.00157 1.91654 A22 1.90920 0.00009 -0.00059 0.00055 -0.00004 1.90916 A23 1.78997 0.00003 -0.00024 -0.00074 -0.00098 1.78899 A24 1.93145 -0.00011 0.00017 -0.00053 -0.00037 1.93108 A25 1.95561 -0.00008 0.00060 -0.00018 0.00042 1.95602 A26 1.95726 -0.00008 0.00024 -0.00081 -0.00057 1.95669 A27 1.78897 -0.00006 -0.00032 0.00045 0.00013 1.78911 A28 1.91453 -0.00011 0.00012 -0.00107 -0.00096 1.91357 A29 1.91004 0.00003 0.00068 0.00050 0.00118 1.91122 A30 1.95766 0.00006 -0.00068 -0.00074 -0.00142 1.95624 A31 1.95590 0.00002 0.00002 0.00049 0.00052 1.95642 A32 1.93131 0.00006 0.00019 0.00035 0.00053 1.93184 D1 0.00128 -0.00038 0.01079 -0.03052 -0.01975 -0.01848 D2 3.12098 -0.00014 0.01253 -0.01309 -0.00055 3.12043 D3 3.12800 0.00023 0.00205 0.00292 0.00497 3.13297 D4 -0.03548 0.00046 0.00380 0.02035 0.02417 -0.01131 D5 3.02463 0.00060 0.06848 0.04159 0.11009 3.13472 D6 -0.12934 0.00045 0.06814 0.05723 0.12534 -0.00400 D7 -0.10263 0.00001 0.07692 0.00935 0.08631 -0.01633 D8 3.02658 -0.00014 0.07658 0.02499 0.10155 3.12813 D9 -2.91661 -0.00018 -0.06526 0.01077 -0.05447 -2.97109 D10 0.22993 -0.00012 -0.06010 0.01027 -0.04982 0.18011 D11 0.20505 0.00003 -0.06358 0.02660 -0.03699 0.16806 D12 -2.93160 0.00010 -0.05842 0.02610 -0.03233 -2.96393 D13 3.11739 0.00011 -0.00414 0.01976 0.01564 3.13303 D14 -0.01150 0.00027 -0.00377 0.00377 -0.00003 -0.01153 D15 -0.02223 0.00022 -0.00389 0.03455 0.03069 0.00846 D16 3.13207 0.00038 -0.00352 0.01855 0.01502 -3.13609 D17 2.99344 -0.00027 -0.01302 -0.06146 -0.07448 2.91896 D18 -0.16252 -0.00009 -0.01909 -0.05032 -0.06940 -0.23191 D19 -0.14632 -0.00017 -0.01280 -0.04777 -0.06057 -0.20689 D20 2.98091 0.00002 -0.01886 -0.03662 -0.05549 2.92542 D21 -3.13452 -0.00004 0.00226 -0.00516 -0.00289 -3.13741 D22 -0.00639 0.00014 -0.00342 0.00526 0.00184 -0.00454 D23 -3.11446 -0.00036 -0.00082 -0.01376 -0.01459 -3.12905 D24 0.03171 -0.00030 0.00396 -0.01420 -0.01024 0.02147 D25 -3.12271 -0.00001 -0.00302 -0.00262 -0.00564 -3.12835 D26 -1.04003 -0.00003 -0.00392 -0.00373 -0.00764 -1.04768 D27 1.08187 -0.00001 -0.00318 -0.00366 -0.00684 1.07502 D28 -1.00552 0.00001 0.00050 0.00313 0.00363 -1.00189 D29 1.11630 0.00004 0.00018 0.00397 0.00415 1.12045 D30 -3.08656 0.00001 0.00005 0.00291 0.00296 -3.08360 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.234912 0.001800 NO RMS Displacement 0.069373 0.001200 NO Predicted change in Energy=-2.245154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066881 1.036623 -0.437391 2 6 0 1.056918 1.618168 -0.906947 3 6 0 -2.575523 1.122035 0.011576 4 6 0 -1.414956 1.647625 -0.433293 5 1 0 1.075746 2.613581 -1.354603 6 1 0 -3.509191 1.701117 -0.042082 7 6 0 -2.798242 -0.205011 0.622405 8 6 0 2.382382 0.971067 -0.862316 9 8 0 -3.793618 -0.571676 1.205076 10 8 0 3.454819 1.475097 -1.106250 11 8 0 -1.717512 -1.044939 0.453796 12 8 0 2.280121 -0.358660 -0.502640 13 6 0 3.529674 -1.094936 -0.410343 14 1 0 4.060509 -1.046796 -1.367385 15 1 0 4.142015 -0.672174 0.392198 16 1 0 3.190297 -2.109607 -0.178773 17 6 0 -1.839966 -2.379820 1.015739 18 1 0 -0.873589 -2.831160 0.767633 19 1 0 -1.996571 -2.310907 2.097038 20 1 0 -2.673880 -2.902965 0.536764 21 1 0 -0.013914 0.019432 -0.002670 22 1 0 -1.443678 2.664161 -0.857547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349668 0.000000 3 C 2.549932 3.779479 0.000000 4 C 1.480083 2.517018 1.349470 0.000000 5 H 2.152596 1.091603 4.174077 2.825859 0.000000 6 H 3.528076 4.648035 1.099978 2.131133 4.855611 7 C 3.182004 4.530470 1.477758 2.541700 5.182741 8 C 2.486715 1.475664 5.036596 3.880924 2.155805 9 O 4.378686 5.725711 2.403509 3.642469 6.356770 10 O 3.611372 2.410419 6.143225 4.919080 2.649115 11 O 2.802088 4.079365 2.372239 2.851029 4.945438 12 O 2.731207 2.359563 5.102367 4.205185 3.318218 13 C 4.180848 3.704331 6.508949 5.654338 4.546040 14 H 4.716023 4.041731 7.116339 6.173585 4.723063 15 H 4.617685 4.056016 6.963432 6.078062 4.821774 16 H 4.535952 4.356357 6.612445 5.948944 5.306826 17 C 4.114304 5.298355 3.716501 4.301237 6.249316 18 H 4.130691 5.131042 4.369892 4.668492 6.160275 19 H 4.620930 5.812517 4.058255 4.734008 6.753039 20 H 4.823461 6.036870 4.060311 4.820143 6.933199 21 H 1.107459 2.126113 2.788867 2.190746 3.121649 22 H 2.172781 2.711000 2.101095 1.101890 2.568486 6 7 8 9 10 6 H 0.000000 7 C 2.140167 0.000000 8 C 5.993029 5.516015 0.000000 9 O 2.608043 1.210257 6.693067 0.000000 10 O 7.048474 6.701625 1.209823 7.878537 0.000000 11 O 3.316147 1.379088 4.754531 2.258012 5.961320 12 O 6.162055 5.203758 1.381303 6.312842 2.259851 13 C 7.582820 6.473103 2.406019 7.517579 2.663636 14 H 8.161361 7.190989 2.672635 8.278321 2.606720 15 H 8.022598 6.959770 2.714840 7.977791 2.707094 16 H 7.708661 6.334980 3.257378 7.283910 3.712181 17 C 4.534242 2.408900 5.708218 2.668707 6.884618 18 H 5.305052 3.259147 5.264505 3.717956 6.386736 19 H 4.791679 2.692957 6.221283 2.655165 7.369704 20 H 4.714911 2.702177 6.521605 2.671211 7.708948 21 H 3.878992 2.862442 2.717873 4.011761 3.920326 22 H 2.420493 3.501036 4.183936 4.499697 5.046880 11 12 13 14 15 11 O 0.000000 12 O 4.167351 0.000000 13 C 5.318101 1.453274 0.000000 14 H 6.058236 2.095494 1.095459 0.000000 15 H 5.871695 2.089420 1.094423 1.800866 0.000000 16 H 5.061645 1.999782 1.094696 1.816489 1.816037 17 C 1.453507 4.833805 5.702427 6.501679 6.252116 18 H 2.000322 4.203895 4.877584 5.664589 5.473432 19 H 2.093035 5.372121 6.189098 7.091433 6.578311 20 H 2.091360 5.665331 6.530702 7.240382 7.173127 21 H 2.059974 2.378133 3.736981 4.427212 4.231547 22 H 3.943606 4.809374 6.250202 6.657868 6.625176 16 17 18 19 20 16 H 0.000000 17 C 5.177202 0.000000 18 H 4.234559 1.095056 0.000000 19 H 5.667755 1.094752 1.816334 0.000000 20 H 5.960703 1.094765 1.816454 1.801037 0.000000 21 H 3.851076 3.182457 3.075432 3.710820 3.988335 22 H 6.687550 5.395182 5.758886 5.812622 5.869446 21 22 21 H 0.000000 22 H 3.125641 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245571 0.985353 0.025997 2 6 0 -1.528973 1.401102 0.066421 3 6 0 2.248839 1.513280 0.062868 4 6 0 0.945422 1.861707 0.090675 5 1 0 -1.817656 2.448766 0.169665 6 1 0 3.034722 2.281363 0.111725 7 6 0 2.825931 0.157547 -0.049915 8 6 0 -2.680428 0.483052 -0.028039 9 8 0 3.980730 -0.116107 -0.287141 10 8 0 -3.845975 0.777645 -0.163634 11 8 0 1.885590 -0.828925 0.161073 12 8 0 -2.280775 -0.835483 0.070664 13 6 0 -3.333594 -1.832611 -0.025842 14 1 0 -4.087637 -1.652444 0.748101 15 1 0 -3.784995 -1.789074 -1.021886 16 1 0 -2.789782 -2.768174 0.139537 17 6 0 2.355950 -2.201650 0.076992 18 1 0 1.442969 -2.776998 0.262971 19 1 0 2.765035 -2.389960 -0.920842 20 1 0 3.115904 -2.375372 0.845627 21 1 0 -0.025216 -0.095511 -0.072205 22 1 0 0.704635 2.933679 0.174686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7049845 0.4246458 0.3427023 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 402.2788431900 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000234 -0.000015 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) = -0.222519291879 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9943 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 -0.001695911 0.000480607 0.001528619 2 6 -0.016918609 -0.003725038 0.004063207 3 6 0.016166326 0.002100835 -0.004050282 4 6 0.000845153 -0.000278538 -0.001234945 5 1 0.000169990 0.001072813 -0.000190963 6 1 0.000804033 0.000031914 -0.000321033 7 6 -0.000546230 0.000287322 0.000563939 8 6 0.000989691 0.000557224 -0.000828445 9 8 0.000643405 -0.000132918 -0.000183530 10 8 -0.000135700 -0.000048514 0.000227966 11 8 0.000088451 0.000043482 -0.000218038 12 8 -0.000053800 0.000166350 0.000307170 13 6 -0.000084362 -0.000212970 -0.000160687 14 1 -0.000143245 0.000023045 0.000158529 15 1 0.000021901 0.000024181 0.000014191 16 1 0.000054456 -0.000006995 -0.000045298 17 6 -0.000035968 -0.000352266 0.000212113 18 1 -0.000013018 0.000042501 -0.000105693 19 1 -0.000054267 0.000048124 -0.000036222 20 1 0.000017795 0.000036493 -0.000003795 21 1 -0.000126545 -0.000224907 -0.000084938 22 1 0.000006454 0.000067256 0.000388137 ------------------------------------------------------------------- Cartesian Forces: Max 0.016918609 RMS 0.003046279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013648989 RMS 0.001726737 Search for a local minimum. Step number 38 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 DE= -2.35D-04 DEPred=-2.25D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D+00 8.1990D-01 Trust test= 1.05D+00 RLast= 2.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 ITU= -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00065 0.00350 0.00721 0.00979 0.00992 Eigenvalues --- 0.01395 0.01867 0.01917 0.02007 0.02172 Eigenvalues --- 0.02352 0.02736 0.03434 0.04480 0.05109 Eigenvalues --- 0.10261 0.10268 0.10891 0.10907 0.12057 Eigenvalues --- 0.14207 0.15278 0.15963 0.15986 0.16003 Eigenvalues --- 0.16013 0.16017 0.16055 0.16241 0.17179 Eigenvalues --- 0.18801 0.21237 0.22982 0.24216 0.24957 Eigenvalues --- 0.25119 0.25211 0.26193 0.28859 0.31472 Eigenvalues --- 0.32132 0.33126 0.34163 0.34177 0.34286 Eigenvalues --- 0.34313 0.34339 0.34352 0.35372 0.37725 Eigenvalues --- 0.38445 0.38826 0.40458 0.45976 0.49980 Eigenvalues --- 0.50692 0.68642 0.98985 1.028531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 RFO step: Lambda=-2.63098854D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95857 0.04143 Iteration 1 RMS(Cart)= 0.04224707 RMS(Int)= 0.00092649 Iteration 2 RMS(Cart)= 0.00135026 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55050 -0.00272 0.00054 0.00108 0.00166 2.55216 R2 2.79695 -0.00434 -0.00001 -0.00328 -0.00327 2.79368 R3 2.09279 0.00017 0.00017 0.00010 0.00026 2.09306 R4 7.14218 -0.01365 0.00000 0.00000 0.00000 7.14218 R5 2.06283 0.00106 -0.00001 0.00351 0.00350 2.06633 R6 2.78860 0.00035 0.00014 -0.00039 -0.00025 2.78835 R7 2.55013 -0.00379 0.00045 0.00169 0.00217 2.55230 R8 2.07866 -0.00065 0.00007 -0.00305 -0.00297 2.07568 R9 2.79256 0.00010 -0.00005 0.00017 0.00012 2.79268 R10 2.08227 -0.00009 -0.00008 0.00052 0.00044 2.08271 R11 2.28706 -0.00058 -0.00009 -0.00013 -0.00022 2.28683 R12 2.60610 0.00013 0.00011 0.00011 0.00022 2.60632 R13 2.28623 -0.00019 0.00002 -0.00022 -0.00019 2.28604 R14 2.61028 0.00009 0.00003 0.00002 0.00004 2.61033 R15 2.74673 0.00024 0.00002 0.00068 0.00070 2.74743 R16 2.74629 -0.00004 -0.00008 0.00018 0.00010 2.74639 R17 2.07012 -0.00021 -0.00001 -0.00055 -0.00057 2.06955 R18 2.06816 0.00003 -0.00001 0.00015 0.00014 2.06830 R19 2.06868 -0.00002 -0.00001 -0.00006 -0.00007 2.06861 R20 2.06936 -0.00001 -0.00001 -0.00003 -0.00005 2.06931 R21 2.06878 -0.00002 -0.00001 -0.00006 -0.00007 2.06871 R22 2.06881 -0.00003 0.00000 -0.00010 -0.00009 2.06871 A1 2.19134 -0.00267 -0.00046 -0.00084 -0.00129 2.19004 A2 2.08576 0.00144 0.00005 -0.00039 -0.00036 2.08540 A3 2.00605 0.00123 0.00041 0.00130 0.00169 2.00774 A4 2.15310 -0.00026 0.00014 -0.00353 -0.00340 2.14970 A5 2.15128 0.00075 -0.00045 0.00692 0.00647 2.15775 A6 1.97881 -0.00048 0.00030 -0.00340 -0.00310 1.97571 A7 2.10466 -0.00052 -0.00020 -0.00298 -0.00318 2.10148 A8 2.23399 -0.00011 0.00033 -0.00190 -0.00157 2.23242 A9 1.94442 0.00064 -0.00012 0.00486 0.00474 1.94916 A10 2.24393 -0.00217 -0.00050 0.00088 0.00036 2.24429 A11 1.98615 0.00115 0.00052 0.00017 0.00065 1.98680 A12 2.05310 0.00102 -0.00002 -0.00101 -0.00107 2.05202 A13 2.20809 0.00047 0.00013 0.00114 0.00127 2.20936 A14 1.95874 -0.00012 -0.00008 0.00055 0.00047 1.95921 A15 2.11631 -0.00035 -0.00005 -0.00172 -0.00177 2.11454 A16 2.22361 0.00036 0.00020 0.00089 0.00108 2.22469 A17 1.94284 -0.00066 -0.00011 -0.00233 -0.00244 1.94040 A18 2.11669 0.00031 -0.00009 0.00148 0.00139 2.11809 A19 2.03314 -0.00009 -0.00005 -0.00010 -0.00015 2.03300 A20 2.02706 0.00039 -0.00003 0.00158 0.00155 2.02861 A21 1.91654 -0.00012 -0.00006 -0.00053 -0.00060 1.91595 A22 1.90916 0.00001 0.00000 0.00003 0.00003 1.90919 A23 1.78899 0.00011 0.00004 0.00051 0.00055 1.78955 A24 1.93108 0.00001 0.00002 -0.00013 -0.00011 1.93097 A25 1.95602 -0.00002 -0.00002 -0.00011 -0.00013 1.95590 A26 1.95669 0.00002 0.00002 0.00025 0.00027 1.95696 A27 1.78911 -0.00010 -0.00001 -0.00054 -0.00054 1.78857 A28 1.91357 -0.00004 0.00004 -0.00048 -0.00044 1.91313 A29 1.91122 -0.00004 -0.00005 -0.00024 -0.00029 1.91093 A30 1.95624 0.00013 0.00006 0.00089 0.00095 1.95719 A31 1.95642 0.00001 -0.00002 0.00007 0.00005 1.95647 A32 1.93184 0.00002 -0.00002 0.00020 0.00017 1.93201 D1 -0.01848 0.00033 0.00082 0.01505 0.01586 -0.00261 D2 3.12043 0.00020 0.00002 0.00987 0.00989 3.13032 D3 3.13297 0.00000 -0.00021 0.00526 0.00505 3.13802 D4 -0.01131 -0.00013 -0.00100 0.00008 -0.00092 -0.01223 D5 3.13472 -0.00007 -0.00456 0.03114 0.02658 -3.12188 D6 -0.00400 -0.00036 -0.00519 0.01587 0.01067 0.00666 D7 -0.01633 0.00025 -0.00358 0.04053 0.03696 0.02063 D8 3.12813 -0.00004 -0.00421 0.02525 0.02105 -3.13401 D9 -2.97109 0.00012 0.00226 -0.06890 -0.06664 -3.03773 D10 0.18011 -0.00008 0.00206 -0.07282 -0.07075 0.10935 D11 0.16806 0.00001 0.00153 -0.07361 -0.07208 0.09598 D12 -2.96393 -0.00019 0.00134 -0.07753 -0.07619 -3.04012 D13 3.13303 -0.00015 -0.00065 -0.00949 -0.01013 3.12289 D14 -0.01153 0.00014 0.00000 0.00629 0.00629 -0.00523 D15 0.00846 -0.00013 -0.00127 -0.00759 -0.00886 -0.00040 D16 -3.13609 0.00017 -0.00062 0.00819 0.00757 -3.12853 D17 2.91896 -0.00007 0.00309 -0.03377 -0.03069 2.88827 D18 -0.23191 -0.00026 0.00288 -0.03715 -0.03428 -0.26620 D19 -0.20689 -0.00004 0.00251 -0.03196 -0.02945 -0.23634 D20 2.92542 -0.00023 0.00230 -0.03534 -0.03304 2.89238 D21 -3.13741 0.00015 0.00012 0.00454 0.00466 -3.13276 D22 -0.00454 -0.00003 -0.00008 0.00138 0.00130 -0.00324 D23 -3.12905 -0.00005 0.00060 -0.01128 -0.01067 -3.13972 D24 0.02147 -0.00024 0.00042 -0.01492 -0.01450 0.00697 D25 -3.12835 -0.00006 0.00023 -0.00439 -0.00415 -3.13250 D26 -1.04768 0.00002 0.00032 -0.00386 -0.00354 -1.05122 D27 1.07502 0.00000 0.00028 -0.00407 -0.00379 1.07123 D28 -1.00189 0.00003 -0.00015 0.00221 0.00206 -0.99983 D29 1.12045 -0.00003 -0.00017 0.00173 0.00156 1.12201 D30 -3.08360 0.00005 -0.00012 0.00230 0.00218 -3.08142 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.154023 0.001800 NO RMS Displacement 0.042527 0.001200 NO Predicted change in Energy=-3.947687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067851 1.029326 -0.445311 2 6 0 1.058546 1.616429 -0.904122 3 6 0 -2.573186 1.122582 0.018429 4 6 0 -1.413747 1.640945 -0.441103 5 1 0 1.077907 2.624214 -1.327965 6 1 0 -3.501577 1.707577 -0.030159 7 6 0 -2.793378 -0.200315 0.639252 8 6 0 2.385662 0.972094 -0.875961 9 8 0 -3.770948 -0.552188 1.259722 10 8 0 3.449525 1.465193 -1.173401 11 8 0 -1.735173 -1.059203 0.427769 12 8 0 2.294278 -0.340439 -0.455286 13 6 0 3.542939 -1.080702 -0.384473 14 1 0 4.032963 -1.075287 -1.363871 15 1 0 4.190634 -0.629022 0.373421 16 1 0 3.209023 -2.082846 -0.097268 17 6 0 -1.860751 -2.393664 0.990977 18 1 0 -0.914580 -2.862687 0.701371 19 1 0 -1.971412 -2.324877 2.077911 20 1 0 -2.723939 -2.898395 0.545381 21 1 0 -0.017929 0.003406 -0.030858 22 1 0 -1.442048 2.658115 -0.864469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350544 0.000000 3 C 2.549598 3.779479 0.000000 4 C 1.478354 2.515397 1.350618 0.000000 5 H 2.153023 1.093457 4.171110 2.821646 0.000000 6 H 3.524606 4.644011 1.098404 2.128931 4.847287 7 C 3.180690 4.529888 1.477824 2.541808 5.180227 8 C 2.491678 1.475532 5.041106 3.882263 2.155001 9 O 4.372785 5.719190 2.404224 3.641295 6.347995 10 O 3.618291 2.410842 6.149055 4.921236 2.644199 11 O 2.811438 4.091187 2.372764 2.854655 4.956166 12 O 2.730570 2.357503 5.104609 4.204228 3.321189 13 C 4.182551 3.703615 6.513354 5.655025 4.548952 14 H 4.699981 4.037803 7.098068 6.155978 4.734971 15 H 4.642751 4.060066 6.995955 6.101253 4.813245 16 H 4.532621 4.354331 6.612268 5.945994 5.311561 17 C 4.122411 5.309853 3.717175 4.304501 6.260375 18 H 4.144828 5.151050 4.370326 4.673020 6.180153 19 H 4.608782 5.797160 4.060612 4.731191 6.737347 20 H 4.843889 6.065631 4.058159 4.826526 6.961513 21 H 1.107599 2.126789 2.790040 2.190466 3.122815 22 H 2.171880 2.709179 2.101629 1.102123 2.562450 6 7 8 9 10 6 H 0.000000 7 C 2.142362 0.000000 8 C 5.992987 5.522034 0.000000 9 O 2.615893 1.210140 6.692415 0.000000 10 O 7.048657 6.710698 1.209720 7.881950 0.000000 11 O 3.314356 1.379207 4.775684 2.256898 5.984765 12 O 6.161739 5.205947 1.381327 6.306588 2.260662 13 C 7.584540 6.478581 2.407245 7.515028 2.666968 14 H 8.142015 7.167775 2.672719 8.249721 2.613564 15 H 8.049390 7.002205 2.717067 8.011131 2.706961 16 H 7.707396 6.333656 3.258366 7.273536 3.715439 17 C 4.533785 2.409207 5.731126 2.666853 6.911898 18 H 5.302358 3.259135 5.299540 3.716046 6.425786 19 H 4.800631 2.694277 6.211238 2.655219 7.370361 20 H 4.706479 2.700605 6.565738 2.666683 7.752855 21 H 3.878144 2.862458 2.725766 4.007422 3.932615 22 H 2.416868 3.501127 4.182601 4.499112 5.044401 11 12 13 14 15 11 O 0.000000 12 O 4.187228 0.000000 13 C 5.340287 1.453327 0.000000 14 H 6.040002 2.094888 1.095158 0.000000 15 H 5.941649 2.089546 1.094498 1.800610 0.000000 16 H 5.076276 2.000229 1.094659 1.816132 1.816236 17 C 1.453877 4.855067 5.728491 6.482229 6.333609 18 H 2.000196 4.242211 4.921789 5.651390 5.582116 19 H 2.093014 5.343331 6.165986 7.032770 6.614531 20 H 2.091439 5.720749 6.591084 7.254287 7.279487 21 H 2.070846 2.375851 3.738999 4.398889 4.274974 22 H 3.946423 4.808210 6.249740 6.645557 6.638128 16 17 18 19 20 16 H 0.000000 17 C 5.194564 0.000000 18 H 4.272011 1.095032 0.000000 19 H 5.623779 1.094716 1.816864 0.000000 20 H 6.023134 1.094715 1.816421 1.801074 0.000000 21 H 3.843185 3.191565 3.091057 3.699177 4.009363 22 H 6.685638 5.398005 5.762753 5.811027 5.874157 21 22 21 H 0.000000 22 H 3.125780 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246480 0.980353 0.033463 2 6 0 -1.531538 1.395095 0.057591 3 6 0 2.245990 1.516507 0.057585 4 6 0 0.940281 1.859566 0.097597 5 1 0 -1.819237 2.447463 0.131081 6 1 0 3.025363 2.289425 0.098426 7 6 0 2.825771 0.162356 -0.061124 8 6 0 -2.686936 0.480873 -0.022714 9 8 0 3.971891 -0.109811 -0.338205 10 8 0 -3.856413 0.778615 -0.106937 11 8 0 1.900832 -0.826650 0.200726 12 8 0 -2.282319 -0.839284 0.016437 13 6 0 -3.336658 -1.836761 -0.058195 14 1 0 -4.052681 -1.680686 0.755638 15 1 0 -3.835583 -1.766093 -1.029795 16 1 0 -2.784314 -2.775125 0.054364 17 6 0 2.377639 -2.197796 0.120906 18 1 0 1.477139 -2.775398 0.354512 19 1 0 2.746991 -2.400188 -0.889550 20 1 0 3.169651 -2.352691 0.860585 21 1 0 -0.024339 -0.102319 -0.038996 22 1 0 0.696664 2.931497 0.176909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7032138 0.4232769 0.3420104 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 402.0926644043 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000180 -0.000337 -0.000925 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222565020413 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9943 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 0.000123640 -0.000299299 0.000059493 2 6 -0.017424777 -0.002505799 0.004554346 3 6 0.017857902 0.002082760 -0.004867662 4 6 -0.000601690 0.000335413 0.000807205 5 1 0.000057894 0.000260294 -0.000198839 6 1 0.000025361 0.000025107 -0.000268844 7 6 -0.000583916 0.000205656 0.000412524 8 6 0.000381480 0.000106998 -0.000352277 9 8 0.000354839 0.000038935 -0.000051596 10 8 -0.000186685 -0.000151099 0.000120866 11 8 0.000333667 0.000163294 -0.000378718 12 8 0.000172431 -0.000049367 0.000064775 13 6 -0.000136368 0.000020364 -0.000065930 14 1 -0.000049064 0.000010133 0.000058032 15 1 -0.000013969 0.000010786 0.000024207 16 1 0.000019826 0.000021602 0.000002075 17 6 -0.000038170 -0.000089997 0.000109187 18 1 -0.000011150 0.000032848 -0.000051786 19 1 -0.000023548 0.000021906 -0.000035046 20 1 -0.000001924 0.000002811 0.000007324 21 1 -0.000159554 -0.000063746 0.000043484 22 1 -0.000096224 -0.000179597 0.000007182 ------------------------------------------------------------------- Cartesian Forces: Max 0.017857902 RMS 0.003210980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014005547 RMS 0.001753289 Search for a local minimum. Step number 39 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 DE= -4.57D-05 DEPred=-3.95D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D+00 5.0534D-01 Trust test= 1.16D+00 RLast= 1.68D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 ITU= 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00054 0.00343 0.00547 0.00978 0.00992 Eigenvalues --- 0.01558 0.01905 0.01936 0.02012 0.02235 Eigenvalues --- 0.02353 0.02823 0.03563 0.04518 0.05051 Eigenvalues --- 0.10264 0.10270 0.10892 0.10908 0.12290 Eigenvalues --- 0.14119 0.14927 0.15957 0.15988 0.16001 Eigenvalues --- 0.16014 0.16016 0.16086 0.16224 0.17374 Eigenvalues --- 0.18888 0.21094 0.22851 0.23989 0.24925 Eigenvalues --- 0.25024 0.25301 0.26212 0.29198 0.31475 Eigenvalues --- 0.32036 0.33839 0.34176 0.34190 0.34283 Eigenvalues --- 0.34315 0.34340 0.34353 0.36200 0.37724 Eigenvalues --- 0.38689 0.38827 0.41836 0.46165 0.50089 Eigenvalues --- 0.50533 0.67820 0.98846 1.028351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 RFO step: Lambda=-1.59883818D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16937 -0.11754 -0.05183 Iteration 1 RMS(Cart)= 0.04218080 RMS(Int)= 0.00085833 Iteration 2 RMS(Cart)= 0.00129374 RMS(Int)= 0.00001823 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001823 Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55216 -0.00357 -0.00040 -0.00011 -0.00041 2.55175 R2 2.79368 -0.00309 -0.00054 0.00018 -0.00028 2.79340 R3 2.09306 0.00007 -0.00016 0.00099 0.00082 2.09388 R4 7.14218 -0.01401 0.00000 0.00000 0.00000 7.14218 R5 2.06633 0.00032 0.00061 0.00253 0.00314 2.06947 R6 2.78835 0.00018 -0.00021 0.00104 0.00083 2.78918 R7 2.55230 -0.00466 -0.00019 -0.00100 -0.00109 2.55121 R8 2.07568 0.00000 -0.00060 -0.00103 -0.00162 2.07406 R9 2.79268 -0.00034 0.00008 -0.00130 -0.00122 2.79146 R10 2.08271 -0.00017 0.00018 0.00016 0.00034 2.08305 R11 2.28683 -0.00032 0.00008 -0.00054 -0.00046 2.28637 R12 2.60632 0.00017 -0.00010 0.00055 0.00045 2.60677 R13 2.28604 -0.00026 -0.00006 -0.00033 -0.00039 2.28565 R14 2.61033 0.00001 -0.00003 -0.00007 -0.00010 2.61023 R15 2.74743 0.00005 0.00009 0.00036 0.00045 2.74788 R16 2.74639 -0.00019 0.00012 -0.00047 -0.00035 2.74604 R17 2.06955 -0.00007 -0.00008 -0.00046 -0.00054 2.06901 R18 2.06830 0.00001 0.00003 0.00009 0.00013 2.06843 R19 2.06861 -0.00003 0.00000 -0.00011 -0.00010 2.06851 R20 2.06931 -0.00001 0.00001 -0.00005 -0.00004 2.06927 R21 2.06871 -0.00003 0.00000 -0.00013 -0.00014 2.06858 R22 2.06871 0.00000 -0.00002 -0.00005 -0.00007 2.06864 A1 2.19004 -0.00219 0.00036 0.00219 0.00260 2.19264 A2 2.08540 0.00126 -0.00012 0.00035 0.00019 2.08559 A3 2.00774 0.00092 -0.00023 -0.00254 -0.00280 2.00494 A4 2.14970 0.00008 -0.00075 -0.00048 -0.00123 2.14847 A5 2.15775 -0.00003 0.00166 0.00175 0.00341 2.16116 A6 1.97571 -0.00005 -0.00090 -0.00127 -0.00218 1.97353 A7 2.10148 0.00011 -0.00028 -0.00058 -0.00087 2.10061 A8 2.23242 -0.00053 -0.00068 -0.00372 -0.00441 2.22802 A9 1.94916 0.00042 0.00096 0.00427 0.00522 1.95438 A10 2.24429 -0.00242 0.00069 -0.00154 -0.00081 2.24348 A11 1.98680 0.00130 -0.00054 0.00056 -0.00001 1.98679 A12 2.05202 0.00112 -0.00015 0.00102 0.00083 2.05286 A13 2.20936 0.00046 0.00005 0.00303 0.00307 2.21243 A14 1.95921 -0.00068 0.00018 -0.00332 -0.00315 1.95606 A15 2.11454 0.00022 -0.00023 0.00025 0.00002 2.11456 A16 2.22469 0.00014 -0.00006 0.00138 0.00131 2.22601 A17 1.94040 -0.00013 -0.00028 -0.00182 -0.00210 1.93829 A18 2.11809 -0.00002 0.00034 0.00046 0.00080 2.11888 A19 2.03300 -0.00014 0.00004 -0.00071 -0.00067 2.03233 A20 2.02861 0.00006 0.00030 0.00093 0.00123 2.02984 A21 1.91595 -0.00003 -0.00002 -0.00036 -0.00038 1.91557 A22 1.90919 -0.00003 0.00000 -0.00030 -0.00030 1.90890 A23 1.78955 0.00003 0.00004 0.00046 0.00050 1.79005 A24 1.93097 0.00003 -0.00004 0.00011 0.00007 1.93104 A25 1.95590 0.00001 0.00000 0.00004 0.00004 1.95594 A26 1.95696 -0.00001 0.00002 0.00004 0.00005 1.95701 A27 1.78857 -0.00007 -0.00008 -0.00070 -0.00079 1.78778 A28 1.91313 -0.00002 -0.00012 -0.00023 -0.00035 1.91278 A29 1.91093 0.00001 0.00001 -0.00012 -0.00011 1.91082 A30 1.95719 0.00006 0.00009 0.00092 0.00101 1.95820 A31 1.95647 0.00001 0.00003 0.00001 0.00005 1.95651 A32 1.93201 0.00000 0.00006 0.00004 0.00010 1.93211 D1 -0.00261 0.00000 0.00166 0.00114 0.00280 0.00019 D2 3.13032 0.00008 0.00165 0.00168 0.00333 3.13365 D3 3.13802 -0.00011 0.00111 -0.00137 -0.00025 3.13777 D4 -0.01223 -0.00003 0.00110 -0.00082 0.00027 -0.01196 D5 -3.12188 -0.00026 0.01021 -0.01162 -0.00141 -3.12329 D6 0.00666 -0.00005 0.00830 -0.00828 0.00002 0.00669 D7 0.02063 -0.00016 0.01073 -0.00922 0.00152 0.02215 D8 -3.13401 0.00005 0.00883 -0.00587 0.00295 -3.13105 D9 -3.03773 -0.00001 -0.01411 -0.03120 -0.04531 -3.08304 D10 0.10935 -0.00012 -0.01457 -0.03416 -0.04872 0.06063 D11 0.09598 0.00007 -0.01413 -0.03071 -0.04483 0.05115 D12 -3.04012 -0.00005 -0.01458 -0.03366 -0.04824 -3.08837 D13 3.12289 0.00016 -0.00091 0.00437 0.00347 3.12637 D14 -0.00523 -0.00006 0.00106 0.00093 0.00200 -0.00324 D15 -0.00040 0.00014 0.00009 0.00696 0.00705 0.00665 D16 -3.12853 -0.00008 0.00206 0.00352 0.00557 -3.12295 D17 2.88827 -0.00011 -0.00906 -0.03449 -0.04355 2.84472 D18 -0.26620 -0.00017 -0.00940 -0.03848 -0.04788 -0.31408 D19 -0.23634 -0.00013 -0.00813 -0.03206 -0.04018 -0.27652 D20 2.89238 -0.00019 -0.00847 -0.03604 -0.04451 2.84787 D21 -3.13276 0.00003 0.00064 0.00312 0.00376 -3.12900 D22 -0.00324 -0.00002 0.00032 -0.00059 -0.00027 -0.00351 D23 -3.13972 0.00008 -0.00256 -0.00267 -0.00524 3.13823 D24 0.00697 -0.00003 -0.00299 -0.00542 -0.00841 -0.00143 D25 -3.13250 -0.00003 -0.00100 -0.00303 -0.00402 -3.13653 D26 -1.05122 0.00000 -0.00100 -0.00244 -0.00344 -1.05466 D27 1.07123 -0.00001 -0.00100 -0.00261 -0.00361 1.06762 D28 -0.99983 0.00001 0.00054 0.00123 0.00177 -0.99807 D29 1.12201 0.00000 0.00048 0.00095 0.00143 1.12344 D30 -3.08142 0.00000 0.00052 0.00110 0.00162 -3.07980 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.161292 0.001800 NO RMS Displacement 0.042211 0.001200 NO Predicted change in Energy=-2.392542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070964 1.030270 -0.446232 2 6 0 1.055410 1.612541 -0.910590 3 6 0 -2.573030 1.125429 0.028349 4 6 0 -1.416083 1.643170 -0.436438 5 1 0 1.075656 2.621991 -1.334714 6 1 0 -3.500914 1.709685 -0.019403 7 6 0 -2.782767 -0.194807 0.656870 8 6 0 2.382172 0.966129 -0.892088 9 8 0 -3.735564 -0.538662 1.318529 10 8 0 3.439113 1.442870 -1.236341 11 8 0 -1.745634 -1.065210 0.393014 12 8 0 2.297676 -0.326726 -0.413233 13 6 0 3.543100 -1.072784 -0.350459 14 1 0 4.002036 -1.111014 -1.343770 15 1 0 4.216814 -0.594856 0.367711 16 1 0 3.212533 -2.059839 -0.011916 17 6 0 -1.862960 -2.401445 0.954407 18 1 0 -0.938619 -2.881258 0.616146 19 1 0 -1.920272 -2.337417 2.045674 20 1 0 -2.753719 -2.891193 0.548189 21 1 0 -0.023579 0.003546 -0.032308 22 1 0 -1.445446 2.659836 -0.861409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350328 0.000000 3 C 2.548454 3.779479 0.000000 4 C 1.478205 2.516751 1.350041 0.000000 5 H 2.153535 1.095117 4.172595 2.823783 0.000000 6 H 3.522549 4.643678 1.097545 2.127173 4.848437 7 C 3.173566 4.522725 1.477177 2.537973 5.175730 8 C 2.494148 1.475970 5.042480 3.884938 2.155176 9 O 4.359498 5.705267 2.405254 3.635972 6.338553 10 O 3.621485 2.411834 6.151917 4.924723 2.643092 11 O 2.810674 4.088469 2.369908 2.851652 4.953804 12 O 2.730015 2.356129 5.101718 4.203931 3.322257 13 C 4.182519 3.703150 6.510199 5.654848 4.550649 14 H 4.688283 4.035839 7.079258 6.145307 4.743323 15 H 4.657099 4.062158 7.012598 6.114323 4.807622 16 H 4.529763 4.352834 6.604566 5.942776 5.313716 17 C 4.117003 5.301621 3.714919 4.300356 6.253835 18 H 4.145060 5.147941 4.366961 4.669728 6.176480 19 H 4.579394 5.761627 4.060418 4.718068 6.708080 20 H 4.854268 6.076275 4.054150 4.828997 6.971703 21 H 1.108035 2.127078 2.786037 2.188780 3.124234 22 H 2.171879 2.711739 2.101790 1.102302 2.565425 6 7 8 9 10 6 H 0.000000 7 C 2.144801 0.000000 8 C 5.993760 5.515762 0.000000 9 O 2.626821 1.209897 6.676669 0.000000 10 O 7.050965 6.706566 1.209511 7.869550 0.000000 11 O 3.309251 1.379444 4.776672 2.256912 5.985554 12 O 6.158387 5.193594 1.381273 6.280438 2.260941 13 C 7.580889 6.465458 2.407962 7.486638 2.669104 14 H 8.124319 7.132710 2.672546 8.202797 2.617393 15 H 8.063752 7.016964 2.718396 8.009214 2.707421 16 H 7.699334 6.314209 3.258939 7.236029 3.717462 17 C 4.531290 2.409112 5.724617 2.666306 6.905803 18 H 5.295851 3.258766 5.301396 3.715373 6.426066 19 H 4.810614 2.695079 6.168864 2.656980 7.333840 20 H 4.695587 2.698731 6.582606 2.663052 7.766584 21 H 3.873363 2.850864 2.730096 3.987177 3.938476 22 H 2.415928 3.498940 4.185719 4.497461 5.047822 11 12 13 14 15 11 O 0.000000 12 O 4.188526 0.000000 13 C 5.340741 1.453143 0.000000 14 H 6.004517 2.094242 1.094875 0.000000 15 H 5.981024 2.089224 1.094566 1.800477 0.000000 16 H 5.073133 2.000425 1.094606 1.815880 1.816279 17 C 1.454116 4.846215 5.717824 6.430009 6.369586 18 H 1.999773 4.249572 4.928560 5.602241 5.645160 19 H 2.092915 5.280170 6.098294 6.932974 6.596658 20 H 2.091538 5.746079 6.615445 7.238009 7.341258 21 H 2.070895 2.375376 3.739105 4.378100 4.301050 22 H 3.942037 4.809509 6.251329 6.642819 6.645671 16 17 18 19 20 16 H 0.000000 17 C 5.177945 0.000000 18 H 4.277997 1.095011 0.000000 19 H 5.536824 1.094644 1.817403 0.000000 20 H 6.049879 1.094677 1.816400 1.801044 0.000000 21 H 3.838020 3.184479 3.095138 3.659994 4.021213 22 H 6.685338 5.393335 5.757062 5.800787 5.874731 21 22 21 H 0.000000 22 H 3.124899 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243143 0.982650 0.032595 2 6 0 -1.528952 1.394228 0.058756 3 6 0 2.248515 1.517347 0.051565 4 6 0 0.943773 1.861696 0.092581 5 1 0 -1.818208 2.448134 0.128711 6 1 0 3.027495 2.289440 0.092393 7 6 0 2.820421 0.161042 -0.072582 8 6 0 -2.685768 0.480405 -0.013286 9 8 0 3.953015 -0.120872 -0.391339 10 8 0 -3.857789 0.776747 -0.051586 11 8 0 1.903417 -0.819303 0.245052 12 8 0 -2.275912 -0.838531 -0.031704 13 6 0 -3.327915 -1.838832 -0.097360 14 1 0 -4.013274 -1.711035 0.746857 15 1 0 -3.863165 -1.741000 -1.047102 16 1 0 -2.768246 -2.777422 -0.034259 17 6 0 2.372617 -2.193603 0.170191 18 1 0 1.481628 -2.762755 0.455242 19 1 0 2.695962 -2.415961 -0.851695 20 1 0 3.196439 -2.337113 0.876618 21 1 0 -0.018211 -0.100166 -0.035655 22 1 0 0.700445 2.933961 0.170744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6982056 0.4243504 0.3430225 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 402.2074588411 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 -0.000295 0.000028 Ang= 0.04 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) = -0.222602455987 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9943 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 0.000334917 -0.000890108 0.000144838 2 6 -0.017053478 -0.001299165 0.004329527 3 6 0.017733336 0.002249866 -0.004774990 4 6 0.000166647 0.001038249 0.000250628 5 1 -0.000020152 -0.000437438 0.000021012 6 1 -0.000405016 -0.000027043 -0.000094102 7 6 -0.000786602 -0.000214971 0.000230036 8 6 -0.000329785 -0.000063309 -0.000001366 9 8 0.000210676 0.000117490 0.000115233 10 8 -0.000136468 -0.000103197 0.000000834 11 8 0.000204250 -0.000112952 -0.000236948 12 8 0.000136416 -0.000218394 -0.000039361 13 6 -0.000083685 0.000159703 0.000025148 14 1 0.000043875 -0.000018444 -0.000047276 15 1 -0.000005907 -0.000014155 0.000027673 16 1 -0.000003504 0.000023596 0.000030654 17 6 0.000045481 0.000075373 -0.000007311 18 1 -0.000006704 -0.000035078 0.000013269 19 1 0.000010256 -0.000013776 -0.000024852 20 1 -0.000013082 -0.000026820 0.000011578 21 1 0.000068487 0.000067998 0.000011445 22 1 -0.000109958 -0.000257425 0.000014330 ------------------------------------------------------------------- Cartesian Forces: Max 0.017733336 RMS 0.003155794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013784441 RMS 0.001722164 Search for a local minimum. Step number 40 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 DE= -3.74D-05 DEPred=-2.39D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D+00 3.9080D-01 Trust test= 1.56D+00 RLast= 1.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 ITU= 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00029 0.00217 0.00386 0.00978 0.00994 Eigenvalues --- 0.01564 0.01930 0.01969 0.02013 0.02349 Eigenvalues --- 0.02431 0.02910 0.03382 0.04452 0.05093 Eigenvalues --- 0.10268 0.10281 0.10896 0.10920 0.12470 Eigenvalues --- 0.14304 0.15216 0.15982 0.15989 0.16011 Eigenvalues --- 0.16016 0.16024 0.16110 0.16241 0.17804 Eigenvalues --- 0.20382 0.22723 0.23411 0.24327 0.24996 Eigenvalues --- 0.25274 0.26158 0.27664 0.28950 0.31918 Eigenvalues --- 0.33489 0.33852 0.34177 0.34187 0.34283 Eigenvalues --- 0.34334 0.34341 0.34525 0.37518 0.38265 Eigenvalues --- 0.38726 0.39616 0.41748 0.49035 0.49990 Eigenvalues --- 0.51592 0.75021 0.98774 1.027771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 RFO step: Lambda=-1.47874095D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23694 -0.79548 -0.37800 -0.06347 Iteration 1 RMS(Cart)= 0.14772294 RMS(Int)= 0.01070415 Iteration 2 RMS(Cart)= 0.01765262 RMS(Int)= 0.00006706 Iteration 3 RMS(Cart)= 0.00016310 RMS(Int)= 0.00003056 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003056 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000737 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55175 -0.00392 -0.00061 -0.00005 -0.00051 2.55124 R2 2.79340 -0.00306 -0.00178 0.00108 -0.00057 2.79284 R3 2.09388 -0.00006 0.00088 -0.00010 0.00078 2.09466 R4 7.14218 -0.01378 0.00000 0.00000 0.00000 7.14218 R5 2.06947 -0.00041 0.00544 0.00147 0.00691 2.07638 R6 2.78918 -0.00024 0.00071 -0.00068 0.00002 2.78920 R7 2.55121 -0.00377 -0.00108 -0.00016 -0.00108 2.55012 R8 2.07406 0.00033 -0.00343 -0.00072 -0.00415 2.06991 R9 2.79146 0.00028 -0.00139 0.00028 -0.00110 2.79036 R10 2.08305 -0.00024 0.00074 -0.00101 -0.00027 2.08278 R11 2.28637 -0.00014 -0.00052 -0.00048 -0.00100 2.28538 R12 2.60677 0.00030 0.00048 0.00090 0.00138 2.60815 R13 2.28565 -0.00016 -0.00061 -0.00054 -0.00114 2.28450 R14 2.61023 0.00006 -0.00015 0.00011 -0.00004 2.61019 R15 2.74788 -0.00001 0.00083 0.00049 0.00133 2.74921 R16 2.74604 -0.00012 -0.00026 -0.00049 -0.00075 2.74530 R17 2.06901 0.00006 -0.00089 -0.00023 -0.00112 2.06790 R18 2.06843 0.00001 0.00023 0.00021 0.00045 2.06888 R19 2.06851 -0.00001 -0.00014 -0.00013 -0.00027 2.06824 R20 2.06927 0.00001 -0.00005 0.00006 0.00000 2.06927 R21 2.06858 -0.00003 -0.00019 -0.00026 -0.00045 2.06813 R22 2.06864 0.00002 -0.00014 -0.00002 -0.00015 2.06849 A1 2.19264 -0.00271 0.00335 0.00060 0.00401 2.19666 A2 2.08559 0.00129 0.00001 0.00101 0.00095 2.08654 A3 2.00494 0.00142 -0.00335 -0.00161 -0.00503 1.99991 A4 2.14847 0.00023 -0.00323 -0.00008 -0.00332 2.14515 A5 2.16116 -0.00043 0.00776 0.00193 0.00968 2.17084 A6 1.97353 0.00020 -0.00453 -0.00180 -0.00634 1.96719 A7 2.10061 0.00015 -0.00217 0.00071 -0.00149 2.09912 A8 2.22802 0.00008 -0.00665 -0.00420 -0.01087 2.21715 A9 1.95438 -0.00022 0.00874 0.00340 0.01212 1.96650 A10 2.24348 -0.00224 -0.00007 -0.00172 -0.00173 2.24176 A11 1.98679 0.00122 -0.00053 0.00065 0.00007 1.98686 A12 2.05286 0.00102 0.00060 0.00107 0.00161 2.05447 A13 2.21243 0.00015 0.00416 0.00332 0.00746 2.21990 A14 1.95606 -0.00031 -0.00356 -0.00434 -0.00793 1.94814 A15 2.11456 0.00016 -0.00068 0.00097 0.00028 2.11484 A16 2.22601 -0.00009 0.00180 0.00117 0.00296 2.22896 A17 1.93829 0.00024 -0.00351 -0.00139 -0.00492 1.93337 A18 2.11888 -0.00015 0.00173 0.00023 0.00194 2.12083 A19 2.03233 0.00006 -0.00081 -0.00004 -0.00086 2.03147 A20 2.02984 -0.00015 0.00225 0.00061 0.00286 2.03271 A21 1.91557 0.00006 -0.00063 0.00042 -0.00021 1.91536 A22 1.90890 -0.00001 -0.00035 -0.00019 -0.00054 1.90835 A23 1.79005 -0.00003 0.00080 0.00011 0.00092 1.79096 A24 1.93104 0.00001 0.00002 0.00007 0.00009 1.93113 A25 1.95594 0.00001 0.00002 0.00015 0.00018 1.95612 A26 1.95701 -0.00003 0.00015 -0.00055 -0.00040 1.95661 A27 1.78778 0.00005 -0.00120 -0.00029 -0.00150 1.78628 A28 1.91278 0.00000 -0.00069 -0.00043 -0.00112 1.91165 A29 1.91082 0.00003 -0.00019 0.00017 -0.00002 1.91080 A30 1.95820 -0.00003 0.00158 0.00075 0.00232 1.96052 A31 1.95651 -0.00003 0.00011 -0.00024 -0.00014 1.95638 A32 1.93211 -0.00002 0.00023 0.00001 0.00024 1.93235 D1 0.00019 -0.00008 0.00921 -0.00246 0.00676 0.00695 D2 3.13365 0.00006 0.00845 0.00437 0.01283 -3.13671 D3 3.13777 -0.00012 0.00223 -0.00474 -0.00251 3.13526 D4 -0.01196 0.00002 0.00146 0.00209 0.00355 -0.00841 D5 -3.12329 -0.00021 0.01698 -0.00457 0.01242 -3.11087 D6 0.00669 -0.00006 0.01269 -0.00393 0.00878 0.01547 D7 0.02215 -0.00017 0.02367 -0.00238 0.02128 0.04343 D8 -3.13105 -0.00002 0.01939 -0.00174 0.01764 -3.11342 D9 -3.08304 -0.00007 -0.08892 -0.08023 -0.16915 3.03099 D10 0.06063 -0.00011 -0.09466 -0.08400 -0.17866 -0.11803 D11 0.05115 0.00006 -0.08962 -0.07401 -0.16363 -0.11248 D12 -3.08837 0.00001 -0.09536 -0.07777 -0.17314 3.02168 D13 3.12637 0.00005 0.00081 -0.00085 -0.00001 3.12636 D14 -0.00324 -0.00011 0.00525 -0.00150 0.00376 0.00053 D15 0.00665 0.00002 0.00676 0.00458 0.01132 0.01797 D16 -3.12295 -0.00014 0.01119 0.00392 0.01509 -3.10786 D17 2.84472 -0.00020 -0.07214 -0.08780 -0.15996 2.68476 D18 -0.31408 -0.00014 -0.07877 -0.09092 -0.16972 -0.48380 D19 -0.27652 -0.00023 -0.06654 -0.08273 -0.14924 -0.42576 D20 2.84787 -0.00018 -0.07317 -0.08585 -0.15900 2.68887 D21 -3.12900 -0.00006 0.00652 0.00169 0.00819 -3.12081 D22 -0.00351 -0.00001 0.00036 -0.00119 -0.00081 -0.00432 D23 3.13823 0.00014 -0.01211 0.00068 -0.01143 3.12680 D24 -0.00143 0.00010 -0.01745 -0.00281 -0.02026 -0.02169 D25 -3.13653 -0.00001 -0.00717 -0.00634 -0.01351 3.13315 D26 -1.05466 -0.00001 -0.00630 -0.00583 -0.01213 -1.06679 D27 1.06762 -0.00002 -0.00657 -0.00598 -0.01256 1.05506 D28 -0.99807 -0.00001 0.00333 0.00073 0.00406 -0.99401 D29 1.12344 0.00003 0.00272 0.00096 0.00369 1.12712 D30 -3.07980 -0.00003 0.00315 0.00030 0.00346 -3.07635 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.540372 0.001800 NO RMS Displacement 0.153267 0.001200 NO Predicted change in Energy=-6.390577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072821 1.022855 -0.454769 2 6 0 1.052297 1.596664 -0.931753 3 6 0 -2.563292 1.131138 0.065876 4 6 0 -1.414743 1.641401 -0.425579 5 1 0 1.073223 2.612536 -1.349931 6 1 0 -3.487788 1.717501 0.030233 7 6 0 -2.745855 -0.180182 0.719665 8 6 0 2.376697 0.945401 -0.950225 9 8 0 -3.594376 -0.482973 1.526451 10 8 0 3.395854 1.356394 -1.454067 11 8 0 -1.820322 -1.102883 0.275936 12 8 0 2.338334 -0.261903 -0.280299 13 6 0 3.577372 -1.019256 -0.239336 14 1 0 3.928461 -1.209007 -1.258251 15 1 0 4.326490 -0.458448 0.328916 16 1 0 3.277891 -1.940109 0.270754 17 6 0 -1.923113 -2.442140 0.834791 18 1 0 -1.106948 -2.969689 0.330194 19 1 0 -1.781973 -2.397904 1.919155 20 1 0 -2.901732 -2.866263 0.588692 21 1 0 -0.031459 -0.008419 -0.050519 22 1 0 -1.447239 2.655543 -0.855949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350060 0.000000 3 C 2.546614 3.779480 0.000000 4 C 1.477906 2.518829 1.349468 0.000000 5 H 2.154488 1.098775 4.174122 2.826217 0.000000 6 H 3.518488 4.642456 1.095347 2.123929 4.848584 7 C 3.157800 4.506698 1.476593 2.530140 5.164093 8 C 2.500323 1.475981 5.046826 3.890332 2.153636 9 O 4.312088 5.653250 2.408686 3.615825 6.296208 10 O 3.625128 2.413048 6.154055 4.927561 2.642604 11 O 2.847182 4.122864 2.363679 2.861417 4.982006 12 O 2.737647 2.352139 5.107479 4.210613 3.317683 13 C 4.188143 3.701146 6.513456 5.659946 4.549077 14 H 4.651564 4.031217 7.026553 6.112936 4.771266 15 H 4.707691 4.066092 7.075667 6.159576 4.778411 16 H 4.531315 4.348340 6.602572 5.944149 5.311663 17 C 4.134336 5.318429 3.710710 4.303752 6.269034 18 H 4.198332 5.206383 4.359769 4.682743 6.223922 19 H 4.500923 5.667216 4.061926 4.684936 6.628996 20 H 4.921055 6.153358 4.045626 4.853753 7.041006 21 H 1.108447 2.127767 2.778906 2.185418 3.127012 22 H 2.171553 2.715631 2.102177 1.102161 2.568773 6 7 8 9 10 6 H 0.000000 7 C 2.151042 0.000000 8 C 5.995800 5.504181 0.000000 9 O 2.663103 1.209370 6.620264 0.000000 10 O 7.051105 6.693786 1.208906 7.818573 0.000000 11 O 3.285632 1.380175 4.828447 2.257287 6.020751 12 O 6.161021 5.182238 1.381251 6.205665 2.261629 13 C 7.581490 6.450344 2.409743 7.405375 2.674365 14 H 8.076224 7.036841 2.672887 8.054488 2.627412 15 H 8.117075 7.088595 2.721890 8.010918 2.709014 16 H 7.694828 6.291613 3.260231 7.136392 3.722345 17 C 4.516429 2.409691 5.757610 2.666430 6.925254 18 H 5.265751 3.258690 5.394736 3.715117 6.494136 19 H 4.838842 2.699285 6.058511 2.665706 7.230717 20 H 4.654700 2.693787 6.690206 2.653153 7.852597 21 H 3.864134 2.826771 2.741980 3.925101 3.947042 22 H 2.414349 3.494324 4.189983 4.487351 5.049860 11 12 13 14 15 11 O 0.000000 12 O 4.279143 0.000000 13 C 5.422878 1.452748 0.000000 14 H 5.950924 2.093298 1.094284 0.000000 15 H 6.180728 2.088668 1.094802 1.800240 0.000000 16 H 5.166503 2.000700 1.094464 1.815381 1.816112 17 C 1.454818 4.914956 5.782187 6.335800 6.576358 18 H 1.999203 4.424339 5.106017 5.565833 5.985698 19 H 2.092540 5.135857 5.939893 6.642171 6.603307 20 H 2.092074 5.915752 6.787920 7.266996 7.623138 21 H 2.122370 2.394363 3.752480 4.310567 4.397523 22 H 3.942857 4.813879 6.255484 6.632853 6.666092 16 17 18 19 20 16 H 0.000000 17 C 5.255533 0.000000 18 H 4.504485 1.095013 0.000000 19 H 5.341257 1.094405 1.818625 0.000000 20 H 6.256723 1.094595 1.816251 1.800931 0.000000 21 H 3.845314 3.207043 3.173442 3.557183 4.100528 22 H 6.687028 5.391793 5.758990 5.774996 5.890066 21 22 21 H 0.000000 22 H 3.122474 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241888 0.980339 0.035565 2 6 0 -1.530339 1.382693 0.061429 3 6 0 2.246382 1.522213 0.024225 4 6 0 0.942041 1.863853 0.079378 5 1 0 -1.824607 2.440074 0.112977 6 1 0 3.021463 2.295622 0.053785 7 6 0 2.804347 0.162317 -0.116074 8 6 0 -2.689503 0.469843 0.021910 9 8 0 3.873733 -0.143700 -0.590777 10 8 0 -3.858151 0.752800 0.147021 11 8 0 1.955229 -0.792134 0.406330 12 8 0 -2.281077 -0.831465 -0.196356 13 6 0 -3.326258 -1.839561 -0.238960 14 1 0 -3.899784 -1.816982 0.692714 15 1 0 -3.977896 -1.650146 -1.098076 16 1 0 -2.758086 -2.768397 -0.349852 17 6 0 2.416670 -2.170540 0.346635 18 1 0 1.591800 -2.714250 0.818886 19 1 0 2.563030 -2.462442 -0.697920 20 1 0 3.349952 -2.267797 0.910252 21 1 0 -0.008051 -0.102173 -0.010733 22 1 0 0.695603 2.935544 0.153577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6719590 0.4230801 0.3447644 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 401.9234343779 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000742 -0.001637 -0.001622 Ang= 0.28 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) = -0.222661106541 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9943 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 0.000913100 -0.002527043 0.000035799 2 6 -0.016935275 0.001497566 0.003852996 3 6 0.018290052 0.002343539 -0.005018427 4 6 0.001104950 0.002043494 0.000121659 5 1 -0.000304602 -0.001841162 0.000492959 6 1 -0.001400570 -0.000160682 0.000212460 7 6 -0.001164241 -0.001079291 0.000004367 8 6 -0.001436500 -0.000836838 0.001046669 9 8 0.000121054 0.000376532 0.000297728 10 8 0.000188430 0.000010400 -0.000348955 11 8 0.000309939 -0.000056245 -0.000116912 12 8 -0.000082721 -0.000529888 -0.000205589 13 6 0.000101916 0.000499084 0.000161485 14 1 0.000162739 -0.000097140 -0.000259907 15 1 -0.000026914 -0.000060262 0.000013925 16 1 -0.000058527 -0.000000390 0.000112563 17 6 0.000099412 0.000633955 -0.000343553 18 1 0.000005370 -0.000132551 0.000152876 19 1 0.000089224 -0.000100479 0.000002570 20 1 -0.000042991 -0.000096689 0.000026571 21 1 0.000252016 0.000405331 -0.000064532 22 1 -0.000185859 -0.000291241 -0.000176755 ------------------------------------------------------------------- Cartesian Forces: Max 0.018290052 RMS 0.003247618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013984938 RMS 0.001812133 Search for a local minimum. Step number 41 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 DE= -5.87D-05 DEPred=-6.39D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 5.0454D+00 1.4156D+00 Trust test= 9.18D-01 RLast= 4.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 ITU= 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00034 0.00203 0.00380 0.00977 0.00994 Eigenvalues --- 0.01564 0.01929 0.01976 0.02013 0.02347 Eigenvalues --- 0.02432 0.02917 0.03341 0.04435 0.05163 Eigenvalues --- 0.10275 0.10285 0.10902 0.10923 0.12464 Eigenvalues --- 0.14306 0.15268 0.15983 0.16000 0.16011 Eigenvalues --- 0.16016 0.16038 0.16119 0.16244 0.18003 Eigenvalues --- 0.20398 0.22713 0.23694 0.24425 0.25009 Eigenvalues --- 0.25275 0.26256 0.27744 0.29419 0.31915 Eigenvalues --- 0.33620 0.33864 0.34177 0.34203 0.34284 Eigenvalues --- 0.34335 0.34343 0.34523 0.37632 0.38343 Eigenvalues --- 0.39059 0.40849 0.43235 0.49259 0.50030 Eigenvalues --- 0.53580 0.77298 0.98783 1.028821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.94768005D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27931 -0.69660 -0.40486 0.68045 0.14171 Iteration 1 RMS(Cart)= 0.04920485 RMS(Int)= 0.00069285 Iteration 2 RMS(Cart)= 0.00115451 RMS(Int)= 0.00004412 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004412 Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00001069 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001110 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55124 -0.00444 0.00053 -0.00027 0.00003 2.55128 R2 2.79284 -0.00278 0.00262 -0.00125 0.00117 2.79400 R3 2.09466 -0.00039 0.00023 -0.00102 -0.00080 2.09386 R4 7.14218 -0.01398 0.00000 0.00000 0.00000 7.14218 R5 2.07638 -0.00190 -0.00230 -0.00128 -0.00357 2.07281 R6 2.78920 -0.00059 0.00033 -0.00106 -0.00073 2.78847 R7 2.55012 -0.00289 -0.00010 0.00103 0.00069 2.55082 R8 2.06991 0.00109 0.00222 -0.00077 0.00145 2.07136 R9 2.79036 0.00049 -0.00006 0.00081 0.00075 2.79110 R10 2.08278 -0.00019 -0.00086 -0.00017 -0.00103 2.08175 R11 2.28538 0.00002 -0.00023 -0.00023 -0.00046 2.28492 R12 2.60815 0.00023 0.00039 0.00019 0.00059 2.60874 R13 2.28450 0.00031 0.00008 0.00008 0.00016 2.28466 R14 2.61019 0.00008 0.00009 0.00023 0.00032 2.61051 R15 2.74921 -0.00035 -0.00031 -0.00027 -0.00059 2.74862 R16 2.74530 -0.00002 -0.00043 0.00031 -0.00012 2.74517 R17 2.06790 0.00031 0.00033 0.00015 0.00048 2.06838 R18 2.06888 -0.00004 -0.00007 0.00004 -0.00003 2.06884 R19 2.06824 0.00007 -0.00002 0.00021 0.00019 2.06843 R20 2.06927 0.00000 0.00001 -0.00003 -0.00001 2.06926 R21 2.06813 0.00001 -0.00004 -0.00003 -0.00007 2.06806 R22 2.06849 0.00007 0.00007 0.00006 0.00014 2.06862 A1 2.19666 -0.00285 -0.00047 0.00210 0.00152 2.19818 A2 2.08654 0.00117 0.00064 -0.00107 -0.00033 2.08621 A3 1.99991 0.00168 -0.00022 -0.00106 -0.00118 1.99874 A4 2.14515 0.00075 0.00285 -0.00035 0.00250 2.14765 A5 2.17084 -0.00194 -0.00557 -0.00199 -0.00756 2.16328 A6 1.96719 0.00119 0.00272 0.00234 0.00506 1.97225 A7 2.09912 0.00119 0.00187 0.00373 0.00562 2.10474 A8 2.21715 -0.00052 0.00122 -0.00697 -0.00573 2.21141 A9 1.96650 -0.00067 -0.00311 0.00326 0.00017 1.96667 A10 2.24176 -0.00315 -0.00215 -0.00206 -0.00430 2.23745 A11 1.98686 0.00171 0.00128 0.00106 0.00243 1.98929 A12 2.05447 0.00144 0.00090 0.00092 0.00191 2.05639 A13 2.21990 0.00008 0.00021 0.00268 0.00289 2.22279 A14 1.94814 -0.00080 -0.00156 -0.00386 -0.00541 1.94272 A15 2.11484 0.00074 0.00134 0.00127 0.00263 2.11746 A16 2.22896 -0.00037 0.00006 0.00051 0.00058 2.22955 A17 1.93337 0.00068 0.00114 -0.00161 -0.00045 1.93292 A18 2.12083 -0.00031 -0.00123 0.00108 -0.00014 2.12069 A19 2.03147 0.00018 -0.00002 0.00025 0.00023 2.03170 A20 2.03271 -0.00058 -0.00109 0.00014 -0.00095 2.03176 A21 1.91536 0.00017 0.00037 0.00037 0.00073 1.91609 A22 1.90835 0.00002 -0.00005 0.00020 0.00015 1.90850 A23 1.79096 -0.00014 -0.00027 -0.00014 -0.00041 1.79055 A24 1.93113 -0.00002 0.00014 -0.00010 0.00004 1.93117 A25 1.95612 0.00003 0.00008 0.00008 0.00015 1.95627 A26 1.95661 -0.00006 -0.00028 -0.00037 -0.00065 1.95596 A27 1.78628 0.00024 0.00034 0.00053 0.00087 1.78716 A28 1.91165 0.00006 0.00033 -0.00017 0.00016 1.91181 A29 1.91080 0.00011 0.00011 0.00052 0.00063 1.91144 A30 1.96052 -0.00022 -0.00035 -0.00041 -0.00076 1.95976 A31 1.95638 -0.00009 -0.00017 -0.00036 -0.00053 1.95585 A32 1.93235 -0.00006 -0.00019 -0.00004 -0.00023 1.93212 D1 0.00695 -0.00024 -0.00952 0.00317 -0.00636 0.00059 D2 -3.13671 -0.00003 -0.00586 0.00397 -0.00190 -3.13861 D3 3.13526 -0.00013 -0.00545 0.00009 -0.00536 3.12990 D4 -0.00841 0.00008 -0.00179 0.00089 -0.00090 -0.00930 D5 -3.11087 -0.00022 -0.03340 -0.00170 -0.03510 3.13721 D6 0.01547 0.00010 -0.02409 -0.00766 -0.03176 -0.01629 D7 0.04343 -0.00031 -0.03731 0.00124 -0.03606 0.00737 D8 -3.11342 0.00001 -0.02800 -0.00472 -0.03272 3.13705 D9 3.03099 -0.00016 0.03417 -0.04655 -0.01238 3.01861 D10 -0.11803 -0.00008 0.03566 -0.04921 -0.01355 -0.13158 D11 -0.11248 0.00004 0.03751 -0.04582 -0.00832 -0.12080 D12 3.02168 0.00012 0.03900 -0.04849 -0.00949 3.01219 D13 3.12636 0.00017 0.00466 -0.00271 0.00194 3.12830 D14 0.00053 -0.00016 -0.00495 0.00345 -0.00152 -0.00099 D15 0.01797 0.00004 0.00315 -0.00357 -0.00040 0.01757 D16 -3.10786 -0.00029 -0.00646 0.00259 -0.00385 -3.11172 D17 2.68476 -0.00024 0.00928 -0.04359 -0.03430 2.65046 D18 -0.48380 0.00020 0.01060 -0.03982 -0.02920 -0.51300 D19 -0.42576 -0.00039 0.00787 -0.04442 -0.03658 -0.46233 D20 2.68887 0.00005 0.00919 -0.04066 -0.03148 2.65739 D21 -3.12081 -0.00030 -0.00270 -0.00168 -0.00437 -3.12517 D22 -0.00432 0.00010 -0.00144 0.00185 0.00039 -0.00393 D23 3.12680 0.00029 0.00983 0.00101 0.01084 3.13764 D24 -0.02169 0.00036 0.01122 -0.00146 0.00976 -0.01193 D25 3.13315 0.00005 0.00212 -0.00402 -0.00190 3.13125 D26 -1.06679 -0.00005 0.00204 -0.00429 -0.00225 -1.06904 D27 1.05506 -0.00003 0.00209 -0.00412 -0.00203 1.05303 D28 -0.99401 -0.00005 -0.00181 -0.00018 -0.00199 -0.99600 D29 1.12712 0.00005 -0.00144 0.00005 -0.00138 1.12574 D30 -3.07635 -0.00009 -0.00192 -0.00036 -0.00228 -3.07863 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.162534 0.001800 NO RMS Displacement 0.049271 0.001200 NO Predicted change in Energy=-9.586804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074508 1.032303 -0.445341 2 6 0 1.043579 1.589198 -0.957646 3 6 0 -2.560584 1.140011 0.087682 4 6 0 -1.415053 1.654804 -0.407091 5 1 0 1.061557 2.589315 -1.407758 6 1 0 -3.489857 1.720766 0.062338 7 6 0 -2.730058 -0.178004 0.732361 8 6 0 2.361062 0.924909 -0.975897 9 8 0 -3.548028 -0.486392 1.567710 10 8 0 3.373901 1.304612 -1.515931 11 8 0 -1.823816 -1.096638 0.241875 12 8 0 2.325147 -0.253178 -0.255378 13 6 0 3.562011 -1.012805 -0.196880 14 1 0 3.900384 -1.248411 -1.210788 15 1 0 4.319968 -0.431154 0.337663 16 1 0 3.265498 -1.909262 0.356763 17 6 0 -1.907074 -2.442305 0.787624 18 1 0 -1.113446 -2.965816 0.244365 19 1 0 -1.721767 -2.412126 1.865768 20 1 0 -2.895777 -2.862054 0.576502 21 1 0 -0.028555 0.012620 -0.014232 22 1 0 -1.449625 2.669864 -0.833723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350077 0.000000 3 C 2.544855 3.779480 0.000000 4 C 1.478523 2.520374 1.349834 0.000000 5 H 2.154339 1.096885 4.178125 2.829884 0.000000 6 H 3.520841 4.648625 1.096114 2.128268 4.861165 7 C 3.147025 4.496605 1.476988 2.527206 5.158924 8 C 2.495000 1.475593 5.039848 3.887844 2.155333 9 O 4.292336 5.636342 2.410542 3.610282 6.289806 10 O 3.621028 2.413104 6.149535 4.928107 2.647470 11 O 2.839847 4.107861 2.359916 2.856339 4.963155 12 O 2.728900 2.351584 5.092056 4.201489 3.317289 13 C 4.179530 3.700228 6.496288 5.650795 4.549040 14 H 4.646217 4.034531 7.009614 6.109701 4.777643 15 H 4.697470 4.061327 7.062085 6.147873 4.773570 16 H 4.522369 4.347853 6.581314 5.932419 5.311129 17 C 4.117208 5.292007 3.708097 4.296013 6.240967 18 H 4.188083 5.181288 4.356211 4.676055 6.190285 19 H 4.463046 5.624002 4.059911 4.669034 6.593730 20 H 4.916273 6.138875 4.045717 4.854071 7.022478 21 H 1.108026 2.127228 2.773548 2.184830 3.125638 22 H 2.173337 2.720158 2.103252 1.101617 2.577215 6 7 8 9 10 6 H 0.000000 7 C 2.152104 0.000000 8 C 5.995378 5.482158 0.000000 9 O 2.672278 1.209126 6.586277 0.000000 10 O 7.055160 6.671677 1.208989 7.786503 0.000000 11 O 3.278062 1.380486 4.804458 2.259015 5.989335 12 O 6.149119 5.151347 1.381422 6.154042 2.261766 13 C 7.567591 6.414866 2.409125 7.344627 2.673144 14 H 8.065514 6.991734 2.673576 7.986210 2.624542 15 H 8.105549 7.065602 2.720600 7.963757 2.709933 16 H 7.674542 6.251801 3.259834 7.065061 3.721253 17 C 4.512472 2.409858 5.715340 2.669618 6.872732 18 H 5.257805 3.259367 5.357143 3.718330 6.439835 19 H 4.843480 2.700475 5.990021 2.670678 7.156526 20 H 4.649681 2.693674 6.662236 2.655503 7.813338 21 H 3.860600 2.809245 2.732643 3.890790 3.937137 22 H 2.422036 3.493205 4.193616 4.486884 5.059222 11 12 13 14 15 11 O 0.000000 12 O 4.262931 0.000000 13 C 5.404319 1.452682 0.000000 14 H 5.907598 2.093959 1.094538 0.000000 15 H 6.180463 2.088703 1.094785 1.800461 0.000000 16 H 5.155062 2.000398 1.094567 1.815770 1.815786 17 C 1.454508 4.877686 5.737909 6.256644 6.559210 18 H 1.999614 4.408182 5.086142 5.495947 5.996266 19 H 2.092356 5.053497 5.842168 6.513678 6.539260 20 H 2.092312 5.895448 6.761721 7.210135 7.617959 21 H 2.125795 2.380906 3.738585 4.296336 4.385250 22 H 3.934904 4.809113 6.251729 6.642112 6.654071 16 17 18 19 20 16 H 0.000000 17 C 5.217784 0.000000 18 H 4.506005 1.095007 0.000000 19 H 5.234766 1.094370 1.818124 0.000000 20 H 6.238382 1.094667 1.815981 1.800817 0.000000 21 H 3.831716 3.193503 3.180400 3.504392 4.102887 22 H 6.679674 5.382593 5.747711 5.760898 5.889161 21 22 21 H 0.000000 22 H 3.122812 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237190 0.989208 0.018566 2 6 0 -1.525112 1.389792 0.077705 3 6 0 2.251371 1.521329 0.004610 4 6 0 0.948723 1.871397 0.055728 5 1 0 -1.820878 2.442751 0.161114 6 1 0 3.035981 2.286343 0.029260 7 6 0 2.793511 0.153350 -0.122716 8 6 0 -2.677146 0.468484 0.040560 9 8 0 3.843847 -0.175954 -0.623054 10 8 0 -3.844559 0.736328 0.205061 11 8 0 1.945491 -0.777110 0.443718 12 8 0 -2.263614 -0.821500 -0.230107 13 6 0 -3.303384 -1.834200 -0.290127 14 1 0 -3.860161 -1.849817 0.652088 15 1 0 -3.971746 -1.618511 -1.129963 16 1 0 -2.731480 -2.754449 -0.445519 17 6 0 2.383488 -2.163380 0.398881 18 1 0 1.565975 -2.684773 0.907666 19 1 0 2.492310 -2.479313 -0.643226 20 1 0 3.332468 -2.264608 0.935057 21 1 0 -0.004193 -0.091604 -0.054095 22 1 0 0.706843 2.943996 0.123430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620684 0.4268505 0.3481287 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 402.3588922176 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000926 -0.000044 0.000839 Ang= 0.14 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) = -0.222734013323 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9943 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 0.000123166 -0.001772734 0.000038977 2 6 -0.017244241 0.000511564 0.004312889 3 6 0.017928117 0.002509387 -0.005314177 4 6 0.000690946 0.001400197 -0.000141352 5 1 -0.000149324 -0.001162675 0.000371477 6 1 -0.000677237 -0.000221576 0.000159804 7 6 -0.000697257 -0.000727155 0.000263030 8 6 -0.000800702 -0.000385379 0.000766341 9 8 0.000156768 0.000226327 0.000012460 10 8 0.000116114 -0.000075363 -0.000244527 11 8 -0.000061603 -0.000264437 0.000103448 12 8 0.000192493 -0.000463343 -0.000108450 13 6 0.000102366 0.000246828 0.000101754 14 1 0.000080159 -0.000049509 -0.000151717 15 1 -0.000031039 -0.000030756 -0.000011479 16 1 -0.000024302 -0.000000534 0.000065019 17 6 0.000023461 0.000452393 -0.000287779 18 1 0.000026012 -0.000100958 0.000097620 19 1 0.000078210 -0.000071090 0.000019234 20 1 -0.000020629 -0.000060297 0.000014960 21 1 0.000284536 0.000215707 -0.000018002 22 1 -0.000096013 -0.000176596 -0.000049531 ------------------------------------------------------------------- Cartesian Forces: Max 0.017928117 RMS 0.003217903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013983423 RMS 0.001766544 Search for a local minimum. Step number 42 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 DE= -7.29D-05 DEPred=-9.59D-06 R= 7.60D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D+00 3.0107D-01 Trust test= 7.60D+00 RLast= 1.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 ITU= -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00022 0.00229 0.00373 0.00977 0.00991 Eigenvalues --- 0.01545 0.01870 0.01944 0.02011 0.02249 Eigenvalues --- 0.02385 0.02786 0.03362 0.04489 0.05048 Eigenvalues --- 0.10271 0.10279 0.10894 0.10904 0.12263 Eigenvalues --- 0.14270 0.15040 0.15845 0.15987 0.16005 Eigenvalues --- 0.16011 0.16022 0.16073 0.16243 0.17610 Eigenvalues --- 0.18598 0.20653 0.22817 0.24152 0.24904 Eigenvalues --- 0.25265 0.25310 0.26562 0.29941 0.31440 Eigenvalues --- 0.32463 0.33862 0.34176 0.34200 0.34283 Eigenvalues --- 0.34312 0.34339 0.34378 0.35951 0.37792 Eigenvalues --- 0.38611 0.39126 0.43725 0.48139 0.50256 Eigenvalues --- 0.50708 0.70270 0.98815 1.028761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.64973098D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53230 0.31013 -2.59319 1.14733 0.60343 Iteration 1 RMS(Cart)= 0.10831356 RMS(Int)= 0.00518488 Iteration 2 RMS(Cart)= 0.00837424 RMS(Int)= 0.00001900 Iteration 3 RMS(Cart)= 0.00003332 RMS(Int)= 0.00001436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001436 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55128 -0.00403 -0.00069 0.00303 0.00236 2.55363 R2 2.79400 -0.00312 0.00261 -0.00044 0.00219 2.79619 R3 2.09386 -0.00019 -0.00137 -0.00002 -0.00139 2.09248 R4 7.14218 -0.01398 0.00000 0.00000 0.00000 7.14218 R5 2.07281 -0.00121 -0.00369 -0.00107 -0.00475 2.06806 R6 2.78847 0.00001 -0.00167 0.00180 0.00014 2.78860 R7 2.55082 -0.00332 0.00006 0.00236 0.00244 2.55326 R8 2.07136 0.00045 0.00191 -0.00130 0.00061 2.07197 R9 2.79110 0.00064 0.00153 0.00012 0.00165 2.79276 R10 2.08175 -0.00014 -0.00163 -0.00002 -0.00165 2.08010 R11 2.28492 -0.00016 -0.00015 -0.00102 -0.00117 2.28375 R12 2.60874 0.00008 0.00056 -0.00009 0.00047 2.60921 R13 2.28466 0.00018 -0.00007 0.00020 0.00013 2.28479 R14 2.61051 0.00019 0.00029 0.00051 0.00080 2.61131 R15 2.74862 -0.00027 -0.00041 -0.00062 -0.00103 2.74759 R16 2.74517 0.00002 -0.00015 -0.00015 -0.00029 2.74488 R17 2.06838 0.00018 0.00060 -0.00004 0.00055 2.06893 R18 2.06884 -0.00004 0.00005 -0.00014 -0.00009 2.06875 R19 2.06843 0.00004 0.00010 0.00014 0.00024 2.06867 R20 2.06926 0.00002 0.00010 -0.00006 0.00003 2.06930 R21 2.06806 0.00003 -0.00014 0.00010 -0.00004 2.06802 R22 2.06862 0.00004 0.00013 0.00007 0.00019 2.06881 A1 2.19818 -0.00317 0.00042 -0.00230 -0.00184 2.19634 A2 2.08621 0.00130 0.00051 -0.00016 0.00037 2.08658 A3 1.99874 0.00187 -0.00098 0.00248 0.00152 2.00025 A4 2.14765 0.00032 0.00273 -0.00031 0.00239 2.15004 A5 2.16328 -0.00084 -0.00574 -0.00087 -0.00664 2.15664 A6 1.97225 0.00052 0.00304 0.00118 0.00419 1.97644 A7 2.10474 0.00042 0.00518 0.00279 0.00799 2.11273 A8 2.21141 0.00033 -0.00355 -0.00353 -0.00707 2.20435 A9 1.96667 -0.00075 -0.00170 0.00077 -0.00092 1.96575 A10 2.23745 -0.00236 -0.00255 -0.00384 -0.00637 2.23108 A11 1.98929 0.00126 0.00098 0.00275 0.00373 1.99301 A12 2.05639 0.00110 0.00157 0.00115 0.00270 2.05909 A13 2.22279 -0.00015 0.00168 0.00230 0.00400 2.22679 A14 1.94272 -0.00005 -0.00433 -0.00322 -0.00753 1.93520 A15 2.11746 0.00020 0.00267 0.00084 0.00353 2.12099 A16 2.22955 -0.00040 -0.00015 -0.00004 -0.00017 2.22938 A17 1.93292 0.00088 0.00077 0.00117 0.00196 1.93488 A18 2.12069 -0.00048 -0.00067 -0.00114 -0.00179 2.11890 A19 2.03170 0.00021 0.00066 0.00022 0.00089 2.03259 A20 2.03176 -0.00037 -0.00118 -0.00037 -0.00155 2.03021 A21 1.91609 0.00007 0.00123 -0.00059 0.00064 1.91673 A22 1.90850 -0.00001 0.00012 -0.00028 -0.00016 1.90833 A23 1.79055 -0.00006 -0.00066 0.00025 -0.00041 1.79014 A24 1.93117 -0.00001 0.00004 0.00001 0.00005 1.93122 A25 1.95627 0.00003 0.00023 0.00040 0.00063 1.95691 A26 1.95596 -0.00003 -0.00094 0.00017 -0.00077 1.95519 A27 1.78716 0.00016 0.00090 0.00030 0.00121 1.78836 A28 1.91181 0.00005 0.00002 -0.00004 -0.00002 1.91179 A29 1.91144 0.00007 0.00069 0.00064 0.00133 1.91277 A30 1.95976 -0.00016 -0.00079 -0.00062 -0.00141 1.95835 A31 1.95585 -0.00006 -0.00050 -0.00031 -0.00081 1.95503 A32 1.93212 -0.00003 -0.00019 0.00008 -0.00011 1.93201 D1 0.00059 -0.00017 -0.01216 -0.00102 -0.01319 -0.01260 D2 -3.13861 -0.00003 -0.00200 -0.00079 -0.00279 -3.14140 D3 3.12990 -0.00005 -0.00758 0.00152 -0.00605 3.12385 D4 -0.00930 0.00009 0.00259 0.00175 0.00435 -0.00495 D5 3.13721 -0.00003 -0.02179 0.01913 -0.00268 3.13453 D6 -0.01629 0.00009 -0.01599 0.02533 0.00933 -0.00696 D7 0.00737 -0.00015 -0.02623 0.01672 -0.00950 -0.00213 D8 3.13705 -0.00003 -0.02043 0.02292 0.00250 3.13956 D9 3.01861 -0.00015 -0.02955 -0.10022 -0.12977 2.88884 D10 -0.13158 -0.00003 -0.02973 -0.10071 -0.13043 -0.26201 D11 -0.12080 -0.00003 -0.02029 -0.10001 -0.12030 -0.24110 D12 3.01219 0.00009 -0.02047 -0.10050 -0.12096 2.89123 D13 3.12830 0.00004 0.00106 0.01035 0.01138 3.13968 D14 -0.00099 -0.00008 -0.00493 0.00393 -0.00102 -0.00201 D15 0.01757 0.00002 0.00233 0.00916 0.01151 0.02908 D16 -3.11172 -0.00010 -0.00366 0.00274 -0.00090 -3.11261 D17 2.65046 -0.00013 -0.05825 -0.03434 -0.09258 2.55788 D18 -0.51300 -0.00002 -0.05400 -0.03847 -0.09243 -0.60543 D19 -0.46233 -0.00017 -0.05709 -0.03549 -0.09261 -0.55494 D20 2.65739 -0.00006 -0.05284 -0.03961 -0.09246 2.56493 D21 -3.12517 -0.00009 -0.00482 0.00377 -0.00101 -3.12619 D22 -0.00393 0.00001 -0.00079 -0.00004 -0.00086 -0.00479 D23 3.13764 0.00011 0.01175 -0.00140 0.01035 -3.13519 D24 -0.01193 0.00022 0.01160 -0.00185 0.00975 -0.00218 D25 3.13125 0.00003 -0.00284 -0.00552 -0.00836 3.12289 D26 -1.06904 -0.00005 -0.00326 -0.00609 -0.00936 -1.07840 D27 1.05303 -0.00002 -0.00305 -0.00561 -0.00866 1.04437 D28 -0.99600 -0.00002 -0.00198 -0.00135 -0.00332 -0.99933 D29 1.12574 0.00001 -0.00108 -0.00189 -0.00296 1.12278 D30 -3.07863 -0.00006 -0.00245 -0.00168 -0.00413 -3.08276 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.374075 0.001800 NO RMS Displacement 0.109960 0.001200 NO Predicted change in Energy=-5.147689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076653 1.023066 -0.451661 2 6 0 1.038936 1.572733 -0.980248 3 6 0 -2.549910 1.149271 0.126697 4 6 0 -1.409273 1.662619 -0.384145 5 1 0 1.059481 2.569269 -1.432066 6 1 0 -3.482219 1.726279 0.120596 7 6 0 -2.703543 -0.172691 0.769266 8 6 0 2.345289 0.887655 -1.021409 9 8 0 -3.442913 -0.469063 1.678104 10 8 0 3.318385 1.188531 -1.672852 11 8 0 -1.882150 -1.108375 0.172411 12 8 0 2.355288 -0.204072 -0.174338 13 6 0 3.592456 -0.962940 -0.116288 14 1 0 3.859866 -1.314199 -1.118169 15 1 0 4.386039 -0.331559 0.296065 16 1 0 3.334277 -1.788440 0.554715 17 6 0 -1.951527 -2.461576 0.699708 18 1 0 -1.241534 -2.999963 0.063213 19 1 0 -1.646651 -2.460887 1.750731 20 1 0 -2.971236 -2.845381 0.592903 21 1 0 -0.032917 0.002413 -0.024521 22 1 0 -1.444533 2.677567 -0.808726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351324 0.000000 3 C 2.543113 3.779479 0.000000 4 C 1.479683 2.521338 1.351125 0.000000 5 H 2.154702 1.094370 4.180173 2.831060 0.000000 6 H 3.524183 4.655779 1.096438 2.134461 4.873237 7 C 3.133855 4.484802 1.477864 2.524650 5.150200 8 C 2.491737 1.475664 5.034835 3.886310 2.156332 9 O 4.253711 5.596672 2.413156 3.596197 6.259088 10 O 3.611782 2.413130 6.138144 4.923035 2.658394 11 O 2.862224 4.129129 2.354774 2.865619 4.975199 12 O 2.738086 2.353574 5.097365 4.207193 3.309444 13 C 4.185578 3.700883 6.499934 5.655316 4.541337 14 H 4.626362 4.038693 6.978797 6.096233 4.798126 15 H 4.723317 4.056896 7.094289 6.166447 4.739961 16 H 4.533410 4.349964 6.590676 5.940751 5.302040 17 C 4.121108 5.295354 3.704676 4.298577 6.238593 18 H 4.219811 5.215257 4.351094 4.686996 6.208613 19 H 4.410596 5.562438 4.060371 4.649446 6.538794 20 H 4.943137 6.170576 4.043773 4.869950 7.047384 21 H 1.107291 2.127953 2.770092 2.186314 3.124622 22 H 2.176227 2.723545 2.105366 1.100742 2.582706 6 7 8 9 10 6 H 0.000000 7 C 2.152487 0.000000 8 C 5.997276 5.460911 0.000000 9 O 2.692007 1.208508 6.529268 0.000000 10 O 7.053641 6.639313 1.209058 7.726039 0.000000 11 O 3.255484 1.380734 4.824995 2.260932 5.977151 12 O 6.155464 5.146178 1.381845 6.092692 2.261071 13 C 7.572255 6.406895 2.408189 7.277375 2.669614 14 H 8.042715 6.924145 2.674223 7.865366 2.620025 15 H 8.134801 7.107133 2.717882 7.951191 2.706879 16 H 7.681558 6.253955 3.259409 6.995218 3.718153 17 C 4.496279 2.410262 5.713337 2.674248 6.835517 18 H 5.230806 3.260284 5.399562 3.722822 6.430417 19 H 4.853763 2.704836 5.901955 2.683132 7.049167 20 H 4.624311 2.691846 6.693803 2.654624 7.808036 21 H 3.858816 2.791596 2.726408 3.840482 3.918557 22 H 2.433260 3.492726 4.196638 4.480974 5.064516 11 12 13 14 15 11 O 0.000000 12 O 4.346709 0.000000 13 C 5.484141 1.452527 0.000000 14 H 5.888862 2.094505 1.094832 0.000000 15 H 6.317351 2.088416 1.094737 1.800693 0.000000 16 H 5.274443 2.000040 1.094692 1.816504 1.815380 17 C 1.453963 4.940540 5.800647 6.196244 6.698108 18 H 2.000105 4.561859 5.248728 5.501067 6.232509 19 H 2.091852 4.981428 5.760021 6.314048 6.560750 20 H 2.092872 5.994750 6.865027 7.206680 7.780547 21 H 2.166171 2.401792 3.752820 4.252445 4.443139 22 H 3.935415 4.810918 6.253321 6.645795 6.653644 16 17 18 19 20 16 H 0.000000 17 C 5.330465 0.000000 18 H 4.758929 1.095024 0.000000 19 H 5.166458 1.094349 1.817262 0.000000 20 H 6.393597 1.094769 1.815582 1.800813 0.000000 21 H 3.857546 3.205748 3.237702 3.438533 4.138220 22 H 6.681408 5.379889 5.747681 5.744161 5.899011 21 22 21 H 0.000000 22 H 3.124754 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233203 0.988119 0.017453 2 6 0 -1.522126 1.388535 0.083945 3 6 0 2.253223 1.519541 -0.034553 4 6 0 0.951019 1.875280 0.022504 5 1 0 -1.819922 2.438761 0.161339 6 1 0 3.047011 2.275842 -0.025365 7 6 0 2.780060 0.143629 -0.150265 8 6 0 -2.667138 0.457697 0.075449 9 8 0 3.776961 -0.217645 -0.730059 10 8 0 -3.815973 0.695167 0.368035 11 8 0 1.981744 -0.748445 0.537720 12 8 0 -2.275185 -0.800716 -0.339602 13 6 0 -3.315894 -1.812210 -0.399962 14 1 0 -3.790044 -1.916027 0.581394 15 1 0 -4.053804 -1.528414 -1.157192 16 1 0 -2.758945 -2.710243 -0.685786 17 6 0 2.401841 -2.140291 0.520573 18 1 0 1.636834 -2.625681 1.135584 19 1 0 2.400625 -2.510281 -0.509332 20 1 0 3.399811 -2.228028 0.962024 21 1 0 0.000551 -0.092541 -0.042761 22 1 0 0.710806 2.947925 0.080489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6382328 0.4261893 0.3510872 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 402.2237921405 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000902 -0.001639 0.000166 Ang= 0.22 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) = -0.222766923491 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9943 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 0.000757999 0.000125685 0.000290665 2 6 -0.018418514 -0.001793883 0.005686155 3 6 0.018616497 0.002930916 -0.005984162 4 6 -0.000776469 -0.000750077 -0.000395641 5 1 -0.000046294 -0.000242841 0.000142658 6 1 0.000106159 0.000000095 0.000147668 7 6 -0.000086272 -0.000333514 -0.000052165 8 6 -0.000338537 -0.000356215 0.000075071 9 8 0.000031382 0.000021295 0.000019733 10 8 0.000138269 0.000096654 -0.000087187 11 8 -0.000044304 -0.000134269 0.000265426 12 8 -0.000276037 0.000136297 -0.000052190 13 6 0.000157153 -0.000044930 0.000014996 14 1 0.000008966 -0.000010795 -0.000007081 15 1 0.000013401 -0.000019211 -0.000019714 16 1 -0.000001043 -0.000008601 0.000020146 17 6 -0.000051198 0.000194847 -0.000152292 18 1 0.000032502 -0.000052774 0.000020741 19 1 0.000047964 -0.000027539 0.000032821 20 1 0.000002061 -0.000007102 0.000007982 21 1 0.000081265 0.000303947 -0.000185100 22 1 0.000045049 -0.000027984 0.000211470 ------------------------------------------------------------------- Cartesian Forces: Max 0.018616497 RMS 0.003412885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014877089 RMS 0.001857868 Search for a local minimum. Step number 43 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 DE= -3.29D-05 DEPred=-5.15D-05 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D+00 9.4282D-01 Trust test= 6.39D-01 RLast= 3.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 ITU= 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00042 0.00230 0.00384 0.00975 0.00985 Eigenvalues --- 0.01645 0.01728 0.01940 0.02013 0.02239 Eigenvalues --- 0.02382 0.02975 0.03347 0.04409 0.04874 Eigenvalues --- 0.10203 0.10273 0.10565 0.10905 0.11267 Eigenvalues --- 0.12917 0.14333 0.15481 0.15987 0.16005 Eigenvalues --- 0.16012 0.16022 0.16074 0.16218 0.16383 Eigenvalues --- 0.18456 0.20523 0.22767 0.24123 0.24903 Eigenvalues --- 0.25227 0.25325 0.26877 0.29588 0.31389 Eigenvalues --- 0.32618 0.34019 0.34176 0.34223 0.34277 Eigenvalues --- 0.34302 0.34339 0.34378 0.35892 0.37785 Eigenvalues --- 0.38526 0.39130 0.43526 0.48665 0.50385 Eigenvalues --- 0.50595 0.69899 0.98814 1.028341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.44659622D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56123 0.63504 -0.11203 -0.84344 0.75919 Iteration 1 RMS(Cart)= 0.05757956 RMS(Int)= 0.00142732 Iteration 2 RMS(Cart)= 0.00214490 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55363 -0.00462 -0.00076 -0.00004 -0.00080 2.55284 R2 2.79619 -0.00343 -0.00057 0.00122 0.00066 2.79686 R3 2.09248 -0.00035 -0.00011 -0.00085 -0.00096 2.09152 R4 7.14218 -0.01488 0.00000 0.00000 0.00000 7.14218 R5 2.06806 -0.00028 -0.00042 -0.00077 -0.00118 2.06688 R6 2.78860 -0.00017 -0.00083 0.00072 -0.00010 2.78850 R7 2.55326 -0.00468 -0.00020 -0.00169 -0.00188 2.55138 R8 2.07197 -0.00009 0.00090 -0.00019 0.00071 2.07268 R9 2.79276 0.00037 0.00026 0.00078 0.00103 2.79379 R10 2.08010 -0.00011 0.00024 -0.00036 -0.00011 2.07999 R11 2.28375 -0.00001 0.00069 -0.00029 0.00040 2.28415 R12 2.60921 -0.00007 -0.00032 -0.00029 -0.00061 2.60860 R13 2.28479 0.00018 0.00018 0.00015 0.00033 2.28512 R14 2.61131 -0.00007 -0.00021 0.00006 -0.00016 2.61115 R15 2.74759 -0.00013 0.00011 -0.00042 -0.00032 2.74727 R16 2.74488 0.00020 0.00031 0.00011 0.00042 2.74530 R17 2.06893 0.00001 0.00016 -0.00006 0.00010 2.06903 R18 2.06875 -0.00001 -0.00003 -0.00008 -0.00011 2.06864 R19 2.06867 0.00002 -0.00001 0.00005 0.00004 2.06871 R20 2.06930 0.00003 0.00001 0.00008 0.00009 2.06938 R21 2.06802 0.00004 0.00007 0.00013 0.00019 2.06821 R22 2.06881 0.00000 -0.00002 0.00001 0.00000 2.06881 A1 2.19634 -0.00228 -0.00053 0.00034 -0.00018 2.19616 A2 2.08658 0.00103 -0.00029 -0.00005 -0.00034 2.08624 A3 2.00025 0.00125 0.00081 -0.00031 0.00050 2.00075 A4 2.15004 0.00022 0.00009 0.00081 0.00091 2.15095 A5 2.15664 -0.00053 -0.00034 -0.00173 -0.00207 2.15458 A6 1.97644 0.00031 0.00028 0.00088 0.00116 1.97760 A7 2.11273 -0.00005 -0.00187 0.00094 -0.00092 2.11180 A8 2.20435 0.00014 0.00440 -0.00097 0.00344 2.20779 A9 1.96575 -0.00009 -0.00251 -0.00003 -0.00253 1.96322 A10 2.23108 -0.00174 0.00242 0.00042 0.00284 2.23392 A11 1.99301 0.00087 -0.00114 -0.00047 -0.00161 1.99141 A12 2.05909 0.00087 -0.00131 0.00005 -0.00125 2.05784 A13 2.22679 -0.00010 -0.00289 0.00046 -0.00243 2.22436 A14 1.93520 0.00018 0.00396 -0.00102 0.00295 1.93814 A15 2.12099 -0.00008 -0.00102 0.00055 -0.00047 2.12052 A16 2.22938 0.00001 -0.00056 -0.00025 -0.00080 2.22858 A17 1.93488 -0.00012 0.00023 0.00068 0.00092 1.93580 A18 2.11890 0.00010 0.00032 -0.00044 -0.00011 2.11878 A19 2.03259 0.00009 0.00009 0.00019 0.00028 2.03287 A20 2.03021 -0.00002 -0.00020 -0.00021 -0.00041 2.02980 A21 1.91673 0.00001 0.00013 -0.00027 -0.00013 1.91660 A22 1.90833 0.00004 0.00028 -0.00011 0.00017 1.90850 A23 1.79014 -0.00001 -0.00021 0.00008 -0.00013 1.79001 A24 1.93122 -0.00002 -0.00006 0.00002 -0.00004 1.93118 A25 1.95691 0.00000 -0.00027 0.00019 -0.00007 1.95683 A26 1.95519 -0.00001 0.00014 0.00007 0.00021 1.95540 A27 1.78836 0.00006 0.00011 0.00016 0.00027 1.78864 A28 1.91179 0.00002 0.00021 0.00005 0.00026 1.91206 A29 1.91277 0.00001 -0.00038 0.00029 -0.00009 1.91268 A30 1.95835 -0.00007 -0.00010 -0.00048 -0.00058 1.95777 A31 1.95503 -0.00001 0.00021 -0.00002 0.00019 1.95522 A32 1.93201 -0.00001 -0.00005 0.00002 -0.00003 1.93198 D1 -0.01260 0.00014 0.00298 0.00346 0.00644 -0.00615 D2 -3.14140 0.00024 -0.00059 0.00650 0.00591 -3.13549 D3 3.12385 0.00001 0.00158 0.00087 0.00246 3.12630 D4 -0.00495 0.00011 -0.00199 0.00391 0.00192 -0.00303 D5 3.13453 0.00008 -0.00360 0.00750 0.00390 3.13843 D6 -0.00696 -0.00014 -0.00961 0.00608 -0.00353 -0.01049 D7 -0.00213 0.00020 -0.00227 0.00998 0.00772 0.00558 D8 3.13956 -0.00002 -0.00828 0.00856 0.00029 3.13985 D9 2.88884 -0.00002 0.07466 -0.00795 0.06671 2.95555 D10 -0.26201 -0.00003 0.07651 -0.00833 0.06818 -0.19383 D11 -0.24110 0.00007 0.07140 -0.00518 0.06622 -0.17488 D12 2.89123 0.00006 0.07325 -0.00556 0.06769 2.95892 D13 3.13968 -0.00018 -0.00725 -0.00061 -0.00787 3.13181 D14 -0.00201 0.00005 -0.00105 0.00086 -0.00019 -0.00220 D15 0.02908 -0.00007 -0.00953 0.00230 -0.00722 0.02186 D16 -3.11261 0.00015 -0.00332 0.00377 0.00045 -3.11216 D17 2.55788 -0.00006 0.05348 -0.01130 0.04218 2.60006 D18 -0.60543 0.00003 0.05688 -0.01217 0.04472 -0.56071 D19 -0.55494 0.00003 0.05139 -0.00861 0.04276 -0.51218 D20 2.56493 0.00013 0.05479 -0.00948 0.04531 2.61023 D21 -3.12619 -0.00004 -0.00258 0.00096 -0.00160 -3.12779 D22 -0.00479 0.00005 0.00059 0.00015 0.00074 -0.00405 D23 -3.13519 0.00000 0.00060 0.00026 0.00086 -3.13434 D24 -0.00218 -0.00001 0.00231 -0.00009 0.00222 0.00004 D25 3.12289 0.00001 0.00521 -0.00185 0.00336 3.12625 D26 -1.07840 -0.00003 0.00525 -0.00229 0.00296 -1.07544 D27 1.04437 -0.00002 0.00509 -0.00205 0.00304 1.04741 D28 -0.99933 -0.00002 0.00007 -0.00125 -0.00118 -1.00050 D29 1.12278 -0.00002 0.00025 -0.00146 -0.00121 1.12157 D30 -3.08276 -0.00002 0.00043 -0.00139 -0.00096 -3.08373 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.191284 0.001800 NO RMS Displacement 0.057767 0.001200 NO Predicted change in Energy=-1.236602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074956 1.030500 -0.448793 2 6 0 1.041494 1.586592 -0.967675 3 6 0 -2.555666 1.145246 0.104762 4 6 0 -1.413474 1.660052 -0.398453 5 1 0 1.061201 2.582997 -1.418304 6 1 0 -3.489155 1.720911 0.090382 7 6 0 -2.715537 -0.175104 0.750375 8 6 0 2.350727 0.906538 -0.996979 9 8 0 -3.492245 -0.475613 1.626399 10 8 0 3.347654 1.247271 -1.590508 11 8 0 -1.850033 -1.101797 0.204772 12 8 0 2.331339 -0.234566 -0.218023 13 6 0 3.569080 -0.992603 -0.155932 14 1 0 3.877773 -1.282493 -1.165608 15 1 0 4.342623 -0.385260 0.324786 16 1 0 3.288209 -1.857536 0.453492 17 6 0 -1.920833 -2.450352 0.743200 18 1 0 -1.168886 -2.981667 0.150359 19 1 0 -1.670273 -2.433063 1.808444 20 1 0 -2.926329 -2.854892 0.588791 21 1 0 -0.028217 0.011040 -0.020438 22 1 0 -1.449539 2.674056 -0.825063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350902 0.000000 3 C 2.544310 3.779480 0.000000 4 C 1.480033 2.521166 1.350131 0.000000 5 H 2.154309 1.093744 4.179543 2.831243 0.000000 6 H 3.524788 4.654494 1.096814 2.133335 4.870838 7 C 3.140725 4.491163 1.478410 2.526454 5.155000 8 C 2.489942 1.475609 5.034233 3.885257 2.156595 9 O 4.272314 5.615755 2.412415 3.603107 6.273689 10 O 3.614521 2.412765 6.142763 4.925416 2.653618 11 O 2.850392 4.118616 2.357355 2.860468 4.968637 12 O 2.728352 2.354208 5.088309 4.200685 3.315507 13 C 4.178243 3.701333 6.492370 5.649888 4.546202 14 H 4.635496 4.039220 6.992631 6.102818 4.789462 15 H 4.702957 4.056613 7.069459 6.151344 4.755696 16 H 4.523909 4.350800 6.579452 5.933385 5.308627 17 C 4.116363 5.291446 3.706608 4.296069 6.236924 18 H 4.201565 5.196611 4.353923 4.680446 6.196730 19 H 4.431301 5.587320 4.060880 4.657245 6.560008 20 H 4.929826 6.155728 4.046329 4.862931 7.035585 21 H 1.106784 2.126947 2.773102 2.186566 3.123430 22 H 2.175393 2.721794 2.103652 1.100682 2.581480 6 7 8 9 10 6 H 0.000000 7 C 2.151499 0.000000 8 C 5.995813 5.467195 0.000000 9 O 2.680313 1.208718 6.552310 0.000000 10 O 7.056323 6.653207 1.209231 7.752486 0.000000 11 O 3.266112 1.380414 4.808741 2.260529 5.979724 12 O 6.147939 5.139288 1.381763 6.113438 2.261073 13 C 7.565878 6.402039 2.408004 7.301116 2.669096 14 H 8.054165 6.954785 2.674353 7.922343 2.619402 15 H 8.113424 7.074102 2.717252 7.942766 2.706191 16 H 7.672666 6.242090 3.259271 7.018545 3.717700 17 C 4.503914 2.410054 5.704661 2.673756 6.846574 18 H 5.244186 3.260206 5.368630 3.722499 6.427570 19 H 4.849286 2.703788 5.932265 2.680360 7.090651 20 H 4.637150 2.692918 6.671607 2.656663 7.806404 21 H 3.861869 2.801872 2.723035 3.866315 3.922995 22 H 2.430342 3.493203 4.194722 4.483607 5.063071 11 12 13 14 15 11 O 0.000000 12 O 4.291237 0.000000 13 C 5.432201 1.452749 0.000000 14 H 5.892228 2.094642 1.094885 0.000000 15 H 6.235128 2.088687 1.094680 1.800662 0.000000 16 H 5.199474 2.000141 1.094712 1.816521 1.815476 17 C 1.453795 4.890258 5.750880 6.215407 6.608371 18 H 2.000208 4.464733 5.147670 5.485228 6.094955 19 H 2.091972 4.995283 5.777934 6.399189 6.523010 20 H 2.092660 5.929598 6.798020 7.200428 7.681565 21 H 2.146658 2.380518 3.737139 4.270995 4.402326 22 H 3.934212 4.808702 6.251293 6.644584 6.650617 16 17 18 19 20 16 H 0.000000 17 C 5.250665 0.000000 18 H 4.606653 1.095071 0.000000 19 H 5.172395 1.094451 1.817031 0.000000 20 H 6.295515 1.094768 1.815737 1.800880 0.000000 21 H 3.835997 3.197436 3.207272 3.466237 4.121138 22 H 6.679543 5.379696 5.746078 5.750369 5.894842 21 22 21 H 0.000000 22 H 3.123977 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236182 0.991003 0.017362 2 6 0 -1.524146 1.394083 0.077453 3 6 0 2.252155 1.520963 -0.011558 4 6 0 0.950441 1.875197 0.042400 5 1 0 -1.820709 2.443753 0.158204 6 1 0 3.044958 2.278687 0.006224 7 6 0 2.785331 0.147599 -0.135220 8 6 0 -2.669365 0.463799 0.055893 9 8 0 3.807865 -0.197553 -0.679549 10 8 0 -3.830528 0.715386 0.280934 11 8 0 1.959645 -0.763177 0.492689 12 8 0 -2.261311 -0.813112 -0.279159 13 6 0 -3.301640 -1.825032 -0.344067 14 1 0 -3.823979 -1.882428 0.616475 15 1 0 -4.000298 -1.575819 -1.149110 16 1 0 -2.734410 -2.736114 -0.559878 17 6 0 2.383506 -2.153387 0.458380 18 1 0 1.591163 -2.656382 1.022623 19 1 0 2.432365 -2.495903 -0.579945 20 1 0 3.359491 -2.251640 0.944503 21 1 0 -0.005176 -0.089360 -0.049149 22 1 0 0.710624 2.947499 0.106881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6490329 0.4276913 0.3501479 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 402.4056350149 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000390 0.001004 -0.000028 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222774415703 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9943 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 -0.000269062 0.000128304 -0.000117378 2 6 -0.018033917 -0.002102345 0.005278882 3 6 0.017578618 0.002064970 -0.005255998 4 6 0.000509922 0.000038561 -0.000041432 5 1 0.000007913 0.000005292 0.000017259 6 1 0.000096219 -0.000071284 -0.000013403 7 6 -0.000026171 0.000067598 0.000055030 8 6 -0.000019880 0.000021940 0.000125190 9 8 0.000064273 0.000019146 -0.000074746 10 8 0.000004437 -0.000012378 -0.000037486 11 8 -0.000076532 -0.000119981 0.000070119 12 8 0.000052095 -0.000028640 -0.000009073 13 6 0.000045176 -0.000054620 0.000012101 14 1 -0.000008294 -0.000000820 0.000003973 15 1 0.000012323 0.000002614 -0.000012681 16 1 0.000007449 0.000010360 -0.000003030 17 6 -0.000031226 0.000050628 -0.000048050 18 1 0.000010863 -0.000013650 -0.000001106 19 1 0.000020459 -0.000005789 0.000013074 20 1 0.000004158 0.000000015 0.000003819 21 1 0.000026956 -0.000077872 0.000063043 22 1 0.000024220 0.000077949 -0.000028106 ------------------------------------------------------------------- Cartesian Forces: Max 0.018033917 RMS 0.003254095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014463789 RMS 0.001801307 Search for a local minimum. Step number 44 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 DE= -7.49D-06 DEPred=-1.24D-05 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D+00 4.8488D-01 Trust test= 6.06D-01 RLast= 1.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00058 0.00239 0.00374 0.00967 0.00982 Eigenvalues --- 0.01665 0.01866 0.01972 0.02015 0.02257 Eigenvalues --- 0.02395 0.02824 0.03376 0.04514 0.04970 Eigenvalues --- 0.10249 0.10276 0.10829 0.10908 0.12378 Eigenvalues --- 0.13554 0.14515 0.15648 0.15984 0.16006 Eigenvalues --- 0.16011 0.16022 0.16087 0.16218 0.16736 Eigenvalues --- 0.18793 0.20383 0.22781 0.24097 0.24905 Eigenvalues --- 0.25241 0.25341 0.26924 0.30438 0.31461 Eigenvalues --- 0.32949 0.34046 0.34175 0.34206 0.34276 Eigenvalues --- 0.34321 0.34339 0.34451 0.35726 0.37742 Eigenvalues --- 0.38560 0.39132 0.43140 0.49317 0.50607 Eigenvalues --- 0.51696 0.69558 0.98854 1.027561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-9.57835653D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01148 0.20357 -0.33825 0.22833 -0.10513 Iteration 1 RMS(Cart)= 0.03877706 RMS(Int)= 0.00070671 Iteration 2 RMS(Cart)= 0.00101770 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55284 -0.00413 0.00044 -0.00042 0.00001 2.55285 R2 2.79686 -0.00385 0.00028 -0.00100 -0.00073 2.79613 R3 2.09152 0.00010 -0.00013 0.00031 0.00018 2.09170 R4 7.14218 -0.01446 0.00000 0.00000 0.00000 7.14218 R5 2.06688 0.00000 0.00013 -0.00015 -0.00002 2.06686 R6 2.78850 0.00011 0.00012 0.00000 0.00012 2.78861 R7 2.55138 -0.00382 0.00030 0.00044 0.00073 2.55211 R8 2.07268 -0.00012 -0.00048 -0.00029 -0.00077 2.07191 R9 2.79379 0.00001 0.00016 -0.00026 -0.00010 2.79369 R10 2.07999 0.00008 -0.00026 0.00054 0.00028 2.08027 R11 2.28415 -0.00010 -0.00030 -0.00003 -0.00032 2.28382 R12 2.60860 0.00000 0.00017 0.00000 0.00017 2.60877 R13 2.28512 0.00002 -0.00011 0.00009 -0.00002 2.28510 R14 2.61115 0.00005 0.00013 -0.00009 0.00003 2.61119 R15 2.74727 -0.00004 -0.00001 -0.00021 -0.00022 2.74705 R16 2.74530 0.00007 -0.00012 0.00030 0.00017 2.74547 R17 2.06903 -0.00001 -0.00006 0.00003 -0.00003 2.06900 R18 2.06864 0.00000 0.00003 0.00002 0.00005 2.06869 R19 2.06871 -0.00001 0.00000 -0.00001 -0.00001 2.06870 R20 2.06938 0.00001 0.00001 0.00004 0.00005 2.06943 R21 2.06821 0.00002 -0.00005 0.00007 0.00003 2.06824 R22 2.06881 0.00000 0.00001 -0.00001 0.00000 2.06881 A1 2.19616 -0.00262 -0.00016 0.00055 0.00038 2.19654 A2 2.08624 0.00130 0.00022 -0.00035 -0.00013 2.08611 A3 2.00075 0.00133 -0.00005 -0.00020 -0.00025 2.00050 A4 2.15095 -0.00005 -0.00013 0.00004 -0.00009 2.15085 A5 2.15458 0.00010 0.00050 -0.00070 -0.00020 2.15437 A6 1.97760 -0.00005 -0.00038 0.00065 0.00027 1.97788 A7 2.11180 -0.00011 0.00086 0.00028 0.00113 2.11294 A8 2.20779 0.00022 -0.00192 -0.00042 -0.00234 2.20545 A9 1.96322 -0.00011 0.00103 0.00011 0.00113 1.96435 A10 2.23392 -0.00205 -0.00099 0.00042 -0.00057 2.23335 A11 1.99141 0.00100 0.00049 -0.00020 0.00030 1.99170 A12 2.05784 0.00105 0.00050 -0.00023 0.00028 2.05812 A13 2.22436 -0.00008 0.00126 -0.00008 0.00118 2.22554 A14 1.93814 0.00016 -0.00175 0.00007 -0.00168 1.93646 A15 2.12052 -0.00009 0.00046 0.00003 0.00049 2.12101 A16 2.22858 -0.00011 0.00019 -0.00019 0.00001 2.22858 A17 1.93580 0.00021 -0.00003 0.00013 0.00010 1.93590 A18 2.11878 -0.00010 -0.00017 0.00006 -0.00011 2.11867 A19 2.03287 0.00004 0.00008 0.00008 0.00015 2.03302 A20 2.02980 0.00000 0.00008 -0.00011 -0.00003 2.02977 A21 1.91660 -0.00001 0.00002 0.00001 0.00003 1.91663 A22 1.90850 0.00001 -0.00011 0.00017 0.00006 1.90857 A23 1.79001 0.00001 0.00006 -0.00007 -0.00002 1.79000 A24 1.93118 -0.00001 0.00001 -0.00007 -0.00006 1.93112 A25 1.95683 0.00000 0.00014 -0.00001 0.00013 1.95696 A26 1.95540 0.00000 -0.00013 -0.00002 -0.00014 1.95526 A27 1.78864 0.00001 0.00000 0.00014 0.00014 1.78878 A28 1.91206 0.00000 -0.00014 0.00000 -0.00014 1.91191 A29 1.91268 0.00001 0.00021 0.00010 0.00031 1.91299 A30 1.95777 -0.00002 0.00003 -0.00025 -0.00023 1.95754 A31 1.95522 0.00000 -0.00012 0.00001 -0.00012 1.95511 A32 1.93198 0.00000 0.00003 0.00002 0.00005 1.93204 D1 -0.00615 -0.00002 -0.00127 0.00109 -0.00018 -0.00633 D2 -3.13549 -0.00002 0.00105 0.00109 0.00214 -3.13335 D3 3.12630 0.00001 -0.00088 0.00032 -0.00055 3.12575 D4 -0.00303 0.00000 0.00144 0.00032 0.00176 -0.00127 D5 3.13843 0.00001 0.00510 0.00135 0.00645 -3.13830 D6 -0.01049 0.00001 0.00680 0.00036 0.00716 -0.00333 D7 0.00558 -0.00002 0.00472 0.00208 0.00681 0.01239 D8 3.13985 -0.00002 0.00643 0.00109 0.00752 -3.13582 D9 2.95555 -0.00004 -0.04340 -0.00742 -0.05082 2.90473 D10 -0.19383 0.00000 -0.04438 -0.00713 -0.05151 -0.24534 D11 -0.17488 -0.00004 -0.04129 -0.00742 -0.04871 -0.22359 D12 2.95892 0.00000 -0.04227 -0.00714 -0.04940 2.90952 D13 3.13181 -0.00001 0.00212 -0.00151 0.00060 3.13242 D14 -0.00220 0.00000 0.00036 -0.00049 -0.00013 -0.00234 D15 0.02186 0.00002 0.00363 0.00009 0.00372 0.02558 D16 -3.11216 0.00002 0.00187 0.00111 0.00298 -3.10918 D17 2.60006 -0.00002 -0.03202 -0.00415 -0.03616 2.56390 D18 -0.56071 -0.00007 -0.03361 -0.00340 -0.03700 -0.59771 D19 -0.51218 0.00000 -0.03061 -0.00267 -0.03328 -0.54546 D20 2.61023 -0.00005 -0.03220 -0.00192 -0.03412 2.57611 D21 -3.12779 0.00003 0.00116 -0.00048 0.00068 -3.12711 D22 -0.00405 -0.00002 -0.00031 0.00022 -0.00009 -0.00415 D23 -3.13434 -0.00005 -0.00030 -0.00126 -0.00156 -3.13590 D24 0.00004 -0.00001 -0.00121 -0.00100 -0.00221 -0.00217 D25 3.12625 0.00000 -0.00295 -0.00136 -0.00430 3.12195 D26 -1.07544 -0.00002 -0.00298 -0.00158 -0.00456 -1.07999 D27 1.04741 -0.00001 -0.00290 -0.00149 -0.00438 1.04302 D28 -1.00050 -0.00001 -0.00006 -0.00206 -0.00211 -1.00262 D29 1.12157 -0.00002 -0.00009 -0.00203 -0.00213 1.11944 D30 -3.08373 -0.00001 -0.00026 -0.00201 -0.00227 -3.08599 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.123861 0.001800 NO RMS Displacement 0.038889 0.001200 NO Predicted change in Energy=-2.369836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074879 1.026456 -0.452550 2 6 0 1.042114 1.582678 -0.970138 3 6 0 -2.552118 1.145613 0.113810 4 6 0 -1.411295 1.658939 -0.395033 5 1 0 1.063662 2.581889 -1.414400 6 1 0 -3.484983 1.721629 0.104884 7 6 0 -2.706745 -0.173831 0.762427 8 6 0 2.348624 0.897744 -1.008880 9 8 0 -3.454091 -0.466704 1.665913 10 8 0 3.330272 1.213211 -1.640594 11 8 0 -1.875245 -1.110079 0.181195 12 8 0 2.347671 -0.213449 -0.187559 13 6 0 3.584455 -0.973719 -0.131850 14 1 0 3.862633 -1.304140 -1.137920 15 1 0 4.373640 -0.351343 0.301988 16 1 0 3.318911 -1.812897 0.519037 17 6 0 -1.944122 -2.459682 0.716919 18 1 0 -1.225798 -2.999802 0.091208 19 1 0 -1.648815 -2.450810 1.770755 20 1 0 -2.961179 -2.848541 0.603348 21 1 0 -0.030166 0.003848 -0.031296 22 1 0 -1.447589 2.673248 -0.821278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350908 0.000000 3 C 2.543949 3.779480 0.000000 4 C 1.479646 2.521067 1.350519 0.000000 5 H 2.154252 1.093734 4.179973 2.831318 0.000000 6 H 3.524601 4.655060 1.096409 2.134017 4.872211 7 C 3.137448 4.487878 1.478359 2.525262 5.152527 8 C 2.489867 1.475671 5.033800 3.885000 2.156831 9 O 4.258695 5.600409 2.412912 3.597063 6.260378 10 O 3.611285 2.412817 6.138812 4.922658 2.657436 11 O 2.864914 4.133701 2.356022 2.866138 4.981337 12 O 2.734288 2.354354 5.093703 4.204606 3.311756 13 C 4.182615 3.701539 6.496879 5.653112 4.543311 14 H 4.626598 4.039455 6.979767 6.094755 4.797072 15 H 4.717730 4.056823 7.088188 6.163810 4.744027 16 H 4.530311 4.351020 6.586803 5.938352 5.304570 17 C 4.124910 5.301362 3.705610 4.299230 6.245536 18 H 4.222681 5.221973 4.352482 4.687719 6.218018 19 H 4.417210 5.569795 4.061487 4.651568 6.544524 20 H 4.945832 6.175590 4.044780 4.869936 7.054092 21 H 1.106879 2.126949 2.772169 2.186126 3.123416 22 H 2.175366 2.722154 2.104292 1.100830 2.581961 6 7 8 9 10 6 H 0.000000 7 C 2.151926 0.000000 8 C 5.995851 5.462834 0.000000 9 O 2.688227 1.208547 6.533585 0.000000 10 O 7.053573 6.644093 1.209221 7.731926 0.000000 11 O 3.258167 1.380501 4.825836 2.260768 5.984480 12 O 6.152228 5.143070 1.381781 6.095895 2.261012 13 C 7.569537 6.404588 2.408076 7.282180 2.669003 14 H 8.042842 6.931497 2.675288 7.880179 2.621668 15 H 8.129823 7.097561 2.716483 7.946507 2.703714 16 H 7.678371 6.249345 3.259380 7.000080 3.717723 17 C 4.498022 2.410140 5.716499 2.674426 6.845966 18 H 5.234120 3.260345 5.401625 3.723113 6.442545 19 H 4.853440 2.705655 5.909205 2.684528 7.060713 20 H 4.627018 2.691490 6.695367 2.654272 7.817638 21 H 3.860709 2.797434 2.722749 3.850350 3.917263 22 H 2.431940 3.492772 4.195098 4.480119 5.062702 11 12 13 14 15 11 O 0.000000 12 O 4.332775 0.000000 13 C 5.470367 1.452841 0.000000 14 H 5.890753 2.094732 1.094869 0.000000 15 H 6.295938 2.088833 1.094706 1.800635 0.000000 16 H 5.252366 2.000205 1.094709 1.816583 1.815408 17 C 1.453676 4.927792 5.787371 6.204363 6.673184 18 H 2.000233 4.539951 5.224299 5.502559 6.197780 19 H 2.091777 4.981233 5.760974 6.336506 6.544846 20 H 2.092778 5.979392 6.848415 7.209827 7.754121 21 H 2.165710 2.392853 3.745829 4.253156 4.430660 22 H 3.937182 4.810262 6.252771 6.642164 6.655568 16 17 18 19 20 16 H 0.000000 17 C 5.306318 0.000000 18 H 4.716584 1.095096 0.000000 19 H 5.162561 1.094466 1.816925 0.000000 20 H 6.365469 1.094766 1.815686 1.800924 0.000000 21 H 3.849643 3.208120 3.235190 3.448588 4.138808 22 H 6.681427 5.381409 5.750245 5.745877 5.900057 21 22 21 H 0.000000 22 H 3.123917 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236379 0.989668 0.019555 2 6 0 -1.524871 1.391630 0.075824 3 6 0 2.251150 1.520905 -0.021268 4 6 0 0.949124 1.874912 0.036253 5 1 0 -1.822690 2.441637 0.146847 6 1 0 3.044263 2.277833 -0.009311 7 6 0 2.781108 0.146409 -0.145567 8 6 0 -2.668668 0.459305 0.065609 9 8 0 3.783003 -0.206749 -0.721825 10 8 0 -3.822266 0.701488 0.335374 11 8 0 1.979274 -0.754431 0.526245 12 8 0 -2.269927 -0.806540 -0.319049 13 6 0 -3.309977 -1.819337 -0.376370 14 1 0 -3.797221 -1.906649 0.600209 15 1 0 -4.037777 -1.548667 -1.148009 16 1 0 -2.749106 -2.721881 -0.639479 17 6 0 2.401713 -2.145081 0.497791 18 1 0 1.633304 -2.638425 1.102269 19 1 0 2.407848 -2.504803 -0.535853 20 1 0 3.396823 -2.235951 0.945017 21 1 0 -0.004086 -0.091114 -0.036421 22 1 0 0.708773 2.947417 0.097815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6401030 0.4266146 0.3506552 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 402.2444798203 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000787 -0.000321 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222776726298 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9943 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 0.000003630 -0.000178362 0.000010139 2 6 -0.018073431 -0.002122295 0.005423025 3 6 0.018145080 0.002302867 -0.005437275 4 6 -0.000122344 0.000018981 0.000045131 5 1 0.000020687 -0.000005547 0.000011315 6 1 0.000025114 -0.000005725 -0.000042662 7 6 0.000018354 -0.000069166 -0.000040515 8 6 0.000045953 -0.000047924 0.000026170 9 8 -0.000011544 -0.000007879 -0.000002935 10 8 0.000007275 0.000017044 -0.000009566 11 8 0.000029811 0.000026257 0.000060338 12 8 -0.000084044 0.000035705 -0.000049806 13 6 0.000034243 -0.000014789 0.000016426 14 1 -0.000023142 0.000006898 0.000012502 15 1 0.000007400 0.000000928 -0.000014350 16 1 -0.000003782 0.000007632 0.000002736 17 6 -0.000022748 0.000019807 -0.000020503 18 1 0.000001630 -0.000007248 -0.000003644 19 1 0.000010819 -0.000001507 0.000003756 20 1 -0.000000554 -0.000007845 0.000007298 21 1 -0.000007078 0.000058877 -0.000005291 22 1 -0.000001331 -0.000026711 0.000007711 ------------------------------------------------------------------- Cartesian Forces: Max 0.018145080 RMS 0.003313798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014639804 RMS 0.001821695 Search for a local minimum. Step number 45 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 DE= -2.31D-06 DEPred=-2.37D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D+00 3.7133D-01 Trust test= 9.75D-01 RLast= 1.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00061 0.00258 0.00382 0.00890 0.00981 Eigenvalues --- 0.01758 0.01882 0.01972 0.02016 0.02269 Eigenvalues --- 0.02446 0.03114 0.03379 0.04449 0.04915 Eigenvalues --- 0.10228 0.10276 0.10771 0.10911 0.12432 Eigenvalues --- 0.13286 0.14465 0.15516 0.15982 0.16009 Eigenvalues --- 0.16013 0.16024 0.16080 0.16207 0.16619 Eigenvalues --- 0.18916 0.20261 0.22767 0.24186 0.24911 Eigenvalues --- 0.25232 0.25362 0.26918 0.30560 0.31546 Eigenvalues --- 0.32798 0.34052 0.34159 0.34202 0.34275 Eigenvalues --- 0.34328 0.34340 0.34482 0.35916 0.37686 Eigenvalues --- 0.38605 0.39043 0.43765 0.49116 0.50538 Eigenvalues --- 0.50898 0.70769 0.98739 1.026501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-9.05282017D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54843 0.46977 0.05008 -0.14219 0.07390 Iteration 1 RMS(Cart)= 0.01417532 RMS(Int)= 0.00008791 Iteration 2 RMS(Cart)= 0.00013710 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55285 -0.00407 0.00014 0.00001 0.00015 2.55299 R2 2.79613 -0.00356 0.00041 -0.00043 -0.00003 2.79610 R3 2.09170 -0.00006 -0.00013 0.00011 -0.00003 2.09167 R4 7.14218 -0.01464 0.00000 0.00000 0.00000 7.14218 R5 2.06686 -0.00001 -0.00007 -0.00010 -0.00018 2.06668 R6 2.78861 -0.00002 0.00001 0.00000 0.00001 2.78863 R7 2.55211 -0.00430 -0.00025 0.00026 0.00001 2.55212 R8 2.07191 -0.00002 0.00029 -0.00019 0.00010 2.07202 R9 2.79369 0.00004 0.00012 -0.00004 0.00008 2.79377 R10 2.08027 -0.00003 -0.00016 0.00021 0.00005 2.08031 R11 2.28382 0.00001 0.00011 -0.00002 0.00008 2.28391 R12 2.60877 -0.00003 -0.00010 -0.00002 -0.00012 2.60865 R13 2.28510 0.00002 0.00001 0.00005 0.00006 2.28515 R14 2.61119 -0.00005 0.00001 -0.00009 -0.00008 2.61111 R15 2.74705 -0.00001 0.00007 -0.00010 -0.00003 2.74702 R16 2.74547 0.00001 -0.00008 0.00012 0.00004 2.74551 R17 2.06900 -0.00002 0.00002 -0.00002 0.00000 2.06900 R18 2.06869 0.00000 -0.00003 0.00000 -0.00002 2.06867 R19 2.06870 0.00000 0.00001 -0.00002 -0.00002 2.06868 R20 2.06943 0.00001 -0.00002 0.00003 0.00001 2.06944 R21 2.06824 0.00001 -0.00001 0.00005 0.00004 2.06829 R22 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A1 2.19654 -0.00245 -0.00041 -0.00007 -0.00048 2.19606 A2 2.08611 0.00123 0.00010 -0.00005 0.00005 2.08616 A3 2.00050 0.00122 0.00031 0.00012 0.00043 2.00094 A4 2.15085 0.00007 0.00004 0.00019 0.00022 2.15108 A5 2.15437 -0.00010 0.00016 -0.00051 -0.00035 2.15402 A6 1.97788 0.00003 -0.00019 0.00033 0.00014 1.97801 A7 2.11294 0.00000 -0.00040 -0.00006 -0.00046 2.11248 A8 2.20545 -0.00005 0.00106 0.00011 0.00117 2.20662 A9 1.96435 0.00005 -0.00063 -0.00005 -0.00068 1.96367 A10 2.23335 -0.00225 0.00019 0.00018 0.00037 2.23372 A11 1.99170 0.00113 -0.00009 -0.00008 -0.00016 1.99154 A12 2.05812 0.00112 -0.00011 -0.00010 -0.00021 2.05791 A13 2.22554 0.00000 -0.00052 -0.00017 -0.00069 2.22486 A14 1.93646 0.00000 0.00070 0.00026 0.00096 1.93742 A15 2.12101 0.00000 -0.00018 -0.00008 -0.00027 2.12074 A16 2.22858 0.00004 -0.00007 -0.00005 -0.00012 2.22846 A17 1.93590 -0.00011 0.00014 -0.00001 0.00013 1.93602 A18 2.11867 0.00007 -0.00007 0.00007 0.00000 2.11868 A19 2.03302 0.00001 -0.00002 0.00008 0.00006 2.03308 A20 2.02977 0.00001 -0.00003 -0.00010 -0.00013 2.02964 A21 1.91663 -0.00003 -0.00003 -0.00015 -0.00017 1.91646 A22 1.90857 0.00002 -0.00005 0.00014 0.00009 1.90866 A23 1.79000 -0.00001 0.00001 -0.00006 -0.00005 1.78994 A24 1.93112 0.00000 0.00003 -0.00002 0.00001 1.93112 A25 1.95696 0.00001 -0.00003 0.00002 -0.00001 1.95695 A26 1.95526 0.00001 0.00006 0.00007 0.00013 1.95539 A27 1.78878 0.00000 -0.00004 0.00007 0.00003 1.78881 A28 1.91191 0.00000 0.00006 0.00000 0.00006 1.91197 A29 1.91299 0.00002 -0.00010 0.00011 0.00001 1.91300 A30 1.95754 -0.00001 0.00005 -0.00016 -0.00011 1.95743 A31 1.95511 -0.00001 0.00004 -0.00002 0.00002 1.95513 A32 1.93204 0.00000 -0.00001 0.00001 -0.00001 1.93203 D1 -0.00633 0.00001 -0.00023 0.00018 -0.00005 -0.00639 D2 -3.13335 0.00001 -0.00091 0.00002 -0.00089 -3.13425 D3 3.12575 0.00001 0.00028 0.00035 0.00063 3.12638 D4 -0.00127 0.00001 -0.00040 0.00018 -0.00021 -0.00148 D5 -3.13830 0.00000 -0.00043 -0.00016 -0.00059 -3.13890 D6 -0.00333 0.00002 -0.00031 0.00042 0.00010 -0.00323 D7 0.01239 -0.00001 -0.00092 -0.00032 -0.00124 0.01115 D8 -3.13582 0.00002 -0.00080 0.00026 -0.00054 -3.13636 D9 2.90473 0.00000 0.01622 -0.00194 0.01427 2.91901 D10 -0.24534 0.00001 0.01660 -0.00168 0.01492 -0.23043 D11 -0.22359 0.00000 0.01560 -0.00209 0.01351 -0.21008 D12 2.90952 0.00001 0.01598 -0.00183 0.01415 2.92367 D13 3.13242 0.00005 0.00022 0.00094 0.00116 3.13357 D14 -0.00234 0.00003 0.00010 0.00034 0.00043 -0.00190 D15 0.02558 0.00002 -0.00100 0.00093 -0.00007 0.02551 D16 -3.10918 0.00000 -0.00111 0.00032 -0.00079 -3.10997 D17 2.56390 0.00003 0.01331 0.00160 0.01491 2.57882 D18 -0.59771 0.00005 0.01337 0.00179 0.01516 -0.58255 D19 -0.54546 0.00000 0.01218 0.00159 0.01378 -0.53168 D20 2.57611 0.00003 0.01225 0.00178 0.01403 2.59014 D21 -3.12711 -0.00001 -0.00008 -0.00006 -0.00014 -3.12725 D22 -0.00415 0.00001 -0.00003 0.00012 0.00008 -0.00406 D23 -3.13590 -0.00001 0.00063 -0.00091 -0.00029 -3.13619 D24 -0.00217 -0.00001 0.00098 -0.00067 0.00031 -0.00187 D25 3.12195 -0.00001 0.00157 -0.00115 0.00042 3.12237 D26 -1.07999 -0.00001 0.00164 -0.00130 0.00034 -1.07966 D27 1.04302 -0.00001 0.00159 -0.00122 0.00037 1.04339 D28 -1.00262 -0.00002 0.00085 -0.00220 -0.00134 -1.00396 D29 1.11944 -0.00002 0.00084 -0.00223 -0.00139 1.11805 D30 -3.08599 -0.00001 0.00089 -0.00212 -0.00123 -3.08722 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.044218 0.001800 NO RMS Displacement 0.014175 0.001200 NO Predicted change in Energy=-1.028194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074876 1.027511 -0.452016 2 6 0 1.042349 1.585138 -0.967790 3 6 0 -2.553409 1.145285 0.109949 4 6 0 -1.411685 1.659280 -0.396201 5 1 0 1.063780 2.584518 -1.411443 6 1 0 -3.486396 1.721168 0.098600 7 6 0 -2.710783 -0.174565 0.757170 8 6 0 2.349592 0.901452 -1.004004 9 8 0 -3.470870 -0.470207 1.649110 10 8 0 3.336290 1.225430 -1.623485 11 8 0 -1.865291 -1.107346 0.190890 12 8 0 2.342331 -0.220346 -0.197331 13 6 0 3.579128 -0.980605 -0.141221 14 1 0 3.865064 -1.298736 -1.149073 15 1 0 4.364653 -0.363126 0.306021 16 1 0 3.309018 -1.827683 0.497424 17 6 0 -1.935740 -2.456472 0.727564 18 1 0 -1.204362 -2.993705 0.114607 19 1 0 -1.657752 -2.444492 1.786094 20 1 0 -2.948713 -2.850951 0.597986 21 1 0 -0.029675 0.004942 -0.030754 22 1 0 -1.447693 2.673767 -0.822111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350986 0.000000 3 C 2.544171 3.779480 0.000000 4 C 1.479630 2.520812 1.350524 0.000000 5 H 2.154370 1.093640 4.179723 2.831026 0.000000 6 H 3.524600 4.654591 1.096464 2.133796 4.871314 7 C 3.139287 4.489771 1.478400 2.526046 5.153906 8 C 2.489704 1.475677 5.033863 3.884705 2.156857 9 O 4.265052 5.607295 2.412585 3.599758 6.265891 10 O 3.612141 2.412776 6.140014 4.923181 2.656386 11 O 2.859463 4.128726 2.356779 2.864377 4.977630 12 O 2.732197 2.354428 5.091920 4.202996 3.313009 13 C 4.181013 3.701554 6.495423 5.651745 4.544287 14 H 4.628222 4.039469 6.982491 6.095962 4.795383 15 H 4.713587 4.056603 7.083314 6.160302 4.747005 16 H 4.528168 4.351090 6.584583 5.936540 5.305882 17 C 4.122179 5.298854 3.706160 4.298476 6.243722 18 H 4.215089 5.213933 4.353297 4.685528 6.212075 19 H 4.423736 5.577844 4.061794 4.654450 6.551483 20 H 4.940031 6.169207 4.045287 4.867550 7.048562 21 H 1.106865 2.127038 2.772979 2.186397 3.123485 22 H 2.175260 2.721515 2.104187 1.100854 2.581235 6 7 8 9 10 6 H 0.000000 7 C 2.151532 0.000000 8 C 5.995534 5.465066 0.000000 9 O 2.684482 1.208591 6.542037 0.000000 10 O 7.054103 6.647902 1.209252 7.740962 0.000000 11 O 3.261440 1.380439 4.819573 2.260583 5.982495 12 O 6.150699 5.142678 1.381740 6.104513 2.261004 13 C 7.568271 6.404670 2.407965 7.291658 2.668833 14 H 8.044903 6.938249 2.675542 7.895076 2.622228 15 H 8.125655 7.092312 2.715841 7.950521 2.702598 16 H 7.676656 6.248062 3.259288 7.009708 3.717593 17 C 4.500311 2.410118 5.712973 2.674158 6.846761 18 H 5.238125 3.260329 5.390189 3.722876 6.437358 19 H 4.852247 2.705574 5.919358 2.684020 7.073473 20 H 4.630632 2.691652 6.687222 2.654327 7.813646 21 H 3.861486 2.800248 2.722473 3.858696 3.918686 22 H 2.431350 3.493211 4.194468 4.481601 5.062249 11 12 13 14 15 11 O 0.000000 12 O 4.317588 0.000000 13 C 5.456012 1.452863 0.000000 14 H 5.888048 2.094625 1.094867 0.000000 15 H 6.275294 2.088908 1.094694 1.800626 0.000000 16 H 5.233194 2.000175 1.094699 1.816570 1.815468 17 C 1.453658 4.915037 5.774664 6.205760 6.652425 18 H 2.000249 4.513076 5.196134 5.492622 6.162022 19 H 2.091819 4.988133 5.769093 6.358417 6.541565 20 H 2.092770 5.962194 6.830617 7.203412 7.730449 21 H 2.157730 2.388497 3.742589 4.256667 4.422557 22 H 3.936671 4.809420 6.251958 6.641767 6.654229 16 17 18 19 20 16 H 0.000000 17 C 5.287328 0.000000 18 H 4.677260 1.095103 0.000000 19 H 5.168166 1.094489 1.816884 0.000000 20 H 6.341640 1.094768 1.815707 1.800942 0.000000 21 H 3.845044 3.204168 3.223803 3.457066 4.131854 22 H 6.680608 5.381360 5.749512 5.748342 5.898495 21 22 21 H 0.000000 22 H 3.124043 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236628 0.989908 0.019625 2 6 0 -1.524952 1.392823 0.074774 3 6 0 2.251230 1.520940 -0.017467 4 6 0 0.949081 1.874811 0.038203 5 1 0 -1.822269 2.442848 0.146195 6 1 0 3.043976 2.278290 -0.003084 7 6 0 2.783131 0.147095 -0.141148 8 6 0 -2.669143 0.461010 0.061610 9 8 0 3.794001 -0.202142 -0.704059 10 8 0 -3.825324 0.706488 0.317101 11 8 0 1.971758 -0.758387 0.512601 12 8 0 -2.267227 -0.808860 -0.305948 13 6 0 -3.307419 -1.821511 -0.363826 14 1 0 -3.803880 -1.899365 0.608902 15 1 0 -4.027721 -1.557585 -1.144762 16 1 0 -2.744650 -2.726779 -0.613123 17 6 0 2.395578 -2.148556 0.482116 18 1 0 1.618055 -2.646194 1.071238 19 1 0 2.418275 -2.501857 -0.553534 20 1 0 3.383569 -2.241628 0.944424 21 1 0 -0.005052 -0.090956 -0.037449 22 1 0 0.708774 2.947320 0.100312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6437736 0.4269199 0.3503727 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 402.2938363165 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000298 0.000092 Ang= -0.04 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) = -0.222777722870 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 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 0.000043462 0.000004146 -0.000000397 2 6 -0.018086223 -0.002245940 0.005444457 3 6 0.018114898 0.002236679 -0.005423164 4 6 -0.000139518 -0.000033838 0.000007536 5 1 0.000017908 0.000021177 -0.000005644 6 1 0.000023505 0.000016628 -0.000016759 7 6 0.000027601 0.000008238 -0.000032741 8 6 0.000037340 0.000003084 -0.000033635 9 8 -0.000017956 -0.000010977 0.000012634 10 8 -0.000005463 0.000008368 0.000009238 11 8 0.000018947 -0.000000922 0.000018326 12 8 -0.000022597 0.000003835 -0.000026380 13 6 0.000016214 -0.000018820 0.000016073 14 1 -0.000017593 0.000002693 0.000010529 15 1 0.000011454 0.000001170 -0.000009585 16 1 0.000002938 0.000006070 0.000004378 17 6 -0.000014793 -0.000006503 -0.000001429 18 1 -0.000001348 0.000000074 -0.000007425 19 1 0.000004497 0.000005749 -0.000002784 20 1 -0.000000665 -0.000001660 0.000006923 21 1 -0.000011999 0.000015956 0.000007473 22 1 -0.000000606 -0.000015206 0.000022378 ------------------------------------------------------------------- Cartesian Forces: Max 0.018114898 RMS 0.003312958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014607040 RMS 0.001817414 Search for a local minimum. Step number 46 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 DE= -9.97D-07 DEPred=-1.03D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 5.0454D+00 1.2237D-01 Trust test= 9.69D-01 RLast= 4.08D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 0 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00064 0.00250 0.00390 0.00729 0.00981 Eigenvalues --- 0.01829 0.01880 0.01967 0.02022 0.02265 Eigenvalues --- 0.02379 0.03200 0.03365 0.04487 0.05042 Eigenvalues --- 0.10243 0.10273 0.10797 0.10897 0.12386 Eigenvalues --- 0.13956 0.14644 0.15451 0.15963 0.15991 Eigenvalues --- 0.16013 0.16022 0.16080 0.16216 0.16843 Eigenvalues --- 0.19157 0.20247 0.22714 0.24188 0.24874 Eigenvalues --- 0.25233 0.25300 0.26898 0.30552 0.31483 Eigenvalues --- 0.32662 0.33961 0.34148 0.34192 0.34280 Eigenvalues --- 0.34335 0.34340 0.34483 0.35914 0.37679 Eigenvalues --- 0.38636 0.38992 0.43949 0.49183 0.50676 Eigenvalues --- 0.51129 0.70763 0.98823 1.026991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-8.83796801D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94679 0.06216 0.00365 -0.02380 0.01121 Iteration 1 RMS(Cart)= 0.00171520 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55299 -0.00412 -0.00004 0.00013 0.00009 2.55308 R2 2.79610 -0.00355 -0.00002 0.00010 0.00008 2.79618 R3 2.09167 -0.00001 0.00001 -0.00006 -0.00005 2.09162 R4 7.14218 -0.01461 0.00000 0.00000 0.00000 7.14218 R5 2.06668 0.00002 0.00005 -0.00005 -0.00001 2.06667 R6 2.78863 0.00002 0.00000 0.00004 0.00004 2.78867 R7 2.55212 -0.00429 -0.00004 -0.00012 -0.00016 2.55196 R8 2.07202 -0.00001 -0.00001 -0.00005 -0.00006 2.07196 R9 2.79377 0.00000 -0.00001 0.00007 0.00006 2.79383 R10 2.08031 -0.00002 0.00002 -0.00006 -0.00004 2.08027 R11 2.28391 0.00002 0.00001 0.00000 0.00001 2.28391 R12 2.60865 0.00000 -0.00001 0.00000 -0.00001 2.60865 R13 2.28515 -0.00001 0.00000 0.00002 0.00002 2.28517 R14 2.61111 0.00000 -0.00001 -0.00002 -0.00003 2.61108 R15 2.74702 0.00000 0.00001 -0.00003 -0.00002 2.74700 R16 2.74551 0.00002 0.00001 0.00004 0.00004 2.74556 R17 2.06900 -0.00002 -0.00001 -0.00005 -0.00006 2.06894 R18 2.06867 0.00000 0.00000 0.00001 0.00001 2.06868 R19 2.06868 0.00000 0.00000 -0.00002 -0.00002 2.06866 R20 2.06944 0.00000 0.00000 0.00002 0.00002 2.06946 R21 2.06829 0.00000 0.00000 0.00001 0.00001 2.06830 R22 2.06881 0.00000 0.00000 0.00001 0.00000 2.06882 A1 2.19606 -0.00244 0.00005 -0.00007 -0.00002 2.19604 A2 2.08616 0.00123 -0.00001 0.00008 0.00007 2.08623 A3 2.00094 0.00120 -0.00004 -0.00002 -0.00005 2.00088 A4 2.15108 0.00001 -0.00003 0.00017 0.00015 2.15123 A5 2.15402 0.00002 0.00007 -0.00017 -0.00011 2.15391 A6 1.97801 -0.00003 -0.00004 -0.00001 -0.00004 1.97797 A7 2.11248 -0.00003 -0.00007 -0.00012 -0.00019 2.11229 A8 2.20662 0.00000 0.00004 0.00004 0.00008 2.20669 A9 1.96367 0.00003 0.00002 0.00009 0.00012 1.96379 A10 2.23372 -0.00219 0.00008 -0.00006 0.00002 2.23375 A11 1.99154 0.00110 -0.00005 0.00002 -0.00003 1.99151 A12 2.05791 0.00109 -0.00003 0.00004 0.00001 2.05792 A13 2.22486 0.00000 -0.00003 -0.00004 -0.00007 2.22479 A14 1.93742 0.00002 0.00006 0.00005 0.00011 1.93753 A15 2.12074 -0.00001 -0.00003 -0.00002 -0.00004 2.12070 A16 2.22846 0.00001 0.00000 0.00004 0.00003 2.22849 A17 1.93602 -0.00003 -0.00002 -0.00008 -0.00010 1.93592 A18 2.11868 0.00002 0.00002 0.00005 0.00006 2.11874 A19 2.03308 -0.00001 -0.00001 0.00002 0.00001 2.03309 A20 2.02964 0.00003 0.00002 0.00003 0.00005 2.02969 A21 1.91646 -0.00002 0.00000 -0.00022 -0.00022 1.91624 A22 1.90866 0.00002 0.00000 0.00013 0.00013 1.90879 A23 1.78994 0.00000 0.00001 -0.00002 -0.00001 1.78993 A24 1.93112 0.00000 0.00000 0.00000 0.00000 1.93113 A25 1.95695 0.00000 -0.00001 0.00004 0.00003 1.95699 A26 1.95539 0.00000 0.00000 0.00006 0.00006 1.95545 A27 1.78881 0.00000 -0.00001 0.00000 -0.00001 1.78880 A28 1.91197 -0.00001 0.00000 -0.00007 -0.00007 1.91190 A29 1.91300 0.00001 -0.00001 0.00012 0.00010 1.91310 A30 1.95743 0.00000 0.00001 -0.00005 -0.00003 1.95740 A31 1.95513 0.00000 0.00001 0.00000 0.00001 1.95514 A32 1.93203 0.00000 0.00000 0.00000 0.00001 1.93204 D1 -0.00639 0.00001 0.00023 0.00021 0.00044 -0.00594 D2 -3.13425 0.00002 0.00017 0.00045 0.00063 -3.13362 D3 3.12638 0.00000 0.00006 0.00032 0.00038 3.12676 D4 -0.00148 0.00001 0.00000 0.00056 0.00057 -0.00092 D5 -3.13890 0.00000 0.00017 -0.00035 -0.00018 -3.13907 D6 -0.00323 -0.00001 -0.00009 -0.00048 -0.00057 -0.00379 D7 0.01115 0.00000 0.00033 -0.00045 -0.00012 0.01103 D8 -3.13636 -0.00001 0.00007 -0.00058 -0.00051 -3.13688 D9 2.91901 0.00000 0.00108 -0.00241 -0.00133 2.91768 D10 -0.23043 -0.00001 0.00107 -0.00275 -0.00168 -0.23211 D11 -0.21008 0.00001 0.00103 -0.00219 -0.00116 -0.21124 D12 2.92367 -0.00001 0.00101 -0.00253 -0.00151 2.92216 D13 3.13357 0.00000 -0.00028 0.00030 0.00002 3.13360 D14 -0.00190 0.00001 -0.00002 0.00044 0.00043 -0.00148 D15 0.02551 -0.00001 -0.00018 -0.00002 -0.00020 0.02531 D16 -3.10997 0.00000 0.00008 0.00012 0.00020 -3.10977 D17 2.57882 0.00001 0.00045 0.00039 0.00085 2.57967 D18 -0.58255 0.00000 0.00046 0.00010 0.00056 -0.58198 D19 -0.53168 0.00000 0.00055 0.00010 0.00064 -0.53104 D20 2.59014 0.00000 0.00056 -0.00019 0.00036 2.59050 D21 -3.12725 0.00000 0.00000 0.00011 0.00011 -3.12714 D22 -0.00406 0.00000 0.00001 -0.00016 -0.00015 -0.00421 D23 -3.13619 0.00000 -0.00010 -0.00045 -0.00055 -3.13674 D24 -0.00187 -0.00001 -0.00012 -0.00076 -0.00088 -0.00275 D25 3.12237 -0.00001 0.00008 -0.00149 -0.00142 3.12095 D26 -1.07966 -0.00001 0.00008 -0.00158 -0.00149 -1.08115 D27 1.04339 -0.00001 0.00008 -0.00154 -0.00147 1.04193 D28 -1.00396 -0.00002 0.00007 -0.00258 -0.00251 -1.00647 D29 1.11805 -0.00002 0.00007 -0.00263 -0.00256 1.11549 D30 -3.08722 -0.00001 0.00008 -0.00252 -0.00244 -3.08966 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007230 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-1.876339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074749 1.027678 -0.451635 2 6 0 1.042492 1.585434 -0.967362 3 6 0 -2.553356 1.145247 0.109943 4 6 0 -1.411656 1.659348 -0.395926 5 1 0 1.064093 2.584949 -1.410696 6 1 0 -3.486255 1.721209 0.098415 7 6 0 -2.710916 -0.174808 0.756775 8 6 0 2.349590 0.901453 -1.004105 9 8 0 -3.471724 -0.470769 1.647999 10 8 0 3.335904 1.224773 -1.624558 11 8 0 -1.864978 -1.107425 0.190895 12 8 0 2.342737 -0.219492 -0.196270 13 6 0 3.579146 -0.980484 -0.140963 14 1 0 3.862017 -1.301916 -1.148601 15 1 0 4.366390 -0.362242 0.302195 16 1 0 3.310062 -1.825350 0.501017 17 6 0 -1.935744 -2.456667 0.727205 18 1 0 -1.204979 -2.994058 0.113636 19 1 0 -1.657026 -2.445071 1.785555 20 1 0 -2.948964 -2.850706 0.598211 21 1 0 -0.029560 0.005128 -0.030401 22 1 0 -1.447564 2.674022 -0.821343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351033 0.000000 3 C 2.544147 3.779480 0.000000 4 C 1.479672 2.520881 1.350438 0.000000 5 H 2.154495 1.093637 4.179834 2.831223 0.000000 6 H 3.524474 4.654446 1.096434 2.133580 4.871255 7 C 3.139364 4.489896 1.478432 2.526049 5.154113 8 C 2.489694 1.475699 5.033827 3.884747 2.156845 9 O 4.265354 5.607693 2.412577 3.599849 6.266311 10 O 3.612083 2.412824 6.139885 4.923181 2.656490 11 O 2.859446 4.128732 2.356893 2.864418 4.977768 12 O 2.732193 2.354352 5.091954 4.203018 3.312801 13 C 4.180931 3.701552 6.495327 5.651710 4.544231 14 H 4.627191 4.039723 6.980655 6.094853 4.796331 15 H 4.714218 4.056294 7.084657 6.161170 4.746062 16 H 4.528164 4.351030 6.584608 5.936518 5.305635 17 C 4.122333 5.299059 3.706244 4.298567 6.244000 18 H 4.215604 5.214540 4.353387 4.685783 6.212696 19 H 4.423642 5.577716 4.062199 4.654602 6.551458 20 H 4.940157 6.169447 4.045066 4.867465 7.048878 21 H 1.106837 2.127100 2.772925 2.186376 3.123582 22 H 2.175260 2.721530 2.104096 1.100832 2.581413 6 7 8 9 10 6 H 0.000000 7 C 2.151620 0.000000 8 C 5.995385 5.465140 0.000000 9 O 2.684435 1.208595 6.542503 0.000000 10 O 7.053860 6.647827 1.209261 7.741336 0.000000 11 O 3.261635 1.380436 4.819357 2.260556 5.981989 12 O 6.150635 5.142927 1.381724 6.105114 2.261037 13 C 7.568114 6.404681 2.408010 7.292117 2.668967 14 H 8.043099 6.935725 2.676406 7.892752 2.624402 15 H 8.126890 7.094367 2.714927 7.953552 2.700537 16 H 7.676595 6.248350 3.259349 7.010213 3.717794 17 C 4.500457 2.410114 5.713011 2.674115 6.846464 18 H 5.238148 3.260314 5.390669 3.722820 6.437350 19 H 4.852876 2.706135 5.918986 2.685129 7.072904 20 H 4.630431 2.691141 6.687361 2.653193 7.813437 21 H 3.861382 2.800302 2.722472 3.859015 3.918573 22 H 2.431063 3.493186 4.194495 4.481583 5.062316 11 12 13 14 15 11 O 0.000000 12 O 4.317776 0.000000 13 C 5.455707 1.452886 0.000000 14 H 5.884773 2.094466 1.094837 0.000000 15 H 6.276754 2.089023 1.094699 1.800607 0.000000 16 H 5.233798 2.000177 1.094688 1.816556 1.815501 17 C 1.453648 4.915603 5.774673 6.202107 6.654633 18 H 2.000239 4.514482 5.196841 5.489175 6.164590 19 H 2.091765 4.987879 5.768361 6.354204 6.543705 20 H 2.092836 5.962934 6.830837 7.199970 7.732689 21 H 2.157662 2.388673 3.742515 4.254775 4.423795 22 H 3.936775 4.809316 6.251892 6.641298 6.654570 16 17 18 19 20 16 H 0.000000 17 C 5.288497 0.000000 18 H 4.679908 1.095113 0.000000 19 H 5.167791 1.094496 1.816878 0.000000 20 H 6.343202 1.094770 1.815722 1.800952 0.000000 21 H 3.845274 3.204363 3.224512 3.456850 4.132053 22 H 6.680419 5.381477 5.749797 5.748469 5.898471 21 22 21 H 0.000000 22 H 3.123991 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236700 0.989921 0.019181 2 6 0 -1.525048 1.392915 0.074364 3 6 0 2.251142 1.520932 -0.017657 4 6 0 0.949076 1.874804 0.037846 5 1 0 -1.822472 2.442926 0.145478 6 1 0 3.043734 2.278399 -0.003192 7 6 0 2.783160 0.147064 -0.140971 8 6 0 -2.669185 0.460991 0.061874 9 8 0 3.794527 -0.202060 -0.703065 10 8 0 -3.825147 0.706194 0.318664 11 8 0 1.971517 -0.758522 0.512293 12 8 0 -2.267482 -0.808488 -0.307205 13 6 0 -3.307398 -1.821518 -0.363971 14 1 0 -3.800293 -1.901832 0.610335 15 1 0 -4.030634 -1.556112 -1.141695 16 1 0 -2.745045 -2.725893 -0.617368 17 6 0 2.395577 -2.148614 0.482158 18 1 0 1.618552 -2.646119 1.072069 19 1 0 2.417511 -2.502350 -0.553367 20 1 0 3.383934 -2.241386 0.943748 21 1 0 -0.005109 -0.090909 -0.037932 22 1 0 0.708766 2.947318 0.099481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6437994 0.4269031 0.3503632 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 402.2915913900 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000006 -0.000002 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) = -0.222778012861 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 0.9943 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 0.000066426 0.000053236 -0.000041289 2 6 -0.018122039 -0.002286860 0.005456469 3 6 0.018051902 0.002172812 -0.005393572 4 6 -0.000009770 0.000000500 0.000013803 5 1 0.000004517 0.000014226 -0.000006696 6 1 -0.000004164 0.000011797 -0.000001789 7 6 -0.000002712 0.000020556 -0.000050585 8 6 0.000054385 0.000035091 -0.000007092 9 8 -0.000010605 -0.000006145 0.000019391 10 8 -0.000028248 -0.000009178 0.000011379 11 8 0.000026686 0.000015108 0.000013430 12 8 -0.000017873 -0.000017440 -0.000033944 13 6 0.000003632 0.000004759 0.000013904 14 1 -0.000011240 -0.000003631 0.000003616 15 1 0.000013313 -0.000001056 -0.000006882 16 1 0.000003232 0.000004206 0.000008287 17 6 -0.000006705 -0.000013718 0.000004101 18 1 -0.000005061 0.000001676 -0.000005744 19 1 0.000001919 0.000007173 -0.000007065 20 1 -0.000001708 -0.000001043 0.000006796 21 1 -0.000005536 0.000005520 0.000001517 22 1 -0.000000352 -0.000007589 0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.018122039 RMS 0.003310032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014602041 RMS 0.001816747 Search for a local minimum. Step number 47 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 DE= -2.90D-07 DEPred=-1.88D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.19D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 1 ITU= 0 0 1 1 0 1 0 Eigenvalues --- 0.00059 0.00112 0.00305 0.00429 0.00981 Eigenvalues --- 0.01843 0.01909 0.01984 0.02063 0.02274 Eigenvalues --- 0.02787 0.03340 0.03384 0.04506 0.05307 Eigenvalues --- 0.10249 0.10297 0.10806 0.10875 0.12456 Eigenvalues --- 0.13444 0.14599 0.15572 0.15911 0.15985 Eigenvalues --- 0.16015 0.16034 0.16092 0.16251 0.16871 Eigenvalues --- 0.19860 0.20280 0.22907 0.24234 0.24801 Eigenvalues --- 0.25243 0.25320 0.26909 0.30698 0.31580 Eigenvalues --- 0.32786 0.34144 0.34192 0.34239 0.34301 Eigenvalues --- 0.34339 0.34396 0.34837 0.35826 0.37685 Eigenvalues --- 0.38640 0.38959 0.46630 0.49157 0.50788 Eigenvalues --- 0.54924 0.79367 0.98775 1.045361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-8.83019163D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.11385 -1.72765 -0.24140 -0.13477 -0.01002 Iteration 1 RMS(Cart)= 0.01003791 RMS(Int)= 0.00010754 Iteration 2 RMS(Cart)= 0.00011147 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55308 -0.00420 0.00024 -0.00017 0.00008 2.55316 R2 2.79618 -0.00358 0.00006 -0.00017 -0.00010 2.79607 R3 2.09162 0.00000 -0.00011 0.00007 -0.00004 2.09158 R4 7.14218 -0.01460 0.00000 0.00000 0.00000 7.14218 R5 2.06667 0.00002 -0.00010 -0.00001 -0.00010 2.06657 R6 2.78867 0.00001 0.00011 0.00024 0.00034 2.78901 R7 2.55196 -0.00418 -0.00025 0.00008 -0.00017 2.55179 R8 2.07196 0.00001 -0.00018 0.00000 -0.00018 2.07178 R9 2.79383 -0.00003 0.00016 -0.00018 -0.00003 2.79380 R10 2.08027 -0.00001 -0.00003 0.00007 0.00004 2.08031 R11 2.28391 0.00002 0.00000 0.00004 0.00004 2.28395 R12 2.60865 0.00000 -0.00004 -0.00003 -0.00007 2.60858 R13 2.28517 -0.00003 0.00006 -0.00003 0.00003 2.28521 R14 2.61108 0.00000 -0.00009 -0.00008 -0.00017 2.61091 R15 2.74700 0.00001 -0.00009 -0.00005 -0.00013 2.74686 R16 2.74556 0.00001 0.00014 0.00010 0.00024 2.74580 R17 2.06894 -0.00001 -0.00013 -0.00008 -0.00020 2.06874 R18 2.06868 0.00001 0.00002 0.00005 0.00007 2.06875 R19 2.06866 0.00000 -0.00005 -0.00001 -0.00007 2.06860 R20 2.06946 0.00000 0.00005 0.00002 0.00008 2.06954 R21 2.06830 -0.00001 0.00005 -0.00001 0.00004 2.06833 R22 2.06882 0.00000 0.00001 0.00001 0.00002 2.06884 A1 2.19604 -0.00244 -0.00017 0.00016 0.00000 2.19604 A2 2.08623 0.00123 0.00015 -0.00004 0.00010 2.08633 A3 2.00088 0.00121 0.00002 -0.00012 -0.00010 2.00078 A4 2.15123 -0.00001 0.00039 0.00020 0.00060 2.15182 A5 2.15391 0.00003 -0.00041 -0.00023 -0.00064 2.15327 A6 1.97797 -0.00002 0.00001 0.00003 0.00004 1.97801 A7 2.11229 -0.00001 -0.00042 -0.00011 -0.00053 2.11176 A8 2.20669 0.00000 0.00031 0.00008 0.00039 2.20708 A9 1.96379 0.00001 0.00013 0.00003 0.00015 1.96394 A10 2.23375 -0.00219 0.00014 0.00009 0.00023 2.23398 A11 1.99151 0.00110 -0.00010 0.00001 -0.00010 1.99141 A12 2.05792 0.00109 -0.00004 -0.00009 -0.00014 2.05778 A13 2.22479 0.00000 -0.00027 -0.00012 -0.00039 2.22440 A14 1.93753 0.00000 0.00039 0.00014 0.00053 1.93805 A15 2.12070 0.00000 -0.00013 -0.00001 -0.00014 2.12055 A16 2.22849 0.00000 0.00002 0.00015 0.00016 2.22866 A17 1.93592 -0.00001 -0.00014 -0.00025 -0.00039 1.93554 A18 2.11874 0.00001 0.00012 0.00010 0.00022 2.11896 A19 2.03309 -0.00001 0.00007 -0.00007 0.00000 2.03309 A20 2.02969 0.00002 0.00005 0.00006 0.00011 2.02980 A21 1.91624 -0.00001 -0.00053 -0.00048 -0.00101 1.91523 A22 1.90879 0.00002 0.00032 0.00049 0.00081 1.90959 A23 1.78993 0.00000 -0.00005 -0.00007 -0.00012 1.78981 A24 1.93113 0.00000 0.00000 -0.00002 -0.00002 1.93110 A25 1.95699 0.00000 0.00009 0.00005 0.00014 1.95713 A26 1.95545 0.00000 0.00016 0.00003 0.00019 1.95564 A27 1.78880 0.00000 0.00001 0.00001 0.00002 1.78881 A28 1.91190 -0.00001 -0.00015 -0.00029 -0.00044 1.91146 A29 1.91310 0.00001 0.00026 0.00029 0.00055 1.91366 A30 1.95740 0.00001 -0.00015 -0.00004 -0.00019 1.95721 A31 1.95514 0.00000 0.00001 0.00002 0.00003 1.95517 A32 1.93204 0.00000 0.00002 0.00001 0.00003 1.93206 D1 -0.00594 0.00000 0.00095 0.00016 0.00111 -0.00484 D2 -3.13362 0.00000 0.00135 0.00036 0.00171 -3.13191 D3 3.12676 0.00000 0.00099 0.00005 0.00104 3.12780 D4 -0.00092 0.00000 0.00139 0.00026 0.00165 0.00073 D5 -3.13907 -0.00001 0.00037 -0.00194 -0.00157 -3.14064 D6 -0.00379 -0.00001 -0.00016 -0.00214 -0.00230 -0.00609 D7 0.01103 0.00000 0.00033 -0.00184 -0.00151 0.00952 D8 -3.13688 0.00000 -0.00020 -0.00204 -0.00224 -3.13911 D9 2.91768 -0.00001 -0.00398 -0.00529 -0.00928 2.90840 D10 -0.23211 0.00000 -0.00457 -0.00539 -0.00995 -0.24206 D11 -0.21124 0.00000 -0.00362 -0.00511 -0.00873 -0.21997 D12 2.92216 0.00000 -0.00421 -0.00520 -0.00941 2.91275 D13 3.13360 0.00000 0.00050 -0.00012 0.00038 3.13398 D14 -0.00148 0.00000 0.00105 0.00008 0.00113 -0.00035 D15 0.02531 0.00000 0.00001 -0.00007 -0.00005 0.02525 D16 -3.10977 0.00000 0.00056 0.00014 0.00070 -3.10907 D17 2.57967 0.00000 0.00274 0.00165 0.00438 2.58405 D18 -0.58198 0.00001 0.00214 0.00211 0.00425 -0.57774 D19 -0.53104 0.00000 0.00229 0.00170 0.00399 -0.52704 D20 2.59050 0.00001 0.00169 0.00216 0.00386 2.59436 D21 -3.12714 -0.00001 0.00027 -0.00053 -0.00027 -3.12740 D22 -0.00421 0.00000 -0.00029 -0.00010 -0.00040 -0.00461 D23 -3.13674 0.00000 -0.00150 -0.00086 -0.00236 -3.13911 D24 -0.00275 0.00000 -0.00204 -0.00094 -0.00299 -0.00573 D25 3.12095 -0.00001 -0.00343 -0.00462 -0.00804 3.11291 D26 -1.08115 -0.00001 -0.00366 -0.00479 -0.00845 -1.08960 D27 1.04193 -0.00001 -0.00356 -0.00478 -0.00834 1.03358 D28 -1.00647 -0.00002 -0.00614 -0.00840 -0.01454 -1.02101 D29 1.11549 -0.00002 -0.00627 -0.00843 -0.01470 1.10080 D30 -3.08966 -0.00002 -0.00597 -0.00821 -0.01418 -3.10384 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.041210 0.001800 NO RMS Displacement 0.010042 0.001200 NO Predicted change in Energy=-6.509116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074396 1.028283 -0.450230 2 6 0 1.042819 1.586422 -0.965705 3 6 0 -2.553178 1.145351 0.110741 4 6 0 -1.411097 1.660153 -0.393317 5 1 0 1.065336 2.586728 -1.407069 6 1 0 -3.485518 1.722049 0.099717 7 6 0 -2.712212 -0.176174 0.754168 8 6 0 2.349058 0.900562 -1.005187 9 8 0 -3.476851 -0.474328 1.641402 10 8 0 3.332677 1.218944 -1.632469 11 8 0 -1.863160 -1.107261 0.190528 12 8 0 2.344773 -0.215037 -0.190121 13 6 0 3.579413 -0.979404 -0.138571 14 1 0 3.845404 -1.320269 -1.144299 15 1 0 4.375801 -0.356381 0.281012 16 1 0 3.316754 -1.811169 0.522824 17 6 0 -1.935187 -2.457303 0.724462 18 1 0 -1.207535 -2.995157 0.107537 19 1 0 -1.652612 -2.447931 1.781829 20 1 0 -2.949596 -2.849280 0.598474 21 1 0 -0.029406 0.005229 -0.030250 22 1 0 -1.446326 2.676230 -0.815488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351074 0.000000 3 C 2.544160 3.779480 0.000000 4 C 1.479617 2.520866 1.350349 0.000000 5 H 2.154827 1.093582 4.180305 2.831776 0.000000 6 H 3.524132 4.653961 1.096340 2.133105 4.871175 7 C 3.139962 4.490541 1.478418 2.526206 5.155040 8 C 2.489462 1.475880 5.033600 3.884601 2.156991 9 O 4.267255 5.609912 2.412355 3.600477 6.268549 10 O 3.611397 2.413103 6.139013 4.922759 2.657532 11 O 2.858460 4.127652 2.357276 2.864230 4.977344 12 O 2.732377 2.354118 5.092258 4.202878 3.311769 13 C 4.180701 3.701611 6.495029 5.651313 4.543894 14 H 4.621934 4.041687 6.971102 6.089146 4.802339 15 H 4.717654 4.054325 7.091892 6.165169 4.740326 16 H 4.528711 4.350876 6.585356 5.936494 5.304232 17 C 4.122105 5.298763 3.706438 4.298551 6.244101 18 H 4.217011 5.216014 4.353685 4.686599 6.214291 19 H 4.422321 5.575867 4.063893 4.654669 6.550123 20 H 4.939843 6.169399 4.043774 4.866787 7.049260 21 H 1.106819 2.127184 2.772937 2.186244 3.123816 22 H 2.175163 2.721413 2.103951 1.100855 2.581942 6 7 8 9 10 6 H 0.000000 7 C 2.151641 0.000000 8 C 5.994825 5.465449 0.000000 9 O 2.683457 1.208617 6.544920 0.000000 10 O 7.052756 6.647034 1.209279 7.743066 0.000000 11 O 3.262712 1.380399 4.817038 2.260452 5.977563 12 O 6.150496 5.144539 1.381634 6.108439 2.261111 13 C 7.567554 6.405209 2.408126 7.294811 2.669334 14 H 8.034034 6.922099 2.681510 7.879796 2.636058 15 H 8.133453 7.106073 2.709594 7.970490 2.689083 16 H 7.676819 6.251012 3.259561 7.013660 3.718485 17 C 4.501201 2.410020 5.711540 2.673892 6.842536 18 H 5.238445 3.260191 5.391116 3.722515 6.434267 19 H 4.855695 2.709191 5.915507 2.691222 7.067992 20 H 4.629581 2.688138 6.686462 2.646903 7.809898 21 H 3.861227 2.801012 2.721986 3.861253 3.917117 22 H 2.430302 3.493207 4.194511 4.481669 5.062609 11 12 13 14 15 11 O 0.000000 12 O 4.318293 0.000000 13 C 5.454012 1.453014 0.000000 14 H 5.866416 2.093774 1.094728 0.000000 15 H 6.284635 2.089741 1.094734 1.800532 0.000000 16 H 5.238073 2.000169 1.094654 1.816523 1.815617 17 C 1.453577 4.917547 5.774064 6.180643 6.666264 18 H 2.000221 4.520681 5.199875 5.468504 6.177934 19 H 2.091403 4.985328 5.763557 6.329458 6.555059 20 H 2.093178 5.965858 6.831371 7.179636 7.744467 21 H 2.156161 2.389728 3.742300 4.244079 4.430969 22 H 3.937083 4.808632 6.251394 6.639468 6.655539 16 17 18 19 20 16 H 0.000000 17 C 5.295377 0.000000 18 H 4.695048 1.095153 0.000000 19 H 5.165768 1.094515 1.816812 0.000000 20 H 6.352207 1.094781 1.815785 1.800994 0.000000 21 H 3.847334 3.204006 3.226343 3.454913 4.131710 22 H 6.679428 5.381783 5.750968 5.748534 5.898337 21 22 21 H 0.000000 22 H 3.123861 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236821 0.990113 0.017154 2 6 0 -1.525063 1.393563 0.072492 3 6 0 2.251157 1.520540 -0.019725 4 6 0 0.949181 1.874631 0.034305 5 1 0 -1.822778 2.443570 0.141587 6 1 0 3.043347 2.278309 -0.006261 7 6 0 2.783649 0.146557 -0.139486 8 6 0 -2.668965 0.461023 0.063600 9 8 0 3.797667 -0.202642 -0.696785 10 8 0 -3.823332 0.704312 0.329313 11 8 0 1.969527 -0.758947 0.510721 12 8 0 -2.268870 -0.806132 -0.314758 13 6 0 -3.307756 -1.820678 -0.366351 14 1 0 -3.780737 -1.915726 0.616342 15 1 0 -4.047074 -1.546096 -1.125598 16 1 0 -2.748478 -2.719898 -0.643620 17 6 0 2.394066 -2.148869 0.482961 18 1 0 1.619297 -2.645104 1.076967 19 1 0 2.412007 -2.505161 -0.551784 20 1 0 3.384198 -2.240491 0.940990 21 1 0 -0.005471 -0.090808 -0.038826 22 1 0 0.709055 2.947397 0.092578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6441578 0.4268580 0.3503712 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 402.2921123877 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 -0.000024 0.000076 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222778959548 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9943 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 0.000117397 0.000100572 -0.000099297 2 6 -0.018058132 -0.002394519 0.005494209 3 6 0.018015526 0.002099067 -0.005387781 4 6 0.000104104 0.000097767 0.000038761 5 1 -0.000026819 0.000002251 -0.000019941 6 1 -0.000077951 0.000018592 0.000031583 7 6 -0.000051472 0.000055245 -0.000036818 8 6 0.000046211 0.000139804 -0.000007622 9 8 -0.000014523 -0.000013065 0.000033219 10 8 -0.000088453 -0.000039577 0.000035975 11 8 0.000046202 0.000048448 -0.000028428 12 8 0.000024370 -0.000100158 -0.000037230 13 6 -0.000052957 0.000088056 0.000009231 14 1 -0.000000909 -0.000018135 -0.000013394 15 1 0.000015326 -0.000007430 0.000001514 16 1 0.000005546 -0.000002892 0.000020563 17 6 0.000029124 -0.000065456 0.000027642 18 1 -0.000020454 0.000008622 -0.000001854 19 1 -0.000009827 0.000013244 -0.000019966 20 1 -0.000006968 -0.000001606 0.000006663 21 1 0.000008941 -0.000012426 -0.000013936 22 1 -0.000004282 -0.000016403 -0.000033092 ------------------------------------------------------------------- Cartesian Forces: Max 0.018058132 RMS 0.003303242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014577833 RMS 0.001814046 Search for a local minimum. Step number 48 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 DE= -9.47D-07 DEPred=-6.51D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 3.60D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 0 ITU= 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00033 0.00084 0.00286 0.00417 0.00981 Eigenvalues --- 0.01855 0.01930 0.01991 0.02069 0.02298 Eigenvalues --- 0.02968 0.03364 0.03519 0.04527 0.05257 Eigenvalues --- 0.10257 0.10323 0.10851 0.10882 0.12495 Eigenvalues --- 0.13631 0.14592 0.15618 0.15961 0.15996 Eigenvalues --- 0.16022 0.16058 0.16123 0.16281 0.17458 Eigenvalues --- 0.20262 0.20673 0.23321 0.24261 0.24945 Eigenvalues --- 0.25321 0.25672 0.27298 0.30877 0.31812 Eigenvalues --- 0.32842 0.34136 0.34196 0.34254 0.34315 Eigenvalues --- 0.34340 0.34457 0.34676 0.36590 0.37953 Eigenvalues --- 0.38663 0.39639 0.47484 0.49578 0.51327 Eigenvalues --- 0.54167 0.83579 0.98889 1.087541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-8.89797556D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20613 -2.30656 1.01985 0.09381 -0.01323 Iteration 1 RMS(Cart)= 0.01890395 RMS(Int)= 0.00035117 Iteration 2 RMS(Cart)= 0.00036871 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55316 -0.00430 -0.00002 0.00001 -0.00001 2.55315 R2 2.79607 -0.00355 -0.00022 0.00022 0.00001 2.79608 R3 2.09158 0.00001 0.00002 -0.00015 -0.00013 2.09146 R4 7.14218 -0.01458 0.00000 0.00000 0.00000 7.14218 R5 2.06657 0.00001 -0.00011 -0.00017 -0.00027 2.06630 R6 2.78901 -0.00007 0.00037 -0.00020 0.00017 2.78918 R7 2.55179 -0.00405 -0.00001 -0.00001 -0.00001 2.55178 R8 2.07178 0.00008 -0.00017 0.00014 -0.00003 2.07175 R9 2.79380 -0.00005 -0.00011 0.00013 0.00002 2.79382 R10 2.08031 0.00000 0.00010 -0.00016 -0.00006 2.08025 R11 2.28395 0.00004 0.00003 0.00004 0.00007 2.28402 R12 2.60858 0.00003 -0.00007 0.00004 -0.00003 2.60855 R13 2.28521 -0.00010 0.00002 -0.00006 -0.00005 2.28516 R14 2.61091 0.00002 -0.00017 0.00000 -0.00017 2.61074 R15 2.74686 0.00005 -0.00014 0.00007 -0.00007 2.74679 R16 2.74580 -0.00006 0.00024 -0.00007 0.00017 2.74597 R17 2.06874 0.00002 -0.00018 -0.00005 -0.00024 2.06850 R18 2.06875 0.00001 0.00007 0.00005 0.00012 2.06887 R19 2.06860 0.00001 -0.00005 0.00002 -0.00003 2.06857 R20 2.06954 -0.00002 0.00007 -0.00001 0.00006 2.06960 R21 2.06833 -0.00002 0.00003 -0.00004 -0.00002 2.06831 R22 2.06884 0.00001 0.00002 0.00004 0.00007 2.06890 A1 2.19604 -0.00245 0.00006 -0.00010 -0.00004 2.19600 A2 2.08633 0.00121 0.00004 0.00006 0.00010 2.08643 A3 2.00078 0.00124 -0.00010 0.00005 -0.00005 2.00073 A4 2.15182 -0.00006 0.00054 0.00014 0.00067 2.15250 A5 2.15327 0.00008 -0.00063 -0.00022 -0.00086 2.15241 A6 1.97801 -0.00002 0.00009 0.00008 0.00017 1.97818 A7 2.11176 0.00005 -0.00038 0.00004 -0.00034 2.11142 A8 2.20708 -0.00002 0.00026 0.00007 0.00032 2.20741 A9 1.96394 -0.00003 0.00012 -0.00010 0.00003 1.96397 A10 2.23398 -0.00221 0.00021 -0.00015 0.00007 2.23404 A11 1.99141 0.00110 -0.00007 0.00005 -0.00002 1.99139 A12 2.05778 0.00111 -0.00015 0.00010 -0.00005 2.05773 A13 2.22440 0.00003 -0.00032 -0.00001 -0.00032 2.22408 A14 1.93805 -0.00004 0.00041 0.00004 0.00045 1.93851 A15 2.12055 0.00001 -0.00009 -0.00004 -0.00013 2.12042 A16 2.22866 -0.00001 0.00017 0.00006 0.00023 2.22889 A17 1.93554 0.00002 -0.00037 -0.00017 -0.00054 1.93500 A18 2.11896 -0.00001 0.00019 0.00011 0.00030 2.11926 A19 2.03309 -0.00001 -0.00002 0.00006 0.00004 2.03313 A20 2.02980 -0.00002 0.00009 -0.00005 0.00004 2.02984 A21 1.91523 0.00000 -0.00096 -0.00058 -0.00154 1.91368 A22 1.90959 0.00002 0.00083 0.00064 0.00147 1.91106 A23 1.78981 0.00000 -0.00013 -0.00007 -0.00020 1.78962 A24 1.93110 0.00000 -0.00003 0.00001 -0.00003 1.93108 A25 1.95713 0.00000 0.00013 0.00005 0.00018 1.95731 A26 1.95564 -0.00002 0.00015 -0.00005 0.00010 1.95574 A27 1.78881 0.00000 0.00003 0.00007 0.00010 1.78892 A28 1.91146 -0.00002 -0.00046 -0.00037 -0.00082 1.91064 A29 1.91366 0.00000 0.00056 0.00037 0.00093 1.91458 A30 1.95721 0.00002 -0.00019 0.00000 -0.00019 1.95703 A31 1.95517 0.00000 0.00003 -0.00003 0.00000 1.95517 A32 1.93206 0.00000 0.00003 -0.00003 0.00000 1.93206 D1 -0.00484 -0.00002 0.00085 -0.00064 0.00021 -0.00463 D2 -3.13191 -0.00002 0.00147 0.00022 0.00169 -3.13022 D3 3.12780 -0.00002 0.00078 -0.00011 0.00067 3.12847 D4 0.00073 -0.00002 0.00140 0.00075 0.00215 0.00288 D5 -3.14064 -0.00001 -0.00157 -0.00127 -0.00283 3.13971 D6 -0.00609 0.00001 -0.00206 -0.00081 -0.00286 -0.00895 D7 0.00952 -0.00001 -0.00150 -0.00177 -0.00327 0.00625 D8 -3.13911 0.00001 -0.00199 -0.00131 -0.00330 3.14077 D9 2.90840 -0.00001 -0.01155 -0.00679 -0.01835 2.89005 D10 -0.24206 0.00000 -0.01204 -0.00720 -0.01924 -0.26130 D11 -0.21997 -0.00001 -0.01099 -0.00601 -0.01700 -0.23698 D12 2.91275 0.00000 -0.01147 -0.00642 -0.01790 2.89485 D13 3.13398 -0.00001 0.00035 0.00034 0.00068 3.13466 D14 -0.00035 -0.00003 0.00086 -0.00014 0.00072 0.00037 D15 0.02525 0.00000 0.00021 -0.00002 0.00019 0.02544 D16 -3.10907 -0.00002 0.00072 -0.00050 0.00022 -3.10885 D17 2.58405 -0.00001 0.00268 0.00140 0.00407 2.58812 D18 -0.57774 0.00000 0.00279 0.00118 0.00397 -0.57376 D19 -0.52704 -0.00001 0.00256 0.00106 0.00362 -0.52342 D20 2.59436 0.00001 0.00267 0.00085 0.00352 2.59788 D21 -3.12740 -0.00001 -0.00043 -0.00031 -0.00074 -3.12814 D22 -0.00461 0.00000 -0.00032 -0.00051 -0.00084 -0.00545 D23 -3.13911 0.00002 -0.00224 0.00020 -0.00204 -3.14115 D24 -0.00573 0.00003 -0.00269 -0.00018 -0.00287 -0.00860 D25 3.11291 -0.00001 -0.00823 -0.00586 -0.01409 3.09881 D26 -1.08960 0.00000 -0.00863 -0.00599 -0.01462 -1.10422 D27 1.03358 -0.00001 -0.00854 -0.00603 -0.01456 1.01902 D28 -1.02101 -0.00003 -0.01470 -0.01061 -0.02531 -1.04632 D29 1.10080 -0.00001 -0.01482 -0.01056 -0.02539 1.07541 D30 -3.10384 -0.00002 -0.01435 -0.01036 -0.02471 -3.12855 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.079210 0.001800 NO RMS Displacement 0.018940 0.001200 NO Predicted change in Energy=-7.168946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074041 1.028442 -0.448329 2 6 0 1.043019 1.586411 -0.964314 3 6 0 -2.552497 1.146230 0.114100 4 6 0 -1.409868 1.661836 -0.387868 5 1 0 1.066795 2.587558 -1.403345 6 1 0 -3.483978 1.724323 0.105432 7 6 0 -2.713600 -0.177978 0.751491 8 6 0 2.347454 0.897237 -1.008767 9 8 0 -3.481464 -0.479543 1.634830 10 8 0 3.325172 1.205254 -1.650240 11 8 0 -1.862767 -1.107076 0.187286 12 8 0 2.349161 -0.207011 -0.178526 13 6 0 3.581627 -0.975344 -0.131573 14 1 0 3.818885 -1.351881 -1.131615 15 1 0 4.392180 -0.343145 0.245144 16 1 0 3.332203 -1.782293 0.564741 17 6 0 -1.936240 -2.458902 0.716388 18 1 0 -1.217570 -2.997955 0.090000 19 1 0 -1.642335 -2.454516 1.770685 20 1 0 -2.953705 -2.845969 0.599906 21 1 0 -0.029620 0.004614 -0.030357 22 1 0 -1.443851 2.679966 -0.805082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351071 0.000000 3 C 2.544198 3.779480 0.000000 4 C 1.479621 2.520839 1.350342 0.000000 5 H 2.155088 1.093439 4.180830 2.832316 0.000000 6 H 3.524000 4.653716 1.096323 2.132882 4.871460 7 C 3.140428 4.491017 1.478428 2.526415 5.155860 8 C 2.488965 1.475970 5.033125 3.884275 2.157073 9 O 4.268969 5.612010 2.412206 3.601156 6.270907 10 O 3.609779 2.413297 6.137050 4.921652 2.659321 11 O 2.857268 4.126093 2.357640 2.864052 4.976219 12 O 2.733321 2.353684 5.093441 4.203179 3.309721 13 C 4.180837 3.701429 6.495299 5.651144 4.542692 14 H 4.613859 4.045613 6.956067 6.080749 4.813212 15 H 4.723270 4.050043 7.103798 6.171257 4.729135 16 H 4.530898 4.350464 6.588552 5.937737 5.301040 17 C 4.121397 5.297669 3.706683 4.298480 6.243256 18 H 4.220110 5.219027 4.353950 4.688175 6.216619 19 H 4.417529 5.569598 4.066699 4.653788 6.544949 20 H 4.939870 6.169811 4.041612 4.866152 7.049869 21 H 1.106750 2.127184 2.772915 2.186157 3.123911 22 H 2.175129 2.721349 2.103886 1.100823 2.582596 6 7 8 9 10 6 H 0.000000 7 C 2.151656 0.000000 8 C 5.994257 5.465242 0.000000 9 O 2.682553 1.208654 6.546786 0.000000 10 O 7.050982 6.644428 1.209254 7.743418 0.000000 11 O 3.263716 1.380386 4.813915 2.260389 5.969765 12 O 6.151113 5.147555 1.381545 6.112178 2.261202 13 C 7.567507 6.406675 2.408155 7.297483 2.669668 14 H 8.020295 6.899094 2.690489 7.855526 2.655497 15 H 8.144189 7.125712 2.700323 7.996505 2.669930 16 H 7.679039 6.257830 3.259684 7.019138 3.719090 17 C 4.502014 2.410007 5.708754 2.673782 6.834430 18 H 5.238010 3.260053 5.393441 3.722111 6.428990 19 H 4.860804 2.714588 5.905761 2.702105 7.054982 20 H 4.627446 2.683058 6.685934 2.636203 7.803837 21 H 3.861143 2.801495 2.721130 3.862962 3.914102 22 H 2.429899 3.493283 4.194473 4.481912 5.062870 11 12 13 14 15 11 O 0.000000 12 O 4.322531 0.000000 13 C 5.455315 1.453105 0.000000 14 H 5.837860 2.092653 1.094603 0.000000 15 H 6.301690 2.090922 1.094799 1.800467 0.000000 16 H 5.252247 2.000083 1.094638 1.816518 1.815720 17 C 1.453541 4.923063 5.776404 6.145086 6.689350 18 H 2.000292 4.536855 5.212710 5.437627 6.208171 19 H 2.090774 4.978226 5.752939 6.282044 6.572710 20 H 2.093836 5.974148 6.837022 7.148318 7.768655 21 H 2.154913 2.392768 3.743217 4.226564 4.444002 22 H 3.937254 4.807718 6.250627 6.637681 6.655932 16 17 18 19 20 16 H 0.000000 17 C 5.313877 0.000000 18 H 4.733249 1.095183 0.000000 19 H 5.162577 1.094505 1.816715 0.000000 20 H 6.375365 1.094817 1.815838 1.801014 0.000000 21 H 3.853444 3.203395 3.231274 3.448466 4.131988 22 H 6.678238 5.381940 5.752492 5.747771 5.898271 21 22 21 H 0.000000 22 H 3.123741 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236667 0.990095 0.014162 2 6 0 -1.524707 1.394038 0.070517 3 6 0 2.251469 1.519790 -0.025124 4 6 0 0.949562 1.874386 0.027062 5 1 0 -1.822705 2.443976 0.137123 6 1 0 3.043549 2.277697 -0.014655 7 6 0 2.784158 0.145316 -0.138316 8 6 0 -2.668077 0.460664 0.067958 9 8 0 3.800401 -0.205522 -0.690591 10 8 0 -3.818903 0.700102 0.351798 11 8 0 1.967760 -0.758356 0.511557 12 8 0 -2.271910 -0.801731 -0.329630 13 6 0 -3.309753 -1.817771 -0.374982 14 1 0 -3.748054 -1.940819 0.620461 15 1 0 -4.075746 -1.525500 -1.100529 16 1 0 -2.757849 -2.707047 -0.695642 17 6 0 2.392115 -2.148388 0.488864 18 1 0 1.623502 -2.640735 1.094054 19 1 0 2.398770 -2.511005 -0.543805 20 1 0 3.387081 -2.237824 0.936825 21 1 0 -0.005618 -0.090925 -0.039773 22 1 0 0.709696 2.947452 0.080013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6440339 0.4267146 0.3504882 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 402.2874310407 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 -0.000110 0.000174 Ang= -0.04 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) = -0.222780209508 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9943 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 0.000107096 0.000189522 -0.000091659 2 6 -0.018029553 -0.002489683 0.005522668 3 6 0.018013420 0.002053004 -0.005408379 4 6 0.000131956 0.000075740 0.000040450 5 1 -0.000055290 0.000035809 -0.000038082 6 1 -0.000100443 0.000017464 0.000060592 7 6 -0.000086821 0.000093180 -0.000003055 8 6 0.000047962 0.000198492 -0.000017470 9 8 -0.000000245 -0.000012213 0.000015324 10 8 -0.000084390 -0.000049796 0.000044866 11 8 0.000055846 0.000065564 -0.000056417 12 8 0.000062284 -0.000157723 -0.000032850 13 6 -0.000098774 0.000137755 0.000009005 14 1 0.000002711 -0.000029345 -0.000022256 15 1 0.000017926 -0.000011660 0.000008199 16 1 0.000014477 -0.000013413 0.000028377 17 6 0.000053078 -0.000099277 0.000043272 18 1 -0.000032911 0.000020187 -0.000000491 19 1 -0.000018430 0.000022011 -0.000027825 20 1 -0.000011194 0.000001863 0.000004500 21 1 0.000015736 -0.000043907 -0.000028150 22 1 -0.000004441 -0.000003575 -0.000050621 ------------------------------------------------------------------- Cartesian Forces: Max 0.018029553 RMS 0.003302841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014569859 RMS 0.001813318 Search for a local minimum. Step number 49 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 DE= -1.25D-06 DEPred=-7.17D-07 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 5.0454D+00 1.8887D-01 Trust test= 1.74D+00 RLast= 6.30D-02 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 0 ITU= 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00019 0.00077 0.00281 0.00413 0.00981 Eigenvalues --- 0.01863 0.01926 0.01997 0.02076 0.02284 Eigenvalues --- 0.03083 0.03373 0.03583 0.04530 0.05325 Eigenvalues --- 0.10258 0.10331 0.10867 0.10888 0.12532 Eigenvalues --- 0.13660 0.14584 0.15608 0.15976 0.15998 Eigenvalues --- 0.16035 0.16082 0.16142 0.16321 0.17634 Eigenvalues --- 0.20266 0.21079 0.23816 0.24307 0.24971 Eigenvalues --- 0.25323 0.26011 0.27384 0.31137 0.31932 Eigenvalues --- 0.32839 0.34142 0.34201 0.34259 0.34318 Eigenvalues --- 0.34340 0.34495 0.35091 0.36634 0.37919 Eigenvalues --- 0.38666 0.40399 0.48512 0.50278 0.51716 Eigenvalues --- 0.54439 0.85742 0.98851 1.098981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-8.98422453D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16267 -1.30757 -0.43908 0.60751 -0.02353 Iteration 1 RMS(Cart)= 0.02361790 RMS(Int)= 0.00055575 Iteration 2 RMS(Cart)= 0.00058220 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55315 -0.00432 -0.00007 -0.00010 -0.00016 2.55299 R2 2.79608 -0.00356 -0.00002 0.00006 0.00004 2.79612 R3 2.09146 0.00003 -0.00011 0.00001 -0.00010 2.09136 R4 7.14218 -0.01457 0.00000 0.00000 0.00000 7.14218 R5 2.06630 0.00005 -0.00030 0.00011 -0.00019 2.06611 R6 2.78918 -0.00007 0.00012 0.00009 0.00022 2.78940 R7 2.55178 -0.00402 0.00010 -0.00012 -0.00001 2.55176 R8 2.07175 0.00009 0.00002 0.00008 0.00010 2.07186 R9 2.79382 -0.00009 -0.00001 -0.00011 -0.00012 2.79370 R10 2.08025 0.00002 -0.00005 -0.00002 -0.00007 2.08018 R11 2.28402 0.00001 0.00007 0.00000 0.00008 2.28410 R12 2.60855 0.00004 -0.00002 0.00003 0.00001 2.60856 R13 2.28516 -0.00010 -0.00007 -0.00002 -0.00009 2.28507 R14 2.61074 0.00005 -0.00015 0.00010 -0.00006 2.61068 R15 2.74679 0.00006 -0.00005 0.00002 -0.00003 2.74677 R16 2.74597 -0.00010 0.00014 -0.00005 0.00009 2.74606 R17 2.06850 0.00003 -0.00021 -0.00003 -0.00025 2.06825 R18 2.06887 0.00001 0.00013 0.00006 0.00019 2.06906 R19 2.06857 0.00002 -0.00001 0.00005 0.00003 2.06860 R20 2.06960 -0.00003 0.00004 -0.00004 0.00000 2.06960 R21 2.06831 -0.00003 -0.00003 -0.00005 -0.00009 2.06823 R22 2.06890 0.00001 0.00007 0.00004 0.00011 2.06902 A1 2.19600 -0.00245 -0.00005 0.00008 0.00004 2.19604 A2 2.08643 0.00120 0.00006 -0.00008 -0.00002 2.08641 A3 2.00073 0.00125 -0.00001 0.00000 -0.00001 2.00072 A4 2.15250 -0.00011 0.00062 -0.00016 0.00046 2.15295 A5 2.15241 0.00012 -0.00085 0.00012 -0.00073 2.15169 A6 1.97818 -0.00001 0.00022 0.00004 0.00025 1.97843 A7 2.11142 0.00008 -0.00022 -0.00006 -0.00027 2.11114 A8 2.20741 -0.00002 0.00030 0.00019 0.00050 2.20791 A9 1.96397 -0.00005 -0.00008 -0.00014 -0.00021 1.96376 A10 2.23404 -0.00221 0.00004 0.00010 0.00014 2.23419 A11 1.99139 0.00110 0.00001 -0.00006 -0.00005 1.99134 A12 2.05773 0.00111 -0.00005 -0.00004 -0.00009 2.05764 A13 2.22408 0.00005 -0.00030 0.00002 -0.00028 2.22380 A14 1.93851 -0.00008 0.00041 0.00005 0.00046 1.93897 A15 2.12042 0.00002 -0.00011 -0.00007 -0.00018 2.12024 A16 2.22889 0.00000 0.00022 0.00006 0.00028 2.22916 A17 1.93500 0.00003 -0.00051 -0.00009 -0.00060 1.93440 A18 2.11926 -0.00003 0.00028 0.00003 0.00031 2.11957 A19 2.03313 -0.00002 0.00004 -0.00007 -0.00002 2.03310 A20 2.02984 -0.00002 -0.00001 0.00014 0.00013 2.02997 A21 1.91368 0.00001 -0.00153 -0.00052 -0.00204 1.91164 A22 1.91106 0.00003 0.00152 0.00059 0.00210 1.91316 A23 1.78962 0.00001 -0.00020 0.00012 -0.00009 1.78953 A24 1.93108 0.00000 -0.00003 -0.00001 -0.00004 1.93104 A25 1.95731 -0.00001 0.00017 -0.00006 0.00011 1.95742 A26 1.95574 -0.00003 0.00006 -0.00010 -0.00005 1.95569 A27 1.78892 -0.00001 0.00013 -0.00003 0.00010 1.78901 A28 1.91064 -0.00003 -0.00085 -0.00038 -0.00123 1.90941 A29 1.91458 0.00000 0.00094 0.00023 0.00117 1.91575 A30 1.95703 0.00003 -0.00017 0.00012 -0.00005 1.95698 A31 1.95517 0.00000 -0.00001 0.00003 0.00001 1.95518 A32 1.93206 0.00000 -0.00001 0.00001 0.00000 1.93207 D1 -0.00463 -0.00003 -0.00017 -0.00017 -0.00034 -0.00496 D2 -3.13022 -0.00004 0.00133 -0.00009 0.00124 -3.12897 D3 3.12847 -0.00003 0.00042 -0.00015 0.00027 3.12874 D4 0.00288 -0.00004 0.00192 -0.00007 0.00185 0.00473 D5 3.13971 0.00000 -0.00298 -0.00083 -0.00381 3.13590 D6 -0.00895 0.00001 -0.00266 -0.00110 -0.00376 -0.01271 D7 0.00625 0.00000 -0.00354 -0.00085 -0.00439 0.00186 D8 3.14077 0.00001 -0.00323 -0.00111 -0.00434 3.13643 D9 2.89005 0.00000 -0.01887 -0.00094 -0.01981 2.87024 D10 -0.26130 0.00001 -0.01960 -0.00109 -0.02068 -0.28198 D11 -0.23698 -0.00001 -0.01751 -0.00087 -0.01838 -0.25535 D12 2.89485 0.00000 -0.01823 -0.00101 -0.01925 2.87561 D13 3.13466 -0.00003 0.00075 -0.00053 0.00022 3.13488 D14 0.00037 -0.00004 0.00043 -0.00026 0.00017 0.00054 D15 0.02544 -0.00001 0.00034 -0.00056 -0.00022 0.02522 D16 -3.10885 -0.00002 0.00002 -0.00029 -0.00027 -3.10912 D17 2.58812 -0.00001 0.00396 0.00197 0.00593 2.59405 D18 -0.57376 -0.00001 0.00403 0.00184 0.00588 -0.56789 D19 -0.52342 0.00000 0.00358 0.00195 0.00552 -0.51790 D20 2.59788 0.00001 0.00365 0.00182 0.00547 2.60335 D21 -3.12814 -0.00001 -0.00089 -0.00035 -0.00124 -3.12938 D22 -0.00545 0.00000 -0.00082 -0.00047 -0.00129 -0.00674 D23 -3.14115 0.00003 -0.00171 -0.00016 -0.00187 3.14017 D24 -0.00860 0.00004 -0.00238 -0.00030 -0.00268 -0.01128 D25 3.09881 -0.00002 -0.01438 -0.00499 -0.01937 3.07944 D26 -1.10422 0.00000 -0.01490 -0.00503 -0.01993 -1.12416 D27 1.01902 -0.00001 -0.01486 -0.00511 -0.01997 0.99905 D28 -1.04632 -0.00003 -0.02588 -0.00930 -0.03518 -1.08150 D29 1.07541 -0.00001 -0.02592 -0.00926 -0.03518 1.04022 D30 -3.12855 -0.00002 -0.02528 -0.00905 -0.03433 3.12030 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.096035 0.001800 NO RMS Displacement 0.023685 0.001200 NO Predicted change in Energy=-7.586611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073669 1.028493 -0.445894 2 6 0 1.043119 1.585932 -0.962812 3 6 0 -2.551761 1.147364 0.118373 4 6 0 -1.408401 1.663811 -0.381044 5 1 0 1.067979 2.587857 -1.399758 6 1 0 -3.482132 1.727389 0.113187 7 6 0 -2.715794 -0.180180 0.747882 8 6 0 2.345672 0.893327 -1.012617 9 8 0 -3.488160 -0.486250 1.625785 10 8 0 3.316606 1.189844 -1.669535 11 8 0 -1.862242 -1.106598 0.183364 12 8 0 2.354427 -0.198218 -0.165838 13 6 0 3.584644 -0.970497 -0.123302 14 1 0 3.786519 -1.391856 -1.113037 15 1 0 4.410889 -0.328233 0.198594 16 1 0 3.353795 -1.744489 0.615560 17 6 0 -1.937499 -2.460651 0.706448 18 1 0 -1.231177 -3.001261 0.067482 19 1 0 -1.628341 -2.462514 1.756333 20 1 0 -2.958884 -2.841240 0.603112 21 1 0 -0.029838 0.003835 -0.030038 22 1 0 -1.440792 2.684389 -0.792261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350984 0.000000 3 C 2.544301 3.779479 0.000000 4 C 1.479643 2.520807 1.350336 0.000000 5 H 2.155188 1.093340 4.181179 2.832684 0.000000 6 H 3.524010 4.653566 1.096379 2.132760 4.871644 7 C 3.141149 4.491665 1.478364 2.526668 5.156677 8 C 2.488505 1.476085 5.032745 3.884018 2.157269 9 O 4.271422 5.614914 2.412018 3.602155 6.273950 10 O 3.607950 2.413522 6.134831 4.920421 2.661494 11 O 2.855446 4.123659 2.357966 2.863511 4.974080 12 O 2.734758 2.353272 5.095296 4.203848 3.307525 13 C 4.181301 3.701278 6.496091 5.651239 4.541457 14 H 4.604805 4.051671 6.938141 6.071253 4.828125 15 H 4.729411 4.044103 7.117747 6.178054 4.715227 16 H 4.534713 4.349964 6.594361 5.940390 5.296762 17 C 4.120180 5.295786 3.706875 4.298112 6.241509 18 H 4.224014 5.222669 4.354034 4.689933 6.219095 19 H 4.410661 5.560608 4.070237 4.652236 6.537377 20 H 4.939606 6.169927 4.038524 4.864981 7.049979 21 H 1.106698 2.127048 2.773045 2.186128 3.123860 22 H 2.175084 2.721306 2.103795 1.100786 2.583080 6 7 8 9 10 6 H 0.000000 7 C 2.151494 0.000000 8 C 5.993863 5.465365 0.000000 9 O 2.681079 1.208694 6.549657 0.000000 10 O 7.049106 6.641591 1.209205 7.744241 0.000000 11 O 3.265034 1.380392 4.810054 2.260314 5.960483 12 O 6.152335 5.151927 1.381514 6.117900 2.261329 13 C 7.567948 6.409296 2.408272 7.301942 2.670160 14 H 8.004162 6.871045 2.703366 7.825741 2.682477 15 H 8.156755 7.149353 2.687818 8.028501 2.644224 16 H 7.683502 6.269329 3.259655 7.029656 3.719322 17 C 4.503058 2.409981 5.705253 2.673572 6.824737 18 H 5.237272 3.259683 5.397062 3.721231 6.423778 19 H 4.867418 2.721870 5.892498 2.716908 7.037669 20 H 4.624520 2.676059 6.685498 2.621444 7.797200 21 H 3.861280 2.802388 2.720240 3.865479 3.910659 22 H 2.429558 3.493340 4.194493 4.482367 5.063212 11 12 13 14 15 11 O 0.000000 12 O 4.327516 0.000000 13 C 5.457209 1.453155 0.000000 14 H 5.802632 2.091135 1.094473 0.000000 15 H 6.321255 2.092547 1.094899 1.800419 0.000000 16 H 5.272641 2.000069 1.094656 1.816493 1.815789 17 C 1.453527 4.929515 5.779542 6.100593 6.716186 18 H 2.000354 4.557197 5.229964 5.400100 6.244612 19 H 2.089844 4.968321 5.738845 6.220956 6.591965 20 H 2.094706 5.983989 6.844348 7.109595 7.796948 21 H 2.153209 2.396662 3.744663 4.205404 4.458991 22 H 3.937137 4.806819 6.249856 6.636525 6.655814 16 17 18 19 20 16 H 0.000000 17 C 5.340313 0.000000 18 H 4.785586 1.095184 0.000000 19 H 5.161259 1.094459 1.816647 0.000000 20 H 6.407256 1.094876 1.815896 1.801027 0.000000 21 H 3.862954 3.202386 3.237797 3.439362 4.132147 22 H 6.677199 5.381848 5.754104 5.746400 5.897817 21 22 21 H 0.000000 22 H 3.123642 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236346 0.989932 0.010699 2 6 0 -1.524052 1.394375 0.068986 3 6 0 2.252034 1.518723 -0.031906 4 6 0 0.950210 1.873884 0.018334 5 1 0 -1.822041 2.444331 0.133700 6 1 0 3.044110 2.276762 -0.025698 7 6 0 2.785097 0.143811 -0.136875 8 6 0 -2.667048 0.460367 0.073202 9 8 0 3.804354 -0.208992 -0.682390 10 8 0 -3.813542 0.695564 0.377191 11 8 0 1.965491 -0.757695 0.511982 12 8 0 -2.275958 -0.796602 -0.345917 13 6 0 -3.312812 -1.813977 -0.385193 14 1 0 -3.707251 -1.973493 0.623194 15 1 0 -4.110380 -1.499863 -1.066383 16 1 0 -2.772798 -2.689122 -0.760396 17 6 0 2.389506 -2.147901 0.495245 18 1 0 1.629527 -2.635057 1.115356 19 1 0 2.380689 -2.518303 -0.534592 20 1 0 3.390948 -2.234785 0.929201 21 1 0 -0.005784 -0.091229 -0.041374 22 1 0 0.710674 2.947273 0.065109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6441627 0.4264901 0.3505907 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 402.2788254815 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 -0.000141 0.000247 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222781489692 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9943 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 0.000032058 0.000213611 -0.000038125 2 6 -0.017928451 -0.002511086 0.005509628 3 6 0.017977518 0.002050513 -0.005427334 4 6 0.000156869 0.000041325 0.000016777 5 1 -0.000061633 0.000057237 -0.000047590 6 1 -0.000093209 0.000013828 0.000070128 7 6 -0.000087691 0.000098280 0.000040786 8 6 0.000008244 0.000204230 -0.000020650 9 8 0.000004099 -0.000009836 0.000001611 10 8 -0.000058662 -0.000042620 0.000052734 11 8 0.000052541 0.000073584 -0.000071401 12 8 0.000087904 -0.000163941 -0.000037138 13 6 -0.000125568 0.000159220 0.000009611 14 1 -0.000003425 -0.000033272 -0.000025506 15 1 0.000016074 -0.000008978 0.000012249 16 1 0.000019376 -0.000014591 0.000026077 17 6 0.000063013 -0.000114376 0.000041548 18 1 -0.000035237 0.000018876 0.000001136 19 1 -0.000019341 0.000022764 -0.000025641 20 1 -0.000013807 0.000000058 0.000002844 21 1 0.000011020 -0.000072547 -0.000033159 22 1 -0.000001693 0.000017721 -0.000058585 ------------------------------------------------------------------- Cartesian Forces: Max 0.017977518 RMS 0.003291947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014547994 RMS 0.001810649 Search for a local minimum. Step number 50 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 DE= -1.28D-06 DEPred=-7.59D-07 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 5.0454D+00 2.4342D-01 Trust test= 1.69D+00 RLast= 8.11D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 -1 ITU= 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00015 0.00075 0.00280 0.00425 0.00981 Eigenvalues --- 0.01868 0.01924 0.02000 0.02084 0.02281 Eigenvalues --- 0.03059 0.03348 0.03620 0.04534 0.05420 Eigenvalues --- 0.10255 0.10327 0.10856 0.10891 0.12559 Eigenvalues --- 0.13892 0.14601 0.15598 0.15973 0.15995 Eigenvalues --- 0.16041 0.16088 0.16155 0.16342 0.17578 Eigenvalues --- 0.20239 0.20781 0.23681 0.24299 0.25037 Eigenvalues --- 0.25316 0.26078 0.27216 0.31154 0.31799 Eigenvalues --- 0.32858 0.34143 0.34203 0.34263 0.34320 Eigenvalues --- 0.34341 0.34524 0.34774 0.36663 0.37906 Eigenvalues --- 0.38665 0.40814 0.48637 0.49554 0.51171 Eigenvalues --- 0.54894 0.83891 0.98877 1.063961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-9.01151090D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.79497 -3.09109 0.99073 1.07501 -0.76962 Iteration 1 RMS(Cart)= 0.01909351 RMS(Int)= 0.00038708 Iteration 2 RMS(Cart)= 0.00039936 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55299 -0.00426 -0.00024 -0.00010 -0.00034 2.55265 R2 2.79612 -0.00359 0.00016 -0.00006 0.00011 2.79623 R3 2.09136 0.00006 -0.00004 0.00001 -0.00004 2.09132 R4 7.14218 -0.01455 0.00000 0.00000 0.00000 7.14218 R5 2.06611 0.00007 0.00004 0.00009 0.00013 2.06624 R6 2.78940 -0.00010 0.00010 -0.00026 -0.00016 2.78923 R7 2.55176 -0.00402 -0.00008 0.00009 0.00002 2.55178 R8 2.07186 0.00009 0.00024 -0.00001 0.00023 2.07209 R9 2.79370 -0.00008 -0.00019 0.00007 -0.00012 2.79359 R10 2.08018 0.00004 -0.00009 0.00004 -0.00005 2.08013 R11 2.28410 0.00000 0.00004 0.00006 0.00010 2.28420 R12 2.60856 0.00005 0.00007 0.00005 0.00012 2.60868 R13 2.28507 -0.00009 -0.00010 -0.00005 -0.00015 2.28491 R14 2.61068 0.00004 0.00014 -0.00009 0.00006 2.61074 R15 2.74677 0.00008 0.00006 0.00012 0.00018 2.74695 R16 2.74606 -0.00013 -0.00009 -0.00011 -0.00020 2.74586 R17 2.06825 0.00004 -0.00012 -0.00004 -0.00016 2.06810 R18 2.06906 0.00001 0.00016 0.00007 0.00024 2.06929 R19 2.06860 0.00002 0.00010 0.00000 0.00010 2.06870 R20 2.06960 -0.00003 -0.00008 0.00001 -0.00007 2.06952 R21 2.06823 -0.00003 -0.00013 -0.00002 -0.00015 2.06807 R22 2.06902 0.00001 0.00011 0.00005 0.00016 2.06918 A1 2.19604 -0.00245 0.00011 -0.00003 0.00008 2.19611 A2 2.08641 0.00120 -0.00015 0.00009 -0.00005 2.08635 A3 2.00072 0.00125 0.00004 -0.00006 -0.00002 2.00070 A4 2.15295 -0.00013 -0.00012 -0.00007 -0.00019 2.15276 A5 2.15169 0.00014 -0.00008 0.00021 0.00013 2.15182 A6 1.97843 -0.00001 0.00019 -0.00014 0.00004 1.97847 A7 2.11114 0.00008 -0.00003 -0.00015 -0.00018 2.11096 A8 2.20791 -0.00003 0.00041 0.00013 0.00054 2.20845 A9 1.96376 -0.00005 -0.00037 0.00001 -0.00036 1.96340 A10 2.23419 -0.00222 0.00011 0.00009 0.00021 2.23439 A11 1.99134 0.00110 -0.00007 -0.00011 -0.00018 1.99116 A12 2.05764 0.00112 -0.00005 0.00002 -0.00003 2.05761 A13 2.22380 0.00006 -0.00002 -0.00010 -0.00012 2.22368 A14 1.93897 -0.00009 0.00017 0.00020 0.00036 1.93933 A15 2.12024 0.00003 -0.00015 -0.00010 -0.00025 2.11999 A16 2.22916 0.00002 0.00018 0.00005 0.00023 2.22939 A17 1.93440 0.00002 -0.00033 -0.00014 -0.00048 1.93392 A18 2.11957 -0.00004 0.00015 0.00009 0.00024 2.11982 A19 2.03310 -0.00001 -0.00009 0.00013 0.00004 2.03314 A20 2.02997 -0.00003 0.00020 0.00002 0.00022 2.03019 A21 1.91164 0.00000 -0.00152 -0.00063 -0.00215 1.90949 A22 1.91316 0.00002 0.00172 0.00055 0.00227 1.91543 A23 1.78953 0.00002 0.00012 0.00007 0.00019 1.78972 A24 1.93104 0.00000 -0.00002 0.00006 0.00004 1.93108 A25 1.95742 -0.00002 -0.00005 -0.00004 -0.00009 1.95733 A26 1.95569 -0.00003 -0.00023 -0.00002 -0.00025 1.95545 A27 1.78901 0.00000 0.00002 0.00011 0.00013 1.78914 A28 1.90941 -0.00003 -0.00106 -0.00033 -0.00139 1.90801 A29 1.91575 0.00000 0.00081 0.00031 0.00112 1.91687 A30 1.95698 0.00003 0.00019 0.00000 0.00019 1.95716 A31 1.95518 0.00000 0.00002 -0.00005 -0.00003 1.95515 A32 1.93207 0.00000 0.00000 -0.00002 -0.00002 1.93205 D1 -0.00496 -0.00003 -0.00088 0.00010 -0.00078 -0.00574 D2 -3.12897 -0.00005 0.00000 0.00006 0.00006 -3.12891 D3 3.12874 -0.00003 -0.00041 0.00004 -0.00036 3.12838 D4 0.00473 -0.00005 0.00047 0.00000 0.00047 0.00521 D5 3.13590 0.00001 -0.00282 0.00041 -0.00241 3.13349 D6 -0.01271 0.00001 -0.00277 0.00042 -0.00235 -0.01506 D7 0.00186 0.00001 -0.00328 0.00047 -0.00281 -0.00095 D8 3.13643 0.00001 -0.00322 0.00048 -0.00274 3.13369 D9 2.87024 0.00002 -0.00997 0.00129 -0.00868 2.86156 D10 -0.28198 0.00002 -0.01044 0.00103 -0.00941 -0.29139 D11 -0.25535 0.00000 -0.00917 0.00126 -0.00791 -0.26327 D12 2.87561 0.00000 -0.00964 0.00099 -0.00865 2.86696 D13 3.13488 -0.00004 -0.00059 -0.00009 -0.00068 3.13420 D14 0.00054 -0.00004 -0.00065 -0.00010 -0.00074 -0.00020 D15 0.02522 -0.00002 -0.00078 -0.00001 -0.00079 0.02443 D16 -3.10912 -0.00002 -0.00084 -0.00002 -0.00085 -3.10997 D17 2.59405 -0.00001 0.00468 0.00166 0.00634 2.60040 D18 -0.56789 -0.00002 0.00453 0.00170 0.00624 -0.56165 D19 -0.51790 0.00000 0.00450 0.00174 0.00624 -0.51166 D20 2.60335 0.00000 0.00435 0.00178 0.00614 2.60948 D21 -3.12938 0.00000 -0.00109 -0.00027 -0.00137 -3.13075 D22 -0.00674 -0.00001 -0.00123 -0.00024 -0.00146 -0.00820 D23 3.14017 0.00003 -0.00042 -0.00062 -0.00104 3.13912 D24 -0.01128 0.00003 -0.00085 -0.00087 -0.00172 -0.01301 D25 3.07944 -0.00002 -0.01514 -0.00513 -0.02027 3.05917 D26 -1.12416 0.00000 -0.01539 -0.00523 -0.02061 -1.14477 D27 0.99905 -0.00001 -0.01555 -0.00527 -0.02081 0.97824 D28 -1.08150 -0.00003 -0.02783 -0.00966 -0.03750 -1.11899 D29 1.04022 -0.00001 -0.02773 -0.00963 -0.03737 1.00285 D30 3.12030 -0.00002 -0.02715 -0.00937 -0.03652 3.08378 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.078831 0.001800 NO RMS Displacement 0.019119 0.001200 NO Predicted change in Energy=-1.509354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073340 1.028532 -0.443893 2 6 0 1.043402 1.585710 -0.960724 3 6 0 -2.551557 1.148014 0.120552 4 6 0 -1.407453 1.665025 -0.376600 5 1 0 1.068535 2.588231 -1.396458 6 1 0 -3.481063 1.729671 0.118010 7 6 0 -2.718336 -0.181988 0.743976 8 6 0 2.345185 0.892036 -1.013144 9 8 0 -3.495653 -0.491808 1.616249 10 8 0 3.313037 1.183930 -1.676498 11 8 0 -1.861144 -1.106108 0.181052 12 8 0 2.357256 -0.193990 -0.159289 13 6 0 3.586264 -0.968098 -0.118800 14 1 0 3.759548 -1.426700 -1.097241 15 1 0 4.423670 -0.318614 0.156879 16 1 0 3.372562 -1.713224 0.654187 17 6 0 -1.937646 -2.461770 0.700040 18 1 0 -1.243846 -3.004427 0.049265 19 1 0 -1.613259 -2.468202 1.745217 20 1 0 -2.962624 -2.836420 0.610623 21 1 0 -0.030036 0.003224 -0.029639 22 1 0 -1.438543 2.687232 -0.783780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350806 0.000000 3 C 2.544490 3.779479 0.000000 4 C 1.479699 2.520751 1.350345 0.000000 5 H 2.154976 1.093409 4.180982 2.832480 0.000000 6 H 3.524189 4.653513 1.096501 2.132763 4.871302 7 C 3.142037 4.492375 1.478303 2.526967 5.157128 8 C 2.488362 1.475999 5.032780 3.883941 2.157277 9 O 4.274089 5.617819 2.411937 3.603325 6.276532 10 O 3.607079 2.413504 6.133852 4.919778 2.662381 11 O 2.853680 4.121399 2.358261 2.862864 4.971891 12 O 2.735573 2.352837 5.096639 4.204307 3.306379 13 C 4.181498 3.700935 6.496773 5.651284 4.540798 14 H 4.598484 4.058411 6.924031 6.064321 4.842597 15 H 4.732740 4.037536 7.127840 6.182347 4.703141 16 H 4.538419 4.349240 6.600502 5.943369 5.293033 17 C 4.119032 5.294042 3.707186 4.297754 6.239787 18 H 4.228244 5.226944 4.354073 4.691685 6.222142 19 H 4.403487 5.551051 4.073936 4.650594 6.529139 20 H 4.939415 6.170301 4.035450 4.863761 7.050210 21 H 1.106678 2.126840 2.773295 2.186147 3.123670 22 H 2.174991 2.721159 2.103760 1.100758 2.582754 6 7 8 9 10 6 H 0.000000 7 C 2.151286 0.000000 8 C 5.993856 5.466283 0.000000 9 O 2.679534 1.208747 6.553176 0.000000 10 O 7.048255 6.640926 1.209123 7.746518 0.000000 11 O 3.266459 1.380456 4.807483 2.260259 5.955411 12 O 6.153319 5.155353 1.381544 6.123542 2.261439 13 C 7.568432 6.411734 2.408366 7.306900 2.670637 14 H 7.991618 6.848530 2.717357 7.802242 2.711143 15 H 8.165892 7.167398 2.674831 8.054528 2.617712 16 H 7.688510 6.281065 3.259275 7.042002 3.718755 17 C 4.504339 2.410147 5.703127 2.673494 6.819731 18 H 5.236559 3.259280 5.402989 3.720124 6.425402 19 H 4.874283 2.729551 5.879544 2.732429 7.022435 20 H 4.621757 2.668982 6.686617 2.606263 7.796029 21 H 3.861607 2.803523 2.720100 3.868398 3.909265 22 H 2.429411 3.493470 4.194274 4.483094 5.063040 11 12 13 14 15 11 O 0.000000 12 O 4.329283 0.000000 13 C 5.457400 1.453046 0.000000 14 H 5.773127 2.089438 1.094390 0.000000 15 H 6.334005 2.094173 1.095023 1.800480 0.000000 16 H 5.290002 2.000166 1.094710 1.816413 1.815787 17 C 1.453623 4.932287 5.780583 6.062970 6.734573 18 H 2.000510 4.572745 5.244507 5.370070 6.272632 19 H 2.088865 4.956226 5.723628 6.166956 6.602125 20 H 2.095655 5.989686 6.849133 7.077550 7.816814 21 H 2.151271 2.398931 3.745537 4.188724 4.469213 22 H 3.936867 4.806195 6.249185 6.636477 6.654734 16 17 18 19 20 16 H 0.000000 17 C 5.362903 0.000000 18 H 4.831600 1.095145 0.000000 19 H 5.159336 1.094378 1.816660 0.000000 20 H 6.434132 1.094961 1.815915 1.801020 0.000000 21 H 3.871885 3.201188 3.244307 3.429965 4.132020 22 H 6.676712 5.381732 5.755593 5.744984 5.897280 21 22 21 H 0.000000 22 H 3.123541 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236189 0.989568 0.008801 2 6 0 -1.523599 1.394140 0.068578 3 6 0 2.252399 1.518106 -0.036000 4 6 0 0.950559 1.873377 0.013265 5 1 0 -1.821202 2.444296 0.132991 6 1 0 3.044374 2.276447 -0.033087 7 6 0 2.786254 0.143160 -0.135514 8 6 0 -2.666711 0.460433 0.076041 9 8 0 3.808665 -0.210319 -0.674770 10 8 0 -3.810941 0.694012 0.389342 11 8 0 1.963549 -0.757721 0.510418 12 8 0 -2.278522 -0.793976 -0.353416 13 6 0 -3.314872 -1.811817 -0.389785 14 1 0 -3.672437 -2.003168 0.626690 15 1 0 -4.137164 -1.479765 -1.032167 16 1 0 -2.787060 -2.673597 -0.810665 17 6 0 2.387409 -2.148108 0.496800 18 1 0 1.636856 -2.631146 1.131376 19 1 0 2.362504 -2.524193 -0.530626 20 1 0 3.395465 -2.233218 0.915749 21 1 0 -0.005868 -0.091661 -0.042506 22 1 0 0.711026 2.946885 0.056549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6449310 0.4263049 0.3505595 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 402.2715521500 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 -0.000103 0.000163 Ang= -0.04 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) = -0.222783281212 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9943 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 -0.000140720 0.000125488 0.000055362 2 6 -0.017855384 -0.002322443 0.005390209 3 6 0.017936580 0.002073641 -0.005413392 4 6 0.000171799 0.000000653 -0.000008044 5 1 -0.000045626 0.000045899 -0.000034277 6 1 -0.000057852 -0.000004276 0.000051103 7 6 -0.000054497 0.000041399 0.000079415 8 6 -0.000034559 0.000109385 0.000031858 9 8 0.000023375 0.000014499 -0.000031990 10 8 0.000029612 -0.000016492 0.000015216 11 8 0.000023529 0.000056458 -0.000052664 12 8 0.000074793 -0.000121943 -0.000034624 13 6 -0.000081040 0.000106948 0.000015470 14 1 -0.000009376 -0.000025400 -0.000018905 15 1 0.000012394 -0.000004532 0.000007554 16 1 0.000015556 -0.000004359 0.000012620 17 6 0.000030069 -0.000055021 0.000016120 18 1 -0.000022175 0.000015471 0.000001736 19 1 -0.000006899 0.000016322 -0.000015091 20 1 -0.000008168 0.000001218 0.000001051 21 1 0.000005432 -0.000094889 -0.000019795 22 1 -0.000006841 0.000041971 -0.000048931 ------------------------------------------------------------------- Cartesian Forces: Max 0.017936580 RMS 0.003277018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014513602 RMS 0.001806109 Search for a local minimum. Step number 51 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 DE= -1.79D-06 DEPred=-1.51D-07 R= 1.19D+01 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 5.0454D+00 2.3073D-01 Trust test= 1.19D+01 RLast= 7.69D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 0 ITU= -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00011 0.00067 0.00283 0.00391 0.00981 Eigenvalues --- 0.01865 0.01911 0.01994 0.02087 0.02280 Eigenvalues --- 0.02658 0.03285 0.03497 0.04532 0.05384 Eigenvalues --- 0.10250 0.10289 0.10816 0.10891 0.12542 Eigenvalues --- 0.14351 0.14723 0.15516 0.15690 0.15982 Eigenvalues --- 0.16002 0.16043 0.16112 0.16232 0.16846 Eigenvalues --- 0.19926 0.20265 0.22876 0.24320 0.24839 Eigenvalues --- 0.25318 0.25415 0.26851 0.30670 0.31647 Eigenvalues --- 0.32981 0.34109 0.34154 0.34262 0.34279 Eigenvalues --- 0.34324 0.34354 0.34814 0.35727 0.37800 Eigenvalues --- 0.38716 0.38868 0.45263 0.49565 0.51243 Eigenvalues --- 0.54514 0.84638 0.99023 1.078481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-8.96416670D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.59455 -0.87061 -1.99720 1.42240 -0.14914 Iteration 1 RMS(Cart)= 0.03200921 RMS(Int)= 0.00107970 Iteration 2 RMS(Cart)= 0.00111761 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55265 -0.00408 -0.00064 0.00008 -0.00055 2.55210 R2 2.79623 -0.00364 0.00018 -0.00002 0.00016 2.79639 R3 2.09132 0.00008 0.00003 -0.00003 0.00000 2.09132 R4 7.14218 -0.01451 0.00000 0.00000 0.00000 7.14218 R5 2.06624 0.00005 0.00040 -0.00010 0.00030 2.06654 R6 2.78923 -0.00002 -0.00027 -0.00004 -0.00031 2.78893 R7 2.55178 -0.00407 0.00001 -0.00003 -0.00001 2.55177 R8 2.07209 0.00005 0.00046 -0.00004 0.00042 2.07251 R9 2.79359 -0.00008 -0.00030 0.00007 -0.00023 2.79336 R10 2.08013 0.00006 -0.00005 0.00001 -0.00004 2.08009 R11 2.28420 -0.00004 0.00013 -0.00004 0.00009 2.28429 R12 2.60868 0.00001 0.00022 -0.00005 0.00017 2.60886 R13 2.28491 0.00001 -0.00025 0.00004 -0.00021 2.28470 R14 2.61074 0.00003 0.00024 0.00001 0.00024 2.61098 R15 2.74695 0.00002 0.00034 -0.00010 0.00024 2.74718 R16 2.74586 -0.00009 -0.00044 0.00000 -0.00044 2.74542 R17 2.06810 0.00003 -0.00016 -0.00004 -0.00020 2.06789 R18 2.06929 0.00001 0.00036 0.00011 0.00047 2.06977 R19 2.06870 0.00001 0.00022 -0.00002 0.00020 2.06890 R20 2.06952 -0.00002 -0.00018 0.00001 -0.00017 2.06935 R21 2.06807 -0.00002 -0.00028 -0.00002 -0.00030 2.06778 R22 2.06918 0.00001 0.00026 0.00006 0.00031 2.06949 A1 2.19611 -0.00248 0.00020 -0.00002 0.00018 2.19630 A2 2.08635 0.00122 -0.00021 0.00000 -0.00021 2.08614 A3 2.00070 0.00125 0.00001 0.00002 0.00003 2.00072 A4 2.15276 -0.00009 -0.00074 0.00002 -0.00072 2.15204 A5 2.15182 0.00010 0.00068 -0.00006 0.00062 2.15244 A6 1.97847 0.00000 0.00005 0.00004 0.00009 1.97856 A7 2.11096 0.00008 -0.00014 0.00017 0.00003 2.11099 A8 2.20845 -0.00005 0.00087 -0.00022 0.00065 2.20911 A9 1.96340 -0.00003 -0.00074 0.00004 -0.00070 1.96270 A10 2.23439 -0.00225 0.00039 -0.00006 0.00033 2.23473 A11 1.99116 0.00112 -0.00031 0.00005 -0.00026 1.99090 A12 2.05761 0.00113 -0.00007 0.00000 -0.00007 2.05754 A13 2.22368 0.00004 -0.00004 0.00007 0.00004 2.22372 A14 1.93933 -0.00009 0.00042 -0.00020 0.00021 1.93955 A15 2.11999 0.00005 -0.00038 0.00013 -0.00026 2.11973 A16 2.22939 0.00002 0.00030 -0.00004 0.00026 2.22965 A17 1.93392 0.00004 -0.00056 0.00011 -0.00045 1.93347 A18 2.11982 -0.00006 0.00026 -0.00007 0.00018 2.12000 A19 2.03314 -0.00001 0.00000 0.00006 0.00006 2.03320 A20 2.03019 -0.00003 0.00041 0.00006 0.00048 2.03066 A21 1.90949 -0.00001 -0.00309 -0.00091 -0.00399 1.90550 A22 1.91543 0.00002 0.00340 0.00088 0.00428 1.91971 A23 1.78972 0.00002 0.00048 0.00007 0.00054 1.79026 A24 1.93108 0.00001 0.00007 0.00007 0.00014 1.93122 A25 1.95733 -0.00001 -0.00028 -0.00005 -0.00033 1.95700 A26 1.95545 -0.00002 -0.00053 -0.00006 -0.00059 1.95485 A27 1.78914 -0.00001 0.00015 0.00008 0.00023 1.78937 A28 1.90801 -0.00002 -0.00213 -0.00051 -0.00264 1.90537 A29 1.91687 0.00000 0.00154 0.00051 0.00205 1.91892 A30 1.95716 0.00002 0.00047 -0.00008 0.00038 1.95755 A31 1.95515 0.00000 -0.00003 -0.00004 -0.00007 1.95508 A32 1.93205 0.00001 -0.00002 0.00005 0.00003 1.93208 D1 -0.00574 -0.00002 -0.00159 0.00021 -0.00138 -0.00712 D2 -3.12891 -0.00005 -0.00090 0.00036 -0.00054 -3.12946 D3 3.12838 -0.00002 -0.00108 -0.00006 -0.00114 3.12724 D4 0.00521 -0.00005 -0.00040 0.00009 -0.00031 0.00490 D5 3.13349 0.00001 -0.00323 0.00150 -0.00173 3.13177 D6 -0.01506 0.00001 -0.00316 0.00134 -0.00182 -0.01688 D7 -0.00095 0.00002 -0.00372 0.00176 -0.00195 -0.00290 D8 3.13369 0.00001 -0.00364 0.00160 -0.00205 3.13164 D9 2.86156 0.00003 -0.00620 -0.00136 -0.00757 2.85400 D10 -0.29139 0.00002 -0.00697 -0.00179 -0.00876 -0.30015 D11 -0.26327 0.00000 -0.00557 -0.00123 -0.00680 -0.27007 D12 2.86696 0.00000 -0.00634 -0.00166 -0.00799 2.85897 D13 3.13420 -0.00004 -0.00173 -0.00011 -0.00184 3.13236 D14 -0.00020 -0.00003 -0.00181 0.00006 -0.00174 -0.00195 D15 0.02443 -0.00002 -0.00166 0.00013 -0.00154 0.02290 D16 -3.10997 -0.00001 -0.00174 0.00030 -0.00144 -3.11141 D17 2.60040 -0.00001 0.00988 -0.00265 0.00723 2.60762 D18 -0.56165 -0.00003 0.00978 -0.00290 0.00688 -0.55477 D19 -0.51166 0.00001 0.00994 -0.00244 0.00750 -0.50416 D20 2.60948 -0.00001 0.00984 -0.00268 0.00715 2.61664 D21 -3.13075 0.00001 -0.00217 -0.00030 -0.00248 -3.13322 D22 -0.00820 -0.00001 -0.00226 -0.00053 -0.00279 -0.01100 D23 3.13912 0.00002 -0.00077 -0.00082 -0.00159 3.13753 D24 -0.01301 0.00002 -0.00148 -0.00122 -0.00269 -0.01570 D25 3.05917 -0.00001 -0.02960 -0.00816 -0.03776 3.02142 D26 -1.14477 0.00000 -0.02994 -0.00845 -0.03838 -1.18315 D27 0.97824 -0.00001 -0.03035 -0.00839 -0.03874 0.93950 D28 -1.11899 -0.00002 -0.05520 -0.01492 -0.07012 -1.18911 D29 1.00285 -0.00001 -0.05493 -0.01486 -0.06979 0.93306 D30 3.08378 -0.00002 -0.05374 -0.01449 -0.06823 3.01556 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.135854 0.001800 NO RMS Displacement 0.032112 0.001200 NO Predicted change in Energy=-1.615968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072961 1.028614 -0.441127 2 6 0 1.044119 1.586055 -0.956180 3 6 0 -2.551674 1.148385 0.122329 4 6 0 -1.406535 1.666193 -0.371584 5 1 0 1.069287 2.589670 -1.389782 6 1 0 -3.480220 1.732000 0.123436 7 6 0 -2.721975 -0.184713 0.737854 8 6 0 2.345513 0.892154 -1.010690 9 8 0 -3.505118 -0.499381 1.603218 10 8 0 3.311026 1.181164 -1.678500 11 8 0 -1.860761 -1.105908 0.176049 12 8 0 2.360564 -0.189675 -0.151364 13 6 0 3.588249 -0.965544 -0.112883 14 1 0 3.715132 -1.485214 -1.067502 15 1 0 4.441089 -0.307413 0.084988 16 1 0 3.405551 -1.659957 0.713576 17 6 0 -1.938057 -2.463549 0.690070 18 1 0 -1.271024 -3.011026 0.015919 19 1 0 -1.581271 -2.476990 1.724401 20 1 0 -2.969459 -2.826995 0.631608 21 1 0 -0.030488 0.002028 -0.029966 22 1 0 -1.436029 2.690355 -0.773882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350514 0.000000 3 C 2.544768 3.779480 0.000000 4 C 1.479785 2.520690 1.350340 0.000000 5 H 2.154431 1.093566 4.180328 2.831825 0.000000 6 H 3.524614 4.653657 1.096725 2.132967 4.870672 7 C 3.143157 4.493199 1.478183 2.527269 5.157296 8 C 2.488381 1.475837 5.033073 3.884000 2.157319 9 O 4.277127 5.620954 2.411891 3.604664 6.278970 10 O 3.606346 2.413410 6.133132 4.919214 2.663201 11 O 2.851898 4.119094 2.358406 2.861952 4.969337 12 O 2.736829 2.352440 5.098568 4.205208 3.305425 13 C 4.181970 3.700595 6.497898 5.651623 4.540395 14 H 4.589262 4.071780 6.901043 6.053688 4.869193 15 H 4.736920 4.025997 7.142791 6.188560 4.683704 16 H 4.545525 4.347533 6.612480 5.949540 5.285979 17 C 4.117450 5.291768 3.707414 4.297022 6.237381 18 H 4.238271 5.238132 4.353400 4.695200 6.230638 19 H 4.387912 5.530509 4.080645 4.646467 6.511117 20 H 4.940261 6.172916 4.029585 4.861879 7.052499 21 H 1.106679 2.126452 2.773753 2.186243 3.123219 22 H 2.174871 2.721001 2.103694 1.100737 2.581875 6 7 8 9 10 6 H 0.000000 7 C 2.150868 0.000000 8 C 5.994227 5.467767 0.000000 9 O 2.677579 1.208794 6.557344 0.000000 10 O 7.047796 6.640895 1.209013 7.749434 0.000000 11 O 3.267894 1.380548 4.805553 2.260220 5.951255 12 O 6.154926 5.159742 1.381673 6.130310 2.261575 13 C 7.569403 6.415012 2.408629 7.312877 2.671397 14 H 7.971317 6.810797 2.744260 7.761225 2.765175 15 H 8.179720 7.193800 2.651586 8.092223 2.569590 16 H 7.698538 6.302659 3.257307 7.063692 3.715230 17 C 4.505771 2.410374 5.701079 2.673476 6.815199 18 H 5.233393 3.257989 5.419233 3.717399 6.437445 19 H 4.887197 2.743905 5.852477 2.761668 6.992596 20 H 4.615576 2.655972 6.691646 2.578516 7.800412 21 H 3.862252 2.805089 2.720207 3.871918 3.908164 22 H 2.429474 3.493568 4.194004 4.483988 5.062660 11 12 13 14 15 11 O 0.000000 12 O 4.332005 0.000000 13 C 5.458471 1.452813 0.000000 14 H 5.725459 2.086285 1.094282 0.000000 15 H 6.352889 2.097214 1.095274 1.800684 0.000000 16 H 5.322589 2.000463 1.094817 1.816209 1.815719 17 C 1.453748 4.935246 5.781766 6.000395 6.760809 18 H 2.000727 4.601787 5.273815 5.325754 6.320010 19 H 2.086954 4.928323 5.690696 6.068791 6.607840 20 H 2.097352 5.998137 6.857317 7.026457 7.846228 21 H 2.149387 2.401794 3.746776 4.161494 4.483744 22 H 3.936290 4.805853 6.248671 6.637473 6.653179 16 17 18 19 20 16 H 0.000000 17 C 5.403745 0.000000 18 H 4.917568 1.095054 0.000000 19 H 5.153417 1.094220 1.816689 0.000000 20 H 6.481470 1.095126 1.815935 1.801046 0.000000 21 H 3.888626 3.199428 3.258762 3.410023 4.132626 22 H 6.676725 5.381256 5.758191 5.741426 5.896436 21 22 21 H 0.000000 22 H 3.123470 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235941 0.988958 0.007404 2 6 0 -1.522978 1.393539 0.068544 3 6 0 2.252899 1.517379 -0.040446 4 6 0 0.951039 1.872609 0.008462 5 1 0 -1.819725 2.444103 0.132911 6 1 0 3.044901 2.276021 -0.042040 7 6 0 2.787798 0.142565 -0.134209 8 6 0 -2.666550 0.460676 0.078786 9 8 0 3.813481 -0.211612 -0.666861 10 8 0 -3.808612 0.693242 0.400223 11 8 0 1.962058 -0.757608 0.509028 12 8 0 -2.281648 -0.791481 -0.360501 13 6 0 -3.317424 -1.809677 -0.393814 14 1 0 -3.613057 -2.055361 0.630732 15 1 0 -4.177737 -1.450000 -0.968373 16 1 0 -2.813766 -2.645907 -0.889466 17 6 0 2.385143 -2.148383 0.497717 18 1 0 1.655583 -2.623921 1.161607 19 1 0 2.325499 -2.533786 -0.524645 20 1 0 3.406642 -2.231276 0.883681 21 1 0 -0.005933 -0.092396 -0.042667 22 1 0 0.711449 2.946208 0.048487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6459018 0.4260426 0.3504721 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 402.2570367303 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000433 -0.000213 0.000185 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) = -0.222785783505 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9943 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 -0.000413799 -0.000088466 0.000187747 2 6 -0.017741440 -0.001994178 0.005177084 3 6 0.017838594 0.002141956 -0.005353986 4 6 0.000199099 -0.000023998 -0.000038629 5 1 0.000007040 0.000021603 -0.000007620 6 1 0.000022830 -0.000029117 -0.000010577 7 6 0.000037929 -0.000055268 0.000105720 8 6 -0.000109324 -0.000084006 0.000134260 9 8 0.000026693 0.000048152 -0.000054530 10 8 0.000159702 0.000042543 -0.000056682 11 8 -0.000031720 0.000034922 -0.000008000 12 8 0.000029819 0.000023215 -0.000069034 13 6 0.000011106 -0.000034651 0.000052408 14 1 -0.000030001 0.000004364 -0.000006612 15 1 -0.000001866 0.000013862 -0.000002712 16 1 0.000015155 0.000005040 -0.000013348 17 6 -0.000026416 0.000032502 -0.000035016 18 1 0.000009879 -0.000013056 0.000001532 19 1 0.000020193 -0.000002813 0.000010774 20 1 0.000001615 -0.000003215 -0.000001863 21 1 -0.000013807 -0.000111442 0.000017230 22 1 -0.000011282 0.000072050 -0.000028148 ------------------------------------------------------------------- Cartesian Forces: Max 0.017838594 RMS 0.003250619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014460226 RMS 0.001799995 Search for a local minimum. Step number 52 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 DE= -2.50D-06 DEPred=-1.62D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D+00 4.1782D-01 Trust test= 1.55D+00 RLast= 1.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 1 ITU= 0 -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00011 0.00062 0.00273 0.00327 0.00980 Eigenvalues --- 0.01859 0.01908 0.01983 0.02073 0.02294 Eigenvalues --- 0.02405 0.03250 0.03517 0.04538 0.05269 Eigenvalues --- 0.10264 0.10301 0.10844 0.10888 0.12426 Eigenvalues --- 0.14494 0.14779 0.15342 0.15682 0.15984 Eigenvalues --- 0.16005 0.16109 0.16147 0.16277 0.17246 Eigenvalues --- 0.19828 0.20320 0.22544 0.24329 0.24674 Eigenvalues --- 0.25296 0.25394 0.26796 0.30545 0.31662 Eigenvalues --- 0.33037 0.33772 0.34158 0.34251 0.34273 Eigenvalues --- 0.34329 0.34347 0.34744 0.35634 0.37855 Eigenvalues --- 0.38635 0.38890 0.44880 0.49731 0.51461 Eigenvalues --- 0.54492 0.88528 0.98989 1.160411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-8.95787502D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.56101 -3.66508 0.63408 2.44242 -0.97244 Iteration 1 RMS(Cart)= 0.01083975 RMS(Int)= 0.00007087 Iteration 2 RMS(Cart)= 0.00012018 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000195 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55210 -0.00378 0.00008 0.00005 0.00014 2.55224 R2 2.79639 -0.00374 -0.00003 0.00000 -0.00002 2.79637 R3 2.09132 0.00011 0.00010 0.00005 0.00016 2.09147 R4 7.14218 -0.01446 0.00000 0.00000 0.00000 7.14218 R5 2.06654 0.00002 0.00020 0.00001 0.00022 2.06676 R6 2.78893 0.00008 -0.00029 0.00006 -0.00023 2.78870 R7 2.55177 -0.00414 -0.00005 0.00013 0.00009 2.55186 R8 2.07251 -0.00003 -0.00001 -0.00004 -0.00005 2.07246 R9 2.79336 -0.00003 0.00009 0.00000 0.00009 2.79345 R10 2.08009 0.00008 0.00009 0.00000 0.00009 2.08018 R11 2.28429 -0.00007 -0.00011 0.00000 -0.00011 2.28418 R12 2.60886 -0.00004 -0.00002 0.00004 0.00002 2.60888 R13 2.28470 0.00017 0.00009 0.00004 0.00014 2.28484 R14 2.61098 -0.00003 0.00018 0.00000 0.00018 2.61116 R15 2.74718 -0.00002 -0.00004 0.00011 0.00007 2.74726 R16 2.74542 0.00000 -0.00023 0.00011 -0.00012 2.74530 R17 2.06789 0.00000 0.00015 -0.00003 0.00011 2.06801 R18 2.06977 0.00001 0.00009 0.00009 0.00017 2.06994 R19 2.06890 -0.00002 0.00002 0.00004 0.00006 2.06896 R20 2.06935 0.00001 -0.00006 0.00005 -0.00001 2.06934 R21 2.06778 0.00002 -0.00003 0.00001 -0.00003 2.06775 R22 2.06949 0.00000 0.00005 0.00004 0.00009 2.06958 A1 2.19630 -0.00252 0.00003 -0.00001 0.00002 2.19631 A2 2.08614 0.00127 -0.00009 0.00006 -0.00003 2.08611 A3 2.00072 0.00125 0.00005 -0.00004 0.00001 2.00074 A4 2.15204 0.00001 -0.00075 0.00014 -0.00061 2.15143 A5 2.15244 -0.00001 0.00092 -0.00013 0.00080 2.15324 A6 1.97856 0.00000 -0.00016 -0.00001 -0.00017 1.97840 A7 2.11099 0.00004 0.00051 0.00009 0.00060 2.11160 A8 2.20911 -0.00008 -0.00054 -0.00026 -0.00080 2.20831 A9 1.96270 0.00003 0.00001 0.00017 0.00017 1.96287 A10 2.23473 -0.00231 -0.00007 -0.00025 -0.00031 2.23441 A11 1.99090 0.00117 0.00003 0.00011 0.00014 1.99104 A12 2.05754 0.00115 0.00004 0.00014 0.00018 2.05771 A13 2.22372 0.00000 0.00041 0.00004 0.00044 2.22416 A14 1.93955 -0.00008 -0.00067 -0.00020 -0.00087 1.93868 A15 2.11973 0.00008 0.00026 0.00016 0.00042 2.12015 A16 2.22965 0.00002 -0.00027 -0.00006 -0.00032 2.22933 A17 1.93347 0.00002 0.00065 -0.00011 0.00054 1.93401 A18 2.12000 -0.00004 -0.00039 0.00016 -0.00022 2.11978 A19 2.03320 0.00004 0.00008 0.00032 0.00040 2.03359 A20 2.03066 0.00002 0.00013 0.00048 0.00061 2.03127 A21 1.90550 -0.00005 -0.00021 -0.00088 -0.00109 1.90442 A22 1.91971 -0.00001 0.00024 0.00032 0.00056 1.92027 A23 1.79026 0.00003 0.00038 0.00055 0.00093 1.79119 A24 1.93122 0.00002 0.00016 0.00004 0.00019 1.93141 A25 1.95700 0.00000 -0.00031 0.00002 -0.00028 1.95671 A26 1.95485 0.00000 -0.00024 -0.00004 -0.00028 1.95458 A27 1.78937 0.00001 0.00004 0.00026 0.00030 1.78967 A28 1.90537 0.00000 -0.00019 -0.00036 -0.00055 1.90482 A29 1.91892 0.00001 0.00002 0.00031 0.00033 1.91925 A30 1.95755 -0.00002 0.00010 -0.00012 -0.00002 1.95753 A31 1.95508 0.00000 -0.00006 -0.00008 -0.00014 1.95494 A32 1.93208 0.00001 0.00008 0.00001 0.00008 1.93216 D1 -0.00712 0.00000 0.00019 -0.00041 -0.00022 -0.00734 D2 -3.12946 -0.00004 -0.00116 -0.00057 -0.00173 -3.13118 D3 3.12724 0.00000 -0.00076 -0.00008 -0.00084 3.12640 D4 0.00490 -0.00004 -0.00211 -0.00024 -0.00235 0.00255 D5 3.13177 0.00002 0.00522 0.00023 0.00545 3.13722 D6 -0.01688 0.00001 0.00483 0.00096 0.00579 -0.01109 D7 -0.00290 0.00002 0.00613 -0.00008 0.00605 0.00314 D8 3.13164 0.00001 0.00574 0.00064 0.00639 3.13803 D9 2.85400 0.00004 0.01773 -0.00048 0.01725 2.87124 D10 -0.30015 0.00003 0.01783 -0.00039 0.01743 -0.28272 D11 -0.27007 0.00001 0.01651 -0.00063 0.01588 -0.25419 D12 2.85897 -0.00001 0.01661 -0.00054 0.01607 2.87504 D13 3.13236 -0.00001 -0.00111 0.00079 -0.00032 3.13204 D14 -0.00195 0.00001 -0.00071 0.00004 -0.00067 -0.00262 D15 0.02290 0.00000 -0.00024 0.00070 0.00046 0.02336 D16 -3.11141 0.00001 0.00017 -0.00006 0.00011 -3.11130 D17 2.60762 0.00000 -0.00683 -0.00244 -0.00927 2.59836 D18 -0.55477 -0.00004 -0.00716 -0.00253 -0.00969 -0.56446 D19 -0.50416 0.00000 -0.00603 -0.00253 -0.00855 -0.51271 D20 2.61664 -0.00003 -0.00636 -0.00262 -0.00897 2.60766 D21 -3.13322 0.00002 0.00011 -0.00012 -0.00001 -3.13323 D22 -0.01100 -0.00001 -0.00020 -0.00020 -0.00040 -0.01140 D23 3.13753 0.00000 0.00048 -0.00023 0.00024 3.13777 D24 -0.01570 -0.00002 0.00057 -0.00015 0.00041 -0.01529 D25 3.02142 0.00000 -0.00152 -0.00508 -0.00661 3.01481 D26 -1.18315 -0.00001 -0.00147 -0.00524 -0.00671 -1.18987 D27 0.93950 0.00000 -0.00149 -0.00527 -0.00675 0.93275 D28 -1.18911 -0.00001 -0.00346 -0.00908 -0.01255 -1.20167 D29 0.93306 -0.00002 -0.00328 -0.00939 -0.01267 0.92040 D30 3.01556 0.00000 -0.00323 -0.00899 -0.01222 3.00333 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.043975 0.001800 NO RMS Displacement 0.010834 0.001200 NO Predicted change in Energy=-1.673751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073445 1.028986 -0.442871 2 6 0 1.044628 1.588128 -0.954108 3 6 0 -2.552760 1.146861 0.117596 4 6 0 -1.408157 1.664622 -0.377731 5 1 0 1.069128 2.591938 -1.387585 6 1 0 -3.482683 1.728226 0.115678 7 6 0 -2.719739 -0.183714 0.739571 8 6 0 2.348053 0.897884 -1.002908 9 8 0 -3.496393 -0.494711 1.612003 10 8 0 3.320624 1.198666 -1.655229 11 8 0 -1.863676 -1.107248 0.173723 12 8 0 2.356012 -0.196305 -0.159125 13 6 0 3.584933 -0.969895 -0.116710 14 1 0 3.717071 -1.485384 -1.072949 15 1 0 4.435843 -0.311246 0.088127 16 1 0 3.399832 -1.668332 0.705854 17 6 0 -1.937155 -2.463378 0.692380 18 1 0 -1.281434 -3.014667 0.010293 19 1 0 -1.565326 -2.474536 1.721412 20 1 0 -2.970219 -2.824472 0.650026 21 1 0 -0.030986 0.002104 -0.032225 22 1 0 -1.439194 2.686728 -0.785237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350590 0.000000 3 C 2.544606 3.779480 0.000000 4 C 1.479774 2.520757 1.350386 0.000000 5 H 2.154246 1.093680 4.179939 2.831371 0.000000 6 H 3.524744 4.654097 1.096698 2.133344 4.870809 7 C 3.141923 4.492041 1.478230 2.526848 5.156021 8 C 2.488872 1.475715 5.033437 3.884308 2.157185 9 O 4.273257 5.616406 2.412147 3.603122 6.274465 10 O 3.608090 2.413174 6.135327 4.920415 2.661217 11 O 2.854577 4.122534 2.357752 2.862667 4.972223 12 O 2.735710 2.352855 5.096735 4.204736 3.307489 13 C 4.181583 3.701063 6.496678 5.651527 4.542142 14 H 4.592066 4.074623 6.903397 6.055892 4.871874 15 H 4.734117 4.024204 7.139154 6.186552 4.684120 16 H 4.545189 4.348217 6.610954 5.949748 5.288153 17 C 4.118108 5.293076 3.707178 4.297134 6.238606 18 H 4.244493 5.246556 4.352711 4.697059 6.238046 19 H 4.380011 5.520463 4.081882 4.643677 6.501951 20 H 4.943163 6.177644 4.028553 4.862951 7.057314 21 H 1.106761 2.126567 2.773492 2.186308 3.123218 22 H 2.174993 2.721179 2.103884 1.100784 2.581373 6 7 8 9 10 6 H 0.000000 7 C 2.151010 0.000000 8 C 5.994847 5.467047 0.000000 9 O 2.679669 1.208738 6.552452 0.000000 10 O 7.049932 6.643194 1.209086 7.746874 0.000000 11 O 3.265650 1.380559 4.810787 2.260446 5.961482 12 O 6.153836 5.154712 1.381768 6.121812 2.261581 13 C 7.568689 6.410942 2.409111 7.304753 2.671995 14 H 7.973492 6.812642 2.749378 7.760442 2.774950 15 H 8.176996 7.186306 2.647871 8.079370 2.561804 16 H 7.697657 6.297172 3.257540 7.053822 3.714925 17 C 4.504529 2.410711 5.703954 2.674430 6.823934 18 H 5.229879 3.258045 5.432108 3.717754 6.457947 19 H 4.890588 2.746733 5.840348 2.767796 6.983311 20 H 4.612506 2.654121 6.698667 2.574887 7.815021 21 H 3.862070 2.803496 2.721116 3.867733 3.911419 22 H 2.430272 3.493462 4.194114 4.483345 5.062321 11 12 13 14 15 11 O 0.000000 12 O 4.329708 0.000000 13 C 5.458072 1.452751 0.000000 14 H 5.730786 2.085493 1.094341 0.000000 15 H 6.350188 2.097628 1.095365 1.800925 0.000000 16 H 5.320009 2.001153 1.094846 1.816108 1.815650 17 C 1.453785 4.929093 5.777419 6.003593 6.753658 18 H 2.000990 4.604658 5.280033 5.338274 6.324697 19 H 2.086583 4.909547 5.671667 6.057276 6.584943 20 H 2.097656 5.994224 6.855462 7.034320 7.841033 21 H 2.152168 2.398589 3.745236 4.164572 4.479424 22 H 3.936248 4.807025 6.249774 6.639004 6.653321 16 17 18 19 20 16 H 0.000000 17 C 5.395898 0.000000 18 H 4.920434 1.095049 0.000000 19 H 5.131678 1.094206 1.816663 0.000000 20 H 6.474360 1.095173 1.815883 1.801123 0.000000 21 H 3.886596 3.199552 3.265935 3.400469 4.134500 22 H 6.678778 5.380977 5.758790 5.739151 5.897232 21 22 21 H 0.000000 22 H 3.123666 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236058 0.989255 0.011865 2 6 0 -1.523487 1.393281 0.070008 3 6 0 2.252485 1.518466 -0.034065 4 6 0 0.950582 1.873329 0.017535 5 1 0 -1.820198 2.443917 0.135288 6 1 0 3.044865 2.276672 -0.031945 7 6 0 2.786337 0.143823 -0.136649 8 6 0 -2.667447 0.461038 0.073620 9 8 0 3.806970 -0.209414 -0.679401 10 8 0 -3.813811 0.697666 0.376516 11 8 0 1.965840 -0.757157 0.512167 12 8 0 -2.277591 -0.796096 -0.346985 13 6 0 -3.313239 -1.814177 -0.384819 14 1 0 -3.614004 -2.057623 0.638830 15 1 0 -4.170607 -1.455658 -0.964653 16 1 0 -2.807578 -2.651853 -0.876035 17 6 0 2.387155 -2.148435 0.494014 18 1 0 1.667637 -2.623585 1.169039 19 1 0 2.310874 -2.533059 -0.527520 20 1 0 3.414531 -2.232887 0.863840 21 1 0 -0.005496 -0.092049 -0.038554 22 1 0 0.710751 2.946652 0.064279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6446066 0.4263443 0.3504775 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 402.2602284313 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 -0.000056 -0.000251 Ang= 0.04 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) = -0.222788267041 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9943 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 -0.000339279 -0.000137125 0.000158552 2 6 -0.017851358 -0.001973047 0.005171116 3 6 0.017899831 0.002205062 -0.005327815 4 6 0.000117209 -0.000019632 -0.000032312 5 1 0.000030062 -0.000001630 0.000010125 6 1 0.000048227 -0.000023028 -0.000035879 7 6 0.000065793 -0.000102936 0.000069459 8 6 0.000010983 -0.000178035 0.000094421 9 8 0.000027277 0.000033025 -0.000050605 10 8 0.000102336 0.000022596 -0.000011173 11 8 -0.000028642 0.000001399 0.000008015 12 8 -0.000045092 0.000052285 -0.000001671 13 6 0.000075932 -0.000013773 -0.000036199 14 1 -0.000013748 0.000018503 0.000019637 15 1 -0.000010978 -0.000002063 -0.000016926 16 1 -0.000044499 0.000058426 -0.000033345 17 6 -0.000070737 0.000077012 -0.000016280 18 1 0.000016122 0.000009364 -0.000005139 19 1 0.000020353 -0.000009753 0.000008807 20 1 0.000013970 0.000002940 0.000001295 21 1 -0.000012375 -0.000062340 0.000025303 22 1 -0.000011384 0.000042749 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.017899831 RMS 0.003264249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014496756 RMS 0.001804446 Search for a local minimum. Step number 53 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -2.48D-06 DEPred=-1.67D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 5.0454D+00 1.4089D-01 Trust test= 1.48D+00 RLast= 4.70D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 0 ITU= 1 0 -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00007 0.00053 0.00107 0.00295 0.00979 Eigenvalues --- 0.01870 0.01927 0.01997 0.02071 0.02281 Eigenvalues --- 0.02650 0.03169 0.03544 0.04522 0.05138 Eigenvalues --- 0.10264 0.10314 0.10838 0.10879 0.12360 Eigenvalues --- 0.14194 0.14763 0.15536 0.15771 0.15986 Eigenvalues --- 0.16011 0.16065 0.16171 0.16937 0.17487 Eigenvalues --- 0.20211 0.20434 0.22743 0.24212 0.24565 Eigenvalues --- 0.25320 0.25984 0.27812 0.30750 0.31695 Eigenvalues --- 0.32157 0.33965 0.34128 0.34274 0.34305 Eigenvalues --- 0.34343 0.34413 0.34748 0.35631 0.38247 Eigenvalues --- 0.38605 0.38855 0.44901 0.49531 0.50853 Eigenvalues --- 0.53605 0.85121 0.98931 1.035091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.19D-05 Eigenvector: D28 D29 D30 D27 D26 1 0.50598 0.50542 0.49262 0.28163 0.28142 D25 D10 D12 D9 D11 1 0.27391 0.04830 0.04593 0.03834 0.03598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-9.02934664D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37703 1.82410 -6.22840 4.50694 -0.47967 Iteration 1 RMS(Cart)= 0.02009733 RMS(Int)= 0.00028433 Iteration 2 RMS(Cart)= 0.00031688 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55224 -0.00381 0.00012 0.00013 0.00027 2.55251 R2 2.79637 -0.00371 -0.00006 -0.00004 -0.00009 2.79628 R3 2.09147 0.00007 0.00016 -0.00004 0.00012 2.09160 R4 7.14218 -0.01450 0.00000 0.00000 0.00000 7.14218 R5 2.06676 0.00000 0.00012 -0.00004 0.00008 2.06683 R6 2.78870 0.00009 0.00001 -0.00030 -0.00029 2.78841 R7 2.55186 -0.00420 -0.00007 0.00015 0.00010 2.55196 R8 2.07246 -0.00005 0.00003 -0.00021 -0.00018 2.07227 R9 2.79345 -0.00001 -0.00006 0.00034 0.00028 2.79373 R10 2.08018 0.00004 0.00012 -0.00003 0.00009 2.08027 R11 2.28418 -0.00006 -0.00020 0.00006 -0.00014 2.28405 R12 2.60888 -0.00008 -0.00009 0.00001 -0.00008 2.60880 R13 2.28484 0.00009 0.00017 -0.00001 0.00016 2.28500 R14 2.61116 -0.00013 0.00035 -0.00041 -0.00006 2.61110 R15 2.74726 -0.00008 -0.00020 0.00014 -0.00006 2.74720 R16 2.74530 -0.00003 -0.00015 -0.00009 -0.00024 2.74506 R17 2.06801 -0.00003 0.00011 -0.00019 -0.00008 2.06793 R18 2.06994 -0.00001 0.00025 0.00013 0.00038 2.07032 R19 2.06896 -0.00005 0.00006 -0.00011 -0.00005 2.06891 R20 2.06934 0.00001 -0.00009 0.00010 0.00001 2.06936 R21 2.06775 0.00002 -0.00009 0.00002 -0.00007 2.06768 R22 2.06958 -0.00001 0.00013 0.00007 0.00020 2.06977 A1 2.19631 -0.00251 0.00011 -0.00015 -0.00003 2.19628 A2 2.08611 0.00127 -0.00028 0.00025 -0.00003 2.08608 A3 2.00074 0.00124 0.00015 -0.00010 0.00006 2.00079 A4 2.15143 0.00006 -0.00084 0.00041 -0.00043 2.15100 A5 2.15324 -0.00006 0.00078 -0.00031 0.00047 2.15371 A6 1.97840 0.00000 0.00008 -0.00010 -0.00002 1.97838 A7 2.11160 0.00001 0.00091 -0.00025 0.00066 2.11226 A8 2.20831 -0.00006 -0.00082 -0.00023 -0.00104 2.20727 A9 1.96287 0.00005 -0.00012 0.00048 0.00036 1.96323 A10 2.23441 -0.00229 -0.00017 -0.00017 -0.00034 2.23408 A11 1.99104 0.00116 0.00016 0.00002 0.00018 1.99122 A12 2.05771 0.00113 0.00000 0.00016 0.00016 2.05787 A13 2.22416 -0.00001 0.00059 -0.00013 0.00046 2.22462 A14 1.93868 -0.00003 -0.00111 0.00011 -0.00100 1.93768 A15 2.12015 0.00004 0.00051 0.00002 0.00052 2.12068 A16 2.22933 0.00003 -0.00034 0.00005 -0.00029 2.22904 A17 1.93401 0.00000 0.00084 -0.00037 0.00048 1.93449 A18 2.11978 -0.00003 -0.00051 0.00031 -0.00019 2.11958 A19 2.03359 -0.00004 0.00010 0.00043 0.00053 2.03413 A20 2.03127 -0.00014 0.00047 -0.00007 0.00040 2.03167 A21 1.90442 -0.00001 -0.00152 -0.00174 -0.00326 1.90115 A22 1.92027 0.00001 0.00149 0.00114 0.00263 1.92290 A23 1.79119 -0.00009 0.00072 0.00000 0.00073 1.79192 A24 1.93141 0.00001 0.00019 0.00018 0.00037 1.93178 A25 1.95671 0.00003 -0.00041 0.00019 -0.00022 1.95650 A26 1.95458 0.00004 -0.00044 0.00017 -0.00026 1.95432 A27 1.78967 -0.00003 0.00013 0.00027 0.00041 1.79008 A28 1.90482 0.00001 -0.00100 -0.00071 -0.00171 1.90311 A29 1.91925 0.00001 0.00068 0.00084 0.00152 1.92077 A30 1.95753 -0.00001 0.00007 -0.00028 -0.00021 1.95732 A31 1.95494 0.00001 -0.00007 -0.00012 -0.00019 1.95475 A32 1.93216 0.00001 0.00017 0.00002 0.00018 1.93235 D1 -0.00734 0.00001 -0.00015 0.00047 0.00032 -0.00702 D2 -3.13118 -0.00001 -0.00149 0.00028 -0.00121 -3.13239 D3 3.12640 0.00001 -0.00123 0.00064 -0.00059 3.12581 D4 0.00255 -0.00001 -0.00258 0.00046 -0.00212 0.00043 D5 3.13722 0.00001 0.00613 -0.00006 0.00607 -3.13990 D6 -0.01109 0.00000 0.00582 0.00048 0.00630 -0.00478 D7 0.00314 0.00001 0.00717 -0.00023 0.00694 0.01009 D8 3.13803 0.00000 0.00686 0.00032 0.00717 -3.13798 D9 2.87124 0.00003 0.01529 0.00224 0.01753 2.88877 D10 -0.28272 0.00001 0.01528 0.00160 0.01688 -0.26584 D11 -0.25419 0.00001 0.01407 0.00207 0.01614 -0.23805 D12 2.87504 -0.00001 0.01407 0.00142 0.01549 2.89053 D13 3.13204 0.00001 -0.00134 0.00136 0.00001 3.13205 D14 -0.00262 0.00002 -0.00102 0.00080 -0.00022 -0.00285 D15 0.02336 0.00001 -0.00015 0.00121 0.00107 0.02442 D16 -3.11130 0.00001 0.00018 0.00065 0.00083 -3.11047 D17 2.59836 0.00001 -0.01030 -0.00128 -0.01158 2.58678 D18 -0.56446 -0.00002 -0.01081 -0.00156 -0.01237 -0.57683 D19 -0.51271 0.00000 -0.00920 -0.00140 -0.01061 -0.52331 D20 2.60766 -0.00003 -0.00972 -0.00168 -0.01140 2.59626 D21 -3.13323 0.00002 -0.00054 -0.00025 -0.00080 -3.13403 D22 -0.01140 -0.00001 -0.00102 -0.00051 -0.00154 -0.01293 D23 3.13777 -0.00002 -0.00011 -0.00184 -0.00196 3.13581 D24 -0.01529 -0.00003 -0.00012 -0.00244 -0.00256 -0.01785 D25 3.01481 0.00000 -0.01326 -0.01247 -0.02574 2.98908 D26 -1.18987 -0.00002 -0.01356 -0.01297 -0.02652 -1.21639 D27 0.93275 0.00000 -0.01357 -0.01287 -0.02643 0.90631 D28 -1.20167 -0.00002 -0.02495 -0.02320 -0.04816 -1.24983 D29 0.92040 0.00000 -0.02478 -0.02337 -0.04814 0.87226 D30 3.00333 0.00000 -0.02418 -0.02264 -0.04682 2.95651 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.069120 0.001800 NO RMS Displacement 0.020094 0.001200 NO Predicted change in Energy=-2.017500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073646 1.030057 -0.443351 2 6 0 1.045978 1.592085 -0.948366 3 6 0 -2.554280 1.144531 0.111021 4 6 0 -1.409806 1.663097 -0.383900 5 1 0 1.070305 2.596745 -1.379982 6 1 0 -3.485867 1.723015 0.105037 7 6 0 -2.717661 -0.183859 0.738951 8 6 0 2.351415 0.905553 -0.990673 9 8 0 -3.487225 -0.491481 1.618731 10 8 0 3.331829 1.219106 -1.625157 11 8 0 -1.867584 -1.109546 0.167722 12 8 0 2.351524 -0.201611 -0.164006 13 6 0 3.580709 -0.974419 -0.119388 14 1 0 3.696186 -1.512577 -1.065191 15 1 0 4.436445 -0.313371 0.056657 16 1 0 3.407304 -1.652996 0.722097 17 6 0 -1.936108 -2.464209 0.690782 18 1 0 -1.309063 -3.022895 -0.011950 19 1 0 -1.528749 -2.475800 1.706231 20 1 0 -2.973031 -2.816901 0.685269 21 1 0 -0.031413 0.002297 -0.034707 22 1 0 -1.442305 2.683432 -0.795842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350731 0.000000 3 C 2.544402 3.779480 0.000000 4 C 1.479729 2.520821 1.350437 0.000000 5 H 2.154161 1.093721 4.179669 2.831047 0.000000 6 H 3.524794 4.654505 1.096600 2.133701 4.871076 7 C 3.140422 4.490657 1.478381 2.526366 5.154641 8 C 2.489173 1.475562 5.033556 3.884434 2.157067 9 O 4.268464 5.610808 2.412490 3.601168 6.269011 10 O 3.609663 2.412939 6.137276 4.921478 2.659416 11 O 2.858239 4.127143 2.357039 2.863809 4.976261 12 O 2.734317 2.353086 5.094571 4.203937 3.309217 13 C 4.180572 3.701217 6.494700 5.650814 4.543615 14 H 4.589478 4.083648 6.892897 6.051464 4.886806 15 H 4.732412 4.016976 7.141336 6.187016 4.675854 16 H 4.546873 4.347051 6.613627 5.951827 5.285887 17 C 4.118849 5.294636 3.706922 4.297277 6.240179 18 H 4.258965 5.265087 4.351222 4.701810 6.254059 19 H 4.362231 5.497617 4.086955 4.638239 6.481551 20 H 4.947656 6.185495 4.024681 4.863864 7.065506 21 H 1.106826 2.126727 2.773229 2.186358 3.123252 22 H 2.175115 2.721370 2.104069 1.100834 2.581074 6 7 8 9 10 6 H 0.000000 7 C 2.151314 0.000000 8 C 5.995222 5.465707 0.000000 9 O 2.682399 1.208665 6.546022 0.000000 10 O 7.051842 6.644822 1.209172 7.742636 0.000000 11 O 3.262847 1.380519 4.816893 2.260678 5.972515 12 O 6.152373 5.149008 1.381734 6.111723 2.261503 13 C 7.567233 6.405560 2.409273 7.294517 2.672233 14 H 7.963691 6.793958 2.767908 7.736114 2.812189 15 H 8.179990 7.187735 2.632494 8.078140 2.529261 16 H 7.700260 6.298718 3.254943 7.048943 3.710022 17 C 4.503076 2.411046 5.706614 2.675576 6.832389 18 H 5.222626 3.257012 5.457994 3.716391 6.491139 19 H 4.901446 2.757197 5.810552 2.789409 6.955264 20 H 4.605486 2.645941 6.709334 2.557992 7.834454 21 H 3.861820 2.801631 2.721693 3.862682 3.914275 22 H 2.431076 3.493348 4.194177 4.482402 5.062052 11 12 13 14 15 11 O 0.000000 12 O 4.328425 0.000000 13 C 5.457526 1.452625 0.000000 14 H 5.712972 2.082999 1.094300 0.000000 15 H 6.355078 2.099542 1.095564 1.801283 0.000000 16 H 5.331708 2.001592 1.094821 1.815921 1.815637 17 C 1.453753 4.922784 5.771578 5.975934 6.755564 18 H 2.001282 4.624139 5.302610 5.333188 6.352723 19 H 2.085298 4.870959 5.629706 5.992373 6.555969 20 H 2.098791 5.992653 6.855196 7.017394 7.846219 21 H 2.156085 2.395137 3.742802 4.153521 4.479927 22 H 3.936496 4.807892 6.250450 6.639513 6.653366 16 17 18 19 20 16 H 0.000000 17 C 5.404729 0.000000 18 H 4.965840 1.095056 0.000000 19 H 5.100014 1.094172 1.816513 0.000000 20 H 6.485730 1.095276 1.815857 1.801295 0.000000 21 H 3.890696 3.199664 3.284006 3.378438 4.137555 22 H 6.680378 5.380715 5.761459 5.734589 5.898345 21 22 21 H 0.000000 22 H 3.123848 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236291 0.989674 0.016685 2 6 0 -1.524179 1.393228 0.071098 3 6 0 2.251929 1.519670 -0.026312 4 6 0 0.949968 1.874129 0.027891 5 1 0 -1.821022 2.443842 0.136817 6 1 0 3.044698 2.277300 -0.019444 7 6 0 2.784423 0.145152 -0.139269 8 6 0 -2.668203 0.461305 0.067785 9 8 0 3.798910 -0.206932 -0.693998 10 8 0 -3.818867 0.701668 0.351150 11 8 0 1.970504 -0.756676 0.516531 12 8 0 -2.273284 -0.800319 -0.334127 13 6 0 -3.308030 -1.819060 -0.373977 14 1 0 -3.584357 -2.084637 0.651013 15 1 0 -4.179455 -1.451077 -0.926670 16 1 0 -2.811953 -2.644981 -0.893971 17 6 0 2.389053 -2.148614 0.489592 18 1 0 1.694191 -2.619945 1.192557 19 1 0 2.273684 -2.536439 -0.527017 20 1 0 3.429372 -2.234435 0.821256 21 1 0 -0.005198 -0.091577 -0.033873 22 1 0 0.709916 2.947111 0.081929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6428483 0.4267440 0.3505559 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 402.2727594217 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000201 -0.000288 Ang= -0.04 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) = -0.222790212283 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9943 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 -0.000213406 -0.000146880 0.000083786 2 6 -0.018040255 -0.002021467 0.005174023 3 6 0.018001939 0.002227130 -0.005249052 4 6 0.000013859 -0.000002490 0.000003157 5 1 0.000044686 -0.000003971 0.000015198 6 1 0.000051160 -0.000012468 -0.000053606 7 6 0.000086066 -0.000072550 -0.000012045 8 6 0.000091480 -0.000161788 0.000043929 9 8 0.000010019 0.000020282 -0.000026291 10 8 0.000055784 0.000023089 -0.000013986 11 8 -0.000020101 -0.000001003 0.000015973 12 8 -0.000105424 0.000083345 0.000025531 13 6 0.000125654 -0.000076838 -0.000038175 14 1 0.000001865 0.000027965 0.000029135 15 1 -0.000005495 -0.000008272 -0.000020014 16 1 -0.000044087 0.000044275 -0.000023846 17 6 -0.000079179 0.000071388 0.000002868 18 1 0.000019708 0.000016484 -0.000009918 19 1 0.000013741 -0.000008023 0.000004451 20 1 0.000019174 0.000009744 0.000001957 21 1 -0.000015146 -0.000014780 0.000031236 22 1 -0.000012044 0.000006826 0.000015689 ------------------------------------------------------------------- Cartesian Forces: Max 0.018040255 RMS 0.003287005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014547650 RMS 0.001810515 Search for a local minimum. Step number 54 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.95D-06 DEPred=-2.02D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D+00 3.1095D-01 Trust test= 9.64D-01 RLast= 1.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 1 ITU= 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00010 0.00045 0.00102 0.00297 0.00979 Eigenvalues --- 0.01866 0.01910 0.01995 0.02071 0.02252 Eigenvalues --- 0.02658 0.03159 0.03551 0.04522 0.05109 Eigenvalues --- 0.10253 0.10313 0.10819 0.10873 0.12382 Eigenvalues --- 0.14009 0.14697 0.15535 0.15679 0.15988 Eigenvalues --- 0.16007 0.16050 0.16166 0.16787 0.17328 Eigenvalues --- 0.20211 0.20279 0.22828 0.24245 0.24641 Eigenvalues --- 0.25302 0.25993 0.27726 0.30731 0.31497 Eigenvalues --- 0.32079 0.33994 0.34133 0.34273 0.34299 Eigenvalues --- 0.34345 0.34433 0.34686 0.35711 0.38176 Eigenvalues --- 0.38581 0.39123 0.44789 0.49402 0.50716 Eigenvalues --- 0.53000 0.79951 0.98957 1.022281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-8.94636627D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50073 -1.14008 0.73813 -0.69082 0.59204 Iteration 1 RMS(Cart)= 0.00386872 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55251 -0.00390 0.00019 0.00008 0.00027 2.55279 R2 2.79628 -0.00366 -0.00008 -0.00007 -0.00014 2.79614 R3 2.09160 0.00002 -0.00002 0.00007 0.00006 2.09166 R4 7.14218 -0.01455 0.00000 0.00000 0.00000 7.14218 R5 2.06683 -0.00001 -0.00015 0.00000 -0.00015 2.06669 R6 2.78841 0.00014 0.00007 0.00034 0.00041 2.78882 R7 2.55196 -0.00426 -0.00002 0.00001 -0.00001 2.55195 R8 2.07227 -0.00005 -0.00015 -0.00001 -0.00017 2.07211 R9 2.79373 -0.00005 0.00013 -0.00023 -0.00010 2.79364 R10 2.08027 0.00000 0.00002 0.00000 0.00002 2.08030 R11 2.28405 -0.00003 -0.00005 0.00001 -0.00004 2.28401 R12 2.60880 -0.00009 -0.00011 -0.00006 -0.00016 2.60864 R13 2.28500 0.00006 0.00006 0.00003 0.00009 2.28509 R14 2.61110 -0.00007 -0.00016 0.00006 -0.00010 2.61100 R15 2.74720 -0.00008 -0.00016 -0.00004 -0.00020 2.74700 R16 2.74506 0.00007 0.00003 0.00032 0.00035 2.74541 R17 2.06793 -0.00004 -0.00004 -0.00009 -0.00013 2.06780 R18 2.07032 -0.00001 -0.00001 0.00006 0.00004 2.07036 R19 2.06891 -0.00004 -0.00010 0.00002 -0.00008 2.06883 R20 2.06936 0.00001 0.00004 0.00002 0.00006 2.06942 R21 2.06768 0.00001 0.00004 -0.00002 0.00003 2.06771 R22 2.06977 -0.00002 -0.00002 -0.00001 -0.00003 2.06974 A1 2.19628 -0.00248 -0.00005 0.00003 -0.00002 2.19626 A2 2.08608 0.00126 0.00002 0.00000 0.00001 2.08609 A3 2.00079 0.00122 0.00004 -0.00003 0.00001 2.00080 A4 2.15100 0.00007 0.00021 0.00023 0.00044 2.15144 A5 2.15371 -0.00006 -0.00029 -0.00015 -0.00044 2.15327 A6 1.97838 -0.00001 0.00008 -0.00008 0.00000 1.97838 A7 2.11226 -0.00002 0.00006 -0.00013 -0.00007 2.11218 A8 2.20727 -0.00005 -0.00027 0.00007 -0.00020 2.20707 A9 1.96323 0.00006 0.00021 0.00008 0.00029 1.96352 A10 2.23408 -0.00227 -0.00006 -0.00009 -0.00015 2.23393 A11 1.99122 0.00115 0.00008 0.00011 0.00019 1.99141 A12 2.05787 0.00112 -0.00002 -0.00002 -0.00004 2.05783 A13 2.22462 -0.00001 0.00002 -0.00010 -0.00008 2.22454 A14 1.93768 -0.00001 -0.00014 0.00005 -0.00009 1.93759 A15 2.12068 0.00002 0.00012 0.00004 0.00016 2.12084 A16 2.22904 0.00001 -0.00005 -0.00003 -0.00008 2.22895 A17 1.93449 -0.00002 0.00013 -0.00009 0.00004 1.93453 A18 2.11958 0.00000 -0.00008 0.00012 0.00004 2.11963 A19 2.03413 -0.00007 -0.00001 -0.00005 -0.00005 2.03407 A20 2.03167 -0.00006 -0.00027 0.00038 0.00011 2.03178 A21 1.90115 0.00001 -0.00006 -0.00058 -0.00064 1.90051 A22 1.92290 0.00002 0.00004 0.00050 0.00054 1.92344 A23 1.79192 -0.00008 -0.00029 0.00013 -0.00016 1.79176 A24 1.93178 -0.00001 0.00005 -0.00008 -0.00003 1.93175 A25 1.95650 0.00003 0.00010 0.00002 0.00012 1.95662 A26 1.95432 0.00003 0.00013 0.00001 0.00015 1.95447 A27 1.79008 -0.00004 -0.00005 -0.00004 -0.00008 1.79000 A28 1.90311 0.00001 0.00006 -0.00029 -0.00024 1.90288 A29 1.92077 0.00001 0.00009 0.00025 0.00034 1.92111 A30 1.95732 -0.00001 -0.00016 -0.00003 -0.00019 1.95713 A31 1.95475 0.00002 0.00001 0.00006 0.00007 1.95482 A32 1.93235 0.00001 0.00005 0.00004 0.00009 1.93244 D1 -0.00702 0.00002 0.00062 -0.00010 0.00053 -0.00649 D2 -3.13239 0.00000 0.00041 -0.00037 0.00003 -3.13236 D3 3.12581 0.00002 0.00035 0.00016 0.00051 3.12632 D4 0.00043 0.00000 0.00013 -0.00011 0.00002 0.00045 D5 -3.13990 0.00000 0.00081 -0.00175 -0.00094 -3.14084 D6 -0.00478 0.00000 0.00066 -0.00152 -0.00085 -0.00564 D7 0.01009 -0.00001 0.00108 -0.00200 -0.00092 0.00916 D8 -3.13798 0.00000 0.00093 -0.00177 -0.00084 -3.13882 D9 2.88877 0.00001 0.00214 0.00093 0.00307 2.89184 D10 -0.26584 0.00001 0.00201 0.00095 0.00296 -0.26288 D11 -0.23805 0.00000 0.00194 0.00068 0.00262 -0.23543 D12 2.89053 -0.00001 0.00181 0.00069 0.00251 2.89303 D13 3.13205 0.00003 0.00043 0.00052 0.00095 3.13301 D14 -0.00285 0.00003 0.00058 0.00028 0.00086 -0.00198 D15 0.02442 0.00001 0.00055 -0.00003 0.00052 0.02494 D16 -3.11047 0.00001 0.00071 -0.00028 0.00043 -3.11004 D17 2.58678 0.00001 -0.00291 0.00192 -0.00099 2.58578 D18 -0.57683 0.00000 -0.00301 0.00180 -0.00122 -0.57805 D19 -0.52331 0.00000 -0.00280 0.00141 -0.00139 -0.52471 D20 2.59626 -0.00001 -0.00290 0.00128 -0.00161 2.59465 D21 -3.13403 0.00001 0.00017 -0.00017 0.00000 -3.13403 D22 -0.01293 0.00000 0.00008 -0.00029 -0.00021 -0.01315 D23 3.13581 -0.00002 -0.00067 -0.00073 -0.00141 3.13441 D24 -0.01785 -0.00003 -0.00079 -0.00072 -0.00151 -0.01936 D25 2.98908 0.00001 -0.00039 -0.00432 -0.00471 2.98436 D26 -1.21639 -0.00001 -0.00058 -0.00450 -0.00508 -1.22147 D27 0.90631 0.00000 -0.00042 -0.00449 -0.00491 0.90140 D28 -1.24983 -0.00001 -0.00082 -0.00821 -0.00903 -1.25885 D29 0.87226 0.00000 -0.00078 -0.00836 -0.00913 0.86312 D30 2.95651 0.00000 -0.00075 -0.00804 -0.00879 2.94772 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014744 0.001800 NO RMS Displacement 0.003868 0.001200 NO Predicted change in Energy=-2.414010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073678 1.030971 -0.442543 2 6 0 1.045942 1.593237 -0.947689 3 6 0 -2.554622 1.144056 0.109970 4 6 0 -1.410119 1.663339 -0.384119 5 1 0 1.070456 2.597607 -1.379771 6 1 0 -3.486643 1.721652 0.102501 7 6 0 -2.717210 -0.184218 0.738228 8 6 0 2.351681 0.906734 -0.988719 9 8 0 -3.486562 -0.491958 1.618122 10 8 0 3.333293 1.221564 -1.620805 11 8 0 -1.866860 -1.109498 0.166949 12 8 0 2.350339 -0.201806 -0.163989 13 6 0 3.578990 -0.975830 -0.119697 14 1 0 3.689455 -1.519427 -1.062906 15 1 0 4.436556 -0.315163 0.048855 16 1 0 3.407961 -1.649260 0.726340 17 6 0 -1.934571 -2.463990 0.690269 18 1 0 -1.311450 -3.023362 -0.015453 19 1 0 -1.522096 -2.475908 1.703664 20 1 0 -2.971833 -2.815678 0.689917 21 1 0 -0.031055 0.003545 -0.033016 22 1 0 -1.443015 2.683648 -0.796123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350876 0.000000 3 C 2.544237 3.779480 0.000000 4 C 1.479654 2.520865 1.350431 0.000000 5 H 2.154481 1.093643 4.180111 2.831507 0.000000 6 H 3.524548 4.654430 1.096511 2.133577 4.871507 7 C 3.139931 4.490320 1.478329 2.526186 5.154696 8 C 2.489199 1.475779 5.033413 3.884473 2.157200 9 O 4.267719 5.610260 2.412380 3.600818 6.268906 10 O 3.609997 2.413131 6.137519 4.921841 2.659328 11 O 2.858074 4.126937 2.356856 2.863723 4.976223 12 O 2.733714 2.353256 5.093627 4.203364 3.309523 13 C 4.180127 3.701622 6.493678 5.650340 4.544226 14 H 4.588088 4.085354 6.888997 6.049496 4.889738 15 H 4.732416 4.016385 7.142102 6.187532 4.675023 16 H 4.546618 4.346871 6.613238 5.951498 5.285406 17 C 4.118366 5.294096 3.706644 4.296999 6.239793 18 H 4.260529 5.266816 4.350699 4.702214 6.255409 19 H 4.359165 5.493854 4.087800 4.637320 6.478383 20 H 4.947572 6.185693 4.023667 4.863547 7.065929 21 H 1.106857 2.126892 2.773013 2.186323 3.123497 22 H 2.175187 2.721557 2.104048 1.100845 2.581779 6 7 8 9 10 6 H 0.000000 7 C 2.151399 0.000000 8 C 5.995071 5.464996 0.000000 9 O 2.682755 1.208644 6.545001 0.000000 10 O 7.052049 6.644535 1.209220 7.741914 0.000000 11 O 3.262401 1.380434 4.816311 2.260685 5.972563 12 O 6.151509 5.147267 1.381682 6.109789 2.261524 13 C 7.566303 6.403500 2.409468 7.292200 2.672495 14 H 7.959846 6.787652 2.771535 7.729090 2.819776 15 H 8.180989 7.188098 2.629886 8.078964 2.523188 16 H 7.699856 6.297953 3.254268 7.047629 3.708947 17 C 4.502665 2.410847 5.705500 2.675537 6.831893 18 H 5.221162 3.256521 5.459985 3.715870 6.493858 19 H 4.903333 2.759023 5.804941 2.793297 6.949690 20 H 4.604069 2.644191 6.709245 2.554640 7.835392 21 H 3.861521 2.800983 2.721497 3.861646 3.914522 22 H 2.430921 3.493202 4.194547 4.482090 5.062698 11 12 13 14 15 11 O 0.000000 12 O 4.326453 0.000000 13 C 5.455026 1.452811 0.000000 14 H 5.705543 2.082645 1.094231 0.000000 15 H 6.354366 2.100108 1.095587 1.801229 0.000000 16 H 5.331792 2.001592 1.094777 1.815901 1.815711 17 C 1.453649 4.920131 5.768017 5.966195 6.754267 18 H 2.001156 4.625142 5.302797 5.326164 6.354373 19 H 2.085050 4.863684 5.621028 5.977376 6.550782 20 H 2.098930 5.990575 6.852283 7.008952 7.845238 21 H 2.156162 2.393817 3.741539 4.149977 4.479713 22 H 3.936382 4.807803 6.250589 6.639221 6.654037 16 17 18 19 20 16 H 0.000000 17 C 5.404418 0.000000 18 H 4.971042 1.095089 0.000000 19 H 5.093523 1.094188 1.816436 0.000000 20 H 6.485648 1.095261 1.815916 1.801350 0.000000 21 H 3.890401 3.199257 3.286623 3.374455 4.137490 22 H 6.680116 5.380442 5.761659 5.733777 5.898150 21 22 21 H 0.000000 22 H 3.123926 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236169 0.990182 0.016385 2 6 0 -1.524133 1.393896 0.071421 3 6 0 2.252021 1.519643 -0.025090 4 6 0 0.950138 1.874433 0.028675 5 1 0 -1.821275 2.444287 0.138060 6 1 0 3.044904 2.277007 -0.016514 7 6 0 2.783878 0.145027 -0.139166 8 6 0 -2.668051 0.461504 0.066968 9 8 0 3.798040 -0.207009 -0.694472 10 8 0 -3.819335 0.701950 0.347939 11 8 0 1.969910 -0.756728 0.516495 12 8 0 -2.272111 -0.800377 -0.332945 13 6 0 -3.306192 -1.820089 -0.371944 14 1 0 -3.575825 -2.090629 0.653458 15 1 0 -4.181506 -1.450690 -0.917546 16 1 0 -2.812111 -2.642836 -0.898735 17 6 0 2.387807 -2.148733 0.488511 18 1 0 1.696268 -2.619225 1.195357 19 1 0 2.266745 -2.537173 -0.527218 20 1 0 3.429783 -2.235010 0.814760 21 1 0 -0.005215 -0.091063 -0.035596 22 1 0 0.710402 2.947468 0.083280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6425902 0.4269493 0.3506443 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 402.2915581932 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000008 -0.000009 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) = -0.222790614441 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9943 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 -0.000047047 -0.000049560 0.000012774 2 6 -0.018022873 -0.002215248 0.005279499 3 6 0.018029227 0.002258239 -0.005280414 4 6 -0.000000055 0.000020748 -0.000006220 5 1 0.000021174 -0.000003574 0.000003341 6 1 0.000014298 0.000004681 -0.000021688 7 6 0.000037588 -0.000022471 -0.000016523 8 6 0.000039627 -0.000063504 0.000006138 9 8 -0.000012254 -0.000004725 0.000012998 10 8 -0.000012211 0.000002835 0.000016162 11 8 -0.000002206 0.000007261 -0.000000788 12 8 -0.000019021 0.000031550 0.000005276 13 6 0.000033888 -0.000005235 -0.000027182 14 1 -0.000005259 0.000016784 0.000012107 15 1 -0.000013517 0.000000487 -0.000009508 16 1 -0.000025837 0.000024430 -0.000010048 17 6 -0.000023473 0.000001287 0.000007458 18 1 0.000007696 0.000003140 -0.000003810 19 1 0.000002348 -0.000004290 0.000000793 20 1 0.000006538 0.000001319 0.000002664 21 1 -0.000007091 0.000000028 0.000010393 22 1 -0.000001540 -0.000004181 0.000006576 ------------------------------------------------------------------- Cartesian Forces: Max 0.018029227 RMS 0.003292925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014563050 RMS 0.001811945 Search for a local minimum. Step number 55 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -4.02D-07 DEPred=-2.41D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.91D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 -1 ITU= 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00011 0.00048 0.00100 0.00295 0.00979 Eigenvalues --- 0.01833 0.01868 0.01978 0.02064 0.02189 Eigenvalues --- 0.02423 0.03159 0.03446 0.04536 0.05138 Eigenvalues --- 0.10102 0.10317 0.10736 0.10877 0.12403 Eigenvalues --- 0.14032 0.14304 0.15031 0.15557 0.15984 Eigenvalues --- 0.15996 0.16044 0.16197 0.16594 0.17366 Eigenvalues --- 0.19453 0.20325 0.22251 0.24230 0.24769 Eigenvalues --- 0.25369 0.26080 0.27364 0.30272 0.31317 Eigenvalues --- 0.32109 0.33878 0.34056 0.34246 0.34280 Eigenvalues --- 0.34333 0.34349 0.34497 0.36108 0.38501 Eigenvalues --- 0.38583 0.39094 0.44723 0.47880 0.51216 Eigenvalues --- 0.52854 0.72452 0.99231 1.020061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-8.76582363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04800 0.24901 -0.64655 0.26969 0.07985 Iteration 1 RMS(Cart)= 0.00262199 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55279 -0.00407 0.00009 0.00001 0.00009 2.55288 R2 2.79614 -0.00360 -0.00004 0.00003 -0.00001 2.79613 R3 2.09166 0.00000 -0.00001 0.00000 -0.00001 2.09165 R4 7.14218 -0.01456 0.00000 0.00000 0.00000 7.14218 R5 2.06669 0.00000 -0.00008 0.00003 -0.00005 2.06664 R6 2.78882 -0.00001 0.00004 -0.00001 0.00002 2.78884 R7 2.55195 -0.00419 0.00000 0.00002 0.00002 2.55196 R8 2.07211 -0.00001 -0.00008 0.00001 -0.00007 2.07204 R9 2.79364 0.00002 0.00007 -0.00001 0.00006 2.79369 R10 2.08030 -0.00001 0.00000 -0.00002 -0.00002 2.08027 R11 2.28401 0.00002 -0.00001 0.00003 0.00002 2.28403 R12 2.60864 -0.00001 -0.00005 0.00001 -0.00004 2.60860 R13 2.28509 -0.00002 0.00002 -0.00002 0.00000 2.28510 R14 2.61100 -0.00007 -0.00011 -0.00003 -0.00014 2.61086 R15 2.74700 0.00000 -0.00007 0.00007 0.00000 2.74700 R16 2.74541 -0.00003 0.00002 0.00001 0.00003 2.74545 R17 2.06780 -0.00002 -0.00005 -0.00004 -0.00009 2.06771 R18 2.07036 -0.00001 0.00002 -0.00001 0.00001 2.07037 R19 2.06883 -0.00002 -0.00005 0.00001 -0.00005 2.06878 R20 2.06942 0.00001 0.00002 0.00001 0.00004 2.06946 R21 2.06771 0.00000 0.00001 -0.00001 0.00001 2.06772 R22 2.06974 -0.00001 0.00000 -0.00001 -0.00001 2.06974 A1 2.19626 -0.00247 -0.00003 -0.00001 -0.00004 2.19622 A2 2.08609 0.00124 0.00002 0.00005 0.00006 2.08616 A3 2.00080 0.00122 0.00001 -0.00003 -0.00002 2.00078 A4 2.15144 0.00002 0.00016 0.00003 0.00020 2.15164 A5 2.15327 -0.00001 -0.00021 0.00011 -0.00010 2.15317 A6 1.97838 -0.00002 0.00005 -0.00015 -0.00010 1.97828 A7 2.11218 -0.00001 -0.00002 -0.00007 -0.00010 2.11209 A8 2.20707 -0.00001 -0.00009 0.00000 -0.00009 2.20697 A9 1.96352 0.00003 0.00011 0.00008 0.00019 1.96371 A10 2.23393 -0.00222 -0.00002 -0.00006 -0.00009 2.23384 A11 1.99141 0.00111 0.00004 0.00002 0.00006 1.99147 A12 2.05783 0.00111 -0.00001 0.00004 0.00003 2.05786 A13 2.22454 0.00000 -0.00003 -0.00003 -0.00005 2.22449 A14 1.93759 0.00001 -0.00001 0.00004 0.00003 1.93762 A15 2.12084 0.00000 0.00004 -0.00002 0.00002 2.12086 A16 2.22895 0.00000 0.00000 -0.00004 -0.00004 2.22891 A17 1.93453 -0.00001 -0.00001 -0.00002 -0.00003 1.93450 A18 2.11963 0.00001 0.00001 0.00006 0.00007 2.11970 A19 2.03407 -0.00001 0.00001 0.00003 0.00004 2.03411 A20 2.03178 -0.00007 -0.00013 0.00002 -0.00010 2.03168 A21 1.90051 0.00000 -0.00030 -0.00013 -0.00043 1.90008 A22 1.92344 -0.00001 0.00027 -0.00001 0.00026 1.92370 A23 1.79176 -0.00005 -0.00016 0.00001 -0.00015 1.79161 A24 1.93175 0.00001 0.00003 0.00000 0.00003 1.93178 A25 1.95662 0.00002 0.00007 0.00006 0.00013 1.95675 A26 1.95447 0.00002 0.00007 0.00005 0.00013 1.95460 A27 1.79000 -0.00001 -0.00001 0.00000 -0.00001 1.78999 A28 1.90288 0.00001 -0.00012 -0.00005 -0.00016 1.90272 A29 1.92111 0.00000 0.00019 0.00003 0.00022 1.92133 A30 1.95713 0.00000 -0.00009 0.00000 -0.00009 1.95704 A31 1.95482 0.00000 0.00000 0.00002 0.00002 1.95485 A32 1.93244 0.00000 0.00003 -0.00001 0.00002 1.93245 D1 -0.00649 0.00001 0.00031 -0.00005 0.00025 -0.00624 D2 -3.13236 0.00000 0.00029 -0.00008 0.00020 -3.13216 D3 3.12632 0.00000 0.00024 0.00007 0.00031 3.12663 D4 0.00045 0.00000 0.00022 0.00004 0.00026 0.00071 D5 -3.14084 0.00000 -0.00001 0.00024 0.00024 -3.14060 D6 -0.00564 0.00000 -0.00005 0.00037 0.00033 -0.00531 D7 0.00916 0.00000 0.00006 0.00012 0.00018 0.00935 D8 -3.13882 0.00000 0.00002 0.00025 0.00027 -3.13855 D9 2.89184 0.00000 -0.00007 -0.00014 -0.00021 2.89163 D10 -0.26288 0.00000 -0.00024 -0.00024 -0.00048 -0.26336 D11 -0.23543 0.00000 -0.00009 -0.00017 -0.00026 -0.23569 D12 2.89303 0.00000 -0.00026 -0.00027 -0.00053 2.89251 D13 3.13301 0.00001 0.00031 0.00024 0.00054 3.13355 D14 -0.00198 0.00001 0.00035 0.00010 0.00045 -0.00153 D15 0.02494 0.00000 0.00030 0.00003 0.00034 0.02528 D16 -3.11004 0.00000 0.00034 -0.00010 0.00024 -3.10980 D17 2.58578 0.00000 -0.00082 0.00022 -0.00061 2.58518 D18 -0.57805 0.00000 -0.00090 0.00023 -0.00067 -0.57872 D19 -0.52471 0.00000 -0.00083 0.00003 -0.00079 -0.52550 D20 2.59465 0.00000 -0.00090 0.00004 -0.00086 2.59379 D21 -3.13403 0.00000 -0.00003 -0.00002 -0.00005 -3.13408 D22 -0.01315 0.00000 -0.00010 -0.00001 -0.00011 -0.01326 D23 3.13441 0.00000 -0.00061 -0.00007 -0.00068 3.13373 D24 -0.01936 -0.00001 -0.00076 -0.00016 -0.00093 -0.02029 D25 2.98436 0.00000 -0.00255 -0.00045 -0.00299 2.98137 D26 -1.22147 0.00000 -0.00271 -0.00046 -0.00318 -1.22465 D27 0.90140 0.00000 -0.00263 -0.00049 -0.00312 0.89829 D28 -1.25885 0.00000 -0.00475 -0.00092 -0.00567 -1.26452 D29 0.86312 0.00000 -0.00474 -0.00100 -0.00574 0.85739 D30 2.94772 0.00000 -0.00461 -0.00094 -0.00555 2.94217 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011490 0.001800 NO RMS Displacement 0.002622 0.001200 NO Predicted change in Energy=-7.019818D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073690 1.031128 -0.442337 2 6 0 1.046123 1.593698 -0.946852 3 6 0 -2.554751 1.143889 0.109483 4 6 0 -1.410177 1.663415 -0.384209 5 1 0 1.070985 2.598279 -1.378358 6 1 0 -3.486879 1.721238 0.101365 7 6 0 -2.717122 -0.184414 0.737804 8 6 0 2.351828 0.907099 -0.987812 9 8 0 -3.486317 -0.492142 1.617854 10 8 0 3.333594 1.222113 -1.619572 11 8 0 -1.866892 -1.109669 0.166362 12 8 0 2.350273 -0.201467 -0.163237 13 6 0 3.578633 -0.976024 -0.119630 14 1 0 3.685080 -1.523862 -1.060790 15 1 0 4.437353 -0.315306 0.042775 16 1 0 3.409975 -1.645412 0.730050 17 6 0 -1.934351 -2.464148 0.689749 18 1 0 -1.313945 -3.024070 -0.017957 19 1 0 -1.518578 -2.476448 1.701793 20 1 0 -2.971901 -2.814964 0.692754 21 1 0 -0.031201 0.003576 -0.033129 22 1 0 -1.443082 2.683749 -0.796118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350926 0.000000 3 C 2.544187 3.779480 0.000000 4 C 1.479650 2.520880 1.350441 0.000000 5 H 2.154618 1.093617 4.180297 2.831690 0.000000 6 H 3.524447 4.654367 1.096476 2.133499 4.871643 7 C 3.139747 4.490186 1.478358 2.526162 5.154734 8 C 2.489189 1.475792 5.033353 3.884460 2.157121 9 O 4.267408 5.609943 2.412384 3.600701 6.268732 10 O 3.609977 2.413120 6.137455 4.921811 2.659213 11 O 2.858164 4.127117 2.356886 2.863864 4.976561 12 O 2.733639 2.353184 5.093488 4.203284 3.309331 13 C 4.179983 3.701537 6.493453 5.650209 4.544044 14 H 4.586807 4.086105 6.886358 6.047986 4.891460 15 H 4.732624 4.015482 7.143054 6.187993 4.673439 16 H 4.546898 4.346450 6.613869 5.951788 5.284427 17 C 4.118329 5.294129 3.706688 4.297083 6.239974 18 H 4.261802 5.268448 4.350601 4.702757 6.256947 19 H 4.357532 5.491730 4.088514 4.636984 6.476575 20 H 4.947776 6.186204 4.023275 4.863612 7.066657 21 H 1.106851 2.126971 2.772897 2.186298 3.123610 22 H 2.175214 2.721594 2.104065 1.100833 2.582023 6 7 8 9 10 6 H 0.000000 7 C 2.151532 0.000000 8 C 5.994966 5.464742 0.000000 9 O 2.683056 1.208654 6.544564 0.000000 10 O 7.051921 6.644299 1.209222 7.741498 0.000000 11 O 3.262302 1.380411 4.816334 2.260687 5.972589 12 O 6.151353 5.146908 1.381610 6.109219 2.261507 13 C 7.566077 6.402998 2.409345 7.291538 2.672391 14 H 7.957277 6.783602 2.773528 7.724540 2.824209 15 H 8.181956 7.189348 2.627889 8.080638 2.518996 16 H 7.700401 6.298881 3.253619 7.048197 3.707999 17 C 4.502665 2.410856 5.705335 2.675591 6.831744 18 H 5.220520 3.256336 5.461922 3.715607 6.495756 19 H 4.904706 2.760290 5.801931 2.795803 6.946538 20 H 4.603485 2.643243 6.709705 2.552633 7.836077 21 H 3.861368 2.800688 2.721507 3.861258 3.914521 22 H 2.430845 3.493202 4.194589 4.482004 5.062715 11 12 13 14 15 11 O 0.000000 12 O 4.326424 0.000000 13 C 5.454668 1.452828 0.000000 14 H 5.701039 2.082316 1.094185 0.000000 15 H 6.355297 2.100311 1.095593 1.801216 0.000000 16 H 5.333863 2.001477 1.094752 1.815921 1.815774 17 C 1.453650 4.919889 5.767375 5.960413 6.755347 18 H 2.001163 4.627600 5.304918 5.322440 6.357556 19 H 2.084935 4.860235 5.616976 5.968027 6.549504 20 H 2.099086 5.990711 6.852092 7.004088 7.846516 21 H 2.156125 2.393823 3.741390 4.147275 4.480561 22 H 3.936497 4.807760 6.250536 6.638681 6.654141 16 17 18 19 20 16 H 0.000000 17 C 5.406827 0.000000 18 H 4.977513 1.095109 0.000000 19 H 5.091713 1.094190 1.816398 0.000000 20 H 6.488265 1.095258 1.815944 1.801360 0.000000 21 H 3.891439 3.199093 3.288206 3.372353 4.137486 22 H 6.680044 5.380520 5.762066 5.733489 5.898294 21 22 21 H 0.000000 22 H 3.123922 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236136 0.990249 0.016489 2 6 0 -1.524163 1.393982 0.071137 3 6 0 2.252010 1.519704 -0.024647 4 6 0 0.950127 1.874549 0.028985 5 1 0 -1.821533 2.444309 0.137335 6 1 0 3.044842 2.277063 -0.015413 7 6 0 2.783696 0.145026 -0.139149 8 6 0 -2.667991 0.461458 0.066744 9 8 0 3.797643 -0.206961 -0.694902 10 8 0 -3.819311 0.701873 0.347601 11 8 0 1.969956 -0.756762 0.516702 12 8 0 -2.271932 -0.800279 -0.333259 13 6 0 -3.305815 -1.820252 -0.371344 14 1 0 -3.570190 -2.094550 0.654378 15 1 0 -4.183990 -1.449305 -0.911281 16 1 0 -2.813748 -2.640696 -0.903533 17 6 0 2.387662 -2.148815 0.488291 18 1 0 1.698424 -2.618770 1.197766 19 1 0 2.262966 -2.537843 -0.526776 20 1 0 3.430735 -2.235168 0.810984 21 1 0 -0.005099 -0.090979 -0.035351 22 1 0 0.710403 2.947568 0.083719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6424626 0.4269953 0.3506701 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 402.2959652952 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000022 -0.000008 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) = -0.222790675756 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9943 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 0.000002835 0.000004070 -0.000003711 2 6 -0.018059107 -0.002261054 0.005299192 3 6 0.018053838 0.002245522 -0.005293588 4 6 -0.000002841 0.000005210 0.000000889 5 1 0.000001434 0.000001838 -0.000001251 6 1 -0.000001071 0.000003212 -0.000000913 7 6 0.000007063 0.000003170 -0.000005568 8 6 0.000010578 -0.000009174 0.000005075 9 8 -0.000002218 -0.000002457 0.000002726 10 8 -0.000004244 0.000000925 0.000000238 11 8 -0.000000597 0.000003922 -0.000003195 12 8 -0.000006740 0.000006467 -0.000001830 13 6 0.000007425 -0.000003087 -0.000003086 14 1 0.000000068 0.000001486 0.000001344 15 1 -0.000000389 -0.000000175 -0.000000630 16 1 -0.000003241 0.000003161 -0.000000825 17 6 -0.000002417 -0.000006436 0.000004552 18 1 0.000000226 0.000003823 -0.000000355 19 1 -0.000001390 0.000001215 -0.000001203 20 1 0.000001527 0.000002817 0.000000289 21 1 0.000000097 -0.000000727 0.000000371 22 1 -0.000000838 -0.000003730 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.018059107 RMS 0.003299062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014573609 RMS 0.001813177 Search for a local minimum. Step number 56 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -6.13D-08 DEPred=-7.02D-08 R= 8.73D-01 Trust test= 8.73D-01 RLast= 1.14D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 -1 1 1 1 -1 0 ITU= -1 1 0 1 0 -1 0 0 1 0 0 1 1 0 1 0 Eigenvalues --- 0.00013 0.00045 0.00100 0.00298 0.00978 Eigenvalues --- 0.01798 0.01867 0.01974 0.02062 0.02177 Eigenvalues --- 0.02392 0.03152 0.03407 0.04546 0.05136 Eigenvalues --- 0.10021 0.10314 0.10708 0.10877 0.12333 Eigenvalues --- 0.13425 0.14248 0.15018 0.15557 0.15971 Eigenvalues --- 0.15995 0.16042 0.16198 0.16620 0.17208 Eigenvalues --- 0.19441 0.20330 0.22041 0.24214 0.24763 Eigenvalues --- 0.25336 0.26217 0.27960 0.30199 0.31336 Eigenvalues --- 0.32143 0.33754 0.34065 0.34250 0.34283 Eigenvalues --- 0.34331 0.34365 0.34425 0.36224 0.38491 Eigenvalues --- 0.38657 0.39359 0.44727 0.49001 0.51357 Eigenvalues --- 0.53433 0.72208 0.99105 1.019651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-8.73396952D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00973 -0.00437 -0.01651 -0.00138 0.01253 Iteration 1 RMS(Cart)= 0.00033388 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55288 -0.00413 0.00000 -0.00001 -0.00001 2.55287 R2 2.79613 -0.00359 0.00000 0.00000 0.00000 2.79614 R3 2.09165 0.00000 0.00000 0.00001 0.00000 2.09165 R4 7.14218 -0.01457 0.00000 0.00000 0.00000 7.14218 R5 2.06664 0.00000 0.00000 0.00001 0.00001 2.06664 R6 2.78884 0.00000 0.00001 0.00001 0.00001 2.78886 R7 2.55196 -0.00418 0.00000 0.00000 0.00000 2.55196 R8 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R9 2.79369 -0.00001 0.00000 -0.00001 -0.00002 2.79367 R10 2.08027 0.00000 0.00000 -0.00001 -0.00001 2.08026 R11 2.28403 0.00000 0.00000 0.00000 0.00001 2.28403 R12 2.60860 -0.00001 0.00000 -0.00001 -0.00001 2.60859 R13 2.28510 0.00000 0.00000 0.00000 0.00000 2.28509 R14 2.61086 -0.00001 0.00000 -0.00002 -0.00002 2.61085 R15 2.74700 0.00000 0.00000 0.00000 0.00000 2.74700 R16 2.74545 0.00000 0.00001 0.00001 0.00001 2.74546 R17 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R18 2.07037 0.00000 -0.00001 0.00000 -0.00001 2.07036 R19 2.06878 0.00000 0.00000 0.00000 -0.00001 2.06878 R20 2.06946 0.00000 0.00000 0.00000 0.00000 2.06945 R21 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R22 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 A1 2.19622 -0.00246 0.00000 0.00002 0.00002 2.19624 A2 2.08616 0.00123 0.00000 -0.00001 -0.00001 2.08615 A3 2.00078 0.00123 0.00000 -0.00001 -0.00001 2.00077 A4 2.15164 0.00000 0.00002 -0.00001 0.00001 2.15165 A5 2.15317 0.00000 -0.00002 0.00002 0.00001 2.15318 A6 1.97828 0.00000 0.00000 -0.00002 -0.00002 1.97826 A7 2.11209 0.00000 -0.00002 -0.00001 -0.00002 2.11206 A8 2.20697 0.00000 0.00002 -0.00002 0.00000 2.20698 A9 1.96371 0.00000 0.00000 0.00002 0.00002 1.96373 A10 2.23384 -0.00220 0.00001 -0.00002 -0.00001 2.23383 A11 1.99147 0.00110 0.00000 0.00001 0.00001 1.99148 A12 2.05786 0.00110 0.00000 0.00000 0.00000 2.05786 A13 2.22449 0.00000 -0.00001 0.00002 0.00000 2.22449 A14 1.93762 0.00000 0.00002 -0.00001 0.00001 1.93763 A15 2.12086 0.00000 -0.00001 -0.00001 -0.00002 2.12085 A16 2.22891 0.00000 0.00001 -0.00001 -0.00001 2.22890 A17 1.93450 0.00000 -0.00001 0.00000 -0.00001 1.93449 A18 2.11970 0.00000 0.00001 0.00001 0.00002 2.11971 A19 2.03411 -0.00001 -0.00001 -0.00003 -0.00004 2.03408 A20 2.03168 -0.00001 -0.00001 -0.00001 -0.00002 2.03165 A21 1.90008 0.00000 0.00004 0.00001 0.00006 1.90014 A22 1.92370 0.00000 -0.00003 -0.00001 -0.00004 1.92366 A23 1.79161 -0.00001 -0.00002 -0.00002 -0.00005 1.79157 A24 1.93178 0.00000 -0.00001 0.00000 0.00000 1.93178 A25 1.95675 0.00000 0.00001 0.00001 0.00002 1.95676 A26 1.95460 0.00000 0.00001 0.00001 0.00002 1.95461 A27 1.78999 0.00000 -0.00001 -0.00002 -0.00003 1.78996 A28 1.90272 0.00000 0.00002 0.00000 0.00002 1.90274 A29 1.92133 0.00000 -0.00002 -0.00002 -0.00004 1.92129 A30 1.95704 0.00000 0.00000 0.00002 0.00002 1.95705 A31 1.95485 0.00000 0.00000 0.00002 0.00002 1.95487 A32 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 D1 -0.00624 0.00000 0.00000 -0.00003 -0.00002 -0.00626 D2 -3.13216 0.00000 0.00004 -0.00004 0.00000 -3.13216 D3 3.12663 0.00000 0.00002 -0.00002 0.00000 3.12663 D4 0.00071 0.00000 0.00006 -0.00004 0.00002 0.00073 D5 -3.14060 0.00000 -0.00014 -0.00001 -0.00015 -3.14075 D6 -0.00531 0.00000 -0.00014 0.00000 -0.00014 -0.00545 D7 0.00935 0.00000 -0.00016 -0.00001 -0.00016 0.00918 D8 -3.13855 0.00000 -0.00016 0.00000 -0.00016 -3.13871 D9 2.89163 0.00000 -0.00040 0.00003 -0.00037 2.89126 D10 -0.26336 0.00000 -0.00040 0.00004 -0.00036 -0.26371 D11 -0.23569 0.00000 -0.00037 0.00001 -0.00035 -0.23604 D12 2.89251 0.00000 -0.00037 0.00003 -0.00034 2.89217 D13 3.13355 0.00000 0.00001 -0.00001 0.00001 3.13356 D14 -0.00153 0.00000 0.00002 -0.00002 0.00000 -0.00153 D15 0.02528 0.00000 -0.00001 0.00001 0.00000 0.02528 D16 -3.10980 0.00000 -0.00001 0.00000 0.00000 -3.10980 D17 2.58518 0.00000 0.00023 -0.00017 0.00007 2.58524 D18 -0.57872 0.00000 0.00025 -0.00017 0.00007 -0.57865 D19 -0.52550 0.00000 0.00021 -0.00015 0.00006 -0.52544 D20 2.59379 0.00000 0.00022 -0.00015 0.00007 2.59386 D21 -3.13408 0.00000 0.00001 0.00000 0.00001 -3.13407 D22 -0.01326 0.00000 0.00002 -0.00001 0.00001 -0.01324 D23 3.13373 0.00000 0.00000 0.00003 0.00004 3.13377 D24 -0.02029 0.00000 0.00001 0.00004 0.00005 -0.02024 D25 2.98137 0.00000 0.00032 0.00016 0.00048 2.98185 D26 -1.22465 0.00000 0.00032 0.00017 0.00049 -1.22415 D27 0.89829 0.00000 0.00032 0.00016 0.00049 0.89877 D28 -1.26452 0.00000 0.00059 0.00022 0.00081 -1.26371 D29 0.85739 0.00000 0.00059 0.00023 0.00082 0.85821 D30 2.94217 0.00000 0.00057 0.00022 0.00079 2.94296 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-6.611794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3509 -DE/DX = -0.0041 ! ! R2 R(1,4) 1.4797 -DE/DX = -0.0036 ! ! R3 R(1,21) 1.1069 -DE/DX = 0.0 ! ! R4 R(2,3) 3.7795 -DE/DX = -0.0146 ! ! R5 R(2,5) 1.0936 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4758 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3504 -DE/DX = -0.0042 ! ! R8 R(3,6) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4784 -DE/DX = 0.0 ! ! R10 R(4,22) 1.1008 -DE/DX = 0.0 ! ! R11 R(7,9) 1.2087 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3804 -DE/DX = 0.0 ! ! R13 R(8,10) 1.2092 -DE/DX = 0.0 ! ! R14 R(8,12) 1.3816 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4536 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4528 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0956 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0948 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0951 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0942 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.8341 -DE/DX = -0.0025 ! ! A2 A(2,1,21) 119.5279 -DE/DX = 0.0012 ! ! A3 A(4,1,21) 114.6363 -DE/DX = 0.0012 ! ! A4 A(1,2,5) 123.2798 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3678 -DE/DX = 0.0 ! ! A6 A(5,2,8) 113.347 -DE/DX = 0.0 ! ! A7 A(4,3,6) 121.0137 -DE/DX = 0.0 ! ! A8 A(4,3,7) 126.4503 -DE/DX = 0.0 ! ! A9 A(6,3,7) 112.5123 -DE/DX = 0.0 ! ! A10 A(1,4,3) 127.9896 -DE/DX = -0.0022 ! ! A11 A(1,4,22) 114.1027 -DE/DX = 0.0011 ! ! A12 A(3,4,22) 117.9067 -DE/DX = 0.0011 ! ! A13 A(3,7,9) 127.4538 -DE/DX = 0.0 ! ! A14 A(3,7,11) 111.0175 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.5164 -DE/DX = 0.0 ! ! A16 A(2,8,10) 127.7072 -DE/DX = 0.0 ! ! A17 A(2,8,12) 110.8386 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4497 -DE/DX = 0.0 ! ! A19 A(7,11,17) 116.546 -DE/DX = 0.0 ! ! A20 A(8,12,13) 116.4065 -DE/DX = 0.0 ! ! A21 A(12,13,14) 108.8667 -DE/DX = 0.0 ! ! A22 A(12,13,15) 110.2201 -DE/DX = 0.0 ! ! A23 A(12,13,16) 102.6518 -DE/DX = 0.0 ! ! A24 A(14,13,15) 110.6831 -DE/DX = 0.0 ! ! A25 A(14,13,16) 112.1133 -DE/DX = 0.0 ! ! A26 A(15,13,16) 111.9902 -DE/DX = 0.0 ! ! A27 A(11,17,18) 102.5588 -DE/DX = 0.0 ! ! A28 A(11,17,19) 109.0176 -DE/DX = 0.0 ! ! A29 A(11,17,20) 110.0843 -DE/DX = 0.0 ! ! A30 A(18,17,19) 112.13 -DE/DX = 0.0 ! ! A31 A(18,17,20) 112.0045 -DE/DX = 0.0 ! ! A32 A(19,17,20) 110.7213 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.3574 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -179.4593 -DE/DX = 0.0 ! ! D3 D(21,1,2,5) 179.1427 -DE/DX = 0.0 ! ! D4 D(21,1,2,8) 0.0407 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -179.9431 -DE/DX = 0.0 ! ! D6 D(2,1,4,22) -0.3043 -DE/DX = 0.0 ! ! D7 D(21,1,4,3) 0.5355 -DE/DX = 0.0 ! ! D8 D(21,1,4,22) -179.8257 -DE/DX = 0.0 ! ! D9 D(1,2,8,10) 165.6784 -DE/DX = 0.0 ! ! D10 D(1,2,8,12) -15.0893 -DE/DX = 0.0 ! ! D11 D(5,2,8,10) -13.5038 -DE/DX = 0.0 ! ! D12 D(5,2,8,12) 165.7285 -DE/DX = 0.0 ! ! D13 D(6,3,4,1) 179.5392 -DE/DX = 0.0 ! ! D14 D(6,3,4,22) -0.0877 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 1.4485 -DE/DX = 0.0 ! ! D16 D(7,3,4,22) -178.1784 -DE/DX = 0.0 ! ! D17 D(4,3,7,9) 148.1198 -DE/DX = 0.0 ! ! D18 D(4,3,7,11) -33.1581 -DE/DX = 0.0 ! ! D19 D(6,3,7,9) -30.1089 -DE/DX = 0.0 ! ! D20 D(6,3,7,11) 148.6132 -DE/DX = 0.0 ! ! D21 D(3,7,11,17) -179.5696 -DE/DX = 0.0 ! ! D22 D(9,7,11,17) -0.7596 -DE/DX = 0.0 ! ! D23 D(2,8,12,13) 179.5495 -DE/DX = 0.0 ! ! D24 D(10,8,12,13) -1.1624 -DE/DX = 0.0 ! ! D25 D(7,11,17,18) 170.8199 -DE/DX = 0.0 ! ! D26 D(7,11,17,19) -70.1671 -DE/DX = 0.0 ! ! D27 D(7,11,17,20) 51.4679 -DE/DX = 0.0 ! ! D28 D(8,12,13,14) -72.4515 -DE/DX = 0.0 ! ! D29 D(8,12,13,15) 49.1247 -DE/DX = 0.0 ! ! D30 D(8,12,13,16) 168.5739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073690 1.031128 -0.442337 2 6 0 1.046123 1.593698 -0.946852 3 6 0 -2.554751 1.143889 0.109483 4 6 0 -1.410177 1.663415 -0.384209 5 1 0 1.070985 2.598279 -1.378358 6 1 0 -3.486879 1.721238 0.101365 7 6 0 -2.717122 -0.184414 0.737804 8 6 0 2.351828 0.907099 -0.987812 9 8 0 -3.486317 -0.492142 1.617854 10 8 0 3.333594 1.222113 -1.619572 11 8 0 -1.866892 -1.109669 0.166362 12 8 0 2.350273 -0.201467 -0.163237 13 6 0 3.578633 -0.976024 -0.119630 14 1 0 3.685080 -1.523862 -1.060790 15 1 0 4.437353 -0.315306 0.042775 16 1 0 3.409975 -1.645412 0.730050 17 6 0 -1.934351 -2.464148 0.689749 18 1 0 -1.313945 -3.024070 -0.017957 19 1 0 -1.518578 -2.476448 1.701793 20 1 0 -2.971901 -2.814964 0.692754 21 1 0 -0.031201 0.003576 -0.033129 22 1 0 -1.443082 2.683749 -0.796118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350926 0.000000 3 C 2.544187 3.779480 0.000000 4 C 1.479650 2.520880 1.350441 0.000000 5 H 2.154618 1.093617 4.180297 2.831690 0.000000 6 H 3.524447 4.654367 1.096476 2.133499 4.871643 7 C 3.139747 4.490186 1.478358 2.526162 5.154734 8 C 2.489189 1.475792 5.033353 3.884460 2.157121 9 O 4.267408 5.609943 2.412384 3.600701 6.268732 10 O 3.609977 2.413120 6.137455 4.921811 2.659213 11 O 2.858164 4.127117 2.356886 2.863864 4.976561 12 O 2.733639 2.353184 5.093488 4.203284 3.309331 13 C 4.179983 3.701537 6.493453 5.650209 4.544044 14 H 4.586807 4.086105 6.886358 6.047986 4.891460 15 H 4.732624 4.015482 7.143054 6.187993 4.673439 16 H 4.546898 4.346450 6.613869 5.951788 5.284427 17 C 4.118329 5.294129 3.706688 4.297083 6.239974 18 H 4.261802 5.268448 4.350601 4.702757 6.256947 19 H 4.357532 5.491730 4.088514 4.636984 6.476575 20 H 4.947776 6.186204 4.023275 4.863612 7.066657 21 H 1.106851 2.126971 2.772897 2.186298 3.123610 22 H 2.175214 2.721594 2.104065 1.100833 2.582023 6 7 8 9 10 6 H 0.000000 7 C 2.151532 0.000000 8 C 5.994966 5.464742 0.000000 9 O 2.683056 1.208654 6.544564 0.000000 10 O 7.051921 6.644299 1.209222 7.741498 0.000000 11 O 3.262302 1.380411 4.816334 2.260687 5.972589 12 O 6.151353 5.146908 1.381610 6.109219 2.261507 13 C 7.566077 6.402998 2.409345 7.291538 2.672391 14 H 7.957277 6.783602 2.773528 7.724540 2.824209 15 H 8.181956 7.189348 2.627889 8.080638 2.518996 16 H 7.700401 6.298881 3.253619 7.048197 3.707999 17 C 4.502665 2.410856 5.705335 2.675591 6.831744 18 H 5.220520 3.256336 5.461922 3.715607 6.495756 19 H 4.904706 2.760290 5.801931 2.795803 6.946538 20 H 4.603485 2.643243 6.709705 2.552633 7.836077 21 H 3.861368 2.800688 2.721507 3.861258 3.914521 22 H 2.430845 3.493202 4.194589 4.482004 5.062715 11 12 13 14 15 11 O 0.000000 12 O 4.326424 0.000000 13 C 5.454668 1.452828 0.000000 14 H 5.701039 2.082316 1.094185 0.000000 15 H 6.355297 2.100311 1.095593 1.801216 0.000000 16 H 5.333863 2.001477 1.094752 1.815921 1.815774 17 C 1.453650 4.919889 5.767375 5.960413 6.755347 18 H 2.001163 4.627600 5.304918 5.322440 6.357556 19 H 2.084935 4.860235 5.616976 5.968027 6.549504 20 H 2.099086 5.990711 6.852092 7.004088 7.846516 21 H 2.156125 2.393823 3.741390 4.147275 4.480561 22 H 3.936497 4.807760 6.250536 6.638681 6.654141 16 17 18 19 20 16 H 0.000000 17 C 5.406827 0.000000 18 H 4.977513 1.095109 0.000000 19 H 5.091713 1.094190 1.816398 0.000000 20 H 6.488265 1.095258 1.815944 1.801360 0.000000 21 H 3.891439 3.199093 3.288206 3.372353 4.137486 22 H 6.680044 5.380520 5.762066 5.733489 5.898294 21 22 21 H 0.000000 22 H 3.123922 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236136 0.990249 0.016489 2 6 0 -1.524163 1.393982 0.071137 3 6 0 2.252010 1.519704 -0.024647 4 6 0 0.950127 1.874549 0.028985 5 1 0 -1.821533 2.444309 0.137335 6 1 0 3.044842 2.277063 -0.015413 7 6 0 2.783696 0.145026 -0.139149 8 6 0 -2.667991 0.461458 0.066744 9 8 0 3.797643 -0.206961 -0.694902 10 8 0 -3.819311 0.701873 0.347601 11 8 0 1.969956 -0.756762 0.516702 12 8 0 -2.271932 -0.800279 -0.333259 13 6 0 -3.305815 -1.820252 -0.371344 14 1 0 -3.570190 -2.094550 0.654378 15 1 0 -4.183990 -1.449305 -0.911281 16 1 0 -2.813748 -2.640696 -0.903533 17 6 0 2.387662 -2.148815 0.488291 18 1 0 1.698424 -2.618770 1.197766 19 1 0 2.262966 -2.537843 -0.526776 20 1 0 3.430735 -2.235168 0.810984 21 1 0 -0.005099 -0.090979 -0.035351 22 1 0 0.710403 2.947568 0.083719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6424626 0.4269953 0.3506701 ********************************************************************** 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 -- -1.18890 -1.18421 -1.12825 -1.12328 -1.07198 Alpha occ. eigenvalues -- -1.03124 -0.95954 -0.93252 -0.87017 -0.81550 Alpha occ. eigenvalues -- -0.75553 -0.73414 -0.66744 -0.64614 -0.62362 Alpha occ. eigenvalues -- -0.62068 -0.61523 -0.60444 -0.57836 -0.55254 Alpha occ. eigenvalues -- -0.53928 -0.53476 -0.52668 -0.51986 -0.49329 Alpha occ. eigenvalues -- -0.48283 -0.47118 -0.46538 -0.42370 -0.42061 Alpha occ. eigenvalues -- -0.41405 -0.40953 -0.38825 Alpha virt. eigenvalues -- -0.05319 0.00348 0.03237 0.03910 0.04246 Alpha virt. eigenvalues -- 0.05286 0.09656 0.10461 0.12103 0.12386 Alpha virt. eigenvalues -- 0.13759 0.14273 0.15742 0.16995 0.17455 Alpha virt. eigenvalues -- 0.18292 0.18511 0.18589 0.18815 0.18829 Alpha virt. eigenvalues -- 0.19032 0.19114 0.20206 0.20431 0.20598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18890 -1.18421 -1.12825 -1.12328 -1.07198 1 1 C 1S 0.00236 0.00882 0.08306 0.07014 0.44629 2 1PX 0.00617 -0.02536 0.01174 -0.03118 0.00336 3 1PY -0.00263 -0.00531 0.00203 -0.00576 0.07449 4 1PZ -0.00096 0.00168 0.00037 -0.00202 0.00356 5 2 C 1S -0.00371 0.10290 0.04447 0.06193 0.34027 6 1PX 0.00090 -0.08896 0.02226 0.02999 0.10729 7 1PY 0.00027 -0.04654 -0.01614 -0.05550 -0.04204 8 1PZ -0.00013 0.00498 -0.00305 -0.01331 -0.00447 9 3 C 1S 0.10327 -0.00509 0.06917 0.00258 0.38197 10 1PX 0.05228 0.00398 -0.05294 0.00119 -0.12461 11 1PY -0.08322 -0.00135 -0.03323 0.00549 -0.00816 12 1PZ -0.01671 -0.00039 0.01982 -0.00391 0.00117 13 4 C 1S 0.01088 -0.01009 0.08944 0.01661 0.47097 14 1PX 0.01772 -0.00083 0.00924 -0.01319 0.01575 15 1PY -0.01497 0.00173 -0.02944 -0.00454 -0.07837 16 1PZ -0.00394 0.00022 0.00290 -0.00118 -0.00517 17 5 H 1S -0.00162 0.04166 0.01074 -0.00047 0.12288 18 6 H 1S 0.04183 -0.00127 0.00352 0.00357 0.12772 19 7 C 1S 0.49928 0.00534 0.08396 -0.01173 0.13521 20 1PX 0.21625 0.00514 -0.28129 0.05205 -0.06926 21 1PY -0.13749 -0.00338 -0.11833 0.02928 0.14043 22 1PZ -0.10638 -0.00229 0.18824 -0.03765 0.00473 23 8 C 1S -0.00750 0.49944 0.02520 0.07893 0.11418 24 1PX 0.00345 -0.27171 0.05117 0.22139 0.10154 25 1PY -0.00043 -0.00665 -0.04605 -0.26197 0.07379 26 1PZ -0.00074 0.04942 -0.02066 -0.10786 0.00266 27 9 O 1S 0.65017 0.01113 -0.33961 0.06607 -0.04348 28 1PX -0.28611 -0.00421 0.05249 -0.01085 -0.01771 29 1PY 0.08373 0.00108 -0.07595 0.01646 0.04024 30 1PZ 0.16049 0.00245 -0.01981 0.00350 -0.00017 31 10 O 1S -0.00903 0.64806 -0.06703 -0.34370 -0.02917 32 1PX -0.00461 0.31766 -0.01468 -0.08828 0.02969 33 1PY 0.00104 -0.08238 -0.00649 -0.03948 0.02134 34 1PZ 0.00115 -0.08215 0.00138 0.00706 0.00080 35 11 O 1S 0.25451 0.00249 0.73933 -0.15208 -0.12995 36 1PX 0.13618 0.00168 0.13277 -0.03023 -0.03547 37 1PY 0.01919 -0.00095 -0.02285 0.01031 0.13154 38 1PZ -0.08746 -0.00089 -0.08348 0.01559 -0.01355 39 12 O 1S -0.00308 0.25816 0.13923 0.74102 -0.09899 40 1PX 0.00176 -0.12627 -0.02316 -0.14562 0.06662 41 1PY -0.00143 0.09241 0.01618 0.05129 0.08367 42 1PZ -0.00068 0.04894 0.00980 0.04499 0.01010 43 13 C 1S -0.00124 0.10437 0.03997 0.23912 -0.11187 44 1PX -0.00024 0.02374 0.01927 0.10807 -0.02817 45 1PY -0.00096 0.07461 0.02327 0.12854 -0.02679 46 1PZ -0.00017 0.01296 0.00197 0.00990 -0.00011 47 14 H 1S -0.00054 0.04494 0.01439 0.08620 -0.04266 48 15 H 1S -0.00067 0.05322 0.01425 0.08583 -0.04291 49 16 H 1S -0.00026 0.02530 0.01362 0.08297 -0.04513 50 17 C 1S 0.10190 0.00183 0.23424 -0.05203 -0.14318 51 1PX 0.01079 0.00010 -0.03496 0.00704 0.01290 52 1PY 0.07516 0.00103 0.16291 -0.03467 -0.04850 53 1PZ -0.01862 -0.00024 -0.00646 0.00108 -0.00295 54 18 H 1S 0.02436 0.00053 0.08102 -0.01795 -0.05685 55 19 H 1S 0.04475 0.00079 0.08461 -0.01864 -0.05381 56 20 H 1S 0.05129 0.00087 0.08386 -0.01893 -0.05590 57 21 H 1S 0.00631 0.00643 0.04882 0.03244 0.16471 58 22 H 1S -0.00098 -0.00275 0.02645 0.00710 0.17692 6 7 8 9 10 O O O O O Eigenvalues -- -1.03124 -0.95954 -0.93252 -0.87017 -0.81550 1 1 C 1S 0.23753 0.20622 0.20265 -0.20212 0.27857 2 1PX -0.21422 0.07014 -0.09438 -0.17598 -0.03052 3 1PY 0.00254 0.08107 0.02067 -0.04988 -0.06204 4 1PZ 0.00476 0.00227 0.00713 0.00287 -0.00231 5 2 C 1S 0.43481 -0.00244 0.19519 0.24694 -0.04287 6 1PX 0.02176 0.13519 0.10733 -0.18881 0.24879 7 1PY -0.08648 0.06715 0.03394 -0.03476 0.00281 8 1PZ -0.00673 0.00420 0.00559 0.00560 -0.00485 9 3 C 1S -0.39528 -0.02028 -0.24125 0.25698 -0.06488 10 1PX 0.04838 -0.11907 0.04246 0.17713 0.16241 11 1PY 0.03012 0.12862 -0.08427 -0.08603 -0.26414 12 1PZ -0.00278 -0.00294 0.00528 -0.01257 -0.01684 13 4 C 1S -0.20928 0.27053 -0.13504 -0.23801 -0.21926 14 1PX -0.19433 -0.07041 -0.16774 0.17449 -0.16968 15 1PY 0.01817 0.00832 -0.03511 0.00962 -0.16509 16 1PZ 0.00522 -0.00210 0.00694 -0.00496 -0.00318 17 5 H 1S 0.14974 0.01576 0.08916 0.11748 -0.05462 18 6 H 1S -0.14752 -0.00491 -0.12094 0.14855 -0.06598 19 7 C 1S -0.18855 -0.21595 0.05286 0.19284 0.27504 20 1PX 0.11637 0.12474 -0.04419 -0.04808 -0.08122 21 1PY -0.14222 -0.02152 -0.10463 0.19123 0.09177 22 1PZ -0.04584 -0.08513 0.04387 0.02264 0.03309 23 8 C 1S 0.22106 -0.17149 -0.09845 0.18872 -0.22734 24 1PX 0.20662 -0.10989 -0.02648 0.14498 -0.10191 25 1PY 0.07774 0.04020 0.11856 0.14812 -0.05746 26 1PZ -0.01790 0.03425 0.03898 0.00383 0.01799 27 9 O 1S 0.12162 0.12691 0.00419 -0.19423 -0.24605 28 1PX 0.01967 0.04294 -0.02018 -0.04969 -0.12149 29 1PY -0.04143 -0.02515 -0.01937 0.07662 0.05648 30 1PZ -0.00471 -0.02598 0.01437 0.02952 0.06459 31 10 O 1S -0.13208 0.10022 0.03211 -0.18908 0.22254 32 1PX 0.04528 -0.04264 -0.02385 0.08309 -0.12296 33 1PY 0.03156 0.00122 0.02531 0.03986 -0.00326 34 1PZ 0.00013 0.00908 0.01166 -0.00912 0.02958 35 11 O 1S 0.03447 -0.10083 0.13352 -0.16812 -0.23961 36 1PX -0.00435 -0.03808 0.01459 0.04543 0.08004 37 1PY -0.16879 -0.30637 0.20910 -0.01241 0.12795 38 1PZ 0.02899 0.06691 -0.04817 -0.00736 -0.08668 39 12 O 1S -0.06387 -0.07304 -0.15918 -0.19692 0.15004 40 1PX 0.10206 -0.08515 -0.08294 -0.03802 0.04629 41 1PY 0.18709 -0.23276 -0.24334 -0.00594 -0.11493 42 1PZ 0.02852 -0.03974 -0.04143 0.00449 -0.03065 43 13 C 1S -0.21719 0.33331 0.43554 0.27880 -0.12852 44 1PX -0.03696 0.01246 -0.01227 -0.07213 0.08797 45 1PY -0.02565 -0.01929 -0.05400 -0.07752 0.04990 46 1PZ 0.00219 -0.00734 -0.01026 -0.00394 -0.00456 47 14 H 1S -0.08695 0.14593 0.19890 0.14506 -0.08067 48 15 H 1S -0.08640 0.14166 0.19239 0.14290 -0.08621 49 16 H 1S -0.09433 0.16088 0.21686 0.14353 -0.05826 50 17 C 1S 0.16891 0.42422 -0.37409 0.23806 0.20304 51 1PX -0.01567 -0.02265 0.00783 0.02800 0.07181 52 1PY 0.02772 -0.01714 0.04497 -0.08669 -0.14877 53 1PZ 0.00469 0.01497 -0.01316 0.00129 -0.02614 54 18 H 1S 0.07456 0.20533 -0.18506 0.12049 0.09800 55 19 H 1S 0.06832 0.18655 -0.17002 0.12251 0.13343 56 20 H 1S 0.06710 0.18077 -0.16670 0.12491 0.13343 57 21 H 1S 0.07894 0.05214 0.06604 -0.08391 0.15136 58 22 H 1S -0.06124 0.13260 -0.05664 -0.11975 -0.16779 11 12 13 14 15 O O O O O Eigenvalues -- -0.75553 -0.73414 -0.66744 -0.64614 -0.62362 1 1 C 1S 0.13722 0.19695 0.00782 0.00750 0.00131 2 1PX 0.21217 -0.06861 0.18167 -0.26402 0.00540 3 1PY -0.13020 -0.23751 -0.26541 -0.16842 0.09003 4 1PZ -0.01447 -0.00937 -0.00976 0.00548 0.01819 5 2 C 1S -0.29636 -0.07851 -0.03144 0.03741 0.04771 6 1PX 0.00073 0.14852 -0.27664 0.14632 0.04652 7 1PY -0.21870 -0.17488 -0.13187 -0.20257 0.16369 8 1PZ -0.01764 -0.01177 0.01904 -0.00896 -0.00172 9 3 C 1S -0.13837 0.21604 -0.00083 0.10520 0.04593 10 1PX -0.11624 0.18837 -0.25647 -0.04058 0.01278 11 1PY -0.10311 0.00360 -0.07980 0.28902 -0.09643 12 1PZ -0.00029 -0.02729 -0.00401 0.06899 0.10168 13 4 C 1S 0.07437 -0.22705 0.00366 -0.07733 -0.04838 14 1PX -0.09304 0.08917 0.16382 0.26665 -0.01160 15 1PY -0.13131 -0.16161 -0.24474 0.11712 -0.10981 16 1PZ -0.00405 -0.01756 -0.01649 0.02360 0.05100 17 5 H 1S -0.25868 -0.15801 -0.04573 -0.12554 0.11277 18 6 H 1S -0.15216 0.18271 -0.14830 0.15715 -0.01112 19 7 C 1S 0.05183 -0.12768 -0.07201 -0.10798 -0.08081 20 1PX -0.04983 0.06140 -0.14111 -0.03034 -0.07108 21 1PY -0.08258 0.28005 -0.06280 -0.24399 0.09762 22 1PZ -0.00117 -0.07354 -0.05167 0.13667 0.28249 23 8 C 1S 0.22142 -0.03608 0.07187 -0.09211 -0.01784 24 1PX -0.00163 -0.00431 0.09359 0.12229 -0.10218 25 1PY -0.21089 -0.08289 0.29520 -0.07998 -0.05977 26 1PZ -0.03857 0.00608 0.06641 0.01495 -0.06190 27 9 O 1S -0.02911 0.13986 0.18094 0.11084 0.33066 28 1PX -0.04868 0.13732 0.08310 0.11598 0.42836 29 1PY -0.04679 0.14519 -0.11827 -0.24634 -0.07053 30 1PZ 0.01110 -0.10044 -0.14443 0.03756 -0.01173 31 10 O 1S -0.19808 0.07536 -0.04667 0.25700 -0.07830 32 1PX 0.12249 -0.05571 0.12382 -0.25414 0.03245 33 1PY -0.16020 -0.04564 0.21127 0.00490 -0.08344 34 1PZ -0.05621 0.01514 0.03807 0.09791 -0.08822 35 11 O 1S -0.10109 0.23394 -0.00381 -0.08484 0.08493 36 1PX 0.02867 -0.27889 -0.12943 0.21022 -0.00475 37 1PY 0.10317 -0.23332 0.13410 0.16568 0.36760 38 1PZ -0.08227 0.18785 -0.10685 -0.09353 0.26269 39 12 O 1S -0.28007 -0.04355 0.12608 0.02790 -0.05953 40 1PX -0.08605 0.03347 0.16218 0.18075 -0.18947 41 1PY 0.35588 0.05782 -0.26444 0.11011 0.01944 42 1PZ 0.11821 0.02875 -0.08437 0.05001 -0.03770 43 13 C 1S 0.13390 0.02985 -0.00604 0.04775 -0.02783 44 1PX -0.24198 -0.05017 0.20610 -0.09032 -0.03525 45 1PY -0.07183 -0.03256 -0.06998 -0.12625 0.14375 46 1PZ 0.03748 0.01025 -0.05153 0.02459 -0.01934 47 14 H 1S 0.12925 0.03298 -0.05305 0.07549 -0.04559 48 15 H 1S 0.15111 0.03001 -0.10648 0.03860 0.04105 49 16 H 1S 0.02383 0.01378 0.10411 0.05351 -0.09092 50 17 C 1S 0.05479 -0.07005 0.03998 0.00867 0.06993 51 1PX 0.04808 -0.18764 -0.00593 0.20922 0.14866 52 1PY -0.08031 0.12095 -0.12701 -0.04543 -0.23471 53 1PZ -0.03430 0.08653 -0.06645 -0.08074 0.19535 54 18 H 1S 0.01747 0.03836 0.03252 -0.10058 0.12638 55 19 H 1S 0.05908 -0.09341 0.08991 0.04786 -0.03492 56 20 H 1S 0.05128 -0.12922 0.01349 0.12080 0.18187 57 21 H 1S 0.15503 0.22320 0.19910 0.06336 -0.05804 58 22 H 1S -0.03422 -0.21430 -0.17596 -0.00524 -0.08878 16 17 18 19 20 O O O O O Eigenvalues -- -0.62068 -0.61523 -0.60444 -0.57836 -0.55254 1 1 C 1S 0.07007 -0.04854 -0.12418 0.00821 -0.05036 2 1PX 0.06632 -0.08726 0.10205 -0.06148 -0.27437 3 1PY -0.06251 0.07535 0.09970 0.02287 -0.13072 4 1PZ 0.05756 0.05825 0.01052 0.01294 0.01590 5 2 C 1S -0.09202 0.06994 0.02015 -0.10558 0.05378 6 1PX -0.02791 0.08613 -0.14803 0.06161 0.11402 7 1PY -0.15357 0.12287 0.03030 -0.18362 -0.19202 8 1PZ 0.09894 0.11129 0.01803 -0.00301 0.00991 9 3 C 1S -0.02552 0.03206 -0.09859 -0.07001 -0.06613 10 1PX 0.09443 -0.03263 -0.09217 0.32778 -0.27289 11 1PY 0.06380 -0.03289 -0.22271 0.07906 0.02590 12 1PZ 0.08012 -0.03861 0.00137 0.01260 -0.01743 13 4 C 1S 0.03173 -0.03955 0.10269 0.02065 0.01964 14 1PX -0.07962 0.05045 -0.09059 -0.24802 0.26459 15 1PY 0.03899 -0.00319 0.01536 0.39282 0.17336 16 1PZ 0.05622 -0.00516 0.01173 0.04007 -0.00665 17 5 H 1S -0.13063 0.09802 0.05815 -0.17800 -0.11846 18 6 H 1S 0.06091 -0.01455 -0.19396 0.16319 -0.16408 19 7 C 1S 0.01564 -0.02195 0.06696 0.01903 0.06107 20 1PX 0.19455 -0.16372 0.00734 -0.06118 0.01675 21 1PY 0.00369 0.00033 0.14463 0.05247 -0.10524 22 1PZ 0.21061 -0.13663 0.02530 0.01931 -0.10365 23 8 C 1S 0.08295 -0.03671 -0.04187 0.06228 -0.01398 24 1PX 0.01682 -0.01427 0.22452 -0.01812 0.01006 25 1PY 0.06268 -0.16203 -0.03313 0.05333 0.00179 26 1PZ 0.28780 0.29922 0.03741 0.01492 0.03689 27 9 O 1S -0.09446 0.10739 0.01301 0.06693 -0.11718 28 1PX 0.04101 0.01182 0.02662 0.08132 -0.28601 29 1PY 0.05029 -0.05292 0.14263 0.06847 0.02467 30 1PZ 0.27540 -0.22510 0.01181 -0.07089 0.01414 31 10 O 1S -0.13791 -0.03579 0.27879 -0.06881 0.00936 32 1PX 0.24930 0.04940 -0.29602 0.14678 -0.02975 33 1PY 0.00562 -0.16654 0.10750 0.03453 -0.05042 34 1PZ 0.20748 0.26530 0.17087 -0.01982 0.04245 35 11 O 1S -0.02586 0.02886 0.07010 0.10887 0.04084 36 1PX 0.21594 -0.16985 -0.11291 -0.22769 -0.13695 37 1PY -0.02781 0.06441 0.08264 0.26410 0.14814 38 1PZ 0.26718 -0.20654 0.18892 -0.07967 0.13515 39 12 O 1S 0.01372 -0.06031 0.11218 0.02749 -0.07605 40 1PX 0.06628 -0.09380 0.34931 0.11289 -0.19595 41 1PY -0.23095 -0.08661 0.21007 -0.03839 -0.10736 42 1PZ 0.26049 0.43394 0.12396 -0.07665 -0.02620 43 13 C 1S -0.01518 -0.02410 0.06576 0.00553 -0.01352 44 1PX 0.19290 0.02608 -0.14242 0.10142 0.02131 45 1PY -0.06529 0.05803 -0.28060 -0.12946 0.21285 46 1PZ 0.20303 0.36798 0.09583 -0.11299 -0.05371 47 14 H 1S 0.09564 0.19822 0.16693 -0.06279 -0.08546 48 15 H 1S -0.19067 -0.13352 0.01876 -0.04422 0.04771 49 16 H 1S 0.01638 -0.15311 0.10422 0.14056 -0.09698 50 17 C 1S -0.01808 0.02068 0.02400 0.03577 0.00365 51 1PX 0.13842 -0.09618 -0.08211 -0.12928 -0.17764 52 1PY 0.10126 -0.10914 -0.09690 -0.28199 -0.18514 53 1PZ 0.21372 -0.17620 0.19193 -0.12274 0.35102 54 18 H 1S -0.00466 0.00689 0.15948 0.10620 0.30333 55 19 H 1S -0.17324 0.15146 -0.07519 0.17768 -0.16314 56 20 H 1S 0.11275 -0.07754 0.00318 -0.07190 -0.03225 57 21 H 1S 0.05978 -0.06746 -0.08820 0.00494 0.02324 58 22 H 1S 0.05212 -0.02727 0.07801 0.31927 0.08647 21 22 23 24 25 O O O O O Eigenvalues -- -0.53928 -0.53476 -0.52668 -0.51986 -0.49329 1 1 C 1S 0.02673 -0.02266 0.02140 0.05525 -0.02763 2 1PX 0.17476 0.01339 0.16697 0.19470 -0.04199 3 1PY -0.20300 0.03486 -0.10530 -0.10204 -0.23123 4 1PZ -0.00266 0.14860 0.00190 0.01300 -0.02621 5 2 C 1S 0.01285 0.01820 -0.02286 -0.01178 0.03624 6 1PX -0.21983 -0.00543 -0.21265 -0.07122 -0.02898 7 1PY 0.07758 -0.00923 -0.07592 0.36423 0.15266 8 1PZ -0.01261 0.19378 0.04864 0.05982 -0.00585 9 3 C 1S -0.03783 0.00226 -0.02571 0.02539 -0.07630 10 1PX 0.06611 -0.06045 0.21287 0.14689 -0.14158 11 1PY 0.15364 -0.05676 0.02993 0.29482 0.01562 12 1PZ 0.11985 0.10799 -0.09953 -0.01103 -0.04504 13 4 C 1S 0.00521 0.01898 0.01186 -0.07204 0.00226 14 1PX -0.01618 0.02696 -0.18999 -0.03437 0.15047 15 1PY 0.00642 -0.07031 0.11447 -0.10165 0.13021 16 1PZ 0.07293 0.10811 -0.04540 -0.00949 -0.03378 17 5 H 1S 0.10596 0.01053 -0.01569 0.26447 0.14192 18 6 H 1S 0.09124 -0.05709 0.11292 0.24058 -0.11286 19 7 C 1S -0.00952 0.00639 -0.01654 -0.04547 -0.05166 20 1PX 0.19182 0.07831 -0.10676 0.01090 0.16501 21 1PY -0.08314 0.03369 0.04082 -0.22437 0.11259 22 1PZ 0.18566 0.12869 -0.16685 -0.10327 -0.07288 23 8 C 1S -0.03452 0.00034 -0.00297 -0.03867 -0.02622 24 1PX 0.06782 0.08512 0.16142 -0.10469 -0.05829 25 1PY 0.09768 -0.08077 0.11428 -0.11678 -0.10211 26 1PZ -0.10130 0.31434 0.10547 0.08140 -0.00483 27 9 O 1S -0.08898 0.00108 0.02430 -0.08646 -0.10530 28 1PX 0.02948 0.11577 -0.07791 -0.27048 -0.09347 29 1PY 0.02308 0.03653 0.01722 -0.18282 0.32793 30 1PZ 0.40417 0.19716 -0.31035 -0.02972 0.11906 31 10 O 1S 0.07679 0.02160 0.09211 -0.06950 -0.01524 32 1PX -0.17704 0.04599 -0.12159 0.11676 -0.02241 33 1PY 0.14766 -0.11327 0.16790 -0.15127 -0.18456 34 1PZ -0.09532 0.47789 0.22878 0.08834 -0.02179 35 11 O 1S 0.01777 -0.01941 0.03524 0.01653 0.18121 36 1PX -0.11631 0.00163 0.00054 -0.08429 -0.28797 37 1PY 0.07341 -0.05599 0.02419 0.12818 0.10126 38 1PZ -0.01648 -0.02482 0.00217 0.00042 0.16193 39 12 O 1S -0.00822 -0.00007 0.00027 0.06005 -0.03543 40 1PX -0.12116 -0.02471 -0.12581 0.16837 -0.02034 41 1PY -0.03235 0.03612 -0.05133 0.11131 0.01776 42 1PZ 0.04389 -0.06580 -0.00385 0.00282 0.02552 43 13 C 1S 0.00315 0.00332 0.01152 -0.00445 -0.00885 44 1PX -0.13751 -0.10873 -0.20890 -0.04654 0.08769 45 1PY 0.22826 0.11583 0.33187 -0.17031 -0.07575 46 1PZ 0.23073 -0.44100 -0.02744 -0.13205 -0.04863 47 14 H 1S 0.13688 -0.29580 -0.03794 -0.05071 -0.04047 48 15 H 1S 0.05323 0.24160 0.21156 0.03302 -0.05548 49 16 H 1S -0.25015 0.05935 -0.23859 0.12691 0.08895 50 17 C 1S -0.00640 -0.00224 0.00692 -0.01202 0.00414 51 1PX -0.24261 -0.12693 0.30281 -0.04692 0.39021 52 1PY -0.14275 0.01245 0.05924 -0.13267 -0.04933 53 1PZ -0.17493 -0.18137 0.11179 0.23847 -0.22029 54 18 H 1S 0.07200 -0.03317 -0.10196 0.17610 -0.27979 55 19 H 1S 0.16970 0.12566 -0.11117 -0.12664 0.14038 56 20 H 1S -0.18902 -0.12506 0.22937 0.02448 0.24082 57 21 H 1S 0.18362 -0.03992 0.10407 0.14811 0.16663 58 22 H 1S 0.01704 -0.04179 0.12242 -0.10089 0.08045 26 27 28 29 30 O O O O O Eigenvalues -- -0.48283 -0.47118 -0.46538 -0.42370 -0.42061 1 1 C 1S 0.00094 0.01171 -0.00270 0.02381 -0.00796 2 1PX -0.13985 0.01656 0.00934 0.02860 0.00544 3 1PY -0.01079 0.41636 -0.00897 -0.08113 0.03238 4 1PZ 0.03513 -0.00346 0.48605 -0.04714 0.00824 5 2 C 1S -0.04423 -0.01094 -0.00178 0.00477 0.00477 6 1PX 0.18431 0.10140 0.01610 -0.04745 -0.00579 7 1PY 0.07354 -0.18642 -0.02873 0.01768 -0.01852 8 1PZ 0.03777 -0.02816 0.38628 -0.04119 0.03571 9 3 C 1S -0.00276 0.03356 0.00503 -0.01409 0.00111 10 1PX -0.09074 -0.01204 0.01908 -0.00342 0.00081 11 1PY -0.03908 0.20730 -0.03104 0.01680 0.01110 12 1PZ 0.01674 -0.03553 0.42868 0.01968 -0.06314 13 4 C 1S -0.01746 0.01887 0.00168 0.00152 0.00510 14 1PX 0.10265 -0.05744 0.00676 0.00927 -0.01298 15 1PY 0.05662 -0.34197 -0.02537 0.01326 -0.01791 16 1PZ 0.02466 -0.05458 0.52685 -0.00648 -0.05767 17 5 H 1S -0.00499 -0.18300 -0.00767 0.02778 -0.00945 18 6 H 1S -0.07411 0.12819 -0.00098 -0.00244 0.00773 19 7 C 1S 0.00510 -0.10414 -0.00016 -0.00162 -0.00390 20 1PX 0.01282 0.13998 -0.01518 0.01225 0.00251 21 1PY 0.03224 -0.08724 0.00966 -0.00204 -0.00470 22 1PZ -0.00423 -0.08613 -0.07009 0.02266 0.00019 23 8 C 1S -0.10361 0.04452 0.00447 -0.00161 0.00653 24 1PX -0.20272 0.07198 -0.00245 -0.00094 0.01207 25 1PY 0.13083 0.07497 0.00497 -0.00311 0.00128 26 1PZ 0.06688 0.00492 -0.07551 0.00291 0.02139 27 9 O 1S -0.00535 -0.10685 -0.01434 0.00210 -0.00100 28 1PX 0.00147 -0.24357 -0.15745 -0.20481 0.01806 29 1PY 0.06112 0.01352 -0.01130 0.00943 0.00355 30 1PZ 0.00844 0.07968 -0.16817 -0.39363 0.02790 31 10 O 1S -0.16081 0.02500 0.01045 -0.00120 0.00041 32 1PX 0.37551 0.01913 -0.07312 -0.01923 -0.09312 33 1PY 0.08872 0.19838 0.06228 -0.08585 0.06788 34 1PZ -0.07077 0.05439 -0.22117 -0.01316 -0.43977 35 11 O 1S 0.01548 0.15560 0.00464 -0.00584 0.00380 36 1PX -0.02188 -0.22031 -0.07022 0.43288 -0.00641 37 1PY -0.00195 0.16085 -0.03821 0.11086 0.00504 38 1PZ 0.02580 0.18680 0.01052 0.61107 -0.01773 39 12 O 1S 0.23514 0.01241 -0.00770 -0.00155 0.00104 40 1PX 0.46227 -0.02839 -0.03526 0.03112 0.16980 41 1PY -0.05668 0.01078 0.03522 -0.03426 -0.19784 42 1PZ -0.12166 -0.01978 -0.02354 0.02117 0.71421 43 13 C 1S -0.00546 0.00903 -0.00099 -0.00190 -0.00084 44 1PX -0.43807 -0.02010 0.03349 -0.00335 -0.06135 45 1PY 0.08058 0.02495 -0.03638 0.01265 0.07547 46 1PZ 0.10766 0.02533 0.03652 -0.01042 -0.28560 47 14 H 1S 0.14637 0.02109 0.02601 -0.01081 -0.25523 48 15 H 1S 0.25204 0.00805 -0.04390 0.01310 0.20676 49 16 H 1S -0.24440 -0.02902 0.01864 -0.00503 0.04870 50 17 C 1S 0.00200 -0.01467 0.00232 0.00230 -0.00100 51 1PX 0.03511 0.12673 0.06759 -0.16380 0.00149 52 1PY 0.00547 -0.16901 0.03935 -0.04016 -0.00748 53 1PZ -0.03396 -0.11448 0.00334 -0.24887 0.00663 54 18 H 1S -0.03548 -0.07357 -0.04389 -0.03545 0.00494 55 19 H 1S 0.02096 0.11667 -0.01645 0.24787 -0.00468 56 20 H 1S 0.01823 0.07422 0.04951 -0.21542 0.00347 57 21 H 1S 0.00265 -0.30037 -0.00805 0.04522 -0.02080 58 22 H 1S 0.01744 -0.26765 0.00087 0.01127 -0.01341 31 32 33 34 35 O O O V V Eigenvalues -- -0.41405 -0.40953 -0.38825 -0.05319 0.00348 1 1 C 1S 0.03415 0.02665 0.00040 -0.00629 0.00066 2 1PX 0.02115 -0.07750 0.01541 -0.00754 0.00014 3 1PY 0.00375 -0.09441 -0.02965 0.02183 -0.00858 4 1PZ 0.05350 -0.00560 0.40345 -0.42516 0.43750 5 2 C 1S -0.01741 -0.09891 0.00378 0.00362 -0.00085 6 1PX 0.03727 0.18565 0.00299 0.01328 -0.00156 7 1PY 0.04125 0.20093 -0.03557 -0.02380 0.01018 8 1PZ 0.06549 0.01562 0.56540 0.44241 -0.19579 9 3 C 1S -0.08980 0.01796 0.00559 -0.00416 -0.01088 10 1PX -0.08271 -0.02436 -0.00762 0.01331 0.00472 11 1PY 0.27011 -0.06993 0.01099 -0.02363 -0.00309 12 1PZ -0.01319 -0.03392 -0.53031 0.47606 0.17274 13 4 C 1S 0.00000 -0.04157 -0.00113 0.00792 0.01771 14 1PX 0.06300 0.07271 -0.01793 -0.00112 0.01357 15 1PY -0.08921 0.10009 0.02273 0.01637 0.01142 16 1PZ -0.00749 -0.03043 -0.36972 -0.45083 -0.40472 17 5 H 1S 0.01593 0.07059 0.00234 0.00629 -0.01509 18 6 H 1S 0.05696 -0.04899 0.00168 -0.01343 -0.02909 19 7 C 1S -0.05550 0.02184 0.00258 0.00447 0.01298 20 1PX 0.03277 -0.01189 -0.00772 0.08712 0.20563 21 1PY -0.08995 0.02833 -0.00010 0.01514 0.04720 22 1PZ -0.00752 0.01021 0.00174 0.19843 0.38977 23 8 C 1S -0.00881 -0.05752 0.00101 -0.00273 0.00283 24 1PX -0.01159 -0.07530 0.00329 0.03364 -0.06960 25 1PY -0.01127 -0.06553 -0.00051 -0.04117 0.08908 26 1PZ -0.00265 0.00040 -0.00132 0.21716 -0.39633 27 9 O 1S -0.01222 0.00707 0.00335 0.00927 0.00578 28 1PX 0.16168 -0.02847 0.07992 -0.10720 -0.14917 29 1PY 0.74855 -0.13896 -0.07668 0.00885 -0.02053 30 1PZ -0.18355 0.01387 0.10960 -0.14355 -0.24031 31 10 O 1S -0.00094 -0.01286 0.00170 -0.00402 0.00277 32 1PX 0.02964 0.18344 -0.05952 -0.04725 0.05651 33 1PY 0.15782 0.74555 -0.01766 0.03409 -0.05796 34 1PZ 0.01314 0.12280 -0.14890 -0.17495 0.25512 35 11 O 1S -0.00224 -0.00818 0.00544 -0.01771 -0.02041 36 1PX 0.31134 -0.01167 0.06436 -0.08576 -0.11085 37 1PY 0.11181 -0.01864 0.03081 -0.02420 -0.01823 38 1PZ -0.26255 0.10810 0.08607 -0.06899 -0.12183 39 12 O 1S 0.00000 -0.00660 0.00521 0.00897 -0.00697 40 1PX -0.06095 -0.26890 -0.02153 -0.03336 0.04038 41 1PY 0.06672 0.27601 0.04034 0.03702 -0.04210 42 1PZ 0.01469 0.17029 -0.14324 -0.09881 0.14293 43 13 C 1S 0.00271 0.01452 -0.00369 -0.00493 0.00478 44 1PX 0.00675 0.02355 0.00850 -0.00652 0.00679 45 1PY -0.02539 -0.09320 -0.02380 -0.01266 0.00954 46 1PZ -0.00437 -0.06047 0.04894 0.00448 -0.00075 47 14 H 1S -0.00053 -0.04049 0.04627 0.01810 -0.02623 48 15 H 1S -0.01516 -0.03961 -0.03679 -0.01503 0.02111 49 16 H 1S 0.02081 0.09675 -0.00443 0.00006 0.00286 50 17 C 1S 0.01376 -0.00091 -0.00464 0.00869 0.01320 51 1PX -0.05156 -0.00673 -0.02783 -0.00024 -0.00646 52 1PY -0.07623 0.02235 -0.02139 0.02648 0.03669 53 1PZ 0.07745 -0.03631 -0.02651 0.00267 -0.00067 54 18 H 1S 0.09982 -0.02389 0.00617 -0.00536 -0.00070 55 19 H 1S -0.04207 0.02807 0.03183 -0.01679 -0.02716 56 20 H 1S -0.03710 -0.01366 -0.03115 0.01643 0.02376 57 21 H 1S -0.00558 0.07499 0.00388 -0.00111 0.00584 58 22 H 1S -0.09723 0.05281 0.00703 -0.00189 -0.00809 36 37 38 39 40 V V V V V Eigenvalues -- 0.03237 0.03910 0.04246 0.05286 0.09656 1 1 C 1S -0.00519 -0.02402 -0.00317 -0.01772 0.23044 2 1PX -0.00129 0.04558 0.02420 0.00460 0.20724 3 1PY -0.03665 0.05530 0.01138 -0.05618 0.20761 4 1PZ -0.02237 0.10607 -0.00323 0.42061 0.03297 5 2 C 1S 0.00378 -0.07604 -0.15477 0.03439 -0.16546 6 1PX -0.00114 0.11802 0.19548 -0.04885 0.15234 7 1PY 0.00163 0.10800 0.16853 -0.01762 0.22594 8 1PZ -0.09540 -0.17768 0.07280 -0.41292 -0.02638 9 3 C 1S 0.08038 -0.12175 0.08406 0.05191 -0.06846 10 1PX 0.05890 -0.07162 0.03890 0.03421 -0.04911 11 1PY -0.14779 0.20966 -0.12952 -0.10013 0.23538 12 1PZ -0.28521 -0.13474 0.12974 0.28100 0.05267 13 4 C 1S 0.04196 -0.01974 -0.03594 0.00533 -0.18184 14 1PX 0.03871 0.03211 0.02349 -0.04373 0.24187 15 1PY -0.03617 0.02323 0.02705 -0.00416 0.25588 16 1PZ 0.21824 0.06149 -0.09392 -0.34337 -0.02192 17 5 H 1S 0.01956 0.03922 0.06547 0.01286 -0.08571 18 6 H 1S -0.08128 0.02495 -0.02629 0.01470 -0.14621 19 7 C 1S -0.19583 0.24925 -0.15456 -0.10081 0.21944 20 1PX 0.43293 -0.05524 0.00962 -0.09416 0.01603 21 1PY 0.16085 -0.04219 0.01872 -0.04016 0.20899 22 1PZ 0.33106 0.29050 -0.21053 -0.23734 -0.06664 23 8 C 1S -0.00389 0.18055 0.31029 -0.06294 0.30271 24 1PX 0.05416 0.16909 0.14502 0.06060 0.09265 25 1PY -0.08477 -0.20691 -0.18812 -0.10293 0.26800 26 1PZ 0.28236 0.28864 -0.19827 0.44433 0.07294 27 9 O 1S -0.02664 0.01776 -0.00914 0.00248 -0.02641 28 1PX -0.18847 0.00981 0.00198 0.02788 0.09367 29 1PY -0.11664 0.03540 -0.01486 0.02684 -0.11087 30 1PZ -0.21765 -0.14991 0.11125 0.13567 -0.02766 31 10 O 1S 0.00175 0.01836 0.02687 0.00202 -0.03958 32 1PX -0.02470 -0.05573 -0.03089 -0.01593 -0.19941 33 1PY 0.04619 0.11306 0.09981 0.04952 -0.06719 34 1PZ -0.16454 -0.16969 0.09944 -0.23923 0.01075 35 11 O 1S 0.14544 -0.16138 0.09707 0.04248 0.06243 36 1PX 0.13303 -0.27559 0.17670 0.10756 0.05823 37 1PY -0.10295 0.10648 -0.06683 -0.03516 -0.12908 38 1PZ -0.26618 0.07920 -0.03641 0.02580 -0.00828 39 12 O 1S -0.00425 -0.11884 -0.21109 0.02743 0.08039 40 1PX -0.01290 0.18890 0.38573 -0.08109 -0.13555 41 1PY 0.02083 -0.00846 -0.05445 0.02712 -0.10593 42 1PZ -0.09496 -0.16129 -0.05801 -0.11909 -0.00364 43 13 C 1S 0.00182 0.08497 0.15634 -0.02492 -0.08136 44 1PX 0.00408 0.16705 0.30575 -0.04917 -0.14042 45 1PY 0.00565 0.19587 0.35428 -0.05362 -0.17215 46 1PZ -0.00137 0.01149 0.02677 -0.00972 -0.01237 47 14 H 1S 0.01766 0.02690 0.00459 0.02392 0.00170 48 15 H 1S -0.01330 -0.00030 0.03237 -0.02392 0.00570 49 16 H 1S -0.00451 -0.02964 -0.04092 -0.00190 -0.01398 50 17 C 1S -0.10133 0.12062 -0.07455 -0.03645 -0.06477 51 1PX 0.06381 -0.07979 0.05001 0.02671 0.03573 52 1PY -0.30020 0.35389 -0.21690 -0.10728 -0.17612 53 1PZ 0.00660 -0.01241 0.00792 0.00575 0.00697 54 18 H 1S 0.03781 -0.02936 0.01709 0.00400 -0.01171 55 19 H 1S -0.03743 -0.00206 0.00360 0.00997 0.00141 56 20 H 1S 0.00709 0.02887 -0.01997 -0.01803 0.00237 57 21 H 1S -0.01096 0.03563 0.02011 -0.01340 0.03553 58 22 H 1S 0.02398 -0.04803 0.02572 0.02740 -0.09559 41 42 43 44 45 V V V V V Eigenvalues -- 0.10461 0.12103 0.12386 0.13759 0.14273 1 1 C 1S -0.04976 0.08262 0.06694 0.20842 -0.22219 2 1PX -0.04725 0.10733 0.11790 0.40726 0.21266 3 1PY -0.07941 0.09195 0.11053 0.24403 -0.19364 4 1PZ 0.00361 0.01044 0.00703 -0.00639 -0.01504 5 2 C 1S 0.11757 0.03693 -0.01399 0.19910 0.11310 6 1PX -0.14874 -0.05987 0.04509 -0.15204 0.39424 7 1PY -0.16408 -0.02807 0.07656 -0.25442 -0.01766 8 1PZ 0.00324 -0.00568 -0.01012 0.01102 -0.00697 9 3 C 1S -0.22097 -0.02965 0.08329 0.06193 -0.25502 10 1PX -0.06388 -0.01715 0.04293 0.16167 0.35502 11 1PY 0.34522 0.16960 -0.14459 -0.07659 -0.07936 12 1PZ 0.06373 0.04287 -0.03263 -0.01723 0.01726 13 4 C 1S 0.13890 -0.06315 -0.10193 -0.18904 0.24470 14 1PX -0.06670 0.06509 0.12433 0.37199 0.30624 15 1PY -0.04626 0.12497 0.07972 0.22284 -0.24629 16 1PZ -0.02227 -0.01427 0.01005 0.00560 -0.03223 17 5 H 1S 0.05457 -0.03429 -0.09643 0.06765 0.04537 18 6 H 1S -0.02496 -0.13856 0.01003 -0.15144 -0.00279 19 7 C 1S 0.43662 -0.20702 0.05319 -0.03259 0.08257 20 1PX 0.03025 0.04815 -0.04274 -0.00879 0.22031 21 1PY 0.24089 0.48922 -0.33597 -0.16186 -0.02731 22 1PZ -0.07815 -0.13453 0.09212 0.01497 -0.18165 23 8 C 1S -0.24896 -0.22599 -0.25900 -0.16092 0.01102 24 1PX -0.05562 0.05338 0.14493 -0.01739 0.19922 25 1PY -0.17477 0.13283 0.41393 -0.40353 0.10051 26 1PZ -0.03633 0.03143 0.08812 -0.10452 -0.03433 27 9 O 1S -0.06253 0.04679 -0.01584 -0.00687 -0.10504 28 1PX 0.20542 -0.15130 0.05678 0.01493 0.18306 29 1PY -0.16422 -0.11603 0.09783 0.04873 -0.08578 30 1PZ -0.08876 0.12172 -0.05496 -0.00990 -0.07702 31 10 O 1S 0.03393 0.04011 0.05236 0.05145 0.05969 32 1PX 0.15703 0.12522 0.12971 0.16992 0.09250 33 1PY 0.03614 -0.07382 -0.17557 0.09969 -0.05978 34 1PZ -0.01962 -0.04632 -0.07457 -0.00476 -0.02448 35 11 O 1S 0.07894 0.04444 -0.03702 -0.02239 0.01115 36 1PX 0.03477 0.15224 -0.09227 -0.03994 -0.00461 37 1PY -0.25749 0.36343 -0.18893 -0.01719 0.13129 38 1PZ 0.02424 -0.15062 0.08842 0.02987 -0.00895 39 12 O 1S -0.05339 -0.00221 0.03191 -0.05713 0.01948 40 1PX 0.09699 0.04947 0.03537 0.03258 -0.06809 41 1PY 0.10616 0.24306 0.42017 -0.14741 -0.02996 42 1PZ 0.00744 0.04932 0.09565 -0.04056 0.01133 43 13 C 1S 0.06434 0.07483 0.10847 -0.00702 -0.01213 44 1PX 0.10938 0.12249 0.17655 -0.02348 -0.04104 45 1PY 0.13845 0.18596 0.28763 -0.07028 -0.05183 46 1PZ 0.01030 0.01933 0.03329 -0.01459 -0.00498 47 14 H 1S -0.00053 0.00098 0.00235 -0.00537 -0.00653 48 15 H 1S -0.00726 -0.02112 -0.03740 0.01067 -0.00418 49 16 H 1S 0.01890 0.07253 0.13609 -0.07083 -0.01371 50 17 C 1S -0.11090 0.10027 -0.04716 0.00156 0.01639 51 1PX 0.05235 -0.02231 0.00761 -0.00722 -0.00640 52 1PY -0.30134 0.31013 -0.15369 -0.00284 0.11584 53 1PZ 0.01574 -0.03619 0.02099 0.00568 -0.01581 54 18 H 1S -0.04344 0.13360 -0.07672 -0.01905 0.05859 55 19 H 1S 0.00360 -0.00197 0.00093 0.00188 0.01100 56 20 H 1S 0.01412 -0.03347 0.01734 0.00443 -0.00155 57 21 H 1S -0.03936 0.00498 0.03182 -0.03646 -0.08227 58 22 H 1S -0.12427 -0.07438 0.04337 0.02473 0.13076 46 47 48 49 50 V V V V V Eigenvalues -- 0.15742 0.16995 0.17455 0.18292 0.18511 1 1 C 1S -0.18069 -0.06149 0.19990 0.17936 -0.18528 2 1PX 0.23757 -0.11394 0.07646 -0.31497 0.17071 3 1PY -0.15523 0.12309 -0.10130 0.12442 0.16841 4 1PZ -0.02262 0.00337 -0.00324 0.01034 0.00313 5 2 C 1S 0.06398 -0.05175 -0.12983 -0.12588 0.34051 6 1PX 0.32040 -0.06156 -0.00605 -0.29562 0.02120 7 1PY -0.03355 0.15562 -0.12282 0.29082 0.12478 8 1PZ 0.00532 0.02336 -0.00827 0.03137 0.00621 9 3 C 1S 0.01225 0.20277 0.05693 -0.16423 -0.24962 10 1PX -0.19525 -0.19602 -0.33372 0.16628 -0.24010 11 1PY 0.10227 -0.09179 0.01216 0.06068 -0.15922 12 1PZ -0.01889 0.02749 0.02511 -0.00855 0.00122 13 4 C 1S -0.11051 -0.02967 -0.45308 -0.00769 -0.12329 14 1PX -0.18676 -0.23461 -0.06413 0.22369 0.08355 15 1PY 0.03642 0.18535 -0.22113 -0.31851 -0.04167 16 1PZ 0.02059 0.00534 -0.01389 -0.01708 -0.00473 17 5 H 1S 0.08502 -0.12078 0.21144 -0.25152 -0.38389 18 6 H 1S 0.07590 0.03513 0.16613 -0.02851 0.44155 19 7 C 1S -0.08871 0.08978 0.10199 -0.02041 0.00849 20 1PX -0.31963 0.36038 0.19678 -0.12586 -0.00060 21 1PY 0.15367 -0.14701 0.01969 0.09110 0.10332 22 1PZ 0.19921 -0.17998 -0.08435 0.04830 0.01972 23 8 C 1S -0.08878 -0.10457 -0.00982 -0.07638 0.01591 24 1PX 0.41156 0.37597 0.01018 0.25721 -0.14872 25 1PY -0.02259 -0.09407 0.02747 -0.07792 -0.07428 26 1PZ -0.10411 -0.09295 0.00266 -0.05412 0.01396 27 9 O 1S 0.14453 -0.14813 -0.07582 0.05074 0.01061 28 1PX -0.23859 0.23049 0.11950 -0.07583 -0.02227 29 1PY 0.07011 -0.06767 -0.06354 0.00712 -0.02561 30 1PZ 0.12144 -0.13248 -0.07567 0.04852 0.00647 31 10 O 1S 0.15114 0.14226 0.00161 0.09579 -0.04155 32 1PX 0.27444 0.25814 0.00257 0.16829 -0.05979 33 1PY -0.07370 -0.05171 -0.01181 -0.03534 0.05098 34 1PZ -0.06374 -0.06337 -0.00226 -0.04567 0.02202 35 11 O 1S -0.00513 0.01469 0.02029 -0.00291 0.01571 36 1PX 0.03167 -0.01342 -0.01559 0.01851 0.02646 37 1PY -0.14506 0.11524 0.05647 -0.02446 -0.04599 38 1PZ -0.00135 -0.00489 -0.01613 -0.00916 -0.02077 39 12 O 1S -0.00083 -0.01679 0.00403 -0.01914 -0.00917 40 1PX -0.10484 -0.08143 0.00604 -0.03524 0.03570 41 1PY -0.10900 -0.10364 0.01474 -0.04273 0.00242 42 1PZ -0.00164 -0.01091 0.00502 -0.00222 -0.00997 43 13 C 1S -0.00375 0.01842 0.00209 0.04845 -0.01841 44 1PX -0.06373 -0.03018 0.00440 0.07555 -0.01030 45 1PY -0.12073 -0.12368 0.01399 -0.13172 0.04400 46 1PZ -0.02354 -0.04107 0.00668 -0.09891 0.02513 47 14 H 1S -0.01468 -0.00642 -0.00317 0.04902 -0.00526 48 15 H 1S -0.00678 -0.00391 0.00051 0.03080 -0.00168 49 16 H 1S -0.08063 -0.12282 0.01262 -0.21704 0.05899 50 17 C 1S -0.00104 -0.03094 -0.01270 0.02453 -0.02298 51 1PX -0.00154 0.04214 0.01158 -0.06156 0.21245 52 1PY -0.13314 0.10908 0.05355 -0.04110 0.00479 53 1PZ 0.02816 -0.05279 -0.05641 0.08990 0.04374 54 18 H 1S -0.08651 0.13789 0.08323 -0.13106 0.12225 55 19 H 1S -0.01414 0.00811 -0.02568 0.04756 0.08322 56 20 H 1S -0.00505 -0.00659 0.01496 0.01576 -0.19933 57 21 H 1S -0.05684 0.22120 -0.30755 0.04418 0.27597 58 22 H 1S 0.00466 -0.19800 0.51438 0.32339 0.13716 51 52 53 54 55 V V V V V Eigenvalues -- 0.18589 0.18815 0.18829 0.19032 0.19114 1 1 C 1S 0.01803 -0.03249 0.06551 -0.06079 0.23754 2 1PX -0.01314 0.01987 -0.08588 -0.05177 -0.13269 3 1PY -0.03484 0.02462 -0.01619 0.03667 0.02962 4 1PZ -0.00112 0.00177 0.00081 -0.00017 0.00512 5 2 C 1S -0.06482 0.05276 -0.09903 0.03789 -0.28737 6 1PX 0.01875 -0.00043 -0.04513 -0.02466 -0.11068 7 1PY -0.05374 0.03591 0.00629 0.09367 -0.06713 8 1PZ -0.00373 -0.00124 -0.00022 0.01250 0.00228 9 3 C 1S 0.08797 0.00078 0.00521 0.13168 -0.33664 10 1PX 0.02351 -0.04879 0.10596 0.09021 -0.07808 11 1PY 0.04388 -0.02050 0.05696 0.14669 -0.27133 12 1PZ -0.00086 0.00798 -0.01173 0.00208 -0.01058 13 4 C 1S -0.00838 -0.03476 0.04827 -0.06644 0.17275 14 1PX -0.04838 -0.01582 0.03682 -0.04693 0.20195 15 1PY 0.00615 -0.00467 -0.04248 -0.14398 0.16414 16 1PZ 0.00166 -0.00235 0.00084 -0.00389 0.00191 17 5 H 1S 0.10489 -0.07328 0.06108 -0.11868 0.26178 18 6 H 1S -0.10949 0.04011 -0.10263 -0.24325 0.45910 19 7 C 1S 0.00785 -0.01321 0.01883 0.01509 -0.03441 20 1PX 0.05172 0.07379 -0.12011 -0.02414 -0.02179 21 1PY -0.02417 0.03139 -0.04225 -0.01971 0.05812 22 1PZ 0.00291 -0.04958 0.07495 0.00771 0.01402 23 8 C 1S 0.00160 -0.00126 -0.01506 0.02608 -0.01530 24 1PX 0.01413 0.01462 0.07074 0.09617 0.15750 25 1PY 0.01981 -0.03461 0.00377 -0.11067 -0.01857 26 1PZ 0.00031 0.01503 0.00679 -0.04994 -0.03502 27 9 O 1S -0.01520 -0.02136 0.03523 0.00435 0.01556 28 1PX 0.02114 0.02119 -0.03600 0.00093 -0.03374 29 1PY -0.00842 -0.02750 0.04204 0.01098 -0.01010 30 1PZ -0.01745 -0.01045 0.01934 0.00184 0.01716 31 10 O 1S 0.00245 0.00496 0.02136 0.03544 0.05074 32 1PX 0.00173 0.01207 0.03585 0.05458 0.07875 33 1PY -0.00794 0.01303 -0.01252 0.02086 -0.02513 34 1PZ -0.00155 -0.00552 -0.01415 -0.00771 -0.02230 35 11 O 1S -0.00234 0.00599 -0.00985 -0.00480 0.00596 36 1PX -0.04250 0.04606 -0.06490 -0.00583 0.00620 37 1PY 0.01383 0.06643 -0.09793 -0.01598 0.00422 38 1PZ -0.06491 -0.03124 0.04754 0.01459 -0.01714 39 12 O 1S 0.00333 -0.00284 0.00009 -0.00963 -0.00101 40 1PX -0.00567 -0.00973 -0.02196 0.01051 -0.01692 41 1PY 0.00029 -0.00603 0.00620 -0.14342 -0.07003 42 1PZ 0.00115 -0.06529 -0.03991 -0.02892 -0.01139 43 13 C 1S -0.00080 0.00302 0.01789 -0.02826 0.01232 44 1PX -0.01098 0.03437 0.08135 -0.47081 -0.21454 45 1PY 0.00431 -0.08397 -0.11582 0.30785 0.10906 46 1PZ 0.01030 0.52657 0.34094 0.10202 0.05857 47 14 H 1S -0.01028 -0.50527 -0.33823 -0.10641 -0.08179 48 15 H 1S -0.00432 0.31841 0.26491 -0.40474 -0.18143 49 16 H 1S 0.01424 0.17007 0.02949 0.48943 0.19033 50 17 C 1S -0.01037 0.01026 -0.01213 -0.00586 0.01975 51 1PX 0.24928 -0.31663 0.44247 0.02996 0.00375 52 1PY 0.09948 -0.02853 0.03517 -0.00376 -0.00231 53 1PZ 0.57212 0.15221 -0.22582 -0.03939 0.02586 54 18 H 1S -0.16046 -0.30535 0.43074 0.04255 -0.02446 55 19 H 1S 0.59791 0.08335 -0.13139 -0.03004 0.01169 56 20 H 1S -0.39734 0.24283 -0.33667 -0.01252 -0.02313 57 21 H 1S -0.05116 0.04968 -0.05344 0.09114 -0.13074 58 22 H 1S -0.00912 0.02560 0.00850 0.15735 -0.22290 56 57 58 V V V Eigenvalues -- 0.20206 0.20431 0.20598 1 1 C 1S 0.00185 -0.03793 -0.26170 2 1PX 0.01122 0.02581 -0.09913 3 1PY -0.01737 0.02239 0.42593 4 1PZ -0.00114 0.00182 0.02114 5 2 C 1S 0.01856 0.01759 -0.23161 6 1PX 0.00177 0.02751 0.07495 7 1PY 0.01299 -0.04278 -0.31773 8 1PZ 0.00084 -0.00630 -0.02008 9 3 C 1S 0.02869 0.00567 -0.03235 10 1PX -0.02048 -0.00559 0.01831 11 1PY -0.00583 0.00523 0.03817 12 1PZ 0.00624 0.00070 0.00287 13 4 C 1S -0.01120 -0.01328 -0.06534 14 1PX -0.02480 -0.00468 0.05068 15 1PY 0.01595 -0.00488 -0.15154 16 1PZ -0.00095 -0.00046 -0.00869 17 5 H 1S -0.02347 0.02529 0.42538 18 6 H 1S -0.00642 -0.00363 -0.01194 19 7 C 1S 0.01579 0.00058 -0.00143 20 1PX 0.09518 0.00157 -0.01212 21 1PY -0.00694 0.00193 0.04211 22 1PZ -0.05615 -0.00085 -0.00289 23 8 C 1S 0.00142 0.01632 -0.01914 24 1PX -0.00403 -0.10492 -0.00173 25 1PY -0.00354 0.05446 0.07106 26 1PZ 0.00014 0.03322 0.00795 27 9 O 1S -0.03103 -0.00037 0.00703 28 1PX 0.04581 0.00046 -0.01064 29 1PY -0.03762 -0.00067 -0.00824 30 1PZ -0.01939 -0.00025 0.00931 31 10 O 1S -0.00105 -0.03437 -0.00409 32 1PX -0.00158 -0.06756 -0.00621 33 1PY 0.00188 -0.01012 -0.02157 34 1PZ 0.00063 0.00830 -0.00032 35 11 O 1S 0.01971 0.00026 0.00280 36 1PX -0.02026 0.00346 0.04323 37 1PY 0.09502 -0.00141 -0.01456 38 1PZ -0.00545 0.00008 0.00236 39 12 O 1S -0.00046 0.02103 0.01135 40 1PX 0.00282 0.06023 -0.04626 41 1PY -0.00005 0.07892 0.01251 42 1PZ -0.00043 0.00804 0.00992 43 13 C 1S 0.00344 0.61679 -0.04828 44 1PX -0.00143 -0.13112 0.01984 45 1PY 0.00161 -0.12518 -0.02264 46 1PZ 0.00050 -0.01400 -0.00599 47 14 H 1S -0.00250 -0.42279 0.03396 48 15 H 1S -0.00358 -0.44764 0.04872 49 16 H 1S -0.00006 -0.40935 0.00535 50 17 C 1S 0.61886 -0.00338 0.01954 51 1PX 0.05614 -0.00125 -0.00980 52 1PY -0.17450 -0.00143 -0.03885 53 1PZ 0.01028 -0.00054 -0.00707 54 18 H 1S -0.41648 0.00111 -0.03080 55 19 H 1S -0.42084 0.00092 -0.03335 56 20 H 1S -0.44863 0.00318 -0.00380 57 21 H 1S -0.01566 0.03906 0.56616 58 22 H 1S -0.00858 0.01038 0.14509 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12145 2 1PX 0.03072 0.94621 3 1PY -0.08333 -0.03177 1.08952 4 1PZ -0.00791 -0.00262 0.01005 0.87299 5 2 C 1S 0.32758 -0.47933 0.17021 0.02106 1.12668 6 1PX 0.48339 -0.52296 0.24041 0.05031 -0.02816 7 1PY -0.14737 0.21520 0.04608 -0.05013 0.06826 8 1PZ -0.02211 0.05162 -0.05092 0.93086 0.00304 9 3 C 1S -0.00996 -0.00749 0.00986 0.00057 0.02569 10 1PX 0.03206 0.02949 0.02614 0.00117 -0.03485 11 1PY 0.01453 -0.00020 -0.00322 -0.00165 0.00262 12 1PZ 0.00024 0.00024 -0.00098 0.02915 0.00103 13 4 C 1S 0.26981 0.36837 0.30322 0.00548 -0.02341 14 1PX -0.36346 -0.36393 -0.37008 -0.00238 0.02116 15 1PY -0.30225 -0.37216 -0.22100 -0.01314 0.00070 16 1PZ -0.00869 -0.00409 -0.00783 0.25816 0.00048 17 5 H 1S 0.00715 0.01895 -0.01441 0.00345 0.56610 18 6 H 1S 0.05391 0.05895 0.04124 0.00071 -0.00821 19 7 C 1S -0.01241 -0.01415 -0.01957 -0.00047 -0.00035 20 1PX 0.00893 0.00694 0.01126 -0.00266 -0.00214 21 1PY -0.01857 -0.01702 0.00350 0.00077 0.00109 22 1PZ 0.00882 0.00318 -0.01511 -0.01117 -0.00256 23 8 C 1S -0.01619 0.01381 0.00630 -0.00079 0.30265 24 1PX -0.00571 -0.01195 -0.00183 0.01341 0.32688 25 1PY -0.01875 0.01916 0.00906 -0.01565 0.25505 26 1PZ 0.00042 -0.00315 0.00018 0.09576 -0.00298 27 9 O 1S -0.00126 -0.00143 -0.00250 -0.00070 0.00073 28 1PX -0.00277 -0.00470 -0.00549 -0.00313 -0.00100 29 1PY 0.00918 0.00616 -0.00712 0.00128 0.00082 30 1PZ -0.00713 -0.00254 0.00855 -0.00068 0.00348 31 10 O 1S 0.00875 -0.01514 0.00120 -0.00403 0.03249 32 1PX 0.03963 -0.04276 0.01595 -0.04596 -0.09134 33 1PY 0.01944 -0.00802 0.00224 0.02295 -0.08560 34 1PZ -0.01212 0.01565 0.00066 -0.14223 0.00071 35 11 O 1S -0.01487 -0.00132 0.02521 0.00300 0.00323 36 1PX 0.02209 0.00009 -0.00690 -0.00871 -0.00238 37 1PY 0.00224 0.00935 -0.00331 0.00106 0.00080 38 1PZ 0.01008 -0.00215 -0.02314 -0.00019 -0.00146 39 12 O 1S -0.01377 0.00091 0.01018 0.00888 -0.02051 40 1PX -0.00892 -0.01021 -0.00320 -0.03024 0.02135 41 1PY -0.00261 0.00374 -0.00651 0.03691 -0.05106 42 1PZ -0.00954 0.00496 0.00533 -0.08158 -0.01724 43 13 C 1S 0.00465 -0.00186 -0.00613 -0.00452 0.01988 44 1PX 0.00912 -0.00125 -0.01103 -0.00427 0.03530 45 1PY 0.01273 -0.00335 -0.01436 -0.01424 0.05054 46 1PZ 0.00148 -0.00064 -0.00130 0.00834 0.00601 47 14 H 1S -0.00023 -0.00066 0.00000 0.01449 0.00092 48 15 H 1S -0.00231 -0.00045 0.00176 -0.01198 0.00532 49 16 H 1S -0.00232 0.00172 0.00042 0.00125 -0.01133 50 17 C 1S 0.00207 0.00126 -0.00746 0.00012 -0.00129 51 1PX -0.00063 -0.00016 0.00268 0.00157 0.00077 52 1PY 0.01337 0.00355 -0.03207 -0.00037 -0.00453 53 1PZ 0.00008 0.00056 0.00094 0.00077 0.00001 54 18 H 1S -0.00104 0.00108 0.00399 -0.00011 0.00026 55 19 H 1S -0.00031 -0.00002 -0.00062 -0.00064 0.00014 56 20 H 1S -0.00268 -0.00035 0.00181 0.00161 0.00051 57 21 H 1S 0.55515 0.16439 -0.77920 -0.03991 -0.00223 58 22 H 1S -0.00580 -0.02257 -0.02446 -0.00039 -0.01113 6 7 8 9 10 6 1PX 0.99971 7 1PY -0.03566 1.09653 8 1PZ 0.00088 -0.00019 1.09235 9 3 C 1S 0.03005 -0.00577 -0.00126 1.12900 10 1PX -0.03701 0.01054 -0.00450 0.05910 1.05065 11 1PY 0.00587 0.00035 0.01299 0.04158 0.06048 12 1PZ -0.00514 0.01211 -0.23993 0.00073 0.00660 13 4 C 1S -0.02037 -0.01126 -0.00009 0.32598 -0.49817 14 1PX 0.01282 -0.00572 -0.00321 0.48282 -0.54179 15 1PY 0.01941 -0.00542 -0.00306 -0.17593 0.21594 16 1PZ 0.00339 -0.00247 0.03264 -0.02128 0.04951 17 5 H 1S -0.21271 0.75952 0.04783 0.00062 -0.00383 18 6 H 1S -0.00968 0.00309 0.00351 0.56681 0.56493 19 7 C 1S 0.00100 -0.00027 0.00028 0.29895 0.16149 20 1PX -0.00343 0.00056 -0.01085 -0.15560 0.02461 21 1PY 0.00377 -0.00277 -0.00331 0.37940 0.20292 22 1PZ -0.00468 0.00286 -0.02618 0.03885 0.04343 23 8 C 1S -0.40111 -0.37165 -0.00762 -0.00453 0.01082 24 1PX -0.31292 -0.36821 0.01389 -0.00324 0.00741 25 1PY -0.30684 -0.16411 -0.02318 -0.00297 0.00709 26 1PZ 0.01461 -0.01137 0.22387 0.00053 -0.00170 27 9 O 1S 0.00080 -0.00001 -0.00261 0.03256 0.00236 28 1PX -0.00010 -0.00144 0.03059 0.03510 0.01339 29 1PY -0.00075 0.00123 -0.00699 -0.11847 -0.05324 30 1PZ 0.00533 -0.00276 0.03315 -0.01122 -0.02610 31 10 O 1S -0.02730 -0.04645 -0.00723 0.00029 -0.00026 32 1PX 0.10050 0.08238 -0.00670 0.00426 -0.00708 33 1PY 0.06990 0.05246 0.01444 0.00168 -0.00333 34 1PZ -0.00909 0.01126 -0.04407 -0.00127 0.00334 35 11 O 1S 0.00529 -0.00213 0.00207 -0.01973 0.00130 36 1PX -0.00269 -0.00295 0.02679 -0.03871 -0.01028 37 1PY 0.00053 0.00053 0.00958 -0.03403 -0.02194 38 1PZ -0.00241 -0.00001 0.01610 0.02648 -0.00286 39 12 O 1S 0.02065 0.04197 0.00958 0.00058 -0.00058 40 1PX -0.03237 -0.06824 -0.01589 -0.00078 0.00212 41 1PY 0.06239 0.06501 0.00416 0.00076 -0.00206 42 1PZ 0.02061 0.03937 -0.01665 0.00001 0.00073 43 13 C 1S -0.02253 -0.03143 -0.00537 -0.00041 0.00051 44 1PX -0.04067 -0.05456 -0.01028 -0.00084 0.00106 45 1PY -0.05867 -0.07315 -0.00737 -0.00110 0.00150 46 1PZ -0.00755 -0.00742 -0.00547 -0.00007 0.00003 47 14 H 1S -0.00156 -0.00248 0.00091 0.00005 -0.00014 48 15 H 1S -0.00728 -0.00699 0.00000 -0.00011 0.00048 49 16 H 1S 0.01450 0.01793 0.00034 0.00016 -0.00034 50 17 C 1S -0.00212 0.00138 -0.00086 0.01961 0.00456 51 1PX 0.00108 -0.00056 -0.00274 -0.00765 -0.00136 52 1PY -0.00755 0.00406 -0.00362 0.06014 0.01806 53 1PZ 0.00006 0.00014 -0.00210 -0.00579 -0.00320 54 18 H 1S 0.00052 -0.00019 0.00226 -0.01130 -0.00392 55 19 H 1S 0.00023 -0.00018 0.00422 0.00099 -0.00034 56 20 H 1S 0.00070 0.00017 -0.00508 0.00510 0.00314 57 21 H 1S -0.02850 0.00762 0.00261 -0.01288 0.00969 58 22 H 1S -0.01070 0.00841 0.00075 -0.02289 0.01238 11 12 13 14 15 11 1PY 1.04019 12 1PZ -0.00207 1.07144 13 4 C 1S 0.10635 0.02307 1.11547 14 1PX 0.16179 0.05161 -0.03426 0.95766 15 1PY 0.07834 -0.04818 0.05996 -0.02004 1.07312 16 1PZ -0.04881 0.93688 0.00713 0.00264 0.00668 17 5 H 1S 0.00132 -0.00128 -0.01706 0.01481 0.01425 18 6 H 1S 0.54843 0.00643 -0.01462 0.00123 0.00963 19 7 C 1S -0.52224 -0.03212 -0.00242 -0.01827 0.02997 20 1PX 0.26793 0.05881 -0.01235 -0.01177 0.00669 21 1PY -0.48871 -0.04003 -0.00223 -0.02258 0.01989 22 1PZ -0.06040 0.19883 -0.00564 -0.00876 0.00583 23 8 C 1S -0.00053 0.00015 0.03818 -0.04426 -0.02989 24 1PX -0.00072 -0.00475 0.03467 -0.03666 -0.02677 25 1PY -0.00049 0.00536 0.02418 -0.02835 -0.02205 26 1PZ 0.00166 -0.03229 -0.00058 0.00037 0.00092 27 9 O 1S -0.05427 0.00890 0.00927 0.01058 -0.00649 28 1PX -0.07036 -0.02392 -0.01214 -0.02101 0.01447 29 1PY 0.13165 -0.00457 0.02601 0.03585 -0.01503 30 1PZ 0.00522 -0.02983 0.02736 0.03181 -0.01438 31 10 O 1S -0.00024 0.00123 0.00318 -0.00269 -0.00224 32 1PX 0.00006 0.01602 -0.01739 0.01950 0.01522 33 1PY 0.00107 -0.00761 -0.01154 0.01233 0.01137 34 1PZ -0.00266 0.04829 0.00169 -0.00192 -0.00157 35 11 O 1S 0.04685 -0.01225 -0.00473 -0.00287 -0.00073 36 1PX 0.09300 -0.01479 0.00390 0.00801 -0.00002 37 1PY 0.03781 0.01498 -0.00420 0.00115 -0.00192 38 1PZ -0.07375 -0.00790 0.01264 0.01047 -0.00092 39 12 O 1S 0.00026 -0.00289 0.00034 -0.00142 -0.00256 40 1PX -0.00093 0.00920 0.00903 -0.00959 -0.00461 41 1PY 0.00099 -0.01277 -0.00720 0.00732 0.00463 42 1PZ -0.00148 0.02891 -0.00137 0.00119 0.00001 43 13 C 1S -0.00016 0.00136 0.00097 -0.00057 0.00067 44 1PX -0.00018 0.00118 0.00156 -0.00091 0.00116 45 1PY -0.00047 0.00477 0.00289 -0.00201 0.00088 46 1PZ 0.00016 -0.00325 0.00046 -0.00043 -0.00018 47 14 H 1S 0.00029 -0.00542 0.00042 -0.00057 -0.00041 48 15 H 1S -0.00029 0.00443 0.00163 -0.00190 -0.00134 49 16 H 1S 0.00009 -0.00041 -0.00146 0.00141 0.00071 50 17 C 1S -0.03894 0.00540 0.00212 0.00079 -0.00026 51 1PX 0.01753 -0.00805 -0.00120 -0.00035 -0.00073 52 1PY -0.11469 0.00845 0.00642 0.00228 0.00067 53 1PZ 0.00999 -0.00260 -0.00156 -0.00101 0.00025 54 18 H 1S 0.02288 0.00176 -0.00198 -0.00094 0.00022 55 19 H 1S -0.00398 -0.00042 0.00127 0.00131 -0.00001 56 20 H 1S -0.00853 -0.00166 -0.00138 -0.00165 0.00056 57 21 H 1S -0.00301 0.00203 -0.00851 0.02415 0.01930 58 22 H 1S 0.00944 -0.00120 0.55449 -0.17101 0.78742 16 17 18 19 20 16 1PZ 0.90280 17 5 H 1S -0.00089 0.80784 18 6 H 1S -0.00708 -0.00226 0.80391 19 7 C 1S 0.00392 0.00176 -0.02009 1.08771 20 1PX 0.02926 -0.00119 0.05081 -0.03579 0.75469 21 1PY 0.00396 -0.00184 0.01575 0.06988 -0.05067 22 1PZ 0.08037 0.00238 0.01009 0.00781 -0.04300 23 8 C 1S -0.00015 -0.01968 0.00806 -0.00194 0.00159 24 1PX -0.00174 -0.03139 0.00659 -0.00182 0.00133 25 1PY 0.00144 0.03314 0.00546 -0.00154 0.00139 26 1PZ -0.01257 -0.00400 -0.00003 -0.00001 -0.00100 27 9 O 1S 0.00877 0.00035 -0.00501 0.15219 0.32856 28 1PX -0.08939 0.00065 -0.02031 -0.49913 -0.23606 29 1PY 0.02585 0.00162 -0.02254 0.12514 0.33126 30 1PZ -0.10580 -0.00108 -0.02582 0.28039 0.57061 31 10 O 1S 0.00031 -0.00607 0.00037 -0.00018 0.00016 32 1PX -0.00156 -0.00629 -0.00466 0.00107 -0.00029 33 1PY 0.00015 -0.02108 -0.00270 0.00096 -0.00112 34 1PZ -0.00399 0.01346 0.00018 -0.00012 0.00237 35 11 O 1S -0.01873 -0.00394 0.03089 0.09181 -0.17491 36 1PX -0.07332 0.00155 0.02838 0.30173 -0.06580 37 1PY -0.03048 0.00069 0.02438 0.25360 -0.24031 38 1PZ -0.05042 0.00364 -0.04996 -0.23102 0.36270 39 12 O 1S 0.00014 0.03176 0.00018 -0.00042 0.00013 40 1PX 0.00000 -0.02740 0.00143 -0.00057 0.00101 41 1PY 0.00192 0.04908 -0.00129 0.00037 -0.00096 42 1PZ -0.00405 0.02948 -0.00044 -0.00012 0.00151 43 13 C 1S -0.00006 -0.00948 0.00011 0.00013 0.00003 44 1PX 0.00023 -0.01897 0.00024 0.00029 -0.00006 45 1PY -0.00108 -0.02749 0.00043 0.00031 0.00017 46 1PZ 0.00138 -0.00372 0.00012 0.00001 -0.00021 47 14 H 1S 0.00116 -0.00059 0.00014 -0.00004 -0.00027 48 15 H 1S -0.00087 -0.00086 0.00030 -0.00015 0.00035 49 16 H 1S 0.00009 0.01141 -0.00025 0.00003 -0.00006 50 17 C 1S 0.00808 0.00137 -0.00946 0.03085 -0.01073 51 1PX 0.00397 -0.00065 0.00504 -0.03279 0.01064 52 1PY 0.02786 0.00537 -0.03302 0.02785 0.03230 53 1PZ 0.00442 -0.00019 0.00443 0.01641 -0.03304 54 18 H 1S -0.00689 -0.00056 0.01094 0.05505 -0.05254 55 19 H 1S -0.01301 0.00014 -0.00239 -0.00155 0.02322 56 20 H 1S 0.01200 -0.00044 0.00104 -0.01118 -0.00661 57 21 H 1S 0.00022 0.08231 0.00179 0.01447 -0.01548 58 22 H 1S 0.03955 0.01993 -0.01915 0.06553 -0.02645 21 22 23 24 25 21 1PY 0.82706 22 1PZ 0.00202 0.70058 23 8 C 1S -0.00054 -0.00047 1.08512 24 1PX -0.00046 -0.00083 0.06422 0.82532 25 1PY -0.00060 0.00010 0.04365 0.04947 0.77233 26 1PZ -0.00029 -0.00205 -0.00048 -0.01698 0.01731 27 9 O 1S -0.10894 -0.17955 -0.00043 -0.00039 -0.00028 28 1PX 0.30081 0.57124 -0.00051 0.00014 -0.00109 29 1PY 0.33241 -0.12251 -0.00066 -0.00068 -0.00001 30 1PZ -0.10298 0.46415 -0.00031 0.00058 -0.00103 31 10 O 1S 0.00007 -0.00004 0.15217 -0.37043 0.08257 32 1PX 0.00086 0.00169 0.54489 -0.56344 0.18546 33 1PY 0.00048 -0.00079 -0.16172 0.15045 0.42041 34 1PZ 0.00038 0.00545 -0.14436 0.29728 -0.12944 35 11 O 1S -0.19707 0.14023 0.00132 0.00133 0.00073 36 1PX -0.35341 0.37815 -0.00020 0.00045 -0.00038 37 1PY -0.17884 0.25351 0.00021 0.00040 -0.00006 38 1PZ 0.32779 0.17879 -0.00183 -0.00129 -0.00143 39 12 O 1S -0.00028 -0.00036 0.09288 0.08432 -0.27347 40 1PX 0.00010 0.00094 -0.18281 0.08748 0.27946 41 1PY -0.00029 -0.00132 0.39465 0.15087 -0.51253 42 1PZ 0.00014 0.00355 0.13902 0.11125 -0.30313 43 13 C 1S 0.00010 0.00021 0.03005 0.00416 -0.01688 44 1PX 0.00017 0.00021 0.04327 0.00281 0.00001 45 1PY 0.00026 0.00076 0.00554 -0.02688 0.04883 46 1PZ -0.00001 -0.00053 -0.00823 -0.01400 0.01962 47 14 H 1S -0.00007 -0.00074 -0.00002 -0.00813 0.00837 48 15 H 1S 0.00001 0.00056 -0.01217 -0.00102 0.00949 49 16 H 1S -0.00007 0.00000 0.05481 0.02165 -0.08386 50 17 C 1S -0.01250 0.00790 -0.00039 -0.00047 -0.00027 51 1PX 0.00912 -0.03179 0.00017 0.00016 0.00024 52 1PY 0.02708 -0.02812 -0.00177 -0.00192 -0.00095 53 1PZ -0.01521 -0.01130 0.00017 0.00008 0.00015 54 18 H 1S -0.06253 0.03254 0.00037 0.00038 0.00014 55 19 H 1S 0.00591 0.03756 -0.00012 0.00000 -0.00018 56 20 H 1S 0.00539 -0.03804 0.00010 0.00000 0.00016 57 21 H 1S -0.00132 0.00212 -0.02100 -0.01607 -0.01661 58 22 H 1S 0.05842 0.01155 0.00009 -0.00023 -0.00161 26 27 28 29 30 26 1PZ 0.68144 27 9 O 1S -0.00020 1.85233 28 1PX 0.00420 0.25014 1.36584 29 1PY -0.00116 -0.09412 0.10854 1.78627 30 1PZ 0.00458 -0.13660 0.07409 -0.10842 1.49307 31 10 O 1S 0.09100 -0.00001 -0.00022 -0.00001 -0.00007 32 1PX 0.30469 0.00045 -0.00193 0.00070 -0.00182 33 1PY -0.12080 0.00010 0.00123 -0.00029 0.00134 34 1PZ 0.69838 0.00044 -0.00643 0.00153 -0.00730 35 11 O 1S 0.00036 0.03628 -0.00054 0.11586 -0.02000 36 1PX 0.00381 -0.00351 0.05901 0.12738 -0.22597 37 1PY 0.00134 0.04304 0.00380 0.06091 -0.05958 38 1PZ 0.00214 -0.00584 -0.20596 -0.13582 -0.12666 39 12 O 1S -0.08586 -0.00006 0.00031 0.00009 0.00040 40 1PX 0.14474 -0.00001 -0.00130 0.00014 -0.00150 41 1PY -0.27236 -0.00005 0.00183 -0.00014 0.00189 42 1PZ 0.35496 0.00030 -0.00391 0.00106 -0.00444 43 13 C 1S -0.00370 0.00002 -0.00014 -0.00003 -0.00024 44 1PX -0.00992 0.00002 -0.00008 -0.00011 -0.00024 45 1PY 0.02693 0.00006 -0.00059 -0.00007 -0.00082 46 1PZ -0.02620 -0.00005 0.00046 -0.00012 0.00053 47 14 H 1S -0.04372 -0.00007 0.00074 -0.00017 0.00086 48 15 H 1S 0.03744 0.00003 -0.00065 0.00012 -0.00071 49 16 H 1S -0.01453 0.00001 0.00007 0.00006 0.00005 50 17 C 1S -0.00025 -0.01013 0.01860 -0.00604 -0.01159 51 1PX -0.00049 -0.00105 -0.00452 0.01059 0.00232 52 1PY -0.00088 -0.01736 0.01105 -0.08609 0.00903 53 1PZ -0.00039 0.00171 0.00794 0.01495 0.00126 54 18 H 1S 0.00038 0.01041 0.00881 0.01282 -0.00204 55 19 H 1S 0.00066 0.00304 -0.02587 -0.00949 -0.02755 56 20 H 1S -0.00079 0.00327 0.00820 -0.01378 0.04030 57 21 H 1S -0.00101 0.00195 0.00002 -0.00193 0.00378 58 22 H 1S -0.00064 0.00449 0.01261 -0.02507 -0.01037 31 32 33 34 35 31 10 O 1S 1.85227 32 1PX -0.28727 1.33243 33 1PY 0.05282 0.12133 1.79684 34 1PZ 0.06865 0.06600 0.04442 1.52196 35 11 O 1S 0.00023 -0.00042 -0.00010 -0.00070 1.85049 36 1PX -0.00019 -0.00200 0.00049 -0.00552 -0.21444 37 1PY -0.00004 -0.00080 0.00023 -0.00202 0.07306 38 1PZ -0.00029 -0.00048 0.00091 -0.00341 0.12207 39 12 O 1S 0.03635 0.05162 0.10374 0.01710 -0.00006 40 1PX 0.02237 0.05600 -0.15600 -0.10519 -0.00018 41 1PY 0.03661 -0.01884 0.16330 0.11347 -0.00035 42 1PZ 0.00568 -0.06815 0.14275 -0.22382 -0.00060 43 13 C 1S -0.01045 -0.02091 0.00552 0.00646 -0.00008 44 1PX -0.00697 -0.03153 -0.03799 -0.00586 -0.00009 45 1PY -0.01622 -0.03785 -0.06070 -0.00852 -0.00010 46 1PZ -0.00060 -0.00183 -0.01678 0.00405 0.00008 47 14 H 1S 0.00309 0.01114 -0.01488 0.03379 0.00009 48 15 H 1S 0.00352 -0.00519 -0.01687 -0.04078 -0.00002 49 16 H 1S 0.01040 -0.00203 0.01552 -0.00166 -0.00012 50 17 C 1S -0.00009 0.00010 0.00010 0.00036 0.07679 51 1PX 0.00008 0.00020 -0.00018 0.00052 -0.06392 52 1PY -0.00033 0.00056 0.00015 0.00126 0.28457 53 1PZ 0.00003 0.00009 -0.00011 0.00047 -0.00723 54 18 H 1S 0.00003 -0.00030 -0.00002 -0.00052 -0.01998 55 19 H 1S -0.00003 -0.00024 0.00017 -0.00095 0.02019 56 20 H 1S 0.00006 0.00038 -0.00016 0.00107 0.02853 57 21 H 1S -0.00117 0.01054 0.00166 -0.00131 0.01097 58 22 H 1S -0.00015 -0.00079 0.00044 0.00068 -0.00456 36 37 38 39 40 36 1PX 1.58608 37 1PY 0.00093 1.27849 38 1PZ 0.15108 0.09127 1.72072 39 12 O 1S 0.00108 0.00004 0.00035 1.85001 40 1PX 0.00004 -0.00066 -0.00070 0.24476 1.48383 41 1PY 0.00164 0.00054 0.00147 -0.05253 -0.09219 42 1PZ -0.00299 -0.00126 -0.00188 -0.06510 0.05143 43 13 C 1S -0.00025 -0.00007 -0.00008 0.07754 -0.27824 44 1PX -0.00045 -0.00004 -0.00010 0.19154 -0.38366 45 1PY -0.00098 -0.00020 -0.00046 0.22113 -0.52675 46 1PZ 0.00035 0.00014 0.00023 0.01491 -0.02975 47 14 H 1S 0.00068 0.00023 0.00039 0.01927 0.02220 48 15 H 1S -0.00039 -0.00021 -0.00039 0.02969 0.05346 49 16 H 1S 0.00014 0.00002 0.00016 -0.01969 0.01475 50 17 C 1S 0.12719 -0.34046 -0.02241 -0.00017 -0.00024 51 1PX 0.01777 0.21202 0.01647 0.00006 0.00027 52 1PY 0.33308 -0.71728 -0.07102 -0.00021 -0.00021 53 1PZ -0.00408 0.00527 0.09872 -0.00004 0.00012 54 18 H 1S -0.01852 -0.00347 0.00195 0.00003 0.00006 55 19 H 1S 0.00268 0.02481 0.06610 0.00006 -0.00016 56 20 H 1S -0.06148 0.01090 -0.02464 -0.00012 0.00017 57 21 H 1S -0.06060 0.01246 -0.01307 0.00899 0.02441 58 22 H 1S -0.01554 -0.00292 0.00671 -0.00205 0.00023 41 42 43 44 45 41 1PY 1.31061 42 1PZ -0.11188 1.79313 43 13 C 1S -0.23625 -0.00063 1.10451 44 1PX -0.38983 0.00553 -0.08934 0.98399 45 1PY -0.31500 0.00574 -0.09570 -0.19370 0.93308 46 1PZ -0.02396 0.09830 -0.00707 -0.00815 -0.01673 47 14 H 1S 0.01322 -0.06637 0.52619 -0.17799 -0.18861 48 15 H 1S -0.01557 0.03820 0.52577 -0.64987 0.30783 49 16 H 1S -0.01177 0.00536 0.52478 0.39140 -0.60868 50 17 C 1S 0.00015 0.00014 0.00000 0.00007 0.00023 51 1PX -0.00025 0.00037 0.00006 -0.00002 -0.00008 52 1PY 0.00040 0.00087 0.00020 0.00029 0.00023 53 1PZ -0.00014 0.00022 0.00001 0.00003 0.00006 54 18 H 1S -0.00005 -0.00026 -0.00001 0.00004 -0.00006 55 19 H 1S 0.00024 -0.00057 -0.00003 -0.00001 -0.00012 56 20 H 1S -0.00035 0.00062 0.00006 0.00006 0.00010 57 21 H 1S 0.00935 0.00602 0.00273 0.00157 0.00088 58 22 H 1S 0.00057 -0.00053 0.00120 0.00224 0.00276 46 47 48 49 50 46 1PZ 1.15332 47 14 H 1S 0.79070 0.85369 48 15 H 1S -0.41665 0.00316 0.84677 49 16 H 1S -0.40500 -0.00035 0.00332 0.84437 50 17 C 1S 0.00000 -0.00005 0.00000 0.00002 1.10519 51 1PX -0.00004 -0.00006 0.00005 -0.00007 0.03260 52 1PY -0.00011 -0.00018 -0.00004 0.00013 -0.12681 53 1PZ -0.00005 -0.00005 0.00006 -0.00003 0.00231 54 18 H 1S 0.00006 0.00011 -0.00003 0.00011 0.52472 55 19 H 1S 0.00006 0.00011 -0.00010 0.00011 0.52648 56 20 H 1S -0.00008 -0.00013 0.00009 -0.00004 0.52594 57 21 H 1S -0.00041 0.00079 0.00095 0.00299 0.00840 58 22 H 1S 0.00017 -0.00012 -0.00028 -0.00013 0.00364 51 52 53 54 55 51 1PX 1.13693 52 1PY 0.08680 0.78171 53 1PZ 0.00206 0.00748 1.15351 54 18 H 1S -0.53111 -0.33565 0.54050 0.84187 55 19 H 1S -0.10758 -0.26706 -0.78039 0.00029 0.85247 56 20 H 1S 0.79147 -0.03428 0.25131 0.00357 0.00328 57 21 H 1S -0.00517 0.01404 -0.00018 0.00357 0.00259 58 22 H 1S -0.00133 0.01261 -0.00097 -0.00278 0.00033 56 57 58 56 20 H 1S 0.84693 57 21 H 1S 0.00404 0.81108 58 22 H 1S 0.00211 0.06739 0.84448 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12145 2 1PX 0.00000 0.94621 3 1PY 0.00000 0.00000 1.08952 4 1PZ 0.00000 0.00000 0.00000 0.87299 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12668 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99971 7 1PY 0.00000 1.09653 8 1PZ 0.00000 0.00000 1.09235 9 3 C 1S 0.00000 0.00000 0.00000 1.12900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05065 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04019 12 1PZ 0.00000 1.07144 13 4 C 1S 0.00000 0.00000 1.11547 14 1PX 0.00000 0.00000 0.00000 0.95766 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07312 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.90280 17 5 H 1S 0.00000 0.80784 18 6 H 1S 0.00000 0.00000 0.80391 19 7 C 1S 0.00000 0.00000 0.00000 1.08771 20 1PX 0.00000 0.00000 0.00000 0.00000 0.75469 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.82706 22 1PZ 0.00000 0.70058 23 8 C 1S 0.00000 0.00000 1.08512 24 1PX 0.00000 0.00000 0.00000 0.82532 25 1PY 0.00000 0.00000 0.00000 0.00000 0.77233 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.68144 27 9 O 1S 0.00000 1.85233 28 1PX 0.00000 0.00000 1.36584 29 1PY 0.00000 0.00000 0.00000 1.78627 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.49307 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 O 1S 1.85227 32 1PX 0.00000 1.33243 33 1PY 0.00000 0.00000 1.79684 34 1PZ 0.00000 0.00000 0.00000 1.52196 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 1.85049 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.58608 37 1PY 0.00000 1.27849 38 1PZ 0.00000 0.00000 1.72072 39 12 O 1S 0.00000 0.00000 0.00000 1.85001 40 1PX 0.00000 0.00000 0.00000 0.00000 1.48383 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.31061 42 1PZ 0.00000 1.79313 43 13 C 1S 0.00000 0.00000 1.10451 44 1PX 0.00000 0.00000 0.00000 0.98399 45 1PY 0.00000 0.00000 0.00000 0.00000 0.93308 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.15332 47 14 H 1S 0.00000 0.85369 48 15 H 1S 0.00000 0.00000 0.84677 49 16 H 1S 0.00000 0.00000 0.00000 0.84437 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 1.10519 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.13693 52 1PY 0.00000 0.78171 53 1PZ 0.00000 0.00000 1.15351 54 18 H 1S 0.00000 0.00000 0.00000 0.84187 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.85247 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84693 57 21 H 1S 0.00000 0.81108 58 22 H 1S 0.00000 0.00000 0.84448 Gross orbital populations: 1 1 1 C 1S 1.12145 2 1PX 0.94621 3 1PY 1.08952 4 1PZ 0.87299 5 2 C 1S 1.12668 6 1PX 0.99971 7 1PY 1.09653 8 1PZ 1.09235 9 3 C 1S 1.12900 10 1PX 1.05065 11 1PY 1.04019 12 1PZ 1.07144 13 4 C 1S 1.11547 14 1PX 0.95766 15 1PY 1.07312 16 1PZ 0.90280 17 5 H 1S 0.80784 18 6 H 1S 0.80391 19 7 C 1S 1.08771 20 1PX 0.75469 21 1PY 0.82706 22 1PZ 0.70058 23 8 C 1S 1.08512 24 1PX 0.82532 25 1PY 0.77233 26 1PZ 0.68144 27 9 O 1S 1.85233 28 1PX 1.36584 29 1PY 1.78627 30 1PZ 1.49307 31 10 O 1S 1.85227 32 1PX 1.33243 33 1PY 1.79684 34 1PZ 1.52196 35 11 O 1S 1.85049 36 1PX 1.58608 37 1PY 1.27849 38 1PZ 1.72072 39 12 O 1S 1.85001 40 1PX 1.48383 41 1PY 1.31061 42 1PZ 1.79313 43 13 C 1S 1.10451 44 1PX 0.98399 45 1PY 0.93308 46 1PZ 1.15332 47 14 H 1S 0.85369 48 15 H 1S 0.84677 49 16 H 1S 0.84437 50 17 C 1S 1.10519 51 1PX 1.13693 52 1PY 0.78171 53 1PZ 1.15351 54 18 H 1S 0.84187 55 19 H 1S 0.85247 56 20 H 1S 0.84693 57 21 H 1S 0.81108 58 22 H 1S 0.84448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.315262 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.291291 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.049046 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.807841 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803915 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 3.370044 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.364207 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.497507 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.503496 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.435769 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.437582 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174895 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853687 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846765 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844367 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.177339 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841868 19 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.852468 0.000000 0.000000 0.000000 20 H 0.000000 0.846933 0.000000 0.000000 21 H 0.000000 0.000000 0.811080 0.000000 22 H 0.000000 0.000000 0.000000 0.844476 Mulliken charges: 1 1 C -0.030161 2 C -0.315262 3 C -0.291291 4 C -0.049046 5 H 0.192159 6 H 0.196085 7 C 0.629956 8 C 0.635793 9 O -0.497507 10 O -0.503496 11 O -0.435769 12 O -0.437582 13 C -0.174895 14 H 0.146313 15 H 0.153235 16 H 0.155633 17 C -0.177339 18 H 0.158132 19 H 0.147532 20 H 0.153067 21 H 0.188920 22 H 0.155524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158759 2 C -0.123103 3 C -0.095206 4 C 0.106478 7 C 0.629956 8 C 0.635793 9 O -0.497507 10 O -0.503496 11 O -0.435769 12 O -0.437582 13 C 0.280285 17 C 0.281393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= -0.8638 Z= 0.4163 Tot= 0.9904 N-N= 4.022959652952D+02 E-N=-7.203322177862D+02 KE=-3.911908505745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188901 -0.966076 2 O -1.184210 -0.965260 3 O -1.128250 -0.919322 4 O -1.123281 -0.913187 5 O -1.071976 -1.044151 6 O -1.031242 -0.976677 7 O -0.959544 -0.899265 8 O -0.932521 -0.894200 9 O -0.870167 -0.826440 10 O -0.815504 -0.740785 11 O -0.755531 -0.675070 12 O -0.734143 -0.657694 13 O -0.667442 -0.569318 14 O -0.646143 -0.535272 15 O -0.623616 -0.491207 16 O -0.620677 -0.510603 17 O -0.615225 -0.507619 18 O -0.604435 -0.491183 19 O -0.578364 -0.516461 20 O -0.552536 -0.484039 21 O -0.539284 -0.472638 22 O -0.534755 -0.466802 23 O -0.526683 -0.466440 24 O -0.519864 -0.461756 25 O -0.493286 -0.430854 26 O -0.482827 -0.384558 27 O -0.471183 -0.425322 28 O -0.465376 -0.429248 29 O -0.423697 -0.280428 30 O -0.420610 -0.277731 31 O -0.414045 -0.250264 32 O -0.409535 -0.252647 33 O -0.388248 -0.377026 34 V -0.053195 -0.297727 35 V 0.003475 -0.235480 36 V 0.032365 -0.200378 37 V 0.039099 -0.196108 38 V 0.042459 -0.191466 39 V 0.052864 -0.221944 40 V 0.096565 -0.196760 41 V 0.104615 -0.172402 42 V 0.121028 -0.112030 43 V 0.123858 -0.108965 44 V 0.137585 -0.168583 45 V 0.142730 -0.160955 46 V 0.157417 -0.087369 47 V 0.169952 -0.108911 48 V 0.174547 -0.247776 49 V 0.182916 -0.176409 50 V 0.185112 -0.257375 51 V 0.185885 -0.248392 52 V 0.188147 -0.240295 53 V 0.188285 -0.231544 54 V 0.190317 -0.230789 55 V 0.191136 -0.238853 56 V 0.202058 -0.267605 57 V 0.204315 -0.262774 58 V 0.205977 -0.254766 Total kinetic energy from orbitals=-3.911908505745D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H10O4|JJR115|23-Feb-201 8|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=gr id=ultrafine pop=full||extension optimisation to a minimum frozen tran sition state jjr115||0,1|C,-0.0736895953,1.0311275176,-0.4423373176|C, 1.0461231134,1.5936977586,-0.9468520667|C,-2.5547511662,1.1438893435,0 .1094828028|C,-1.4101765146,1.6634154011,-0.3842092222|H,1.0709853091, 2.5982786758,-1.3783583655|H,-3.4868786176,1.7212378777,0.1013651622|C ,-2.7171224302,-0.1844144072,0.7378041902|C,2.3518278576,0.9070988752, -0.9878122816|O,-3.4863173419,-0.4921421344,1.6178540837|O,3.333593583 6,1.2221127568,-1.619572478|O,-1.8668921017,-1.1096692226,0.1663624559 |O,2.3502725607,-0.2014674722,-0.1632371949|C,3.5786334755,-0.97602358 2,-0.1196300004|H,3.6850796248,-1.5238619437,-1.0607904192|H,4.4373534 387,-0.315305843,0.0427747351|H,3.4099754718,-1.645411924,0.730050328| C,-1.9343513001,-2.4641481966,0.6897485407|H,-1.3139446703,-3.02406988 74,-0.0179566535|H,-1.5185782778,-2.4764477969,1.7017928848|H,-2.97190 05518,-2.8149644279,0.6927542868|H,-0.0312008858,0.0035755353,-0.03312 93405|H,-1.4430819818,2.6837490964,-0.7961181301||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.2227907|RMSD=9.042e-009|RMSF=3.299e-003|Dipole=-0 .0469804,-0.3855599,-0.0310376|PG=C01 [X(C8H10O4)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:42:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.chk" ------------------------------------------------------------------ extension optimisation to a minimum frozen transition state jjr115 ------------------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0736895953,1.0311275176,-0.4423373176 C,0,1.0461231134,1.5936977586,-0.9468520667 C,0,-2.5547511662,1.1438893435,0.1094828028 C,0,-1.4101765146,1.6634154011,-0.3842092222 H,0,1.0709853091,2.5982786758,-1.3783583655 H,0,-3.4868786176,1.7212378777,0.1013651622 C,0,-2.7171224302,-0.1844144072,0.7378041902 C,0,2.3518278576,0.9070988752,-0.9878122816 O,0,-3.4863173419,-0.4921421344,1.6178540837 O,0,3.3335935836,1.2221127568,-1.619572478 O,0,-1.8668921017,-1.1096692226,0.1663624559 O,0,2.3502725607,-0.2014674722,-0.1632371949 C,0,3.5786334755,-0.976023582,-0.1196300004 H,0,3.6850796248,-1.5238619437,-1.0607904192 H,0,4.4373534387,-0.315305843,0.0427747351 H,0,3.4099754718,-1.645411924,0.730050328 C,0,-1.9343513001,-2.4641481966,0.6897485407 H,0,-1.3139446703,-3.0240698874,-0.0179566535 H,0,-1.5185782778,-2.4764477969,1.7017928848 H,0,-2.9719005518,-2.8149644279,0.6927542868 H,0,-0.0312008858,0.0035755353,-0.0331293405 H,0,-1.4430819818,2.6837490964,-0.7961181301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3509 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4797 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.1069 calculate D2E/DX2 analytically ! ! R4 R(2,3) 3.7795 frozen, calculate D2E/DX2 analyt! ! R5 R(2,5) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3504 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0965 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4784 calculate D2E/DX2 analytically ! ! R10 R(4,22) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.2087 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3804 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.2092 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.3816 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.4536 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4528 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0956 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.8341 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 119.5279 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 114.6363 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.2798 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.3678 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 113.347 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 121.0137 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 126.4503 calculate D2E/DX2 analytically ! ! A9 A(6,3,7) 112.5123 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 127.9896 calculate D2E/DX2 analytically ! ! A11 A(1,4,22) 114.1027 calculate D2E/DX2 analytically ! ! A12 A(3,4,22) 117.9067 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 127.4538 calculate D2E/DX2 analytically ! ! A14 A(3,7,11) 111.0175 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 121.5164 calculate D2E/DX2 analytically ! ! A16 A(2,8,10) 127.7072 calculate D2E/DX2 analytically ! ! A17 A(2,8,12) 110.8386 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 121.4497 calculate D2E/DX2 analytically ! ! A19 A(7,11,17) 116.546 calculate D2E/DX2 analytically ! ! A20 A(8,12,13) 116.4065 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 108.8667 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 110.2201 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 102.6518 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 110.6831 calculate D2E/DX2 analytically ! ! A25 A(14,13,16) 112.1133 calculate D2E/DX2 analytically ! ! A26 A(15,13,16) 111.9902 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 102.5588 calculate D2E/DX2 analytically ! ! A28 A(11,17,19) 109.0176 calculate D2E/DX2 analytically ! ! A29 A(11,17,20) 110.0843 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 112.13 calculate D2E/DX2 analytically ! ! A31 A(18,17,20) 112.0045 calculate D2E/DX2 analytically ! ! A32 A(19,17,20) 110.7213 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.3574 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -179.4593 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,5) 179.1427 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,8) 0.0407 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -179.9431 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,22) -0.3043 calculate D2E/DX2 analytically ! ! D7 D(21,1,4,3) 0.5355 calculate D2E/DX2 analytically ! ! D8 D(21,1,4,22) -179.8257 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,10) 165.6784 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,12) -15.0893 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,10) -13.5038 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,12) 165.7285 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,1) 179.5392 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,22) -0.0877 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 1.4485 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,22) -178.1784 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,9) 148.1198 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,11) -33.1581 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,9) -30.1089 calculate D2E/DX2 analytically ! ! D20 D(6,3,7,11) 148.6132 calculate D2E/DX2 analytically ! ! D21 D(3,7,11,17) -179.5696 calculate D2E/DX2 analytically ! ! D22 D(9,7,11,17) -0.7596 calculate D2E/DX2 analytically ! ! D23 D(2,8,12,13) 179.5495 calculate D2E/DX2 analytically ! ! D24 D(10,8,12,13) -1.1624 calculate D2E/DX2 analytically ! ! D25 D(7,11,17,18) 170.8199 calculate D2E/DX2 analytically ! ! D26 D(7,11,17,19) -70.1671 calculate D2E/DX2 analytically ! ! D27 D(7,11,17,20) 51.4679 calculate D2E/DX2 analytically ! ! D28 D(8,12,13,14) -72.4515 calculate D2E/DX2 analytically ! ! D29 D(8,12,13,15) 49.1247 calculate D2E/DX2 analytically ! ! D30 D(8,12,13,16) 168.5739 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073690 1.031128 -0.442337 2 6 0 1.046123 1.593698 -0.946852 3 6 0 -2.554751 1.143889 0.109483 4 6 0 -1.410177 1.663415 -0.384209 5 1 0 1.070985 2.598279 -1.378358 6 1 0 -3.486879 1.721238 0.101365 7 6 0 -2.717122 -0.184414 0.737804 8 6 0 2.351828 0.907099 -0.987812 9 8 0 -3.486317 -0.492142 1.617854 10 8 0 3.333594 1.222113 -1.619572 11 8 0 -1.866892 -1.109669 0.166362 12 8 0 2.350273 -0.201467 -0.163237 13 6 0 3.578633 -0.976024 -0.119630 14 1 0 3.685080 -1.523862 -1.060790 15 1 0 4.437353 -0.315306 0.042775 16 1 0 3.409975 -1.645412 0.730050 17 6 0 -1.934351 -2.464148 0.689749 18 1 0 -1.313945 -3.024070 -0.017957 19 1 0 -1.518578 -2.476448 1.701793 20 1 0 -2.971901 -2.814964 0.692754 21 1 0 -0.031201 0.003576 -0.033129 22 1 0 -1.443082 2.683749 -0.796118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350926 0.000000 3 C 2.544187 3.779480 0.000000 4 C 1.479650 2.520880 1.350441 0.000000 5 H 2.154618 1.093617 4.180297 2.831690 0.000000 6 H 3.524447 4.654367 1.096476 2.133499 4.871643 7 C 3.139747 4.490186 1.478358 2.526162 5.154734 8 C 2.489189 1.475792 5.033353 3.884460 2.157121 9 O 4.267408 5.609943 2.412384 3.600701 6.268732 10 O 3.609977 2.413120 6.137455 4.921811 2.659213 11 O 2.858164 4.127117 2.356886 2.863864 4.976561 12 O 2.733639 2.353184 5.093488 4.203284 3.309331 13 C 4.179983 3.701537 6.493453 5.650209 4.544044 14 H 4.586807 4.086105 6.886358 6.047986 4.891460 15 H 4.732624 4.015482 7.143054 6.187993 4.673439 16 H 4.546898 4.346450 6.613869 5.951788 5.284427 17 C 4.118329 5.294129 3.706688 4.297083 6.239974 18 H 4.261802 5.268448 4.350601 4.702757 6.256947 19 H 4.357532 5.491730 4.088514 4.636984 6.476575 20 H 4.947776 6.186204 4.023275 4.863612 7.066657 21 H 1.106851 2.126971 2.772897 2.186298 3.123610 22 H 2.175214 2.721594 2.104065 1.100833 2.582023 6 7 8 9 10 6 H 0.000000 7 C 2.151532 0.000000 8 C 5.994966 5.464742 0.000000 9 O 2.683056 1.208654 6.544564 0.000000 10 O 7.051921 6.644299 1.209222 7.741498 0.000000 11 O 3.262302 1.380411 4.816334 2.260687 5.972589 12 O 6.151353 5.146908 1.381610 6.109219 2.261507 13 C 7.566077 6.402998 2.409345 7.291538 2.672391 14 H 7.957277 6.783602 2.773528 7.724540 2.824209 15 H 8.181956 7.189348 2.627889 8.080638 2.518996 16 H 7.700401 6.298881 3.253619 7.048197 3.707999 17 C 4.502665 2.410856 5.705335 2.675591 6.831744 18 H 5.220520 3.256336 5.461922 3.715607 6.495756 19 H 4.904706 2.760290 5.801931 2.795803 6.946538 20 H 4.603485 2.643243 6.709705 2.552633 7.836077 21 H 3.861368 2.800688 2.721507 3.861258 3.914521 22 H 2.430845 3.493202 4.194589 4.482004 5.062715 11 12 13 14 15 11 O 0.000000 12 O 4.326424 0.000000 13 C 5.454668 1.452828 0.000000 14 H 5.701039 2.082316 1.094185 0.000000 15 H 6.355297 2.100311 1.095593 1.801216 0.000000 16 H 5.333863 2.001477 1.094752 1.815921 1.815774 17 C 1.453650 4.919889 5.767375 5.960413 6.755347 18 H 2.001163 4.627600 5.304918 5.322440 6.357556 19 H 2.084935 4.860235 5.616976 5.968027 6.549504 20 H 2.099086 5.990711 6.852092 7.004088 7.846516 21 H 2.156125 2.393823 3.741390 4.147275 4.480561 22 H 3.936497 4.807760 6.250536 6.638681 6.654141 16 17 18 19 20 16 H 0.000000 17 C 5.406827 0.000000 18 H 4.977513 1.095109 0.000000 19 H 5.091713 1.094190 1.816398 0.000000 20 H 6.488265 1.095258 1.815944 1.801360 0.000000 21 H 3.891439 3.199093 3.288206 3.372353 4.137486 22 H 6.680044 5.380520 5.762066 5.733489 5.898294 21 22 21 H 0.000000 22 H 3.123922 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236136 0.990249 0.016489 2 6 0 -1.524163 1.393982 0.071137 3 6 0 2.252010 1.519704 -0.024647 4 6 0 0.950127 1.874549 0.028985 5 1 0 -1.821533 2.444309 0.137335 6 1 0 3.044842 2.277063 -0.015413 7 6 0 2.783696 0.145026 -0.139149 8 6 0 -2.667991 0.461458 0.066744 9 8 0 3.797643 -0.206961 -0.694902 10 8 0 -3.819311 0.701873 0.347601 11 8 0 1.969956 -0.756762 0.516702 12 8 0 -2.271932 -0.800279 -0.333259 13 6 0 -3.305815 -1.820252 -0.371344 14 1 0 -3.570190 -2.094550 0.654378 15 1 0 -4.183990 -1.449305 -0.911281 16 1 0 -2.813748 -2.640696 -0.903533 17 6 0 2.387662 -2.148815 0.488291 18 1 0 1.698424 -2.618770 1.197766 19 1 0 2.262966 -2.537843 -0.526776 20 1 0 3.430735 -2.235168 0.810984 21 1 0 -0.005099 -0.090979 -0.035351 22 1 0 0.710403 2.947568 0.083719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6424626 0.4269953 0.3506701 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.446232779674 1.871298883150 0.031160473511 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.880251470792 2.634243950941 0.134429304987 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 4.255682151292 2.871825239658 -0.046576093148 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.795479989789 3.542384638415 0.054773119001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.442198428463 4.619075188867 0.259526324067 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 5.753916941305 4.303024809754 -0.029126272101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 5.260423448904 0.274058530578 -0.262953127179 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -5.041771592753 0.872029274203 0.126127805457 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 7.176506015496 -0.391100017745 -1.313173998305 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 31 - 34 -7.217451653440 1.326347624677 0.656871322510 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 3.722677427676 -1.430072379731 0.976425584100 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 -4.293329627131 -1.512308608382 -0.629768867487 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 43 - 46 -6.247085526284 -3.439777913078 -0.701739290467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 47 - 47 -6.746681050804 -3.958126632355 1.236595743438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 48 - 48 -7.906594670370 -2.738789200646 -1.722070725175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -5.317212367419 -4.990191484014 -1.707430077524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 50 - 53 4.512027346832 -4.060671285579 0.922735364769 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 54 - 54 3.209556388482 -4.948758755495 2.263450537231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 4.276386133792 -4.795828638201 -0.995462301498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 6.483149894639 -4.223856192506 1.532537413567 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -0.009636514665 -0.171926019085 -0.066803898816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 1.342466968806 5.570096063397 0.158205588677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.2959652952 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension opt to a minimum frozen transition state jjr115.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) = -0.222790675756 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9943 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=2.73D-01 Max=5.80D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=5.17D-02 Max=5.09D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=9.36D-03 Max=5.73D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.51D-03 Max=9.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.56D-04 Max=1.60D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.42D-05 Max=2.90D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=6.74D-06 Max=4.19D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.03D-06 Max=8.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=1.82D-07 Max=1.56D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.06D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=4.40D-09 Max=4.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.62 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 -- -1.18890 -1.18421 -1.12825 -1.12328 -1.07198 Alpha occ. eigenvalues -- -1.03124 -0.95954 -0.93252 -0.87017 -0.81550 Alpha occ. eigenvalues -- -0.75553 -0.73414 -0.66744 -0.64614 -0.62362 Alpha occ. eigenvalues -- -0.62068 -0.61523 -0.60444 -0.57836 -0.55254 Alpha occ. eigenvalues -- -0.53928 -0.53476 -0.52668 -0.51986 -0.49329 Alpha occ. eigenvalues -- -0.48283 -0.47118 -0.46538 -0.42370 -0.42061 Alpha occ. eigenvalues -- -0.41405 -0.40953 -0.38825 Alpha virt. eigenvalues -- -0.05319 0.00348 0.03237 0.03910 0.04246 Alpha virt. eigenvalues -- 0.05286 0.09656 0.10461 0.12103 0.12386 Alpha virt. eigenvalues -- 0.13759 0.14273 0.15742 0.16995 0.17455 Alpha virt. eigenvalues -- 0.18292 0.18511 0.18589 0.18815 0.18829 Alpha virt. eigenvalues -- 0.19032 0.19114 0.20206 0.20431 0.20598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18890 -1.18421 -1.12825 -1.12328 -1.07198 1 1 C 1S 0.00236 0.00882 0.08306 0.07014 0.44629 2 1PX 0.00617 -0.02536 0.01174 -0.03118 0.00336 3 1PY -0.00263 -0.00531 0.00203 -0.00576 0.07449 4 1PZ -0.00096 0.00168 0.00037 -0.00202 0.00356 5 2 C 1S -0.00371 0.10290 0.04447 0.06193 0.34027 6 1PX 0.00090 -0.08896 0.02226 0.02999 0.10729 7 1PY 0.00027 -0.04654 -0.01614 -0.05550 -0.04204 8 1PZ -0.00013 0.00498 -0.00305 -0.01331 -0.00447 9 3 C 1S 0.10327 -0.00509 0.06917 0.00258 0.38197 10 1PX 0.05228 0.00398 -0.05294 0.00119 -0.12461 11 1PY -0.08322 -0.00135 -0.03323 0.00549 -0.00816 12 1PZ -0.01671 -0.00039 0.01982 -0.00391 0.00117 13 4 C 1S 0.01088 -0.01009 0.08944 0.01661 0.47097 14 1PX 0.01772 -0.00083 0.00924 -0.01319 0.01575 15 1PY -0.01497 0.00173 -0.02944 -0.00454 -0.07837 16 1PZ -0.00394 0.00022 0.00290 -0.00118 -0.00517 17 5 H 1S -0.00162 0.04166 0.01074 -0.00047 0.12288 18 6 H 1S 0.04183 -0.00127 0.00352 0.00357 0.12772 19 7 C 1S 0.49928 0.00534 0.08396 -0.01173 0.13521 20 1PX 0.21625 0.00514 -0.28129 0.05205 -0.06926 21 1PY -0.13749 -0.00338 -0.11833 0.02928 0.14043 22 1PZ -0.10638 -0.00229 0.18824 -0.03765 0.00473 23 8 C 1S -0.00750 0.49944 0.02520 0.07893 0.11418 24 1PX 0.00345 -0.27171 0.05117 0.22139 0.10154 25 1PY -0.00043 -0.00665 -0.04605 -0.26197 0.07379 26 1PZ -0.00074 0.04942 -0.02066 -0.10786 0.00266 27 9 O 1S 0.65017 0.01113 -0.33961 0.06607 -0.04348 28 1PX -0.28611 -0.00421 0.05249 -0.01085 -0.01771 29 1PY 0.08373 0.00108 -0.07595 0.01646 0.04024 30 1PZ 0.16049 0.00245 -0.01981 0.00350 -0.00017 31 10 O 1S -0.00903 0.64806 -0.06703 -0.34370 -0.02917 32 1PX -0.00461 0.31766 -0.01468 -0.08828 0.02969 33 1PY 0.00104 -0.08238 -0.00649 -0.03948 0.02134 34 1PZ 0.00115 -0.08215 0.00138 0.00706 0.00080 35 11 O 1S 0.25451 0.00249 0.73933 -0.15208 -0.12995 36 1PX 0.13618 0.00168 0.13277 -0.03023 -0.03547 37 1PY 0.01919 -0.00095 -0.02285 0.01031 0.13154 38 1PZ -0.08746 -0.00089 -0.08348 0.01559 -0.01355 39 12 O 1S -0.00308 0.25816 0.13923 0.74102 -0.09899 40 1PX 0.00176 -0.12627 -0.02316 -0.14562 0.06662 41 1PY -0.00143 0.09241 0.01618 0.05129 0.08367 42 1PZ -0.00068 0.04894 0.00980 0.04499 0.01010 43 13 C 1S -0.00124 0.10437 0.03997 0.23912 -0.11187 44 1PX -0.00024 0.02374 0.01927 0.10807 -0.02817 45 1PY -0.00096 0.07461 0.02327 0.12854 -0.02679 46 1PZ -0.00017 0.01296 0.00197 0.00990 -0.00011 47 14 H 1S -0.00054 0.04494 0.01439 0.08620 -0.04266 48 15 H 1S -0.00067 0.05322 0.01425 0.08583 -0.04291 49 16 H 1S -0.00026 0.02530 0.01362 0.08297 -0.04513 50 17 C 1S 0.10190 0.00183 0.23424 -0.05203 -0.14318 51 1PX 0.01079 0.00010 -0.03496 0.00704 0.01290 52 1PY 0.07516 0.00103 0.16291 -0.03467 -0.04850 53 1PZ -0.01862 -0.00024 -0.00646 0.00108 -0.00295 54 18 H 1S 0.02436 0.00053 0.08102 -0.01795 -0.05685 55 19 H 1S 0.04475 0.00079 0.08461 -0.01864 -0.05381 56 20 H 1S 0.05129 0.00087 0.08386 -0.01893 -0.05590 57 21 H 1S 0.00631 0.00643 0.04882 0.03244 0.16471 58 22 H 1S -0.00098 -0.00275 0.02645 0.00710 0.17692 6 7 8 9 10 O O O O O Eigenvalues -- -1.03124 -0.95954 -0.93252 -0.87017 -0.81550 1 1 C 1S 0.23753 0.20622 0.20265 -0.20212 0.27857 2 1PX -0.21422 0.07014 -0.09438 -0.17598 -0.03052 3 1PY 0.00254 0.08107 0.02067 -0.04988 -0.06204 4 1PZ 0.00476 0.00227 0.00713 0.00287 -0.00231 5 2 C 1S 0.43481 -0.00244 0.19519 0.24694 -0.04287 6 1PX 0.02176 0.13519 0.10733 -0.18881 0.24879 7 1PY -0.08648 0.06715 0.03394 -0.03476 0.00281 8 1PZ -0.00673 0.00420 0.00559 0.00560 -0.00485 9 3 C 1S -0.39528 -0.02028 -0.24125 0.25698 -0.06488 10 1PX 0.04838 -0.11907 0.04246 0.17713 0.16241 11 1PY 0.03012 0.12862 -0.08427 -0.08603 -0.26414 12 1PZ -0.00278 -0.00294 0.00528 -0.01257 -0.01684 13 4 C 1S -0.20928 0.27053 -0.13504 -0.23801 -0.21926 14 1PX -0.19433 -0.07041 -0.16774 0.17449 -0.16968 15 1PY 0.01817 0.00832 -0.03511 0.00962 -0.16509 16 1PZ 0.00522 -0.00210 0.00694 -0.00496 -0.00318 17 5 H 1S 0.14974 0.01576 0.08916 0.11748 -0.05462 18 6 H 1S -0.14752 -0.00491 -0.12094 0.14855 -0.06598 19 7 C 1S -0.18855 -0.21595 0.05286 0.19284 0.27504 20 1PX 0.11637 0.12474 -0.04419 -0.04808 -0.08122 21 1PY -0.14222 -0.02152 -0.10463 0.19123 0.09177 22 1PZ -0.04584 -0.08513 0.04387 0.02264 0.03309 23 8 C 1S 0.22106 -0.17149 -0.09845 0.18872 -0.22734 24 1PX 0.20662 -0.10989 -0.02648 0.14498 -0.10191 25 1PY 0.07774 0.04020 0.11856 0.14812 -0.05746 26 1PZ -0.01790 0.03425 0.03898 0.00383 0.01799 27 9 O 1S 0.12162 0.12691 0.00419 -0.19423 -0.24605 28 1PX 0.01967 0.04294 -0.02018 -0.04969 -0.12149 29 1PY -0.04143 -0.02515 -0.01937 0.07662 0.05648 30 1PZ -0.00471 -0.02598 0.01437 0.02952 0.06459 31 10 O 1S -0.13208 0.10022 0.03211 -0.18908 0.22254 32 1PX 0.04528 -0.04264 -0.02385 0.08309 -0.12296 33 1PY 0.03156 0.00122 0.02531 0.03986 -0.00326 34 1PZ 0.00013 0.00908 0.01166 -0.00912 0.02958 35 11 O 1S 0.03447 -0.10083 0.13352 -0.16812 -0.23961 36 1PX -0.00435 -0.03808 0.01459 0.04543 0.08004 37 1PY -0.16879 -0.30637 0.20910 -0.01241 0.12795 38 1PZ 0.02899 0.06691 -0.04817 -0.00736 -0.08668 39 12 O 1S -0.06387 -0.07304 -0.15918 -0.19692 0.15004 40 1PX 0.10206 -0.08515 -0.08294 -0.03802 0.04629 41 1PY 0.18709 -0.23276 -0.24334 -0.00594 -0.11493 42 1PZ 0.02852 -0.03974 -0.04143 0.00449 -0.03065 43 13 C 1S -0.21719 0.33331 0.43554 0.27880 -0.12852 44 1PX -0.03696 0.01246 -0.01227 -0.07213 0.08797 45 1PY -0.02565 -0.01929 -0.05400 -0.07752 0.04990 46 1PZ 0.00219 -0.00734 -0.01026 -0.00394 -0.00456 47 14 H 1S -0.08695 0.14593 0.19890 0.14506 -0.08067 48 15 H 1S -0.08640 0.14166 0.19239 0.14290 -0.08621 49 16 H 1S -0.09433 0.16088 0.21686 0.14353 -0.05826 50 17 C 1S 0.16891 0.42422 -0.37409 0.23806 0.20304 51 1PX -0.01567 -0.02265 0.00783 0.02800 0.07181 52 1PY 0.02772 -0.01714 0.04497 -0.08669 -0.14877 53 1PZ 0.00469 0.01497 -0.01316 0.00129 -0.02614 54 18 H 1S 0.07456 0.20533 -0.18506 0.12049 0.09800 55 19 H 1S 0.06832 0.18655 -0.17002 0.12251 0.13343 56 20 H 1S 0.06710 0.18077 -0.16670 0.12491 0.13343 57 21 H 1S 0.07894 0.05214 0.06604 -0.08391 0.15136 58 22 H 1S -0.06124 0.13260 -0.05664 -0.11975 -0.16779 11 12 13 14 15 O O O O O Eigenvalues -- -0.75553 -0.73414 -0.66744 -0.64614 -0.62362 1 1 C 1S 0.13722 0.19695 0.00782 0.00750 0.00131 2 1PX 0.21217 -0.06861 0.18167 -0.26402 0.00540 3 1PY -0.13020 -0.23751 -0.26541 -0.16842 0.09003 4 1PZ -0.01447 -0.00937 -0.00976 0.00548 0.01819 5 2 C 1S -0.29636 -0.07851 -0.03144 0.03741 0.04771 6 1PX 0.00073 0.14852 -0.27664 0.14633 0.04652 7 1PY -0.21870 -0.17488 -0.13187 -0.20257 0.16369 8 1PZ -0.01764 -0.01177 0.01904 -0.00896 -0.00172 9 3 C 1S -0.13837 0.21604 -0.00083 0.10520 0.04593 10 1PX -0.11624 0.18837 -0.25647 -0.04058 0.01278 11 1PY -0.10311 0.00360 -0.07980 0.28902 -0.09643 12 1PZ -0.00029 -0.02729 -0.00401 0.06899 0.10168 13 4 C 1S 0.07437 -0.22705 0.00366 -0.07733 -0.04838 14 1PX -0.09304 0.08917 0.16382 0.26665 -0.01160 15 1PY -0.13131 -0.16161 -0.24474 0.11712 -0.10981 16 1PZ -0.00405 -0.01756 -0.01649 0.02360 0.05100 17 5 H 1S -0.25868 -0.15801 -0.04573 -0.12554 0.11277 18 6 H 1S -0.15216 0.18271 -0.14830 0.15715 -0.01112 19 7 C 1S 0.05183 -0.12768 -0.07201 -0.10798 -0.08081 20 1PX -0.04983 0.06140 -0.14111 -0.03034 -0.07108 21 1PY -0.08258 0.28005 -0.06280 -0.24399 0.09762 22 1PZ -0.00117 -0.07354 -0.05167 0.13667 0.28249 23 8 C 1S 0.22142 -0.03608 0.07187 -0.09211 -0.01784 24 1PX -0.00163 -0.00431 0.09359 0.12229 -0.10218 25 1PY -0.21089 -0.08289 0.29520 -0.07998 -0.05977 26 1PZ -0.03857 0.00608 0.06641 0.01495 -0.06190 27 9 O 1S -0.02911 0.13986 0.18094 0.11084 0.33066 28 1PX -0.04868 0.13732 0.08310 0.11598 0.42836 29 1PY -0.04679 0.14519 -0.11827 -0.24634 -0.07053 30 1PZ 0.01110 -0.10044 -0.14443 0.03756 -0.01173 31 10 O 1S -0.19808 0.07536 -0.04667 0.25700 -0.07830 32 1PX 0.12249 -0.05571 0.12382 -0.25414 0.03245 33 1PY -0.16020 -0.04564 0.21127 0.00490 -0.08344 34 1PZ -0.05621 0.01514 0.03807 0.09791 -0.08822 35 11 O 1S -0.10109 0.23394 -0.00381 -0.08484 0.08493 36 1PX 0.02867 -0.27889 -0.12943 0.21022 -0.00475 37 1PY 0.10317 -0.23332 0.13410 0.16568 0.36760 38 1PZ -0.08227 0.18785 -0.10685 -0.09353 0.26269 39 12 O 1S -0.28007 -0.04355 0.12608 0.02790 -0.05953 40 1PX -0.08605 0.03347 0.16218 0.18075 -0.18947 41 1PY 0.35588 0.05782 -0.26444 0.11011 0.01944 42 1PZ 0.11821 0.02875 -0.08437 0.05001 -0.03770 43 13 C 1S 0.13390 0.02985 -0.00604 0.04775 -0.02783 44 1PX -0.24198 -0.05017 0.20610 -0.09032 -0.03525 45 1PY -0.07183 -0.03256 -0.06998 -0.12625 0.14375 46 1PZ 0.03748 0.01025 -0.05153 0.02459 -0.01934 47 14 H 1S 0.12925 0.03298 -0.05305 0.07549 -0.04559 48 15 H 1S 0.15111 0.03001 -0.10648 0.03860 0.04105 49 16 H 1S 0.02383 0.01378 0.10411 0.05351 -0.09092 50 17 C 1S 0.05479 -0.07005 0.03998 0.00867 0.06993 51 1PX 0.04808 -0.18764 -0.00593 0.20922 0.14866 52 1PY -0.08031 0.12095 -0.12701 -0.04543 -0.23471 53 1PZ -0.03430 0.08653 -0.06645 -0.08074 0.19535 54 18 H 1S 0.01747 0.03836 0.03252 -0.10058 0.12638 55 19 H 1S 0.05908 -0.09341 0.08991 0.04786 -0.03492 56 20 H 1S 0.05128 -0.12922 0.01349 0.12080 0.18187 57 21 H 1S 0.15503 0.22320 0.19910 0.06336 -0.05804 58 22 H 1S -0.03422 -0.21430 -0.17596 -0.00524 -0.08878 16 17 18 19 20 O O O O O Eigenvalues -- -0.62068 -0.61523 -0.60444 -0.57836 -0.55254 1 1 C 1S 0.07007 -0.04854 -0.12418 0.00821 -0.05036 2 1PX 0.06632 -0.08726 0.10205 -0.06148 -0.27437 3 1PY -0.06251 0.07535 0.09970 0.02287 -0.13072 4 1PZ 0.05756 0.05825 0.01052 0.01294 0.01590 5 2 C 1S -0.09202 0.06994 0.02015 -0.10558 0.05378 6 1PX -0.02791 0.08613 -0.14803 0.06161 0.11402 7 1PY -0.15357 0.12287 0.03030 -0.18362 -0.19202 8 1PZ 0.09894 0.11129 0.01803 -0.00301 0.00991 9 3 C 1S -0.02552 0.03206 -0.09859 -0.07001 -0.06613 10 1PX 0.09443 -0.03263 -0.09217 0.32778 -0.27289 11 1PY 0.06380 -0.03289 -0.22271 0.07906 0.02590 12 1PZ 0.08012 -0.03861 0.00137 0.01260 -0.01743 13 4 C 1S 0.03173 -0.03955 0.10269 0.02065 0.01964 14 1PX -0.07962 0.05045 -0.09059 -0.24802 0.26459 15 1PY 0.03899 -0.00319 0.01536 0.39282 0.17336 16 1PZ 0.05622 -0.00516 0.01173 0.04007 -0.00665 17 5 H 1S -0.13063 0.09802 0.05815 -0.17800 -0.11846 18 6 H 1S 0.06091 -0.01455 -0.19396 0.16319 -0.16408 19 7 C 1S 0.01564 -0.02195 0.06696 0.01903 0.06107 20 1PX 0.19455 -0.16372 0.00734 -0.06118 0.01675 21 1PY 0.00369 0.00033 0.14463 0.05247 -0.10524 22 1PZ 0.21061 -0.13663 0.02530 0.01931 -0.10365 23 8 C 1S 0.08295 -0.03671 -0.04187 0.06228 -0.01398 24 1PX 0.01682 -0.01427 0.22452 -0.01812 0.01006 25 1PY 0.06268 -0.16203 -0.03313 0.05333 0.00179 26 1PZ 0.28780 0.29922 0.03741 0.01492 0.03689 27 9 O 1S -0.09446 0.10739 0.01301 0.06693 -0.11718 28 1PX 0.04101 0.01182 0.02662 0.08132 -0.28601 29 1PY 0.05029 -0.05292 0.14263 0.06847 0.02467 30 1PZ 0.27540 -0.22510 0.01181 -0.07089 0.01414 31 10 O 1S -0.13791 -0.03579 0.27879 -0.06881 0.00936 32 1PX 0.24930 0.04940 -0.29602 0.14678 -0.02975 33 1PY 0.00562 -0.16654 0.10750 0.03453 -0.05042 34 1PZ 0.20748 0.26530 0.17087 -0.01982 0.04245 35 11 O 1S -0.02586 0.02886 0.07010 0.10887 0.04084 36 1PX 0.21594 -0.16985 -0.11291 -0.22769 -0.13695 37 1PY -0.02781 0.06441 0.08264 0.26410 0.14814 38 1PZ 0.26718 -0.20654 0.18892 -0.07967 0.13515 39 12 O 1S 0.01372 -0.06031 0.11218 0.02749 -0.07605 40 1PX 0.06628 -0.09380 0.34931 0.11289 -0.19595 41 1PY -0.23095 -0.08661 0.21007 -0.03839 -0.10736 42 1PZ 0.26049 0.43394 0.12396 -0.07665 -0.02620 43 13 C 1S -0.01518 -0.02410 0.06576 0.00553 -0.01352 44 1PX 0.19290 0.02608 -0.14242 0.10142 0.02131 45 1PY -0.06529 0.05803 -0.28060 -0.12946 0.21285 46 1PZ 0.20303 0.36798 0.09583 -0.11299 -0.05371 47 14 H 1S 0.09563 0.19822 0.16693 -0.06279 -0.08546 48 15 H 1S -0.19067 -0.13352 0.01876 -0.04422 0.04771 49 16 H 1S 0.01638 -0.15311 0.10422 0.14056 -0.09698 50 17 C 1S -0.01808 0.02068 0.02400 0.03577 0.00365 51 1PX 0.13842 -0.09618 -0.08211 -0.12928 -0.17764 52 1PY 0.10126 -0.10914 -0.09690 -0.28199 -0.18514 53 1PZ 0.21372 -0.17620 0.19193 -0.12274 0.35102 54 18 H 1S -0.00466 0.00689 0.15948 0.10620 0.30333 55 19 H 1S -0.17324 0.15146 -0.07519 0.17768 -0.16314 56 20 H 1S 0.11275 -0.07754 0.00318 -0.07190 -0.03225 57 21 H 1S 0.05978 -0.06746 -0.08820 0.00494 0.02324 58 22 H 1S 0.05212 -0.02727 0.07801 0.31927 0.08647 21 22 23 24 25 O O O O O Eigenvalues -- -0.53928 -0.53476 -0.52668 -0.51986 -0.49329 1 1 C 1S 0.02673 -0.02266 0.02140 0.05525 -0.02763 2 1PX 0.17476 0.01339 0.16697 0.19470 -0.04199 3 1PY -0.20300 0.03486 -0.10531 -0.10204 -0.23123 4 1PZ -0.00266 0.14860 0.00190 0.01300 -0.02621 5 2 C 1S 0.01285 0.01820 -0.02286 -0.01178 0.03624 6 1PX -0.21983 -0.00543 -0.21265 -0.07122 -0.02898 7 1PY 0.07758 -0.00923 -0.07592 0.36423 0.15266 8 1PZ -0.01261 0.19378 0.04864 0.05982 -0.00585 9 3 C 1S -0.03783 0.00226 -0.02571 0.02539 -0.07630 10 1PX 0.06611 -0.06045 0.21287 0.14689 -0.14158 11 1PY 0.15364 -0.05676 0.02993 0.29482 0.01562 12 1PZ 0.11985 0.10799 -0.09953 -0.01103 -0.04504 13 4 C 1S 0.00521 0.01898 0.01186 -0.07204 0.00226 14 1PX -0.01618 0.02696 -0.18999 -0.03437 0.15047 15 1PY 0.00642 -0.07031 0.11447 -0.10165 0.13021 16 1PZ 0.07293 0.10811 -0.04540 -0.00949 -0.03378 17 5 H 1S 0.10596 0.01053 -0.01569 0.26447 0.14192 18 6 H 1S 0.09124 -0.05709 0.11292 0.24058 -0.11286 19 7 C 1S -0.00952 0.00639 -0.01654 -0.04547 -0.05166 20 1PX 0.19182 0.07831 -0.10676 0.01090 0.16501 21 1PY -0.08314 0.03369 0.04082 -0.22437 0.11259 22 1PZ 0.18566 0.12869 -0.16685 -0.10327 -0.07288 23 8 C 1S -0.03452 0.00034 -0.00297 -0.03867 -0.02622 24 1PX 0.06782 0.08512 0.16142 -0.10469 -0.05829 25 1PY 0.09768 -0.08077 0.11428 -0.11678 -0.10211 26 1PZ -0.10130 0.31434 0.10547 0.08140 -0.00483 27 9 O 1S -0.08898 0.00108 0.02430 -0.08646 -0.10530 28 1PX 0.02948 0.11577 -0.07791 -0.27048 -0.09347 29 1PY 0.02308 0.03653 0.01722 -0.18282 0.32793 30 1PZ 0.40417 0.19716 -0.31035 -0.02972 0.11906 31 10 O 1S 0.07679 0.02160 0.09211 -0.06950 -0.01524 32 1PX -0.17704 0.04599 -0.12159 0.11676 -0.02241 33 1PY 0.14766 -0.11327 0.16790 -0.15127 -0.18456 34 1PZ -0.09532 0.47789 0.22878 0.08834 -0.02179 35 11 O 1S 0.01777 -0.01941 0.03524 0.01653 0.18121 36 1PX -0.11631 0.00163 0.00054 -0.08429 -0.28797 37 1PY 0.07341 -0.05599 0.02419 0.12818 0.10126 38 1PZ -0.01648 -0.02482 0.00217 0.00042 0.16193 39 12 O 1S -0.00822 -0.00007 0.00027 0.06005 -0.03543 40 1PX -0.12116 -0.02471 -0.12581 0.16837 -0.02034 41 1PY -0.03235 0.03612 -0.05133 0.11131 0.01776 42 1PZ 0.04389 -0.06580 -0.00385 0.00282 0.02552 43 13 C 1S 0.00315 0.00332 0.01152 -0.00445 -0.00885 44 1PX -0.13751 -0.10872 -0.20890 -0.04654 0.08769 45 1PY 0.22826 0.11583 0.33187 -0.17031 -0.07575 46 1PZ 0.23073 -0.44100 -0.02744 -0.13205 -0.04863 47 14 H 1S 0.13688 -0.29580 -0.03794 -0.05071 -0.04047 48 15 H 1S 0.05323 0.24160 0.21156 0.03302 -0.05548 49 16 H 1S -0.25015 0.05935 -0.23859 0.12691 0.08895 50 17 C 1S -0.00640 -0.00224 0.00692 -0.01202 0.00414 51 1PX -0.24261 -0.12693 0.30281 -0.04692 0.39021 52 1PY -0.14275 0.01245 0.05924 -0.13267 -0.04933 53 1PZ -0.17493 -0.18137 0.11179 0.23847 -0.22029 54 18 H 1S 0.07200 -0.03317 -0.10196 0.17610 -0.27979 55 19 H 1S 0.16970 0.12566 -0.11117 -0.12664 0.14038 56 20 H 1S -0.18902 -0.12506 0.22937 0.02448 0.24082 57 21 H 1S 0.18362 -0.03992 0.10407 0.14811 0.16663 58 22 H 1S 0.01704 -0.04179 0.12242 -0.10089 0.08045 26 27 28 29 30 O O O O O Eigenvalues -- -0.48283 -0.47118 -0.46538 -0.42370 -0.42061 1 1 C 1S 0.00094 0.01171 -0.00270 0.02381 -0.00796 2 1PX -0.13985 0.01656 0.00934 0.02860 0.00544 3 1PY -0.01079 0.41636 -0.00897 -0.08113 0.03238 4 1PZ 0.03513 -0.00346 0.48605 -0.04714 0.00824 5 2 C 1S -0.04423 -0.01094 -0.00178 0.00477 0.00477 6 1PX 0.18431 0.10140 0.01610 -0.04745 -0.00579 7 1PY 0.07354 -0.18642 -0.02873 0.01768 -0.01852 8 1PZ 0.03777 -0.02816 0.38628 -0.04119 0.03571 9 3 C 1S -0.00276 0.03356 0.00503 -0.01409 0.00111 10 1PX -0.09074 -0.01204 0.01908 -0.00342 0.00081 11 1PY -0.03908 0.20730 -0.03104 0.01680 0.01110 12 1PZ 0.01674 -0.03553 0.42868 0.01968 -0.06314 13 4 C 1S -0.01746 0.01887 0.00168 0.00152 0.00510 14 1PX 0.10265 -0.05744 0.00676 0.00927 -0.01298 15 1PY 0.05662 -0.34197 -0.02537 0.01326 -0.01791 16 1PZ 0.02466 -0.05458 0.52685 -0.00648 -0.05767 17 5 H 1S -0.00499 -0.18300 -0.00767 0.02778 -0.00945 18 6 H 1S -0.07411 0.12819 -0.00098 -0.00244 0.00773 19 7 C 1S 0.00510 -0.10414 -0.00016 -0.00162 -0.00390 20 1PX 0.01282 0.13998 -0.01518 0.01225 0.00251 21 1PY 0.03224 -0.08724 0.00966 -0.00204 -0.00470 22 1PZ -0.00423 -0.08613 -0.07009 0.02266 0.00019 23 8 C 1S -0.10361 0.04452 0.00447 -0.00161 0.00653 24 1PX -0.20272 0.07198 -0.00245 -0.00094 0.01207 25 1PY 0.13083 0.07497 0.00497 -0.00311 0.00128 26 1PZ 0.06688 0.00492 -0.07551 0.00291 0.02139 27 9 O 1S -0.00535 -0.10685 -0.01434 0.00210 -0.00100 28 1PX 0.00147 -0.24357 -0.15745 -0.20481 0.01806 29 1PY 0.06112 0.01352 -0.01130 0.00943 0.00355 30 1PZ 0.00844 0.07968 -0.16817 -0.39363 0.02790 31 10 O 1S -0.16081 0.02500 0.01045 -0.00120 0.00041 32 1PX 0.37551 0.01913 -0.07312 -0.01923 -0.09312 33 1PY 0.08872 0.19838 0.06228 -0.08585 0.06788 34 1PZ -0.07077 0.05439 -0.22117 -0.01316 -0.43977 35 11 O 1S 0.01548 0.15560 0.00464 -0.00584 0.00380 36 1PX -0.02188 -0.22031 -0.07022 0.43288 -0.00641 37 1PY -0.00195 0.16085 -0.03821 0.11086 0.00504 38 1PZ 0.02580 0.18680 0.01052 0.61107 -0.01773 39 12 O 1S 0.23514 0.01241 -0.00770 -0.00155 0.00104 40 1PX 0.46227 -0.02839 -0.03526 0.03112 0.16980 41 1PY -0.05668 0.01078 0.03522 -0.03426 -0.19784 42 1PZ -0.12166 -0.01978 -0.02354 0.02117 0.71421 43 13 C 1S -0.00546 0.00903 -0.00099 -0.00190 -0.00084 44 1PX -0.43807 -0.02010 0.03349 -0.00335 -0.06135 45 1PY 0.08058 0.02495 -0.03638 0.01265 0.07547 46 1PZ 0.10766 0.02533 0.03652 -0.01042 -0.28560 47 14 H 1S 0.14637 0.02109 0.02601 -0.01081 -0.25523 48 15 H 1S 0.25204 0.00805 -0.04390 0.01310 0.20676 49 16 H 1S -0.24440 -0.02902 0.01864 -0.00503 0.04870 50 17 C 1S 0.00200 -0.01467 0.00232 0.00230 -0.00100 51 1PX 0.03511 0.12673 0.06759 -0.16380 0.00149 52 1PY 0.00547 -0.16901 0.03935 -0.04016 -0.00748 53 1PZ -0.03396 -0.11448 0.00334 -0.24887 0.00663 54 18 H 1S -0.03548 -0.07357 -0.04389 -0.03545 0.00494 55 19 H 1S 0.02096 0.11667 -0.01645 0.24787 -0.00468 56 20 H 1S 0.01823 0.07422 0.04951 -0.21542 0.00347 57 21 H 1S 0.00265 -0.30037 -0.00805 0.04522 -0.02080 58 22 H 1S 0.01744 -0.26765 0.00087 0.01127 -0.01341 31 32 33 34 35 O O O V V Eigenvalues -- -0.41405 -0.40953 -0.38825 -0.05319 0.00348 1 1 C 1S 0.03415 0.02665 0.00040 -0.00629 0.00066 2 1PX 0.02115 -0.07750 0.01541 -0.00754 0.00014 3 1PY 0.00375 -0.09441 -0.02965 0.02183 -0.00858 4 1PZ 0.05350 -0.00560 0.40345 -0.42516 0.43750 5 2 C 1S -0.01741 -0.09891 0.00378 0.00362 -0.00085 6 1PX 0.03727 0.18565 0.00299 0.01328 -0.00156 7 1PY 0.04125 0.20093 -0.03557 -0.02380 0.01018 8 1PZ 0.06549 0.01562 0.56540 0.44241 -0.19579 9 3 C 1S -0.08980 0.01796 0.00559 -0.00416 -0.01088 10 1PX -0.08271 -0.02436 -0.00762 0.01331 0.00472 11 1PY 0.27011 -0.06993 0.01099 -0.02363 -0.00309 12 1PZ -0.01319 -0.03392 -0.53031 0.47606 0.17274 13 4 C 1S 0.00000 -0.04157 -0.00113 0.00792 0.01771 14 1PX 0.06300 0.07271 -0.01793 -0.00112 0.01357 15 1PY -0.08921 0.10009 0.02273 0.01637 0.01142 16 1PZ -0.00749 -0.03043 -0.36972 -0.45083 -0.40472 17 5 H 1S 0.01593 0.07059 0.00234 0.00629 -0.01509 18 6 H 1S 0.05696 -0.04899 0.00168 -0.01343 -0.02909 19 7 C 1S -0.05550 0.02184 0.00258 0.00447 0.01298 20 1PX 0.03277 -0.01189 -0.00772 0.08712 0.20563 21 1PY -0.08995 0.02833 -0.00010 0.01514 0.04720 22 1PZ -0.00752 0.01021 0.00174 0.19843 0.38977 23 8 C 1S -0.00881 -0.05752 0.00101 -0.00273 0.00283 24 1PX -0.01159 -0.07530 0.00329 0.03364 -0.06960 25 1PY -0.01127 -0.06553 -0.00051 -0.04117 0.08908 26 1PZ -0.00265 0.00040 -0.00132 0.21716 -0.39633 27 9 O 1S -0.01222 0.00707 0.00335 0.00927 0.00578 28 1PX 0.16168 -0.02847 0.07992 -0.10720 -0.14917 29 1PY 0.74855 -0.13896 -0.07668 0.00885 -0.02053 30 1PZ -0.18355 0.01387 0.10960 -0.14355 -0.24031 31 10 O 1S -0.00094 -0.01286 0.00170 -0.00402 0.00277 32 1PX 0.02964 0.18344 -0.05952 -0.04725 0.05651 33 1PY 0.15782 0.74555 -0.01766 0.03409 -0.05796 34 1PZ 0.01314 0.12280 -0.14890 -0.17495 0.25512 35 11 O 1S -0.00224 -0.00818 0.00544 -0.01771 -0.02041 36 1PX 0.31134 -0.01167 0.06436 -0.08576 -0.11085 37 1PY 0.11181 -0.01864 0.03081 -0.02420 -0.01823 38 1PZ -0.26255 0.10810 0.08607 -0.06899 -0.12183 39 12 O 1S 0.00000 -0.00660 0.00521 0.00897 -0.00697 40 1PX -0.06095 -0.26890 -0.02153 -0.03336 0.04038 41 1PY 0.06672 0.27601 0.04034 0.03702 -0.04210 42 1PZ 0.01469 0.17029 -0.14324 -0.09881 0.14293 43 13 C 1S 0.00271 0.01452 -0.00369 -0.00493 0.00478 44 1PX 0.00675 0.02355 0.00850 -0.00652 0.00679 45 1PY -0.02539 -0.09320 -0.02380 -0.01266 0.00954 46 1PZ -0.00437 -0.06047 0.04894 0.00448 -0.00075 47 14 H 1S -0.00053 -0.04049 0.04627 0.01810 -0.02623 48 15 H 1S -0.01516 -0.03961 -0.03679 -0.01503 0.02111 49 16 H 1S 0.02081 0.09675 -0.00443 0.00006 0.00286 50 17 C 1S 0.01376 -0.00091 -0.00464 0.00869 0.01320 51 1PX -0.05156 -0.00673 -0.02783 -0.00024 -0.00646 52 1PY -0.07623 0.02235 -0.02139 0.02648 0.03669 53 1PZ 0.07745 -0.03631 -0.02651 0.00267 -0.00067 54 18 H 1S 0.09982 -0.02389 0.00617 -0.00536 -0.00070 55 19 H 1S -0.04207 0.02807 0.03183 -0.01679 -0.02716 56 20 H 1S -0.03710 -0.01366 -0.03115 0.01643 0.02376 57 21 H 1S -0.00558 0.07499 0.00388 -0.00111 0.00584 58 22 H 1S -0.09723 0.05281 0.00703 -0.00189 -0.00809 36 37 38 39 40 V V V V V Eigenvalues -- 0.03237 0.03910 0.04246 0.05286 0.09656 1 1 C 1S -0.00519 -0.02402 -0.00317 -0.01772 0.23044 2 1PX -0.00129 0.04558 0.02420 0.00460 0.20724 3 1PY -0.03665 0.05530 0.01138 -0.05618 0.20761 4 1PZ -0.02237 0.10607 -0.00323 0.42061 0.03297 5 2 C 1S 0.00378 -0.07604 -0.15477 0.03439 -0.16546 6 1PX -0.00114 0.11802 0.19548 -0.04885 0.15234 7 1PY 0.00163 0.10800 0.16853 -0.01762 0.22594 8 1PZ -0.09540 -0.17768 0.07280 -0.41292 -0.02638 9 3 C 1S 0.08038 -0.12175 0.08406 0.05191 -0.06846 10 1PX 0.05890 -0.07162 0.03890 0.03421 -0.04911 11 1PY -0.14779 0.20966 -0.12952 -0.10013 0.23538 12 1PZ -0.28521 -0.13474 0.12974 0.28100 0.05267 13 4 C 1S 0.04196 -0.01974 -0.03594 0.00533 -0.18184 14 1PX 0.03871 0.03211 0.02349 -0.04373 0.24187 15 1PY -0.03617 0.02323 0.02705 -0.00416 0.25588 16 1PZ 0.21824 0.06149 -0.09392 -0.34337 -0.02192 17 5 H 1S 0.01956 0.03922 0.06547 0.01286 -0.08571 18 6 H 1S -0.08128 0.02495 -0.02629 0.01470 -0.14621 19 7 C 1S -0.19583 0.24925 -0.15456 -0.10081 0.21944 20 1PX 0.43293 -0.05524 0.00962 -0.09416 0.01603 21 1PY 0.16085 -0.04219 0.01872 -0.04016 0.20899 22 1PZ 0.33106 0.29050 -0.21053 -0.23734 -0.06664 23 8 C 1S -0.00389 0.18055 0.31029 -0.06294 0.30271 24 1PX 0.05416 0.16909 0.14503 0.06060 0.09265 25 1PY -0.08477 -0.20691 -0.18812 -0.10293 0.26800 26 1PZ 0.28236 0.28864 -0.19827 0.44433 0.07294 27 9 O 1S -0.02664 0.01776 -0.00914 0.00248 -0.02641 28 1PX -0.18847 0.00981 0.00198 0.02788 0.09367 29 1PY -0.11664 0.03540 -0.01486 0.02684 -0.11087 30 1PZ -0.21765 -0.14991 0.11125 0.13567 -0.02766 31 10 O 1S 0.00175 0.01836 0.02687 0.00202 -0.03958 32 1PX -0.02470 -0.05573 -0.03089 -0.01593 -0.19941 33 1PY 0.04619 0.11306 0.09981 0.04952 -0.06719 34 1PZ -0.16454 -0.16969 0.09944 -0.23923 0.01075 35 11 O 1S 0.14544 -0.16138 0.09707 0.04248 0.06243 36 1PX 0.13303 -0.27559 0.17670 0.10756 0.05823 37 1PY -0.10295 0.10648 -0.06683 -0.03516 -0.12908 38 1PZ -0.26618 0.07920 -0.03641 0.02580 -0.00828 39 12 O 1S -0.00425 -0.11884 -0.21109 0.02743 0.08039 40 1PX -0.01290 0.18890 0.38573 -0.08109 -0.13555 41 1PY 0.02083 -0.00846 -0.05445 0.02712 -0.10593 42 1PZ -0.09496 -0.16129 -0.05801 -0.11909 -0.00364 43 13 C 1S 0.00182 0.08497 0.15634 -0.02492 -0.08136 44 1PX 0.00408 0.16705 0.30575 -0.04917 -0.14042 45 1PY 0.00565 0.19587 0.35428 -0.05362 -0.17215 46 1PZ -0.00137 0.01149 0.02677 -0.00972 -0.01237 47 14 H 1S 0.01766 0.02690 0.00459 0.02392 0.00170 48 15 H 1S -0.01330 -0.00030 0.03237 -0.02392 0.00570 49 16 H 1S -0.00451 -0.02964 -0.04092 -0.00190 -0.01398 50 17 C 1S -0.10133 0.12062 -0.07455 -0.03645 -0.06477 51 1PX 0.06381 -0.07979 0.05001 0.02671 0.03573 52 1PY -0.30020 0.35389 -0.21690 -0.10728 -0.17612 53 1PZ 0.00660 -0.01241 0.00792 0.00575 0.00697 54 18 H 1S 0.03781 -0.02936 0.01709 0.00400 -0.01171 55 19 H 1S -0.03743 -0.00206 0.00360 0.00997 0.00141 56 20 H 1S 0.00709 0.02887 -0.01997 -0.01803 0.00237 57 21 H 1S -0.01096 0.03563 0.02011 -0.01340 0.03553 58 22 H 1S 0.02398 -0.04803 0.02572 0.02740 -0.09559 41 42 43 44 45 V V V V V Eigenvalues -- 0.10461 0.12103 0.12386 0.13759 0.14273 1 1 C 1S -0.04976 0.08262 0.06694 0.20842 -0.22219 2 1PX -0.04725 0.10733 0.11790 0.40726 0.21266 3 1PY -0.07941 0.09195 0.11053 0.24403 -0.19364 4 1PZ 0.00361 0.01044 0.00703 -0.00639 -0.01504 5 2 C 1S 0.11757 0.03693 -0.01399 0.19910 0.11310 6 1PX -0.14874 -0.05987 0.04509 -0.15204 0.39424 7 1PY -0.16408 -0.02807 0.07656 -0.25442 -0.01766 8 1PZ 0.00324 -0.00568 -0.01012 0.01102 -0.00697 9 3 C 1S -0.22097 -0.02965 0.08329 0.06193 -0.25502 10 1PX -0.06388 -0.01715 0.04293 0.16167 0.35502 11 1PY 0.34522 0.16960 -0.14459 -0.07659 -0.07936 12 1PZ 0.06373 0.04287 -0.03263 -0.01723 0.01726 13 4 C 1S 0.13890 -0.06315 -0.10193 -0.18904 0.24470 14 1PX -0.06670 0.06509 0.12433 0.37199 0.30624 15 1PY -0.04626 0.12497 0.07972 0.22284 -0.24629 16 1PZ -0.02227 -0.01427 0.01005 0.00560 -0.03223 17 5 H 1S 0.05458 -0.03429 -0.09643 0.06765 0.04537 18 6 H 1S -0.02496 -0.13856 0.01003 -0.15144 -0.00279 19 7 C 1S 0.43662 -0.20702 0.05319 -0.03259 0.08257 20 1PX 0.03025 0.04815 -0.04274 -0.00879 0.22031 21 1PY 0.24089 0.48922 -0.33597 -0.16186 -0.02731 22 1PZ -0.07815 -0.13453 0.09212 0.01497 -0.18165 23 8 C 1S -0.24896 -0.22599 -0.25900 -0.16092 0.01102 24 1PX -0.05562 0.05338 0.14493 -0.01739 0.19922 25 1PY -0.17477 0.13282 0.41393 -0.40353 0.10051 26 1PZ -0.03633 0.03143 0.08812 -0.10452 -0.03433 27 9 O 1S -0.06253 0.04679 -0.01584 -0.00687 -0.10504 28 1PX 0.20542 -0.15130 0.05678 0.01493 0.18306 29 1PY -0.16422 -0.11603 0.09783 0.04872 -0.08578 30 1PZ -0.08876 0.12172 -0.05496 -0.00990 -0.07702 31 10 O 1S 0.03393 0.04011 0.05236 0.05145 0.05969 32 1PX 0.15703 0.12522 0.12971 0.16992 0.09250 33 1PY 0.03614 -0.07382 -0.17557 0.09969 -0.05978 34 1PZ -0.01962 -0.04632 -0.07457 -0.00476 -0.02448 35 11 O 1S 0.07894 0.04444 -0.03702 -0.02239 0.01115 36 1PX 0.03477 0.15224 -0.09227 -0.03994 -0.00461 37 1PY -0.25749 0.36343 -0.18893 -0.01719 0.13129 38 1PZ 0.02424 -0.15062 0.08842 0.02987 -0.00895 39 12 O 1S -0.05339 -0.00221 0.03191 -0.05713 0.01948 40 1PX 0.09699 0.04947 0.03537 0.03258 -0.06809 41 1PY 0.10616 0.24306 0.42017 -0.14741 -0.02996 42 1PZ 0.00744 0.04932 0.09565 -0.04056 0.01133 43 13 C 1S 0.06434 0.07483 0.10847 -0.00702 -0.01213 44 1PX 0.10938 0.12249 0.17655 -0.02348 -0.04104 45 1PY 0.13845 0.18596 0.28763 -0.07028 -0.05183 46 1PZ 0.01030 0.01933 0.03329 -0.01459 -0.00498 47 14 H 1S -0.00053 0.00098 0.00235 -0.00537 -0.00653 48 15 H 1S -0.00726 -0.02112 -0.03740 0.01067 -0.00418 49 16 H 1S 0.01890 0.07253 0.13609 -0.07083 -0.01371 50 17 C 1S -0.11090 0.10027 -0.04716 0.00156 0.01639 51 1PX 0.05235 -0.02231 0.00761 -0.00722 -0.00640 52 1PY -0.30134 0.31013 -0.15369 -0.00284 0.11584 53 1PZ 0.01573 -0.03619 0.02099 0.00568 -0.01581 54 18 H 1S -0.04344 0.13360 -0.07672 -0.01905 0.05859 55 19 H 1S 0.00360 -0.00197 0.00093 0.00188 0.01100 56 20 H 1S 0.01412 -0.03347 0.01734 0.00443 -0.00155 57 21 H 1S -0.03936 0.00498 0.03182 -0.03646 -0.08227 58 22 H 1S -0.12427 -0.07438 0.04337 0.02473 0.13076 46 47 48 49 50 V V V V V Eigenvalues -- 0.15742 0.16995 0.17455 0.18292 0.18511 1 1 C 1S -0.18069 -0.06149 0.19990 0.17936 -0.18528 2 1PX 0.23757 -0.11394 0.07646 -0.31497 0.17071 3 1PY -0.15523 0.12309 -0.10130 0.12442 0.16841 4 1PZ -0.02262 0.00337 -0.00324 0.01034 0.00313 5 2 C 1S 0.06398 -0.05175 -0.12983 -0.12588 0.34051 6 1PX 0.32040 -0.06156 -0.00605 -0.29562 0.02120 7 1PY -0.03355 0.15562 -0.12282 0.29082 0.12478 8 1PZ 0.00532 0.02336 -0.00827 0.03137 0.00621 9 3 C 1S 0.01225 0.20277 0.05693 -0.16423 -0.24962 10 1PX -0.19525 -0.19602 -0.33372 0.16628 -0.24010 11 1PY 0.10227 -0.09179 0.01216 0.06068 -0.15922 12 1PZ -0.01889 0.02749 0.02511 -0.00855 0.00122 13 4 C 1S -0.11051 -0.02967 -0.45308 -0.00769 -0.12329 14 1PX -0.18676 -0.23461 -0.06413 0.22369 0.08355 15 1PY 0.03642 0.18535 -0.22113 -0.31851 -0.04167 16 1PZ 0.02059 0.00534 -0.01389 -0.01708 -0.00473 17 5 H 1S 0.08502 -0.12078 0.21144 -0.25152 -0.38389 18 6 H 1S 0.07590 0.03513 0.16613 -0.02851 0.44155 19 7 C 1S -0.08871 0.08978 0.10199 -0.02041 0.00849 20 1PX -0.31963 0.36038 0.19678 -0.12586 -0.00060 21 1PY 0.15367 -0.14701 0.01969 0.09110 0.10332 22 1PZ 0.19921 -0.17998 -0.08435 0.04830 0.01972 23 8 C 1S -0.08878 -0.10457 -0.00982 -0.07638 0.01591 24 1PX 0.41156 0.37597 0.01018 0.25721 -0.14872 25 1PY -0.02259 -0.09407 0.02747 -0.07792 -0.07428 26 1PZ -0.10411 -0.09295 0.00266 -0.05412 0.01396 27 9 O 1S 0.14453 -0.14813 -0.07582 0.05074 0.01061 28 1PX -0.23859 0.23049 0.11950 -0.07583 -0.02227 29 1PY 0.07011 -0.06767 -0.06354 0.00712 -0.02561 30 1PZ 0.12144 -0.13248 -0.07567 0.04852 0.00647 31 10 O 1S 0.15114 0.14226 0.00161 0.09579 -0.04155 32 1PX 0.27444 0.25814 0.00257 0.16829 -0.05979 33 1PY -0.07370 -0.05171 -0.01181 -0.03534 0.05098 34 1PZ -0.06374 -0.06337 -0.00226 -0.04567 0.02202 35 11 O 1S -0.00513 0.01469 0.02029 -0.00291 0.01571 36 1PX 0.03167 -0.01342 -0.01559 0.01851 0.02646 37 1PY -0.14506 0.11524 0.05647 -0.02446 -0.04599 38 1PZ -0.00135 -0.00489 -0.01613 -0.00916 -0.02077 39 12 O 1S -0.00083 -0.01679 0.00403 -0.01914 -0.00917 40 1PX -0.10484 -0.08143 0.00604 -0.03524 0.03570 41 1PY -0.10900 -0.10364 0.01474 -0.04273 0.00242 42 1PZ -0.00164 -0.01091 0.00502 -0.00222 -0.00997 43 13 C 1S -0.00375 0.01842 0.00209 0.04845 -0.01841 44 1PX -0.06373 -0.03018 0.00440 0.07555 -0.01030 45 1PY -0.12073 -0.12368 0.01399 -0.13172 0.04400 46 1PZ -0.02354 -0.04107 0.00668 -0.09891 0.02513 47 14 H 1S -0.01468 -0.00642 -0.00317 0.04902 -0.00526 48 15 H 1S -0.00678 -0.00391 0.00051 0.03080 -0.00168 49 16 H 1S -0.08063 -0.12282 0.01262 -0.21704 0.05899 50 17 C 1S -0.00104 -0.03094 -0.01270 0.02453 -0.02298 51 1PX -0.00154 0.04214 0.01158 -0.06156 0.21245 52 1PY -0.13314 0.10908 0.05355 -0.04110 0.00479 53 1PZ 0.02816 -0.05279 -0.05641 0.08990 0.04374 54 18 H 1S -0.08651 0.13789 0.08323 -0.13106 0.12225 55 19 H 1S -0.01414 0.00811 -0.02568 0.04756 0.08322 56 20 H 1S -0.00505 -0.00659 0.01496 0.01576 -0.19933 57 21 H 1S -0.05684 0.22120 -0.30755 0.04418 0.27597 58 22 H 1S 0.00466 -0.19800 0.51438 0.32339 0.13716 51 52 53 54 55 V V V V V Eigenvalues -- 0.18589 0.18815 0.18829 0.19032 0.19114 1 1 C 1S 0.01803 -0.03249 0.06551 -0.06079 0.23754 2 1PX -0.01314 0.01987 -0.08588 -0.05177 -0.13270 3 1PY -0.03484 0.02462 -0.01619 0.03667 0.02962 4 1PZ -0.00112 0.00177 0.00081 -0.00017 0.00512 5 2 C 1S -0.06482 0.05276 -0.09903 0.03789 -0.28737 6 1PX 0.01875 -0.00043 -0.04513 -0.02466 -0.11068 7 1PY -0.05374 0.03591 0.00629 0.09367 -0.06713 8 1PZ -0.00373 -0.00124 -0.00022 0.01250 0.00228 9 3 C 1S 0.08797 0.00078 0.00521 0.13168 -0.33664 10 1PX 0.02351 -0.04880 0.10596 0.09021 -0.07808 11 1PY 0.04388 -0.02050 0.05696 0.14669 -0.27133 12 1PZ -0.00086 0.00798 -0.01173 0.00208 -0.01058 13 4 C 1S -0.00838 -0.03476 0.04827 -0.06644 0.17275 14 1PX -0.04838 -0.01582 0.03682 -0.04693 0.20195 15 1PY 0.00615 -0.00467 -0.04248 -0.14398 0.16414 16 1PZ 0.00166 -0.00235 0.00084 -0.00389 0.00191 17 5 H 1S 0.10489 -0.07328 0.06108 -0.11868 0.26178 18 6 H 1S -0.10949 0.04011 -0.10263 -0.24325 0.45910 19 7 C 1S 0.00785 -0.01321 0.01883 0.01509 -0.03441 20 1PX 0.05172 0.07379 -0.12010 -0.02414 -0.02179 21 1PY -0.02417 0.03139 -0.04225 -0.01971 0.05812 22 1PZ 0.00291 -0.04958 0.07495 0.00771 0.01402 23 8 C 1S 0.00160 -0.00126 -0.01506 0.02608 -0.01530 24 1PX 0.01413 0.01462 0.07074 0.09617 0.15750 25 1PY 0.01981 -0.03461 0.00377 -0.11067 -0.01857 26 1PZ 0.00031 0.01503 0.00679 -0.04994 -0.03502 27 9 O 1S -0.01520 -0.02137 0.03523 0.00435 0.01556 28 1PX 0.02114 0.02119 -0.03600 0.00093 -0.03374 29 1PY -0.00842 -0.02750 0.04204 0.01098 -0.01010 30 1PZ -0.01745 -0.01045 0.01934 0.00184 0.01716 31 10 O 1S 0.00245 0.00496 0.02136 0.03544 0.05074 32 1PX 0.00173 0.01207 0.03585 0.05458 0.07875 33 1PY -0.00794 0.01303 -0.01252 0.02086 -0.02513 34 1PZ -0.00155 -0.00552 -0.01415 -0.00771 -0.02230 35 11 O 1S -0.00234 0.00599 -0.00985 -0.00480 0.00596 36 1PX -0.04250 0.04606 -0.06490 -0.00583 0.00620 37 1PY 0.01383 0.06643 -0.09793 -0.01598 0.00422 38 1PZ -0.06491 -0.03124 0.04754 0.01459 -0.01714 39 12 O 1S 0.00333 -0.00284 0.00009 -0.00963 -0.00101 40 1PX -0.00567 -0.00973 -0.02196 0.01051 -0.01692 41 1PY 0.00029 -0.00603 0.00620 -0.14342 -0.07003 42 1PZ 0.00115 -0.06529 -0.03992 -0.02892 -0.01139 43 13 C 1S -0.00080 0.00302 0.01789 -0.02826 0.01232 44 1PX -0.01098 0.03437 0.08135 -0.47081 -0.21454 45 1PY 0.00431 -0.08397 -0.11582 0.30785 0.10906 46 1PZ 0.01030 0.52656 0.34095 0.10202 0.05857 47 14 H 1S -0.01028 -0.50527 -0.33824 -0.10641 -0.08179 48 15 H 1S -0.00432 0.31840 0.26491 -0.40474 -0.18143 49 16 H 1S 0.01424 0.17007 0.02950 0.48943 0.19033 50 17 C 1S -0.01037 0.01026 -0.01213 -0.00586 0.01975 51 1PX 0.24928 -0.31664 0.44247 0.02995 0.00375 52 1PY 0.09948 -0.02853 0.03517 -0.00376 -0.00231 53 1PZ 0.57212 0.15221 -0.22582 -0.03939 0.02586 54 18 H 1S -0.16046 -0.30535 0.43074 0.04255 -0.02446 55 19 H 1S 0.59791 0.08335 -0.13138 -0.03004 0.01169 56 20 H 1S -0.39734 0.24283 -0.33666 -0.01252 -0.02313 57 21 H 1S -0.05116 0.04968 -0.05344 0.09114 -0.13075 58 22 H 1S -0.00912 0.02560 0.00850 0.15735 -0.22290 56 57 58 V V V Eigenvalues -- 0.20206 0.20431 0.20598 1 1 C 1S 0.00185 -0.03793 -0.26170 2 1PX 0.01122 0.02581 -0.09913 3 1PY -0.01737 0.02239 0.42593 4 1PZ -0.00114 0.00182 0.02114 5 2 C 1S 0.01856 0.01759 -0.23161 6 1PX 0.00177 0.02751 0.07495 7 1PY 0.01299 -0.04278 -0.31773 8 1PZ 0.00084 -0.00630 -0.02008 9 3 C 1S 0.02869 0.00567 -0.03235 10 1PX -0.02048 -0.00559 0.01831 11 1PY -0.00583 0.00523 0.03817 12 1PZ 0.00624 0.00070 0.00287 13 4 C 1S -0.01120 -0.01328 -0.06534 14 1PX -0.02480 -0.00468 0.05068 15 1PY 0.01595 -0.00488 -0.15154 16 1PZ -0.00095 -0.00046 -0.00869 17 5 H 1S -0.02347 0.02529 0.42538 18 6 H 1S -0.00642 -0.00363 -0.01194 19 7 C 1S 0.01579 0.00058 -0.00143 20 1PX 0.09518 0.00157 -0.01212 21 1PY -0.00694 0.00193 0.04211 22 1PZ -0.05615 -0.00085 -0.00289 23 8 C 1S 0.00142 0.01632 -0.01914 24 1PX -0.00403 -0.10492 -0.00173 25 1PY -0.00354 0.05446 0.07106 26 1PZ 0.00014 0.03322 0.00795 27 9 O 1S -0.03103 -0.00037 0.00703 28 1PX 0.04581 0.00046 -0.01064 29 1PY -0.03762 -0.00067 -0.00824 30 1PZ -0.01939 -0.00025 0.00931 31 10 O 1S -0.00105 -0.03437 -0.00409 32 1PX -0.00158 -0.06756 -0.00621 33 1PY 0.00188 -0.01012 -0.02157 34 1PZ 0.00063 0.00830 -0.00032 35 11 O 1S 0.01971 0.00026 0.00280 36 1PX -0.02026 0.00346 0.04323 37 1PY 0.09502 -0.00141 -0.01456 38 1PZ -0.00545 0.00008 0.00236 39 12 O 1S -0.00046 0.02103 0.01135 40 1PX 0.00282 0.06023 -0.04626 41 1PY -0.00005 0.07892 0.01251 42 1PZ -0.00043 0.00804 0.00992 43 13 C 1S 0.00344 0.61679 -0.04828 44 1PX -0.00143 -0.13112 0.01984 45 1PY 0.00161 -0.12518 -0.02264 46 1PZ 0.00050 -0.01400 -0.00599 47 14 H 1S -0.00250 -0.42279 0.03396 48 15 H 1S -0.00358 -0.44764 0.04872 49 16 H 1S -0.00006 -0.40935 0.00535 50 17 C 1S 0.61886 -0.00338 0.01954 51 1PX 0.05614 -0.00125 -0.00980 52 1PY -0.17450 -0.00143 -0.03885 53 1PZ 0.01028 -0.00054 -0.00707 54 18 H 1S -0.41648 0.00111 -0.03080 55 19 H 1S -0.42084 0.00092 -0.03335 56 20 H 1S -0.44863 0.00318 -0.00380 57 21 H 1S -0.01566 0.03906 0.56616 58 22 H 1S -0.00858 0.01038 0.14509 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12145 2 1PX 0.03072 0.94621 3 1PY -0.08333 -0.03177 1.08952 4 1PZ -0.00791 -0.00262 0.01005 0.87299 5 2 C 1S 0.32758 -0.47933 0.17021 0.02106 1.12668 6 1PX 0.48339 -0.52296 0.24041 0.05031 -0.02816 7 1PY -0.14737 0.21520 0.04608 -0.05013 0.06826 8 1PZ -0.02211 0.05162 -0.05092 0.93086 0.00304 9 3 C 1S -0.00996 -0.00749 0.00986 0.00057 0.02569 10 1PX 0.03206 0.02949 0.02614 0.00117 -0.03485 11 1PY 0.01453 -0.00020 -0.00322 -0.00165 0.00262 12 1PZ 0.00024 0.00024 -0.00098 0.02915 0.00103 13 4 C 1S 0.26981 0.36837 0.30322 0.00548 -0.02341 14 1PX -0.36346 -0.36393 -0.37008 -0.00238 0.02116 15 1PY -0.30225 -0.37216 -0.22100 -0.01314 0.00070 16 1PZ -0.00869 -0.00409 -0.00783 0.25816 0.00048 17 5 H 1S 0.00715 0.01895 -0.01441 0.00345 0.56610 18 6 H 1S 0.05391 0.05895 0.04124 0.00071 -0.00821 19 7 C 1S -0.01241 -0.01415 -0.01957 -0.00047 -0.00035 20 1PX 0.00893 0.00694 0.01126 -0.00266 -0.00214 21 1PY -0.01857 -0.01702 0.00350 0.00077 0.00109 22 1PZ 0.00882 0.00318 -0.01511 -0.01117 -0.00256 23 8 C 1S -0.01619 0.01381 0.00630 -0.00079 0.30265 24 1PX -0.00571 -0.01195 -0.00183 0.01341 0.32688 25 1PY -0.01875 0.01916 0.00906 -0.01565 0.25505 26 1PZ 0.00042 -0.00315 0.00018 0.09576 -0.00298 27 9 O 1S -0.00126 -0.00143 -0.00250 -0.00070 0.00073 28 1PX -0.00277 -0.00470 -0.00549 -0.00313 -0.00100 29 1PY 0.00918 0.00616 -0.00712 0.00128 0.00082 30 1PZ -0.00713 -0.00254 0.00855 -0.00068 0.00348 31 10 O 1S 0.00875 -0.01514 0.00120 -0.00403 0.03249 32 1PX 0.03963 -0.04276 0.01595 -0.04596 -0.09134 33 1PY 0.01944 -0.00802 0.00224 0.02295 -0.08560 34 1PZ -0.01212 0.01565 0.00066 -0.14223 0.00071 35 11 O 1S -0.01487 -0.00132 0.02521 0.00300 0.00323 36 1PX 0.02209 0.00009 -0.00690 -0.00871 -0.00238 37 1PY 0.00224 0.00935 -0.00331 0.00106 0.00080 38 1PZ 0.01008 -0.00215 -0.02314 -0.00019 -0.00146 39 12 O 1S -0.01377 0.00091 0.01018 0.00888 -0.02051 40 1PX -0.00892 -0.01021 -0.00320 -0.03024 0.02135 41 1PY -0.00261 0.00374 -0.00651 0.03691 -0.05106 42 1PZ -0.00954 0.00496 0.00533 -0.08158 -0.01724 43 13 C 1S 0.00465 -0.00186 -0.00613 -0.00452 0.01988 44 1PX 0.00912 -0.00125 -0.01103 -0.00427 0.03530 45 1PY 0.01273 -0.00335 -0.01436 -0.01424 0.05054 46 1PZ 0.00148 -0.00064 -0.00130 0.00834 0.00601 47 14 H 1S -0.00023 -0.00066 0.00000 0.01449 0.00092 48 15 H 1S -0.00231 -0.00045 0.00176 -0.01198 0.00532 49 16 H 1S -0.00232 0.00172 0.00042 0.00125 -0.01133 50 17 C 1S 0.00207 0.00126 -0.00746 0.00012 -0.00129 51 1PX -0.00063 -0.00016 0.00268 0.00157 0.00077 52 1PY 0.01337 0.00355 -0.03207 -0.00037 -0.00453 53 1PZ 0.00008 0.00056 0.00094 0.00077 0.00001 54 18 H 1S -0.00104 0.00108 0.00399 -0.00011 0.00026 55 19 H 1S -0.00031 -0.00002 -0.00062 -0.00064 0.00014 56 20 H 1S -0.00268 -0.00035 0.00181 0.00161 0.00051 57 21 H 1S 0.55515 0.16439 -0.77920 -0.03991 -0.00223 58 22 H 1S -0.00580 -0.02257 -0.02446 -0.00039 -0.01113 6 7 8 9 10 6 1PX 0.99971 7 1PY -0.03566 1.09653 8 1PZ 0.00088 -0.00019 1.09235 9 3 C 1S 0.03005 -0.00577 -0.00126 1.12900 10 1PX -0.03701 0.01054 -0.00450 0.05910 1.05065 11 1PY 0.00587 0.00035 0.01299 0.04158 0.06048 12 1PZ -0.00514 0.01211 -0.23993 0.00073 0.00660 13 4 C 1S -0.02037 -0.01126 -0.00009 0.32598 -0.49817 14 1PX 0.01282 -0.00572 -0.00321 0.48282 -0.54179 15 1PY 0.01941 -0.00542 -0.00306 -0.17593 0.21594 16 1PZ 0.00339 -0.00247 0.03264 -0.02128 0.04951 17 5 H 1S -0.21271 0.75952 0.04783 0.00062 -0.00383 18 6 H 1S -0.00968 0.00309 0.00351 0.56681 0.56493 19 7 C 1S 0.00100 -0.00027 0.00028 0.29895 0.16149 20 1PX -0.00343 0.00056 -0.01085 -0.15560 0.02461 21 1PY 0.00377 -0.00277 -0.00331 0.37940 0.20292 22 1PZ -0.00468 0.00286 -0.02618 0.03885 0.04343 23 8 C 1S -0.40111 -0.37165 -0.00762 -0.00453 0.01082 24 1PX -0.31292 -0.36821 0.01389 -0.00324 0.00741 25 1PY -0.30684 -0.16411 -0.02318 -0.00297 0.00709 26 1PZ 0.01461 -0.01137 0.22387 0.00053 -0.00170 27 9 O 1S 0.00080 -0.00001 -0.00261 0.03256 0.00236 28 1PX -0.00010 -0.00144 0.03059 0.03510 0.01339 29 1PY -0.00075 0.00123 -0.00699 -0.11847 -0.05324 30 1PZ 0.00533 -0.00276 0.03315 -0.01122 -0.02610 31 10 O 1S -0.02730 -0.04645 -0.00723 0.00029 -0.00026 32 1PX 0.10050 0.08238 -0.00670 0.00426 -0.00708 33 1PY 0.06990 0.05246 0.01444 0.00168 -0.00333 34 1PZ -0.00909 0.01126 -0.04407 -0.00127 0.00334 35 11 O 1S 0.00529 -0.00213 0.00207 -0.01973 0.00130 36 1PX -0.00269 -0.00295 0.02679 -0.03871 -0.01028 37 1PY 0.00053 0.00053 0.00958 -0.03403 -0.02194 38 1PZ -0.00241 -0.00001 0.01610 0.02648 -0.00286 39 12 O 1S 0.02065 0.04197 0.00958 0.00058 -0.00058 40 1PX -0.03237 -0.06824 -0.01589 -0.00078 0.00212 41 1PY 0.06239 0.06501 0.00416 0.00076 -0.00206 42 1PZ 0.02061 0.03937 -0.01665 0.00001 0.00073 43 13 C 1S -0.02253 -0.03143 -0.00537 -0.00041 0.00051 44 1PX -0.04067 -0.05456 -0.01028 -0.00084 0.00106 45 1PY -0.05867 -0.07315 -0.00737 -0.00110 0.00150 46 1PZ -0.00755 -0.00742 -0.00547 -0.00007 0.00003 47 14 H 1S -0.00156 -0.00248 0.00091 0.00005 -0.00014 48 15 H 1S -0.00728 -0.00699 0.00000 -0.00011 0.00048 49 16 H 1S 0.01450 0.01793 0.00034 0.00016 -0.00034 50 17 C 1S -0.00212 0.00138 -0.00086 0.01961 0.00456 51 1PX 0.00108 -0.00056 -0.00274 -0.00765 -0.00136 52 1PY -0.00755 0.00406 -0.00362 0.06014 0.01806 53 1PZ 0.00006 0.00014 -0.00210 -0.00579 -0.00320 54 18 H 1S 0.00052 -0.00019 0.00226 -0.01130 -0.00392 55 19 H 1S 0.00023 -0.00018 0.00422 0.00099 -0.00034 56 20 H 1S 0.00070 0.00017 -0.00508 0.00510 0.00314 57 21 H 1S -0.02850 0.00762 0.00261 -0.01288 0.00969 58 22 H 1S -0.01070 0.00841 0.00075 -0.02289 0.01238 11 12 13 14 15 11 1PY 1.04019 12 1PZ -0.00207 1.07144 13 4 C 1S 0.10635 0.02307 1.11547 14 1PX 0.16179 0.05161 -0.03426 0.95766 15 1PY 0.07834 -0.04818 0.05996 -0.02004 1.07312 16 1PZ -0.04881 0.93688 0.00713 0.00264 0.00668 17 5 H 1S 0.00132 -0.00128 -0.01706 0.01481 0.01425 18 6 H 1S 0.54843 0.00643 -0.01462 0.00123 0.00963 19 7 C 1S -0.52224 -0.03212 -0.00242 -0.01827 0.02997 20 1PX 0.26793 0.05881 -0.01235 -0.01177 0.00669 21 1PY -0.48871 -0.04003 -0.00223 -0.02258 0.01989 22 1PZ -0.06040 0.19883 -0.00564 -0.00876 0.00583 23 8 C 1S -0.00053 0.00015 0.03818 -0.04426 -0.02989 24 1PX -0.00072 -0.00475 0.03467 -0.03666 -0.02677 25 1PY -0.00049 0.00536 0.02418 -0.02835 -0.02205 26 1PZ 0.00166 -0.03229 -0.00058 0.00037 0.00092 27 9 O 1S -0.05427 0.00890 0.00927 0.01058 -0.00649 28 1PX -0.07036 -0.02392 -0.01214 -0.02101 0.01447 29 1PY 0.13165 -0.00457 0.02601 0.03585 -0.01503 30 1PZ 0.00522 -0.02983 0.02736 0.03181 -0.01438 31 10 O 1S -0.00024 0.00123 0.00318 -0.00269 -0.00224 32 1PX 0.00006 0.01602 -0.01739 0.01950 0.01522 33 1PY 0.00107 -0.00761 -0.01154 0.01233 0.01137 34 1PZ -0.00266 0.04829 0.00169 -0.00192 -0.00157 35 11 O 1S 0.04685 -0.01225 -0.00473 -0.00287 -0.00073 36 1PX 0.09300 -0.01479 0.00390 0.00801 -0.00002 37 1PY 0.03781 0.01498 -0.00420 0.00115 -0.00192 38 1PZ -0.07375 -0.00790 0.01264 0.01047 -0.00092 39 12 O 1S 0.00026 -0.00289 0.00034 -0.00142 -0.00256 40 1PX -0.00093 0.00920 0.00903 -0.00959 -0.00461 41 1PY 0.00099 -0.01277 -0.00720 0.00732 0.00463 42 1PZ -0.00148 0.02891 -0.00137 0.00119 0.00001 43 13 C 1S -0.00016 0.00136 0.00097 -0.00057 0.00067 44 1PX -0.00018 0.00118 0.00156 -0.00091 0.00116 45 1PY -0.00047 0.00477 0.00289 -0.00201 0.00088 46 1PZ 0.00016 -0.00325 0.00046 -0.00043 -0.00018 47 14 H 1S 0.00029 -0.00542 0.00042 -0.00057 -0.00041 48 15 H 1S -0.00029 0.00443 0.00163 -0.00190 -0.00134 49 16 H 1S 0.00009 -0.00041 -0.00146 0.00141 0.00071 50 17 C 1S -0.03894 0.00540 0.00212 0.00079 -0.00026 51 1PX 0.01753 -0.00805 -0.00120 -0.00035 -0.00073 52 1PY -0.11469 0.00845 0.00642 0.00228 0.00067 53 1PZ 0.00999 -0.00260 -0.00156 -0.00101 0.00025 54 18 H 1S 0.02288 0.00176 -0.00198 -0.00094 0.00022 55 19 H 1S -0.00398 -0.00042 0.00127 0.00131 -0.00001 56 20 H 1S -0.00853 -0.00166 -0.00138 -0.00165 0.00056 57 21 H 1S -0.00301 0.00203 -0.00851 0.02415 0.01930 58 22 H 1S 0.00944 -0.00120 0.55449 -0.17101 0.78742 16 17 18 19 20 16 1PZ 0.90280 17 5 H 1S -0.00089 0.80784 18 6 H 1S -0.00708 -0.00226 0.80392 19 7 C 1S 0.00392 0.00176 -0.02009 1.08771 20 1PX 0.02926 -0.00119 0.05081 -0.03579 0.75469 21 1PY 0.00396 -0.00184 0.01575 0.06988 -0.05067 22 1PZ 0.08037 0.00238 0.01009 0.00781 -0.04300 23 8 C 1S -0.00015 -0.01968 0.00806 -0.00194 0.00159 24 1PX -0.00174 -0.03139 0.00659 -0.00182 0.00133 25 1PY 0.00144 0.03314 0.00546 -0.00154 0.00139 26 1PZ -0.01257 -0.00400 -0.00003 -0.00001 -0.00100 27 9 O 1S 0.00877 0.00035 -0.00501 0.15219 0.32856 28 1PX -0.08939 0.00065 -0.02031 -0.49913 -0.23606 29 1PY 0.02585 0.00162 -0.02254 0.12514 0.33126 30 1PZ -0.10580 -0.00108 -0.02582 0.28039 0.57061 31 10 O 1S 0.00031 -0.00607 0.00037 -0.00018 0.00016 32 1PX -0.00156 -0.00629 -0.00466 0.00107 -0.00029 33 1PY 0.00015 -0.02108 -0.00270 0.00096 -0.00112 34 1PZ -0.00399 0.01346 0.00018 -0.00012 0.00237 35 11 O 1S -0.01873 -0.00394 0.03089 0.09181 -0.17491 36 1PX -0.07332 0.00155 0.02838 0.30173 -0.06580 37 1PY -0.03048 0.00069 0.02438 0.25360 -0.24031 38 1PZ -0.05042 0.00364 -0.04996 -0.23102 0.36270 39 12 O 1S 0.00014 0.03176 0.00018 -0.00042 0.00013 40 1PX 0.00000 -0.02740 0.00143 -0.00057 0.00101 41 1PY 0.00192 0.04908 -0.00129 0.00037 -0.00096 42 1PZ -0.00405 0.02948 -0.00044 -0.00012 0.00151 43 13 C 1S -0.00006 -0.00948 0.00011 0.00013 0.00003 44 1PX 0.00023 -0.01897 0.00024 0.00029 -0.00006 45 1PY -0.00108 -0.02749 0.00043 0.00031 0.00017 46 1PZ 0.00138 -0.00372 0.00012 0.00001 -0.00021 47 14 H 1S 0.00116 -0.00059 0.00014 -0.00004 -0.00027 48 15 H 1S -0.00087 -0.00086 0.00030 -0.00015 0.00035 49 16 H 1S 0.00009 0.01141 -0.00025 0.00003 -0.00006 50 17 C 1S 0.00808 0.00137 -0.00946 0.03085 -0.01073 51 1PX 0.00397 -0.00065 0.00504 -0.03279 0.01064 52 1PY 0.02786 0.00537 -0.03302 0.02785 0.03230 53 1PZ 0.00442 -0.00019 0.00443 0.01641 -0.03304 54 18 H 1S -0.00689 -0.00056 0.01094 0.05505 -0.05254 55 19 H 1S -0.01301 0.00014 -0.00239 -0.00155 0.02322 56 20 H 1S 0.01200 -0.00044 0.00104 -0.01118 -0.00661 57 21 H 1S 0.00022 0.08231 0.00179 0.01447 -0.01548 58 22 H 1S 0.03955 0.01993 -0.01915 0.06553 -0.02645 21 22 23 24 25 21 1PY 0.82706 22 1PZ 0.00202 0.70058 23 8 C 1S -0.00054 -0.00047 1.08512 24 1PX -0.00046 -0.00083 0.06422 0.82532 25 1PY -0.00060 0.00010 0.04365 0.04947 0.77233 26 1PZ -0.00029 -0.00205 -0.00048 -0.01698 0.01731 27 9 O 1S -0.10894 -0.17955 -0.00043 -0.00039 -0.00028 28 1PX 0.30081 0.57124 -0.00051 0.00014 -0.00109 29 1PY 0.33241 -0.12251 -0.00066 -0.00068 -0.00001 30 1PZ -0.10298 0.46415 -0.00031 0.00058 -0.00103 31 10 O 1S 0.00007 -0.00004 0.15217 -0.37043 0.08257 32 1PX 0.00086 0.00169 0.54489 -0.56344 0.18546 33 1PY 0.00048 -0.00079 -0.16172 0.15045 0.42041 34 1PZ 0.00038 0.00545 -0.14436 0.29728 -0.12944 35 11 O 1S -0.19707 0.14023 0.00132 0.00133 0.00073 36 1PX -0.35341 0.37815 -0.00020 0.00045 -0.00038 37 1PY -0.17884 0.25351 0.00021 0.00040 -0.00006 38 1PZ 0.32779 0.17879 -0.00183 -0.00129 -0.00143 39 12 O 1S -0.00028 -0.00036 0.09288 0.08432 -0.27347 40 1PX 0.00010 0.00094 -0.18281 0.08748 0.27946 41 1PY -0.00029 -0.00132 0.39465 0.15087 -0.51253 42 1PZ 0.00014 0.00355 0.13902 0.11125 -0.30313 43 13 C 1S 0.00010 0.00021 0.03005 0.00416 -0.01688 44 1PX 0.00017 0.00021 0.04327 0.00281 0.00001 45 1PY 0.00026 0.00076 0.00554 -0.02688 0.04883 46 1PZ -0.00001 -0.00053 -0.00823 -0.01400 0.01962 47 14 H 1S -0.00007 -0.00074 -0.00002 -0.00813 0.00837 48 15 H 1S 0.00001 0.00056 -0.01217 -0.00102 0.00949 49 16 H 1S -0.00007 0.00000 0.05481 0.02165 -0.08386 50 17 C 1S -0.01250 0.00790 -0.00039 -0.00047 -0.00027 51 1PX 0.00912 -0.03179 0.00017 0.00016 0.00024 52 1PY 0.02708 -0.02812 -0.00177 -0.00192 -0.00095 53 1PZ -0.01521 -0.01130 0.00017 0.00008 0.00015 54 18 H 1S -0.06253 0.03254 0.00037 0.00038 0.00014 55 19 H 1S 0.00591 0.03756 -0.00012 0.00000 -0.00018 56 20 H 1S 0.00539 -0.03804 0.00010 0.00000 0.00016 57 21 H 1S -0.00132 0.00212 -0.02100 -0.01607 -0.01661 58 22 H 1S 0.05842 0.01155 0.00009 -0.00023 -0.00161 26 27 28 29 30 26 1PZ 0.68144 27 9 O 1S -0.00020 1.85233 28 1PX 0.00420 0.25014 1.36584 29 1PY -0.00116 -0.09412 0.10854 1.78627 30 1PZ 0.00458 -0.13660 0.07409 -0.10842 1.49307 31 10 O 1S 0.09100 -0.00001 -0.00022 -0.00001 -0.00007 32 1PX 0.30469 0.00045 -0.00193 0.00070 -0.00182 33 1PY -0.12080 0.00010 0.00123 -0.00029 0.00134 34 1PZ 0.69838 0.00044 -0.00643 0.00153 -0.00730 35 11 O 1S 0.00036 0.03628 -0.00054 0.11586 -0.02000 36 1PX 0.00381 -0.00351 0.05901 0.12738 -0.22597 37 1PY 0.00134 0.04304 0.00380 0.06091 -0.05958 38 1PZ 0.00214 -0.00584 -0.20596 -0.13582 -0.12666 39 12 O 1S -0.08586 -0.00006 0.00031 0.00009 0.00040 40 1PX 0.14474 -0.00001 -0.00130 0.00014 -0.00150 41 1PY -0.27236 -0.00005 0.00183 -0.00014 0.00189 42 1PZ 0.35496 0.00030 -0.00391 0.00106 -0.00444 43 13 C 1S -0.00370 0.00002 -0.00014 -0.00003 -0.00024 44 1PX -0.00992 0.00002 -0.00008 -0.00011 -0.00024 45 1PY 0.02693 0.00006 -0.00059 -0.00007 -0.00082 46 1PZ -0.02620 -0.00005 0.00046 -0.00012 0.00053 47 14 H 1S -0.04372 -0.00007 0.00074 -0.00017 0.00086 48 15 H 1S 0.03744 0.00003 -0.00065 0.00012 -0.00071 49 16 H 1S -0.01453 0.00001 0.00007 0.00006 0.00005 50 17 C 1S -0.00025 -0.01013 0.01860 -0.00604 -0.01159 51 1PX -0.00049 -0.00105 -0.00452 0.01059 0.00232 52 1PY -0.00088 -0.01736 0.01105 -0.08609 0.00903 53 1PZ -0.00039 0.00171 0.00794 0.01495 0.00126 54 18 H 1S 0.00038 0.01041 0.00881 0.01282 -0.00204 55 19 H 1S 0.00066 0.00304 -0.02587 -0.00949 -0.02755 56 20 H 1S -0.00079 0.00327 0.00820 -0.01378 0.04030 57 21 H 1S -0.00101 0.00195 0.00002 -0.00193 0.00378 58 22 H 1S -0.00064 0.00449 0.01261 -0.02507 -0.01037 31 32 33 34 35 31 10 O 1S 1.85227 32 1PX -0.28727 1.33243 33 1PY 0.05282 0.12133 1.79684 34 1PZ 0.06865 0.06600 0.04442 1.52196 35 11 O 1S 0.00023 -0.00042 -0.00010 -0.00070 1.85049 36 1PX -0.00019 -0.00200 0.00049 -0.00552 -0.21444 37 1PY -0.00004 -0.00080 0.00023 -0.00202 0.07306 38 1PZ -0.00029 -0.00048 0.00091 -0.00341 0.12207 39 12 O 1S 0.03635 0.05162 0.10374 0.01710 -0.00006 40 1PX 0.02237 0.05600 -0.15600 -0.10519 -0.00018 41 1PY 0.03661 -0.01884 0.16330 0.11347 -0.00035 42 1PZ 0.00568 -0.06815 0.14275 -0.22382 -0.00060 43 13 C 1S -0.01045 -0.02091 0.00552 0.00646 -0.00008 44 1PX -0.00697 -0.03153 -0.03799 -0.00586 -0.00009 45 1PY -0.01622 -0.03785 -0.06070 -0.00852 -0.00010 46 1PZ -0.00060 -0.00183 -0.01678 0.00405 0.00008 47 14 H 1S 0.00309 0.01114 -0.01488 0.03379 0.00009 48 15 H 1S 0.00352 -0.00519 -0.01687 -0.04078 -0.00002 49 16 H 1S 0.01040 -0.00203 0.01552 -0.00166 -0.00012 50 17 C 1S -0.00009 0.00010 0.00010 0.00036 0.07679 51 1PX 0.00008 0.00020 -0.00018 0.00052 -0.06392 52 1PY -0.00033 0.00056 0.00015 0.00126 0.28457 53 1PZ 0.00003 0.00009 -0.00011 0.00047 -0.00723 54 18 H 1S 0.00003 -0.00030 -0.00002 -0.00052 -0.01998 55 19 H 1S -0.00003 -0.00024 0.00017 -0.00095 0.02019 56 20 H 1S 0.00006 0.00038 -0.00016 0.00107 0.02853 57 21 H 1S -0.00117 0.01054 0.00166 -0.00131 0.01097 58 22 H 1S -0.00015 -0.00079 0.00044 0.00068 -0.00456 36 37 38 39 40 36 1PX 1.58608 37 1PY 0.00093 1.27849 38 1PZ 0.15108 0.09127 1.72072 39 12 O 1S 0.00108 0.00004 0.00035 1.85001 40 1PX 0.00004 -0.00066 -0.00070 0.24476 1.48383 41 1PY 0.00164 0.00054 0.00147 -0.05253 -0.09219 42 1PZ -0.00299 -0.00126 -0.00188 -0.06510 0.05143 43 13 C 1S -0.00025 -0.00007 -0.00008 0.07754 -0.27824 44 1PX -0.00045 -0.00004 -0.00010 0.19154 -0.38366 45 1PY -0.00098 -0.00020 -0.00046 0.22113 -0.52675 46 1PZ 0.00035 0.00014 0.00023 0.01491 -0.02975 47 14 H 1S 0.00068 0.00023 0.00039 0.01927 0.02220 48 15 H 1S -0.00039 -0.00021 -0.00039 0.02969 0.05346 49 16 H 1S 0.00014 0.00002 0.00016 -0.01969 0.01475 50 17 C 1S 0.12719 -0.34046 -0.02241 -0.00017 -0.00024 51 1PX 0.01777 0.21202 0.01647 0.00006 0.00027 52 1PY 0.33308 -0.71728 -0.07102 -0.00021 -0.00021 53 1PZ -0.00408 0.00527 0.09872 -0.00004 0.00012 54 18 H 1S -0.01852 -0.00347 0.00195 0.00003 0.00006 55 19 H 1S 0.00268 0.02481 0.06610 0.00006 -0.00016 56 20 H 1S -0.06148 0.01090 -0.02464 -0.00012 0.00017 57 21 H 1S -0.06060 0.01246 -0.01307 0.00899 0.02441 58 22 H 1S -0.01554 -0.00292 0.00671 -0.00205 0.00023 41 42 43 44 45 41 1PY 1.31061 42 1PZ -0.11188 1.79313 43 13 C 1S -0.23625 -0.00063 1.10451 44 1PX -0.38983 0.00553 -0.08934 0.98399 45 1PY -0.31500 0.00574 -0.09570 -0.19370 0.93308 46 1PZ -0.02396 0.09830 -0.00707 -0.00815 -0.01673 47 14 H 1S 0.01322 -0.06637 0.52619 -0.17799 -0.18861 48 15 H 1S -0.01557 0.03820 0.52577 -0.64987 0.30783 49 16 H 1S -0.01177 0.00536 0.52478 0.39140 -0.60868 50 17 C 1S 0.00015 0.00014 0.00000 0.00007 0.00023 51 1PX -0.00025 0.00037 0.00006 -0.00002 -0.00008 52 1PY 0.00040 0.00087 0.00020 0.00029 0.00023 53 1PZ -0.00014 0.00022 0.00001 0.00003 0.00006 54 18 H 1S -0.00005 -0.00026 -0.00001 0.00004 -0.00006 55 19 H 1S 0.00024 -0.00057 -0.00003 -0.00001 -0.00012 56 20 H 1S -0.00035 0.00062 0.00006 0.00006 0.00010 57 21 H 1S 0.00935 0.00602 0.00273 0.00157 0.00088 58 22 H 1S 0.00057 -0.00053 0.00120 0.00224 0.00276 46 47 48 49 50 46 1PZ 1.15332 47 14 H 1S 0.79070 0.85369 48 15 H 1S -0.41665 0.00316 0.84677 49 16 H 1S -0.40500 -0.00035 0.00332 0.84437 50 17 C 1S 0.00000 -0.00005 0.00000 0.00002 1.10519 51 1PX -0.00004 -0.00006 0.00005 -0.00007 0.03260 52 1PY -0.00011 -0.00018 -0.00004 0.00013 -0.12681 53 1PZ -0.00005 -0.00005 0.00006 -0.00003 0.00231 54 18 H 1S 0.00006 0.00011 -0.00003 0.00011 0.52472 55 19 H 1S 0.00006 0.00011 -0.00010 0.00011 0.52648 56 20 H 1S -0.00008 -0.00013 0.00009 -0.00004 0.52594 57 21 H 1S -0.00041 0.00079 0.00095 0.00299 0.00840 58 22 H 1S 0.00017 -0.00012 -0.00028 -0.00013 0.00364 51 52 53 54 55 51 1PX 1.13693 52 1PY 0.08680 0.78171 53 1PZ 0.00206 0.00748 1.15351 54 18 H 1S -0.53111 -0.33565 0.54050 0.84187 55 19 H 1S -0.10758 -0.26706 -0.78039 0.00029 0.85247 56 20 H 1S 0.79147 -0.03428 0.25131 0.00357 0.00328 57 21 H 1S -0.00517 0.01404 -0.00018 0.00357 0.00259 58 22 H 1S -0.00133 0.01261 -0.00097 -0.00278 0.00033 56 57 58 56 20 H 1S 0.84693 57 21 H 1S 0.00404 0.81108 58 22 H 1S 0.00211 0.06739 0.84448 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12145 2 1PX 0.00000 0.94621 3 1PY 0.00000 0.00000 1.08952 4 1PZ 0.00000 0.00000 0.00000 0.87299 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12668 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99971 7 1PY 0.00000 1.09653 8 1PZ 0.00000 0.00000 1.09235 9 3 C 1S 0.00000 0.00000 0.00000 1.12900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05065 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04019 12 1PZ 0.00000 1.07144 13 4 C 1S 0.00000 0.00000 1.11547 14 1PX 0.00000 0.00000 0.00000 0.95766 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07312 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.90280 17 5 H 1S 0.00000 0.80784 18 6 H 1S 0.00000 0.00000 0.80392 19 7 C 1S 0.00000 0.00000 0.00000 1.08771 20 1PX 0.00000 0.00000 0.00000 0.00000 0.75469 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.82706 22 1PZ 0.00000 0.70058 23 8 C 1S 0.00000 0.00000 1.08512 24 1PX 0.00000 0.00000 0.00000 0.82532 25 1PY 0.00000 0.00000 0.00000 0.00000 0.77233 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.68144 27 9 O 1S 0.00000 1.85233 28 1PX 0.00000 0.00000 1.36584 29 1PY 0.00000 0.00000 0.00000 1.78627 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.49307 31 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 O 1S 1.85227 32 1PX 0.00000 1.33243 33 1PY 0.00000 0.00000 1.79684 34 1PZ 0.00000 0.00000 0.00000 1.52196 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 1.85049 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.58608 37 1PY 0.00000 1.27849 38 1PZ 0.00000 0.00000 1.72072 39 12 O 1S 0.00000 0.00000 0.00000 1.85001 40 1PX 0.00000 0.00000 0.00000 0.00000 1.48383 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.31061 42 1PZ 0.00000 1.79313 43 13 C 1S 0.00000 0.00000 1.10451 44 1PX 0.00000 0.00000 0.00000 0.98399 45 1PY 0.00000 0.00000 0.00000 0.00000 0.93308 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.15332 47 14 H 1S 0.00000 0.85369 48 15 H 1S 0.00000 0.00000 0.84677 49 16 H 1S 0.00000 0.00000 0.00000 0.84437 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 1.10519 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.13693 52 1PY 0.00000 0.78171 53 1PZ 0.00000 0.00000 1.15351 54 18 H 1S 0.00000 0.00000 0.00000 0.84187 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.85247 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84693 57 21 H 1S 0.00000 0.81108 58 22 H 1S 0.00000 0.00000 0.84448 Gross orbital populations: 1 1 1 C 1S 1.12145 2 1PX 0.94621 3 1PY 1.08952 4 1PZ 0.87299 5 2 C 1S 1.12668 6 1PX 0.99971 7 1PY 1.09653 8 1PZ 1.09235 9 3 C 1S 1.12900 10 1PX 1.05065 11 1PY 1.04019 12 1PZ 1.07144 13 4 C 1S 1.11547 14 1PX 0.95766 15 1PY 1.07312 16 1PZ 0.90280 17 5 H 1S 0.80784 18 6 H 1S 0.80392 19 7 C 1S 1.08771 20 1PX 0.75469 21 1PY 0.82706 22 1PZ 0.70058 23 8 C 1S 1.08512 24 1PX 0.82532 25 1PY 0.77233 26 1PZ 0.68144 27 9 O 1S 1.85233 28 1PX 1.36584 29 1PY 1.78627 30 1PZ 1.49307 31 10 O 1S 1.85227 32 1PX 1.33243 33 1PY 1.79684 34 1PZ 1.52196 35 11 O 1S 1.85049 36 1PX 1.58608 37 1PY 1.27849 38 1PZ 1.72072 39 12 O 1S 1.85001 40 1PX 1.48383 41 1PY 1.31061 42 1PZ 1.79313 43 13 C 1S 1.10451 44 1PX 0.98399 45 1PY 0.93308 46 1PZ 1.15332 47 14 H 1S 0.85369 48 15 H 1S 0.84677 49 16 H 1S 0.84437 50 17 C 1S 1.10519 51 1PX 1.13693 52 1PY 0.78171 53 1PZ 1.15351 54 18 H 1S 0.84187 55 19 H 1S 0.85247 56 20 H 1S 0.84693 57 21 H 1S 0.81108 58 22 H 1S 0.84448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.315262 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.291291 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.049046 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.807841 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803915 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 3.370044 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.364207 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.497507 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.503496 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.435769 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.437582 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174895 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853687 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846765 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844367 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.177339 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841868 19 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 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 O 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.852468 0.000000 0.000000 0.000000 20 H 0.000000 0.846933 0.000000 0.000000 21 H 0.000000 0.000000 0.811080 0.000000 22 H 0.000000 0.000000 0.000000 0.844476 Mulliken charges: 1 1 C -0.030161 2 C -0.315262 3 C -0.291291 4 C -0.049046 5 H 0.192159 6 H 0.196085 7 C 0.629956 8 C 0.635793 9 O -0.497507 10 O -0.503496 11 O -0.435769 12 O -0.437582 13 C -0.174895 14 H 0.146313 15 H 0.153235 16 H 0.155633 17 C -0.177339 18 H 0.158132 19 H 0.147532 20 H 0.153067 21 H 0.188920 22 H 0.155524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158759 2 C -0.123103 3 C -0.095206 4 C 0.106478 7 C 0.629956 8 C 0.635793 9 O -0.497507 10 O -0.503496 11 O -0.435769 12 O -0.437582 13 C 0.280285 17 C 0.281393 APT charges: 1 1 C 0.078908 2 C -0.754883 3 C -0.656072 4 C 0.049502 5 H 0.219432 6 H 0.235942 7 C 1.556975 8 C 1.630500 9 O -0.872814 10 O -0.881126 11 O -0.813389 12 O -0.819717 13 C -0.079935 14 H 0.136023 15 H 0.154024 16 H 0.142120 17 C -0.095018 18 H 0.146512 19 H 0.135771 20 H 0.155318 21 H 0.173743 22 H 0.158167 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.252651 2 C -0.535451 3 C -0.420130 4 C 0.207669 7 C 1.556975 8 C 1.630500 9 O -0.872814 10 O -0.881126 11 O -0.813389 12 O -0.819717 13 C 0.352232 17 C 0.342584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= -0.8638 Z= 0.4163 Tot= 0.9904 N-N= 4.022959652952D+02 E-N=-7.203322177982D+02 KE=-3.911908505437D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188901 -0.966076 2 O -1.184210 -0.965260 3 O -1.128250 -0.919322 4 O -1.123281 -0.913187 5 O -1.071976 -1.044151 6 O -1.031242 -0.976677 7 O -0.959544 -0.899265 8 O -0.932521 -0.894200 9 O -0.870167 -0.826440 10 O -0.815504 -0.740785 11 O -0.755531 -0.675070 12 O -0.734143 -0.657694 13 O -0.667442 -0.569318 14 O -0.646143 -0.535272 15 O -0.623616 -0.491207 16 O -0.620677 -0.510603 17 O -0.615225 -0.507619 18 O -0.604435 -0.491183 19 O -0.578364 -0.516461 20 O -0.552536 -0.484039 21 O -0.539284 -0.472638 22 O -0.534755 -0.466802 23 O -0.526683 -0.466440 24 O -0.519864 -0.461756 25 O -0.493286 -0.430854 26 O -0.482827 -0.384558 27 O -0.471183 -0.425322 28 O -0.465376 -0.429248 29 O -0.423697 -0.280428 30 O -0.420610 -0.277731 31 O -0.414045 -0.250264 32 O -0.409535 -0.252647 33 O -0.388248 -0.377026 34 V -0.053195 -0.297727 35 V 0.003475 -0.235480 36 V 0.032365 -0.200378 37 V 0.039099 -0.196108 38 V 0.042459 -0.191466 39 V 0.052864 -0.221944 40 V 0.096565 -0.196760 41 V 0.104615 -0.172402 42 V 0.121028 -0.112030 43 V 0.123858 -0.108965 44 V 0.137585 -0.168583 45 V 0.142730 -0.160955 46 V 0.157417 -0.087369 47 V 0.169952 -0.108911 48 V 0.174547 -0.247776 49 V 0.182916 -0.176409 50 V 0.185112 -0.257375 51 V 0.185885 -0.248392 52 V 0.188147 -0.240295 53 V 0.188285 -0.231544 54 V 0.190317 -0.230789 55 V 0.191136 -0.238853 56 V 0.202058 -0.267605 57 V 0.204315 -0.262774 58 V 0.205977 -0.254766 Total kinetic energy from orbitals=-3.911908505437D+01 Exact polarizability: 170.425 -13.665 83.318 -17.532 3.328 33.113 Approx polarizability: 107.305 -11.087 59.749 -16.417 3.318 23.803 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3059 -0.0121 -0.0080 1.0611 13.8724 21.9374 Low frequencies --- 25.0762 26.3675 30.0057 Diagonal vibrational polarizability: 84.8833295 54.5136302 256.7731581 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 -- 16.7444 25.0135 29.9535 Red. masses -- 4.2390 1.9428 1.7208 Frc consts -- 0.0007 0.0007 0.0009 IR Inten -- 1.2662 2.6819 1.6733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 0.00 -0.04 0.00 0.00 -0.02 2 6 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 3 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.02 4 6 0.00 0.00 -0.08 -0.01 0.00 -0.07 0.00 0.00 -0.04 5 1 -0.01 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.03 6 1 0.00 0.00 -0.11 -0.01 0.01 -0.07 -0.01 0.01 -0.03 7 6 -0.01 -0.01 0.00 0.02 0.01 0.02 0.02 0.01 0.03 8 6 0.01 -0.02 0.05 0.00 0.00 0.02 0.00 0.00 0.00 9 8 -0.03 -0.05 -0.02 0.10 0.02 0.15 0.09 0.03 0.14 10 8 0.06 -0.08 0.29 0.01 -0.01 0.08 0.00 0.00 0.02 11 8 0.02 0.04 0.09 -0.05 -0.01 -0.10 -0.04 -0.01 -0.07 12 8 -0.04 0.05 -0.22 -0.02 0.00 -0.02 -0.01 0.00 0.00 13 6 -0.02 0.03 -0.18 -0.02 0.00 0.03 0.00 -0.01 0.04 14 1 0.27 -0.21 -0.17 0.10 -0.07 0.04 0.07 -0.04 0.05 15 1 -0.18 0.13 0.15 -0.09 0.03 0.16 -0.04 0.00 0.11 16 1 -0.14 0.17 -0.50 -0.08 0.04 -0.09 -0.03 0.01 -0.02 17 6 0.01 0.03 0.17 -0.01 0.00 -0.05 -0.06 -0.01 -0.08 18 1 0.12 0.10 0.32 -0.35 -0.09 -0.43 0.29 0.08 0.33 19 1 -0.15 -0.06 0.23 0.51 0.09 -0.14 -0.58 -0.12 0.03 20 1 0.06 0.06 0.01 -0.17 0.00 0.46 0.11 0.00 -0.59 21 1 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.01 22 1 0.00 0.00 -0.13 -0.01 0.00 -0.11 -0.01 0.00 -0.07 4 5 6 A A A Frequencies -- 33.9506 53.9528 94.9688 Red. masses -- 1.1758 4.4588 2.9055 Frc consts -- 0.0008 0.0076 0.0154 IR Inten -- 0.6735 0.4673 0.5751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.09 -0.02 0.01 -0.02 -0.07 2 6 0.00 0.01 0.00 0.01 0.06 0.02 0.02 -0.04 0.24 3 6 0.00 0.00 0.02 0.02 0.02 0.00 0.01 0.01 -0.09 4 6 0.00 0.00 0.02 0.03 0.08 -0.01 0.01 -0.01 -0.07 5 1 0.00 0.01 0.00 -0.03 0.04 0.07 0.03 -0.06 0.59 6 1 0.00 0.00 0.03 0.06 -0.02 0.00 0.00 0.01 -0.13 7 6 -0.01 0.00 0.00 -0.07 -0.01 0.00 0.01 0.00 -0.04 8 6 0.00 0.01 -0.02 0.07 -0.01 0.02 0.01 -0.02 0.09 9 8 -0.02 0.00 -0.03 -0.10 -0.10 0.00 0.04 -0.02 0.02 10 8 -0.01 0.02 -0.07 0.06 -0.11 0.03 -0.03 0.01 -0.08 11 8 0.00 0.00 0.01 -0.15 0.05 0.00 -0.03 0.04 -0.05 12 8 0.01 0.00 0.02 0.17 0.02 0.00 0.02 -0.03 0.14 13 6 0.03 -0.02 0.04 0.26 -0.07 0.00 -0.03 0.03 -0.16 14 1 0.47 -0.39 0.06 0.20 -0.01 0.00 -0.12 -0.15 -0.23 15 1 -0.21 0.13 0.53 0.27 -0.18 -0.10 0.03 0.18 -0.16 16 1 -0.15 0.19 -0.45 0.37 -0.07 0.11 -0.03 0.11 -0.28 17 6 -0.01 0.00 -0.01 -0.30 0.01 -0.03 -0.02 0.04 0.09 18 1 -0.01 -0.01 -0.02 -0.40 0.05 -0.11 -0.02 0.11 0.14 19 1 -0.01 0.01 -0.01 -0.25 0.07 -0.06 -0.03 -0.06 0.13 20 1 -0.01 -0.01 -0.01 -0.33 -0.11 0.05 -0.02 0.07 0.10 21 1 0.00 0.00 0.01 0.02 0.09 -0.07 0.01 0.00 -0.39 22 1 0.00 0.00 0.04 0.06 0.08 -0.02 -0.01 -0.01 -0.08 7 8 9 A A A Frequencies -- 117.8599 138.0686 163.9065 Red. masses -- 4.0586 2.3038 4.1251 Frc consts -- 0.0332 0.0259 0.0653 IR Inten -- 1.5191 4.8454 14.8883 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.11 0.02 -0.02 0.24 0.06 -0.02 0.09 2 6 0.09 -0.11 -0.03 0.01 -0.02 -0.07 0.05 -0.05 0.04 3 6 0.07 0.07 0.08 0.01 0.02 -0.11 0.04 0.02 0.03 4 6 0.05 0.01 -0.01 0.01 -0.01 0.02 0.04 0.00 0.19 5 1 0.08 -0.12 0.09 -0.01 0.00 -0.46 0.04 -0.05 0.09 6 1 0.05 0.08 0.18 0.00 0.03 -0.29 0.05 0.01 0.07 7 6 0.06 0.07 0.05 0.02 0.01 -0.03 0.00 0.02 -0.12 8 6 0.06 -0.08 -0.02 0.01 -0.02 0.02 0.04 -0.04 -0.06 9 8 -0.02 0.02 -0.04 0.03 -0.01 0.00 0.03 0.00 -0.04 10 8 0.09 0.00 0.01 0.01 0.00 -0.02 0.05 -0.01 -0.04 11 8 0.05 0.13 0.13 0.00 0.05 -0.01 -0.13 0.04 -0.24 12 8 -0.07 -0.13 -0.01 0.01 -0.04 0.09 -0.03 -0.03 -0.15 13 6 -0.21 0.00 0.04 -0.04 0.01 -0.10 -0.07 -0.01 0.10 14 1 -0.19 0.04 0.06 -0.12 -0.10 -0.15 0.02 0.14 0.17 15 1 -0.19 0.12 0.09 0.01 0.12 -0.11 -0.11 -0.06 0.14 16 1 -0.34 -0.06 0.01 -0.05 0.06 -0.18 -0.15 -0.10 0.17 17 6 -0.20 0.06 -0.10 -0.08 0.03 -0.01 -0.05 0.07 0.19 18 1 -0.31 0.07 -0.20 -0.12 0.06 -0.03 -0.04 0.24 0.31 19 1 -0.24 0.25 -0.16 -0.07 0.04 -0.02 0.00 -0.24 0.30 20 1 -0.23 -0.18 -0.07 -0.09 -0.03 0.02 -0.06 0.22 0.25 21 1 0.14 -0.04 -0.24 0.03 -0.04 0.66 0.07 -0.02 0.01 22 1 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.03 -0.01 0.40 10 11 12 A A A Frequencies -- 190.1216 231.9975 272.7249 Red. masses -- 4.5671 4.0831 5.0886 Frc consts -- 0.0973 0.1295 0.2230 IR Inten -- 1.8517 3.8925 4.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.13 0.05 0.10 0.12 0.10 -0.21 0.02 2 6 -0.02 -0.03 0.21 0.03 0.01 0.14 0.13 -0.16 0.01 3 6 0.00 -0.02 -0.15 0.00 0.05 -0.11 0.00 0.07 0.00 4 6 -0.02 -0.10 -0.01 0.02 0.13 -0.06 -0.03 -0.04 -0.03 5 1 0.04 -0.02 0.36 -0.04 -0.01 0.21 0.22 -0.12 -0.03 6 1 -0.06 0.04 -0.35 0.05 -0.01 -0.34 -0.02 0.08 -0.05 7 6 0.10 0.01 -0.02 -0.12 0.00 0.05 -0.10 0.05 0.05 8 6 -0.08 0.04 -0.01 0.09 -0.06 -0.02 0.00 0.01 0.02 9 8 0.11 -0.02 0.01 -0.12 -0.09 0.09 -0.14 -0.04 0.04 10 8 -0.10 0.03 -0.08 0.06 -0.09 -0.09 0.06 0.29 0.04 11 8 0.13 0.08 0.11 -0.08 -0.04 0.06 -0.14 0.03 -0.01 12 8 -0.07 0.11 -0.21 0.04 -0.05 -0.12 -0.08 0.02 -0.01 13 6 0.08 -0.05 0.10 -0.11 0.07 0.07 0.12 -0.16 -0.05 14 1 0.21 0.12 0.17 -0.05 0.21 0.13 0.12 -0.22 -0.07 15 1 -0.01 -0.29 0.09 -0.12 0.15 0.14 0.09 -0.34 -0.12 16 1 0.16 -0.09 0.23 -0.29 -0.05 0.10 0.32 -0.07 -0.01 17 6 -0.10 0.02 -0.04 0.15 0.01 -0.10 0.09 0.09 -0.06 18 1 -0.20 0.05 -0.12 0.27 -0.18 -0.12 0.21 -0.06 -0.05 19 1 -0.14 0.15 -0.09 0.17 0.11 -0.14 0.13 0.12 -0.07 20 1 -0.13 -0.19 -0.02 0.18 0.16 -0.17 0.12 0.27 -0.11 21 1 -0.06 -0.08 0.06 0.09 0.10 0.13 0.13 -0.20 0.07 22 1 -0.04 -0.09 -0.06 0.04 0.14 -0.22 -0.16 -0.07 -0.12 13 14 15 A A A Frequencies -- 315.6946 338.1247 375.6170 Red. masses -- 4.8489 4.4524 3.8337 Frc consts -- 0.2847 0.2999 0.3187 IR Inten -- 10.5604 9.3913 17.2093 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 0.07 0.04 0.26 0.05 0.02 0.00 0.06 2 6 0.08 -0.04 0.07 -0.03 0.01 0.06 0.00 -0.02 0.04 3 6 -0.08 -0.01 0.05 0.06 0.01 0.01 0.14 0.03 0.22 4 6 -0.08 -0.02 -0.18 0.10 0.21 -0.06 0.09 -0.03 -0.21 5 1 0.14 -0.02 0.00 -0.20 -0.03 0.07 0.01 -0.01 -0.15 6 1 -0.08 -0.01 -0.02 0.15 -0.08 -0.04 0.11 0.05 0.42 7 6 -0.07 -0.01 0.07 0.01 -0.03 0.02 0.11 0.03 0.10 8 6 0.09 0.00 0.03 -0.03 -0.06 0.02 -0.07 0.02 0.08 9 8 -0.05 0.31 -0.07 0.02 0.07 -0.03 -0.02 -0.09 -0.07 10 8 0.08 0.02 -0.04 0.00 0.13 0.01 -0.13 -0.11 -0.04 11 8 0.00 -0.13 -0.03 0.06 -0.09 -0.02 -0.05 0.04 -0.10 12 8 0.09 0.02 -0.05 -0.17 -0.08 -0.03 -0.04 0.06 -0.02 13 6 0.01 0.10 0.03 -0.03 -0.24 -0.05 0.00 0.02 0.01 14 1 0.03 0.16 0.05 -0.01 -0.29 -0.06 0.02 0.03 0.02 15 1 0.02 0.15 0.06 -0.05 -0.39 -0.09 -0.02 -0.03 0.01 16 1 -0.09 0.03 0.04 0.16 -0.15 -0.02 0.03 0.03 0.02 17 6 -0.10 -0.16 0.09 -0.04 -0.12 0.05 0.02 0.07 -0.01 18 1 -0.18 -0.03 0.11 -0.10 -0.02 0.06 0.07 0.07 0.03 19 1 -0.11 -0.25 0.13 -0.06 -0.16 0.07 0.05 0.00 0.02 20 1 -0.13 -0.22 0.15 -0.06 -0.19 0.08 0.04 0.15 -0.01 21 1 0.05 -0.13 0.23 0.13 0.26 0.08 0.01 -0.02 0.32 22 1 -0.15 -0.02 -0.54 0.22 0.23 -0.20 0.07 -0.01 -0.63 16 17 18 A A A Frequencies -- 478.0839 552.8205 580.4928 Red. masses -- 5.6123 4.2509 3.9377 Frc consts -- 0.7558 0.7654 0.7818 IR Inten -- 4.8341 3.9756 10.1691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.06 0.07 0.05 -0.02 -0.03 -0.03 -0.04 0.03 2 6 -0.15 0.17 0.09 0.02 -0.15 0.00 -0.02 0.00 -0.02 3 6 -0.12 -0.10 0.13 -0.15 0.08 0.06 0.00 0.19 -0.02 4 6 -0.14 -0.12 -0.11 -0.13 0.21 -0.04 -0.06 0.03 0.06 5 1 -0.29 0.11 0.16 0.00 -0.13 -0.28 0.02 0.00 0.30 6 1 -0.21 0.01 0.37 -0.12 0.04 0.56 -0.14 0.33 -0.52 7 6 0.09 0.00 -0.01 -0.04 0.07 -0.17 0.13 0.16 0.20 8 6 0.13 -0.09 -0.04 -0.01 -0.07 0.16 -0.04 0.04 -0.18 9 8 0.05 -0.11 -0.03 0.02 -0.17 0.08 -0.09 -0.13 -0.02 10 8 0.21 0.18 0.00 -0.03 0.05 -0.04 0.01 0.00 0.06 11 8 0.02 0.07 -0.04 0.16 -0.01 -0.04 0.10 -0.06 -0.12 12 8 0.09 -0.13 -0.05 0.04 0.03 -0.05 0.02 -0.01 0.04 13 6 -0.02 -0.06 -0.01 0.04 0.07 0.01 0.00 0.01 0.00 14 1 -0.02 -0.01 0.00 0.04 0.12 0.03 -0.01 0.00 -0.01 15 1 0.01 0.03 0.00 0.03 0.10 0.03 0.02 0.04 0.00 16 1 -0.12 -0.12 0.00 -0.04 0.02 0.03 -0.02 0.01 -0.01 17 6 0.01 0.09 -0.02 0.00 -0.07 0.01 0.00 -0.12 0.02 18 1 0.02 0.09 -0.01 -0.12 0.12 0.03 -0.12 0.12 0.07 19 1 0.01 0.08 -0.01 -0.05 -0.12 0.04 -0.04 -0.23 0.07 20 1 0.01 0.09 -0.02 -0.03 -0.22 0.05 -0.03 -0.23 0.07 21 1 -0.34 0.02 0.16 0.24 0.02 0.19 -0.01 -0.02 -0.20 22 1 -0.08 -0.08 -0.34 -0.19 0.17 0.14 -0.19 0.02 -0.18 19 20 21 A A A Frequencies -- 633.3797 649.7895 711.5000 Red. masses -- 4.4779 4.9459 5.0084 Frc consts -- 1.0584 1.2304 1.4938 IR Inten -- 23.4871 17.2218 19.8637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.10 -0.02 -0.05 -0.08 -0.09 -0.02 0.01 2 6 -0.12 -0.10 -0.05 0.08 0.25 0.01 -0.10 0.05 0.04 3 6 0.08 0.02 -0.07 0.00 0.10 -0.04 0.26 0.23 -0.03 4 6 0.05 -0.06 0.08 -0.04 -0.10 0.02 0.14 -0.19 -0.08 5 1 -0.31 -0.13 -0.40 0.14 0.28 -0.37 -0.17 0.02 0.05 6 1 0.02 0.08 -0.47 -0.09 0.19 -0.05 0.28 0.17 0.47 7 6 0.10 0.01 0.18 0.00 0.09 0.04 -0.19 0.09 -0.19 8 6 -0.03 -0.19 0.29 0.20 0.07 0.28 -0.06 -0.04 -0.05 9 8 -0.03 0.03 -0.06 -0.06 -0.03 0.02 -0.07 0.03 0.11 10 8 -0.05 0.14 -0.05 0.08 -0.11 -0.13 -0.02 0.06 0.03 11 8 -0.05 -0.02 -0.02 0.05 -0.02 -0.03 0.06 -0.03 0.03 12 8 0.11 -0.02 -0.10 -0.16 0.04 -0.03 0.07 -0.05 -0.02 13 6 0.05 0.08 0.01 -0.07 -0.12 -0.01 0.01 0.00 0.00 14 1 0.05 0.18 0.04 -0.03 -0.21 -0.03 -0.01 0.06 0.01 15 1 0.06 0.19 0.04 -0.11 -0.30 -0.06 0.03 0.09 0.02 16 1 -0.17 -0.06 0.04 0.21 0.04 -0.01 -0.14 -0.08 0.00 17 6 0.00 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.10 0.01 18 1 0.03 -0.04 0.01 -0.06 0.06 0.03 -0.08 0.04 0.02 19 1 0.01 -0.01 0.00 -0.02 -0.10 0.03 -0.02 -0.13 0.03 20 1 0.01 0.03 -0.01 -0.01 -0.12 0.03 -0.01 -0.17 0.04 21 1 -0.05 0.06 -0.11 -0.21 -0.09 0.03 -0.26 -0.06 0.18 22 1 0.09 -0.05 0.23 -0.14 -0.12 0.27 0.00 -0.22 0.22 22 23 24 A A A Frequencies -- 828.2944 897.7605 912.4403 Red. masses -- 1.7170 2.9095 2.7844 Frc consts -- 0.6941 1.3816 1.3658 IR Inten -- 50.9542 38.2164 38.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.03 -0.03 0.06 0.03 -0.06 -0.06 2 6 -0.01 0.01 -0.08 -0.03 0.00 -0.09 0.07 0.13 0.09 3 6 0.02 -0.02 0.12 0.03 0.17 -0.01 -0.01 0.04 0.06 4 6 0.02 -0.03 0.09 -0.04 0.04 0.04 -0.02 0.06 0.03 5 1 -0.02 -0.01 0.12 -0.06 -0.03 0.28 0.35 0.23 -0.38 6 1 0.04 -0.03 -0.53 -0.06 0.24 0.20 -0.02 0.04 -0.27 7 6 -0.09 -0.01 -0.11 0.09 0.00 -0.10 0.02 -0.02 -0.04 8 6 0.01 -0.02 0.07 0.03 -0.02 0.05 -0.08 0.11 0.02 9 8 -0.01 0.00 0.04 0.14 -0.02 -0.07 0.05 -0.01 -0.02 10 8 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.11 0.04 0.04 11 8 0.06 0.02 -0.01 -0.15 -0.02 0.10 -0.04 0.00 0.03 12 8 -0.01 0.01 -0.01 -0.03 0.02 0.00 0.14 -0.09 -0.05 13 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.04 -0.15 -0.03 14 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 0.06 0.02 15 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.04 0.16 0.04 16 1 0.01 0.01 0.00 0.09 0.07 0.00 -0.47 -0.38 0.01 17 6 0.00 0.03 -0.01 -0.03 -0.13 0.04 -0.01 -0.03 0.01 18 1 -0.06 0.14 0.01 0.24 -0.57 -0.05 0.07 -0.15 -0.02 19 1 -0.02 -0.02 0.01 0.08 0.05 -0.04 0.02 0.02 -0.01 20 1 -0.01 -0.04 0.02 0.03 0.17 -0.05 0.01 0.06 -0.02 21 1 -0.03 0.01 -0.33 -0.02 -0.01 -0.23 -0.01 -0.06 0.03 22 1 0.01 0.01 -0.71 -0.25 0.02 -0.32 -0.11 0.04 -0.09 25 26 27 A A A Frequencies -- 931.7068 959.9096 997.0048 Red. masses -- 2.1037 1.2258 1.6960 Frc consts -- 1.0759 0.6655 0.9933 IR Inten -- 103.5252 53.6305 9.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.13 0.00 -0.01 -0.05 0.00 -0.01 0.14 2 6 0.03 0.06 -0.15 0.00 0.02 -0.09 0.00 0.00 -0.03 3 6 -0.02 -0.04 -0.12 0.00 0.00 0.07 0.01 0.01 0.10 4 6 0.01 0.00 0.00 0.00 0.01 -0.05 -0.01 0.02 -0.17 5 1 0.16 0.05 0.49 0.06 -0.02 0.68 -0.01 0.01 -0.12 6 1 0.03 -0.10 0.61 -0.01 0.02 -0.31 0.00 0.02 -0.37 7 6 0.01 0.01 0.07 0.00 0.00 -0.01 -0.01 -0.01 -0.02 8 6 -0.02 0.02 0.10 0.00 0.00 0.04 0.00 0.00 0.01 9 8 -0.04 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 10 8 -0.06 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.05 -0.03 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.04 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.09 0.01 0.01 0.03 0.00 0.00 0.01 0.00 16 1 -0.20 -0.15 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 17 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.13 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 19 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 20 1 -0.01 -0.06 0.01 0.00 0.02 0.00 0.00 0.02 0.00 21 1 0.00 0.01 -0.38 0.01 -0.03 0.58 -0.02 0.02 -0.62 22 1 0.06 0.01 -0.09 -0.01 -0.01 0.28 -0.02 -0.03 0.63 28 29 30 A A A Frequencies -- 1067.8669 1068.2099 1074.7755 Red. masses -- 1.3129 1.2668 2.7464 Frc consts -- 0.8821 0.8516 1.8692 IR Inten -- 2.5671 4.8081 21.0252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.10 0.16 0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.07 -0.04 0.00 3 6 0.01 0.02 0.00 0.00 -0.01 0.01 -0.07 -0.10 0.02 4 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.16 -0.02 5 1 0.03 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 1 0.09 -0.07 0.00 0.01 -0.01 -0.02 -0.47 0.35 -0.03 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.01 0.15 -0.05 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 9 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 11 8 0.00 -0.01 -0.01 -0.02 0.01 -0.05 -0.01 0.11 -0.01 12 8 -0.01 -0.01 -0.06 0.00 0.00 0.01 0.00 0.03 -0.02 13 6 0.03 -0.01 0.13 0.00 0.00 -0.01 0.01 -0.04 0.04 14 1 -0.51 -0.49 -0.19 0.05 0.05 0.02 -0.22 -0.15 -0.07 15 1 0.34 0.38 -0.19 -0.03 -0.04 0.02 0.16 0.24 -0.06 16 1 0.08 0.22 -0.22 -0.01 -0.02 0.02 -0.09 -0.01 -0.09 17 6 0.01 0.02 0.01 0.07 -0.01 0.12 -0.01 -0.16 0.02 18 1 -0.03 0.04 -0.02 -0.10 -0.20 -0.20 0.13 -0.32 -0.01 19 1 -0.04 0.07 -0.01 -0.27 0.66 -0.15 0.08 -0.02 -0.03 20 1 0.00 -0.08 -0.01 0.07 -0.55 -0.19 0.03 0.16 -0.03 21 1 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.14 0.13 -0.03 22 1 -0.06 0.01 0.00 0.01 0.00 0.00 0.36 -0.05 0.00 31 32 33 A A A Frequencies -- 1110.0775 1116.1355 1116.9779 Red. masses -- 5.8092 4.9637 1.7057 Frc consts -- 4.2177 3.6433 1.2539 IR Inten -- 20.1126 181.5916 12.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.01 -0.07 -0.06 0.00 -0.01 -0.03 0.00 2 6 0.00 0.10 0.01 -0.07 -0.07 -0.01 -0.01 0.02 0.00 3 6 -0.01 -0.07 0.00 0.02 -0.02 0.01 0.00 -0.02 -0.01 4 6 0.03 0.09 0.00 0.01 0.06 0.00 0.02 0.02 0.00 5 1 0.33 0.18 0.00 -0.14 -0.09 0.01 0.10 0.04 0.00 6 1 0.33 -0.40 -0.04 0.29 -0.31 -0.03 0.12 -0.14 0.00 7 6 -0.02 -0.01 0.04 -0.02 -0.06 0.04 0.00 0.03 0.01 8 6 -0.03 0.00 0.02 0.03 0.00 -0.01 -0.02 -0.03 0.00 9 8 -0.03 0.01 0.01 0.01 0.01 -0.01 -0.03 0.00 0.02 10 8 -0.04 0.01 0.01 0.04 0.00 -0.01 -0.03 0.02 0.01 11 8 -0.01 0.28 -0.03 -0.08 0.24 0.01 0.07 -0.01 -0.04 12 8 -0.12 -0.27 -0.03 0.15 0.21 0.02 0.11 0.00 -0.02 13 6 0.17 0.25 0.00 -0.20 -0.18 0.01 -0.13 0.02 0.03 14 1 0.17 0.02 -0.02 -0.08 -0.12 0.01 0.04 -0.24 -0.02 15 1 -0.05 -0.23 0.01 -0.08 -0.07 -0.05 -0.16 -0.36 -0.10 16 1 0.17 0.13 0.06 0.12 0.07 -0.02 0.43 0.30 0.02 17 6 0.06 -0.27 -0.02 0.14 -0.22 -0.06 -0.09 0.01 0.05 18 1 0.02 -0.02 0.04 -0.20 0.44 0.05 0.20 -0.42 -0.02 19 1 0.08 -0.13 -0.03 -0.07 -0.27 0.03 0.13 0.18 -0.06 20 1 0.06 0.08 0.01 0.03 -0.30 0.11 0.02 0.33 -0.10 21 1 -0.14 -0.10 0.02 -0.02 -0.04 0.02 0.02 -0.02 -0.02 22 1 0.09 0.08 0.01 -0.04 0.03 0.01 0.06 0.03 0.00 34 35 36 A A A Frequencies -- 1123.3119 1205.5412 1223.9732 Red. masses -- 1.7032 1.7959 3.2914 Frc consts -- 1.2662 1.5378 2.9052 IR Inten -- 2.7577 151.2149 93.9082 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.00 -0.12 -0.06 0.00 -0.04 0.16 0.01 2 6 0.04 0.03 0.00 -0.11 -0.07 0.00 -0.09 -0.18 -0.01 3 6 -0.01 0.01 0.01 0.02 -0.04 0.00 0.02 0.11 -0.01 4 6 -0.02 -0.04 0.00 0.03 0.05 0.00 -0.05 -0.09 0.00 5 1 0.15 0.05 0.00 0.58 0.14 -0.01 0.56 0.05 0.00 6 1 -0.28 0.28 0.01 -0.04 0.05 -0.02 -0.07 0.15 0.04 7 6 0.01 0.00 -0.03 0.03 0.12 -0.04 -0.06 -0.20 0.05 8 6 -0.03 -0.02 0.00 0.03 0.07 0.02 0.04 0.22 0.05 9 8 0.03 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 10 8 -0.05 0.02 0.01 0.05 -0.01 -0.01 0.04 -0.02 -0.01 11 8 -0.08 -0.04 0.05 -0.03 -0.05 0.03 0.05 0.05 -0.04 12 8 0.06 -0.07 -0.03 0.00 0.00 0.00 0.02 -0.06 -0.02 13 6 -0.06 0.07 0.02 0.00 -0.01 -0.01 -0.02 0.02 0.00 14 1 0.06 -0.21 -0.03 0.01 -0.01 0.00 0.13 -0.24 -0.04 15 1 -0.13 -0.34 -0.08 0.01 0.01 0.00 0.02 -0.15 -0.14 16 1 0.37 0.27 0.03 -0.04 -0.04 0.02 -0.09 -0.10 0.09 17 6 0.08 0.03 -0.04 0.01 0.02 -0.01 -0.03 -0.02 0.02 18 1 -0.18 0.38 0.01 0.00 -0.04 -0.04 -0.07 0.09 0.02 19 1 -0.13 -0.16 0.07 -0.10 -0.09 0.05 0.18 0.14 -0.07 20 1 -0.03 -0.35 0.10 -0.03 -0.09 0.07 0.08 0.19 -0.22 21 1 0.06 0.05 0.00 0.16 0.01 -0.02 0.14 0.17 0.01 22 1 0.02 -0.02 -0.01 0.69 0.19 -0.01 -0.28 -0.12 0.01 37 38 39 A A A Frequencies -- 1236.9003 1238.2640 1244.5854 Red. masses -- 1.0564 1.0576 1.0802 Frc consts -- 0.9522 0.9554 0.9859 IR Inten -- 51.3757 12.0599 1.9158 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 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.00 0.06 0.01 0.00 -0.17 -0.06 0.00 6 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.06 -0.07 -0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.01 -0.02 0.01 -0.02 0.06 -0.03 0.03 0.02 14 1 0.02 -0.13 -0.04 -0.04 0.39 0.12 0.41 -0.27 0.04 15 1 -0.01 0.12 0.09 0.07 -0.37 -0.32 0.22 -0.04 -0.40 16 1 0.07 -0.08 0.19 -0.26 0.24 -0.60 -0.21 -0.14 0.07 17 6 -0.04 -0.01 -0.05 -0.01 0.00 -0.02 0.03 0.01 -0.03 18 1 0.46 0.11 0.52 0.14 0.04 0.16 0.10 -0.20 -0.07 19 1 0.23 0.32 -0.18 0.07 0.11 -0.06 -0.44 -0.02 0.05 20 1 -0.15 -0.29 0.34 -0.05 -0.08 0.10 -0.11 0.08 0.40 21 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.02 0.00 40 41 42 A A A Frequencies -- 1246.7461 1273.6304 1285.7154 Red. masses -- 1.0991 1.7705 1.4543 Frc consts -- 1.0066 1.6921 1.4164 IR Inten -- 31.5447 226.6856 57.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.03 0.00 -0.01 -0.09 0.00 2 6 0.01 0.02 0.00 -0.01 -0.06 -0.01 0.00 0.03 0.00 3 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.03 0.01 -0.01 4 6 0.01 0.02 0.00 0.02 0.02 0.00 0.04 0.07 0.00 5 1 -0.13 -0.03 0.00 -0.74 -0.25 0.02 -0.20 -0.04 0.01 6 1 -0.03 0.03 0.00 0.02 -0.03 -0.01 -0.53 0.58 0.07 7 6 0.01 0.03 -0.01 0.02 0.06 -0.02 -0.05 -0.13 0.03 8 6 0.00 -0.01 0.00 0.03 0.21 0.04 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 -0.02 -0.01 0.01 -0.01 -0.02 0.01 0.04 0.02 -0.03 12 8 -0.01 0.01 0.00 0.04 -0.07 -0.02 0.00 0.01 0.00 13 6 -0.03 0.03 0.02 0.02 0.01 0.00 0.00 0.00 0.00 14 1 0.38 -0.21 0.05 -0.29 -0.06 -0.10 0.02 0.00 0.01 15 1 0.21 0.01 -0.36 -0.20 -0.29 0.16 0.01 0.02 -0.01 16 1 -0.18 -0.11 0.06 -0.05 -0.01 -0.04 0.01 0.00 0.01 17 6 -0.04 -0.01 0.03 -0.01 0.01 0.00 0.01 -0.02 0.00 18 1 -0.11 0.21 0.07 0.02 -0.01 0.02 -0.05 0.08 0.01 19 1 0.49 -0.02 -0.04 0.09 -0.04 0.01 -0.13 0.19 -0.06 20 1 0.12 -0.14 -0.45 0.00 -0.09 -0.05 0.01 0.26 0.08 21 1 -0.03 -0.03 0.00 -0.17 -0.08 -0.01 -0.12 -0.09 0.00 22 1 0.11 0.04 0.00 0.10 0.04 0.00 0.35 0.13 0.00 43 44 45 A A A Frequencies -- 1310.6688 1332.6220 1336.4306 Red. masses -- 1.1078 1.3820 1.2300 Frc consts -- 1.1212 1.4460 1.2943 IR Inten -- 5.7795 2.1830 57.5150 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.03 0.02 0.00 0.00 0.01 0.00 2 6 0.02 -0.06 0.00 0.04 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 0.00 0.00 -0.05 0.10 0.01 0.01 -0.03 0.00 4 6 0.01 0.03 0.00 -0.09 -0.06 0.00 0.02 0.02 0.00 5 1 0.22 0.00 -0.01 -0.08 -0.04 0.00 0.17 0.05 -0.01 6 1 -0.02 0.01 0.00 0.30 -0.28 -0.03 -0.04 0.03 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 -0.01 9 8 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.01 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.06 0.00 14 1 0.04 0.05 0.03 0.01 0.00 0.00 -0.32 -0.37 -0.20 15 1 0.03 0.07 -0.01 0.00 0.01 0.00 -0.22 -0.49 0.06 16 1 0.07 0.04 -0.01 0.01 0.01 0.00 -0.46 -0.27 0.07 17 6 0.00 0.01 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 18 1 0.04 -0.07 -0.02 -0.18 0.34 0.09 -0.06 0.11 0.03 19 1 0.02 -0.08 0.03 -0.11 0.35 -0.14 -0.04 0.11 -0.05 20 1 -0.01 -0.08 -0.01 0.04 0.39 0.04 0.01 0.13 0.01 21 1 -0.93 -0.18 0.01 -0.11 -0.02 0.00 -0.12 -0.02 0.00 22 1 0.02 0.04 0.00 0.55 0.10 -0.01 -0.14 -0.02 0.00 46 47 48 A A A Frequencies -- 1338.3879 1717.5534 1740.6139 Red. masses -- 1.4995 10.3752 10.6770 Frc consts -- 1.5826 18.0330 19.0592 IR Inten -- 142.5385 89.7303 10.3984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.49 0.12 0.02 -0.42 0.03 0.01 2 6 0.03 0.02 0.00 0.53 -0.10 -0.02 0.33 -0.07 -0.01 3 6 -0.03 0.10 0.00 0.38 -0.14 -0.02 -0.46 0.18 0.02 4 6 -0.07 -0.04 0.00 -0.34 0.09 0.01 0.55 -0.06 -0.02 5 1 -0.06 -0.01 0.00 -0.03 -0.25 -0.01 -0.02 -0.17 0.00 6 1 0.09 -0.06 0.00 0.09 0.14 0.01 -0.12 -0.12 0.00 7 6 -0.03 -0.10 0.03 0.03 0.00 -0.03 -0.09 0.01 0.06 8 6 -0.01 -0.04 -0.01 0.04 -0.02 -0.02 0.01 -0.01 -0.01 9 8 0.01 0.00 0.00 -0.05 0.02 0.03 0.09 -0.04 -0.05 10 8 -0.01 0.00 0.00 -0.07 0.01 0.02 -0.03 0.00 0.01 11 8 0.02 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 -0.13 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.21 -0.38 -0.10 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.11 -0.39 0.15 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.04 -0.43 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.04 0.00 0.01 -0.03 0.20 0.01 0.06 0.17 0.01 22 1 0.51 0.11 0.00 -0.08 0.11 0.01 -0.03 -0.18 -0.01 49 50 51 A A A Frequencies -- 1809.2443 1817.0211 2672.5225 Red. masses -- 12.5972 12.6284 1.0906 Frc consts -- 24.2951 24.5651 4.5893 IR Inten -- 1326.9845 33.3128 59.1483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 2 6 -0.08 -0.04 0.01 0.11 0.03 -0.01 0.00 0.00 0.00 3 6 -0.10 0.09 0.02 -0.09 0.10 0.02 0.00 0.00 0.00 4 6 0.07 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 5 1 0.07 0.04 -0.02 -0.06 -0.06 0.01 0.00 -0.01 0.00 6 1 0.01 -0.07 -0.04 0.00 -0.08 -0.05 0.00 0.00 0.00 7 6 0.44 -0.20 -0.23 0.49 -0.23 -0.25 0.00 0.00 0.00 8 6 0.59 -0.07 -0.13 -0.53 0.05 0.11 0.00 0.00 0.00 9 8 -0.29 0.10 0.16 -0.32 0.11 0.18 0.00 0.00 0.00 10 8 -0.37 0.08 0.09 0.33 -0.07 -0.08 0.00 0.00 0.00 11 8 -0.02 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 12 8 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 13 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 0.04 -0.07 14 1 0.00 -0.04 -0.01 -0.01 0.04 0.01 -0.18 -0.16 0.58 15 1 0.00 -0.05 -0.03 0.00 0.04 0.03 0.63 -0.24 0.36 16 1 -0.07 -0.06 0.00 0.06 0.05 0.00 0.01 -0.04 -0.07 17 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.03 0.08 0.01 -0.03 0.08 0.01 0.01 0.00 0.00 19 1 0.02 0.03 -0.02 0.02 0.03 -0.02 0.00 -0.01 -0.02 20 1 0.01 0.03 -0.03 0.01 0.03 -0.03 -0.01 0.00 0.00 21 1 -0.06 -0.03 -0.01 0.00 0.03 -0.01 -0.02 0.07 0.00 22 1 0.03 0.00 -0.02 0.02 0.00 -0.02 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 2673.1305 2676.0290 2689.3426 Red. masses -- 1.0902 1.0682 1.0921 Frc consts -- 4.5897 4.5071 4.6539 IR Inten -- 65.0685 21.4658 55.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.03 -0.13 -0.01 0.00 0.00 0.00 6 1 0.01 0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 14 1 0.00 0.00 -0.01 0.02 0.02 -0.06 -0.01 -0.02 0.05 15 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.04 0.01 -0.03 16 1 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.04 0.07 0.04 17 6 0.06 0.01 0.06 -0.01 0.00 -0.01 -0.06 -0.01 0.06 18 1 -0.01 -0.02 0.07 -0.01 -0.01 0.00 0.47 0.36 -0.48 19 1 -0.04 -0.24 -0.59 0.01 0.04 0.10 -0.09 -0.20 -0.45 20 1 -0.71 0.08 -0.20 0.10 -0.01 0.03 0.35 -0.04 0.15 21 1 -0.03 0.15 0.01 -0.21 0.92 0.05 -0.01 0.03 0.00 22 1 0.01 -0.03 0.00 0.06 -0.22 -0.01 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 2690.0971 2716.1554 2730.7222 Red. masses -- 1.0919 1.0704 1.0729 Frc consts -- 4.6554 4.6527 4.7136 IR Inten -- 71.8077 71.6418 190.1245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.05 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 -0.03 0.00 5 1 0.00 -0.01 0.00 -0.04 0.16 0.01 0.11 -0.38 -0.02 6 1 0.00 0.00 0.00 0.32 0.31 0.00 0.61 0.58 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.06 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 -0.17 0.49 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.28 0.10 -0.21 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.31 0.59 0.36 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.04 0.06 0.00 0.00 0.00 0.01 0.01 -0.01 19 1 0.01 0.03 0.06 0.00 0.00 0.00 0.00 0.01 0.01 20 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.01 0.03 0.00 0.04 -0.20 -0.01 0.01 -0.01 0.00 22 1 0.00 -0.02 0.00 0.19 -0.83 -0.04 -0.08 0.36 0.02 58 59 60 A A A Frequencies -- 2740.1940 2756.3770 2756.8849 Red. masses -- 1.0750 1.0221 1.0224 Frc consts -- 4.7559 4.5753 4.5781 IR Inten -- 267.1536 9.7630 29.7138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.24 0.85 0.05 0.00 -0.01 0.00 -0.01 0.04 0.00 6 1 0.21 0.21 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.00 14 1 0.01 0.01 -0.02 -0.07 -0.07 0.25 -0.12 -0.12 0.47 15 1 0.01 -0.01 0.01 -0.20 0.08 -0.12 -0.37 0.15 -0.23 16 1 -0.01 0.02 0.01 0.13 -0.23 -0.15 0.24 -0.43 -0.27 17 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 18 1 0.02 0.01 -0.02 0.34 0.25 -0.36 -0.18 -0.13 0.19 19 1 0.00 0.01 0.03 0.06 0.18 0.46 -0.03 -0.09 -0.25 20 1 -0.02 0.00 -0.01 -0.45 0.04 -0.14 0.24 -0.02 0.07 21 1 -0.04 0.17 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.06 0.28 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 -- 1098.801984226.607035146.55066 X 0.99994 0.00876 0.00645 Y -0.00875 0.99996 -0.00266 Z -0.00648 0.00261 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07883 0.02049 0.01683 Rotational constants (GHZ): 1.64246 0.42700 0.35067 Zero-point vibrational energy 410729.4 (Joules/Mol) 98.16668 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.09 35.99 43.10 48.85 77.63 (Kelvin) 136.64 169.57 198.65 235.82 273.54 333.79 392.39 454.21 486.49 540.43 687.86 795.38 835.20 911.29 934.90 1023.69 1191.73 1291.68 1312.80 1340.52 1381.09 1434.47 1536.42 1536.91 1546.36 1597.15 1605.87 1607.08 1616.19 1734.50 1761.02 1779.62 1781.58 1790.68 1793.79 1832.47 1849.86 1885.76 1917.34 1922.82 1925.64 2471.17 2504.35 2603.10 2614.28 3845.16 3846.03 3850.20 3869.36 3870.44 3907.94 3928.90 3942.52 3965.81 3966.54 Zero-point correction= 0.156439 (Hartree/Particle) Thermal correction to Energy= 0.170648 Thermal correction to Enthalpy= 0.171592 Thermal correction to Gibbs Free Energy= 0.110856 Sum of electronic and zero-point Energies= -0.066352 Sum of electronic and thermal Energies= -0.052143 Sum of electronic and thermal Enthalpies= -0.051199 Sum of electronic and thermal Free Energies= -0.111935 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.083 46.822 127.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.547 Vibrational 105.306 40.860 54.983 Vibration 1 0.593 1.986 6.987 Vibration 2 0.593 1.985 6.190 Vibration 3 0.594 1.984 5.833 Vibration 4 0.594 1.983 5.584 Vibration 5 0.596 1.976 4.667 Vibration 6 0.603 1.953 3.555 Vibration 7 0.608 1.934 3.135 Vibration 8 0.614 1.915 2.830 Vibration 9 0.623 1.887 2.504 Vibration 10 0.633 1.853 2.227 Vibration 11 0.653 1.792 1.863 Vibration 12 0.676 1.724 1.579 Vibration 13 0.703 1.644 1.332 Vibration 14 0.718 1.599 1.221 Vibration 15 0.746 1.522 1.057 Vibration 16 0.835 1.299 0.715 Vibration 17 0.908 1.134 0.538 Vibration 18 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.102356D-50 -50.989887 -117.408555 Total V=0 0.926191D+21 20.966701 48.277613 Vib (Bot) 0.670968D-65 -65.173298 -150.067065 Vib (Bot) 1 0.123724D+02 1.092455 2.515470 Vib (Bot) 2 0.827951D+01 0.918005 2.113783 Vib (Bot) 3 0.691220D+01 0.839616 1.933288 Vib (Bot) 4 0.609689D+01 0.785108 1.807779 Vib (Bot) 5 0.383003D+01 0.583202 1.342872 Vib (Bot) 6 0.216305D+01 0.335067 0.771520 Vib (Bot) 7 0.173475D+01 0.239238 0.550866 Vib (Bot) 8 0.147348D+01 0.168344 0.387625 Vib (Bot) 9 0.123192D+01 0.090583 0.208576 Vib (Bot) 10 0.105265D+01 0.022284 0.051311 Vib (Bot) 11 0.848223D+00 -0.071490 -0.164612 Vib (Bot) 12 0.707643D+00 -0.150185 -0.345815 Vib (Bot) 13 0.596981D+00 -0.224039 -0.515869 Vib (Bot) 14 0.549811D+00 -0.259787 -0.598181 Vib (Bot) 15 0.482826D+00 -0.316209 -0.728099 Vib (Bot) 16 0.350401D+00 -0.455434 -1.048676 Vib (Bot) 17 0.283107D+00 -0.548049 -1.261930 Vib (Bot) 18 0.262375D+00 -0.581077 -1.337979 Vib (V=0) 0.607142D+07 6.783290 15.619103 Vib (V=0) 1 0.128825D+02 1.110001 2.555872 Vib (V=0) 2 0.879459D+01 0.944216 2.174137 Vib (V=0) 3 0.743026D+01 0.871004 2.005561 Vib (V=0) 4 0.661736D+01 0.820685 1.889696 Vib (V=0) 5 0.436253D+01 0.639738 1.473051 Vib (V=0) 6 0.272009D+01 0.434583 1.000665 Vib (V=0) 7 0.230537D+01 0.362741 0.835243 Vib (V=0) 8 0.205600D+01 0.313023 0.720762 Vib (V=0) 9 0.182952D+01 0.262338 0.604056 Vib (V=0) 10 0.166536D+01 0.221509 0.510043 Vib (V=0) 11 0.148462D+01 0.171616 0.395161 Vib (V=0) 12 0.136646D+01 0.135598 0.312226 Vib (V=0) 13 0.127871D+01 0.106772 0.245851 Vib (V=0) 14 0.124316D+01 0.094528 0.217659 Vib (V=0) 15 0.119507D+01 0.077393 0.178204 Vib (V=0) 16 0.111056D+01 0.045541 0.104863 Vib (V=0) 17 0.107459D+01 0.031241 0.071936 Vib (V=0) 18 0.106466D+01 0.027211 0.062655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.175009D+07 6.243060 14.375177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002836 0.000004071 -0.000003704 2 6 -0.018059104 -0.002261057 0.005299186 3 6 0.018053839 0.002245526 -0.005293588 4 6 -0.000002841 0.000005211 0.000000889 5 1 0.000001433 0.000001837 -0.000001251 6 1 -0.000001071 0.000003212 -0.000000913 7 6 0.000007065 0.000003165 -0.000005563 8 6 0.000010575 -0.000009174 0.000005069 9 8 -0.000002218 -0.000002456 0.000002726 10 8 -0.000004245 0.000000926 0.000000239 11 8 -0.000000598 0.000003924 -0.000003197 12 8 -0.000006739 0.000006467 -0.000001828 13 6 0.000007425 -0.000003087 -0.000003085 14 1 0.000000068 0.000001486 0.000001344 15 1 -0.000000389 -0.000000175 -0.000000631 16 1 -0.000003241 0.000003161 -0.000000825 17 6 -0.000002417 -0.000006436 0.000004552 18 1 0.000000226 0.000003823 -0.000000355 19 1 -0.000001390 0.000001216 -0.000001203 20 1 0.000001527 0.000002817 0.000000289 21 1 0.000000097 -0.000000727 0.000000371 22 1 -0.000000838 -0.000003731 0.000001476 ------------------------------------------------------------------- Cartesian Forces: Max 0.018059104 RMS 0.003299062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014573610 RMS 0.001813177 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00012 0.00017 0.00048 0.00102 0.00284 Eigenvalues --- 0.01540 0.01579 0.01760 0.02036 0.02237 Eigenvalues --- 0.02366 0.03191 0.03240 0.05063 0.05112 Eigenvalues --- 0.06001 0.06016 0.06036 0.06050 0.10448 Eigenvalues --- 0.10642 0.11377 0.11417 0.11538 0.11713 Eigenvalues --- 0.13592 0.13967 0.14128 0.14293 0.14327 Eigenvalues --- 0.14432 0.14856 0.14900 0.17372 0.18399 Eigenvalues --- 0.19137 0.21463 0.21785 0.23490 0.25869 Eigenvalues --- 0.25878 0.26283 0.26301 0.27112 0.27575 Eigenvalues --- 0.27705 0.27729 0.29201 0.31710 0.36225 Eigenvalues --- 0.36414 0.41896 0.42529 0.46895 0.50140 Eigenvalues --- 0.50692 0.72644 0.91564 0.918561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 86.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00157696 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 2.55288 -0.00413 0.00000 -0.00001 -0.00001 2.55287 R2 2.79613 -0.00359 0.00000 0.00000 0.00000 2.79614 R3 2.09165 0.00000 0.00000 0.00001 0.00001 2.09165 R4 7.14218 -0.01457 0.00000 0.00000 0.00000 7.14218 R5 2.06664 0.00000 0.00000 0.00001 0.00001 2.06665 R6 2.78884 0.00000 0.00000 0.00002 0.00002 2.78886 R7 2.55196 -0.00418 0.00000 0.00000 0.00000 2.55196 R8 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R9 2.79369 -0.00001 0.00000 -0.00002 -0.00002 2.79367 R10 2.08027 0.00000 0.00000 -0.00002 -0.00002 2.08025 R11 2.28403 0.00000 0.00000 0.00001 0.00001 2.28403 R12 2.60860 -0.00001 0.00000 0.00000 0.00000 2.60860 R13 2.28510 0.00000 0.00000 0.00000 0.00000 2.28510 R14 2.61086 -0.00001 0.00000 -0.00003 -0.00003 2.61083 R15 2.74700 0.00000 0.00000 0.00002 0.00002 2.74702 R16 2.74545 0.00000 0.00000 0.00002 0.00002 2.74547 R17 2.06771 0.00000 0.00000 -0.00001 -0.00001 2.06770 R18 2.07037 0.00000 0.00000 0.00000 0.00000 2.07037 R19 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R20 2.06946 0.00000 0.00000 -0.00001 -0.00001 2.06945 R21 2.06772 0.00000 0.00000 0.00001 0.00001 2.06772 R22 2.06974 0.00000 0.00000 -0.00004 -0.00004 2.06970 A1 2.19622 -0.00246 0.00000 0.00002 0.00002 2.19624 A2 2.08616 0.00123 0.00000 -0.00001 -0.00001 2.08614 A3 2.00078 0.00123 0.00000 -0.00001 -0.00001 2.00077 A4 2.15164 0.00000 0.00000 0.00001 0.00001 2.15165 A5 2.15317 0.00000 0.00000 0.00002 0.00002 2.15319 A6 1.97828 0.00000 0.00000 -0.00003 -0.00003 1.97825 A7 2.11209 0.00000 0.00000 -0.00003 -0.00003 2.11206 A8 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A9 1.96371 0.00000 0.00000 0.00003 0.00003 1.96374 A10 2.23384 -0.00220 0.00000 -0.00002 -0.00002 2.23382 A11 1.99147 0.00110 0.00000 0.00001 0.00001 1.99148 A12 2.05786 0.00110 0.00000 0.00000 0.00000 2.05786 A13 2.22449 0.00000 0.00000 0.00001 0.00001 2.22450 A14 1.93762 0.00000 0.00000 0.00002 0.00002 1.93764 A15 2.12086 0.00000 0.00000 -0.00003 -0.00003 2.12083 A16 2.22891 0.00000 0.00000 -0.00003 -0.00003 2.22888 A17 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A18 2.11970 0.00000 0.00000 0.00003 0.00003 2.11973 A19 2.03411 -0.00001 0.00000 -0.00009 -0.00009 2.03402 A20 2.03168 -0.00001 0.00000 -0.00001 -0.00001 2.03167 A21 1.90008 0.00000 0.00000 -0.00003 -0.00003 1.90005 A22 1.92370 0.00000 0.00000 0.00003 0.00003 1.92373 A23 1.79161 -0.00001 0.00000 -0.00004 -0.00004 1.79158 A24 1.93178 0.00000 0.00000 0.00000 0.00000 1.93179 A25 1.95675 0.00000 0.00000 0.00003 0.00003 1.95677 A26 1.95460 0.00000 0.00000 0.00001 0.00001 1.95461 A27 1.78999 0.00000 0.00000 -0.00009 -0.00009 1.78990 A28 1.90272 0.00000 0.00000 0.00026 0.00026 1.90298 A29 1.92133 0.00000 0.00000 -0.00024 -0.00024 1.92110 A30 1.95704 0.00000 0.00000 0.00004 0.00004 1.95707 A31 1.95485 0.00000 0.00000 0.00005 0.00005 1.95490 A32 1.93245 0.00000 0.00000 -0.00002 -0.00002 1.93243 D1 -0.00624 0.00000 0.00000 -0.00003 -0.00003 -0.00627 D2 -3.13216 0.00000 0.00000 -0.00001 -0.00001 -3.13217 D3 3.12663 0.00000 0.00000 -0.00001 -0.00001 3.12662 D4 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D5 -3.14060 0.00000 0.00000 -0.00016 -0.00016 -3.14076 D6 -0.00531 0.00000 0.00000 -0.00016 -0.00016 -0.00547 D7 0.00935 0.00000 0.00000 -0.00018 -0.00018 0.00916 D8 -3.13855 0.00000 0.00000 -0.00018 -0.00018 -3.13873 D9 2.89163 0.00000 0.00000 -0.00022 -0.00022 2.89142 D10 -0.26336 0.00000 0.00000 -0.00022 -0.00022 -0.26358 D11 -0.23569 0.00000 0.00000 -0.00020 -0.00020 -0.23589 D12 2.89251 0.00000 0.00000 -0.00021 -0.00021 2.89230 D13 3.13355 0.00000 0.00000 -0.00001 -0.00001 3.13354 D14 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00154 D15 0.02528 0.00000 0.00000 -0.00001 -0.00001 0.02527 D16 -3.10980 0.00000 0.00000 -0.00001 -0.00001 -3.10981 D17 2.58518 0.00000 0.00000 0.00001 0.00001 2.58519 D18 -0.57872 0.00000 0.00000 0.00008 0.00008 -0.57864 D19 -0.52550 0.00000 0.00000 0.00001 0.00001 -0.52549 D20 2.59379 0.00000 0.00000 0.00008 0.00008 2.59387 D21 -3.13408 0.00000 0.00000 0.00014 0.00014 -3.13394 D22 -0.01326 0.00000 0.00000 0.00020 0.00020 -0.01306 D23 3.13373 0.00000 0.00000 0.00001 0.00001 3.13374 D24 -0.02029 0.00000 0.00000 0.00000 0.00000 -0.02029 D25 2.98137 0.00000 0.00000 0.00396 0.00396 2.98532 D26 -1.22465 0.00000 0.00000 0.00406 0.00406 -1.22058 D27 0.89829 0.00000 0.00000 0.00405 0.00405 0.90234 D28 -1.26452 0.00000 0.00000 -0.00052 -0.00052 -1.26504 D29 0.85739 0.00000 0.00000 -0.00052 -0.00052 0.85687 D30 2.94217 0.00000 0.00000 -0.00051 -0.00051 2.94166 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007799 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-4.556404D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H10O4|JJR115|23-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex tension optimisation to a minimum frozen transition state jjr115||0,1| C,-0.0736895953,1.0311275176,-0.4423373176|C,1.0461231134,1.5936977586 ,-0.9468520667|C,-2.5547511662,1.1438893435,0.1094828028|C,-1.41017651 46,1.6634154011,-0.3842092222|H,1.0709853091,2.5982786758,-1.378358365 5|H,-3.4868786176,1.7212378777,0.1013651622|C,-2.7171224302,-0.1844144 072,0.7378041902|C,2.3518278576,0.9070988752,-0.9878122816|O,-3.486317 3419,-0.4921421344,1.6178540837|O,3.3335935836,1.2221127568,-1.6195724 78|O,-1.8668921017,-1.1096692226,0.1663624559|O,2.3502725607,-0.201467 4722,-0.1632371949|C,3.5786334755,-0.976023582,-0.1196300004|H,3.68507 96248,-1.5238619437,-1.0607904192|H,4.4373534387,-0.315305843,0.042774 7351|H,3.4099754718,-1.645411924,0.730050328|C,-1.9343513001,-2.464148 1966,0.6897485407|H,-1.3139446703,-3.0240698874,-0.0179566535|H,-1.518 5782778,-2.4764477969,1.7017928848|H,-2.9719005518,-2.8149644279,0.692 7542868|H,-0.0312008858,0.0035755353,-0.0331293405|H,-1.4430819818,2.6 837490964,-0.7961181301||Version=EM64W-G09RevD.01|State=1-A|HF=-0.2227 907|RMSD=1.782e-009|RMSF=3.299e-003|ZeroPoint=0.1564386|Thermal=0.1706 478|Dipole=-0.0469806,-0.3855599,-0.0310375|DipoleDeriv=0.3191881,0.05 7667,-0.086038,0.1429814,-0.1139385,0.0241203,-0.1454818,0.0466599,0.0 314736,-1.2797608,-0.1837544,0.2825656,0.200497,-0.4730699,-0.0008057, 0.1158757,0.0847244,-0.5118189,-0.8098162,0.046973,0.1190739,-0.401432 2,-0.6440927,0.1624601,0.311356,0.048268,-0.5143064,0.3004971,0.069722 4,-0.1038292,-0.0451468,-0.1529255,0.0651922,-0.1184538,0.0024454,0.00 09353,0.0801413,0.0521325,0.0160982,0.1316228,0.3320363,-0.0717178,0.0 089813,-0.0477565,0.2461177,0.392742,-0.0952164,0.0056123,-0.1696514,0 .1512449,0.0600735,0.0697823,0.0671863,0.1638388,1.4599564,-0.4972108, -0.7238639,0.6309549,1.7338366,-0.2171121,-1.0870418,0.1803218,1.47713 16,2.2074579,0.4178544,-0.723276,-0.7411056,1.3743767,-0.4599449,-0.09 57672,-0.7243639,1.3096646,-0.9883048,0.066506,0.4419889,-0.3070638,-0 .6556325,0.2216371,0.5810079,-0.039638,-0.9745047,-1.175605,-0.3606768 ,0.5074914,-0.0004039,-0.6632929,0.1631375,0.2540597,0.2795913,-0.8044 8,-0.6240531,0.3108457,0.2034119,0.1787114,-1.2629195,-0.1233963,0.176 3078,-0.0576978,-0.5531954,-0.7876754,0.2832385,-0.0747485,0.4169658,- 1.0290525,0.3665568,-0.152167,0.3582683,-0.6424241,0.1932868,-0.370910 5,0.0712978,-0.2592405,-0.1061374,-0.0039056,-0.0164768,0.0353482,-0.3 269532,0.0891408,0.012547,-0.0247573,0.0078674,0.1482601,0.0418904,-0. 0354295,0.0585441,0.1706666,0.1902645,0.0456546,0.0295527,0.0576561,0. 1209048,0.0173785,0.0259156,0.0088517,0.1509042,0.0607692,0.0721085,-0 .0110081,0.031605,0.1603377,-0.0240769,0.0429493,-0.0523321,0.2052529, -0.3047316,0.0809729,0.025049,0.0172557,0.27624,-0.1865154,0.0222408,- 0.2921816,-0.2565617,0.173568,-0.050387,-0.0139397,-0.0120094,0.097954 6,0.0508585,-0.0070706,0.1153431,0.1680131,0.1384052,-0.0136375,0.0251 737,-0.0136885,0.0738773,-0.0028517,0.0294266,-0.0213679,0.1950319,0.2 006346,0.0658386,0.0058573,0.0519047,0.1297829,0.0261762,0.0030871,0.0 210628,0.1355372,0.1105951,0.0096486,-0.0027701,0.0621452,0.2364872,-0 .0572006,-0.0028917,-0.0322306,0.1741478,0.0532652,-0.0199583,0.031082 5,0.0195533,0.2657337,-0.0519385,0.0199177,-0.0389981,0.1555016|Polar= 147.4937652,15.0291099,80.3857754,-47.7392711,-26.3553731,58.9771831|H yperPolar=119.9619538,-98.9211713,-82.8572305,-22.9516141,-12.4247394, 64.7375479,47.0057335,-1.1398216,-28.8058775,-6.0958802|PG=C01 [X(C8H1 0O4)]|NImag=0||0.73545353,0.07746313,0.47595264,-0.17309057,-0.1547811 3,0.25219141,-0.38129827,-0.16577489,0.14558702,0.73434285,-0.16791629 ,-0.16099639,0.08245535,0.07461867,0.48556193,0.14636561,0.08187667,-0 .13021999,-0.17931508,-0.16888166,0.25598296,-0.05070360,-0.00255852,0 .01417060,-0.00195520,0.00334577,-0.00078524,0.68797912,0.00463018,0.0 0890297,-0.00171808,-0.00030507,0.00081696,0.00006713,0.10492280,0.510 48489,0.01145821,-0.00092174,0.00209784,0.00076184,-0.00085650,0.00097 040,-0.19026085,-0.17875488,0.27040826,-0.19597434,0.07896473,-0.00291 800,-0.04909356,0.00088710,0.01244524,-0.40585144,-0.14923394,0.145150 87,0.74627305,0.07996208,-0.10665541,-0.00470133,-0.00433683,0.0095759 2,-0.00119233,-0.15873516,-0.13934424,0.06950473,0.07100780,0.46716368 ,-0.00318623,-0.00399480,-0.06864913,0.01455988,-0.00192094,0.00171067 ,0.14844625,0.06597857,-0.12359079,-0.17361942,-0.14851214,0.25000274, -0.00541890,-0.02503679,0.01358538,-0.03370294,-0.00380083,-0.00002675 ,-0.00002590,0.00011081,-0.00005564,-0.00029717,-0.00093764,-0.0004622 9,0.05179729,-0.01407830,-0.01922080,0.01444168,-0.00447566,-0.1892313 6,0.06293806,0.00088640,0.00034146,-0.00040502,-0.00146069,-0.00010205 ,-0.00105869,0.00128829,0.23105761,0.00851684,0.01712267,-0.00232879,0 .00080067,0.06337265,-0.06933277,-0.00040035,-0.00027830,0.00015045,-0 .00006142,-0.00127551,-0.00312071,-0.00797045,-0.08843528,0.06128396,- 0.00155660,-0.00034824,0.00268612,0.00080270,-0.00003394,-0.00026173,- 0.16382270,0.08092057,-0.00296592,-0.04134803,0.00743936,0.00868735,0. 00000394,-0.00020693,0.00013843,0.20652348,0.00015327,0.00076085,0.003 20877,-0.00111924,0.00022723,0.00006042,0.08331700,-0.08365280,-0.0017 5126,-0.00324304,0.00726454,0.00022196,0.00003075,0.00029156,0.0000076 0,-0.09841399,0.10786338,0.00230166,0.00329875,0.00668351,0.00034495,- 0.00027036,-0.00024235,-0.00262787,-0.00114609,-0.03956120,0.01277825, -0.00235084,0.00382910,0.00006158,0.00000835,0.00027168,-0.00470397,-0 .01231595,0.02795036,-0.00001477,-0.00155900,-0.00046120,0.00083504,0. 00110676,-0.00047860,-0.06508488,-0.01844930,0.00059613,-0.00868846,-0 .02633693,0.01333491,0.00020182,-0.00054876,-0.00003003,0.00320625,0.0 2065192,-0.00932365,0.51819382,-0.00582313,-0.00104117,-0.00088234,0.0 0765720,-0.00290140,-0.00087422,-0.01156531,-0.19856885,0.05817470,-0. 02289366,-0.02296974,0.02019287,-0.00024276,-0.00116852,0.00070779,0.0 1331876,-0.02992600,0.01304897,0.04901525,0.55432610,0.00030471,-0.001 28948,-0.00381531,-0.00319108,0.00001158,0.00032273,-0.00720700,0.0630 3972,-0.09840675,0.01449791,0.01770145,-0.00718810,-0.00002564,0.00085 351,-0.00010816,-0.00482388,0.01284831,0.00656696,-0.36420240,-0.18368 207,0.58489897,-0.05465473,0.00122482,0.01393861,-0.18841305,0.0799227 4,-0.00614622,0.00319875,0.00320073,-0.00223933,-0.00308439,0.00069834 ,0.00362467,-0.00657187,0.01938939,-0.00542042,-0.00146130,0.00101744, -0.00054522,-0.00237757,-0.00783883,0.00459337,0.83803603,-0.00008341, 0.01112762,-0.00386104,0.06686329,-0.10522958,-0.00585556,-0.00275241, -0.00340529,0.00196030,0.00345176,-0.00129112,0.00387067,0.02799366,-0 .02220783,0.00563126,0.00074454,-0.00087655,-0.00004323,-0.00089344,0. 00861558,-0.00213052,0.00750237,0.41434695,0.01496868,-0.00325007,0.00 124381,-0.00113187,-0.01195160,-0.06813051,0.00044221,0.00079585,-0.00 092808,0.00118799,0.00502760,0.00802654,-0.00772631,0.00785921,0.00825 003,-0.00019841,-0.00020697,-0.00071343,0.00123310,-0.00203103,0.00078 230,-0.28000167,-0.18599544,0.40559196,-0.00026621,0.00022708,0.000403 03,-0.00092068,-0.00027629,0.00024662,-0.00169829,-0.02011639,0.025153 11,0.00327704,0.00008633,-0.00067513,-0.00004755,0.00037267,-0.0000466 5,-0.00209607,0.00001139,0.00100873,-0.32250505,-0.12903284,0.31073841 ,0.00193202,-0.00022708,-0.00043106,0.37948036,0.00107465,0.00038730,0 .00015418,-0.00169467,0.00055287,0.00020868,-0.02407054,-0.02111114,0. 03746579,0.00205065,-0.00300969,0.00052798,0.00005634,0.00027439,-0.00 014135,-0.00090999,0.00016901,-0.00042616,-0.11304801,-0.10102627,0.12 975776,0.00200204,-0.00182276,0.00037208,0.11437613,0.11506371,0.00008 089,-0.00004483,0.00023406,0.00131081,0.00015613,-0.00014386,0.0283013 0,0.03272496,-0.01958197,-0.00339517,0.00267865,0.00022057,0.00001415, -0.00040535,0.00001951,0.00145013,-0.00143871,-0.00111254,0.30498909,0 .14574324,-0.41525088,-0.00224345,0.00077718,-0.00007447,-0.39970749,- 0.14651335,0.47788420,0.00133733,0.00411089,-0.00187287,-0.06394130,0. 00523362,0.02866226,-0.00129086,-0.00043409,0.00051507,-0.00088052,-0. 00059912,-0.00075013,-0.00053708,-0.00210769,0.00101791,0.00047025,-0. 00037177,0.00022077,0.00134120,0.00195950,-0.00163943,-0.51217469,-0.1 2778205,0.27961952,-0.00089481,-0.00062645,0.00091379,0.58379274,0.002 70053,-0.00037841,-0.00018074,0.01057189,0.01263568,-0.00087531,0.0003 5797,0.00053878,-0.00027991,-0.00054019,0.00036336,-0.00065399,-0.0010 1146,-0.00055219,0.00041233,-0.00003676,0.00007799,0.00001876,0.000536 75,-0.00137754,0.00004803,-0.14588540,-0.09094166,0.08372289,-0.000161 01,0.00027627,0.00003643,0.16747590,0.11744192,-0.00153230,-0.00136289 ,0.00153187,0.02557637,0.00210929,0.00703760,0.00026095,-0.00018232,0. 00012945,0.00042013,-0.00065685,-0.00104343,0.00011583,0.00087362,-0.0 0156767,-0.00010061,0.00013236,0.00003644,-0.00075524,0.00007278,0.000 23431,0.29267787,0.07603302,-0.23319985,0.00038252,0.00005926,-0.00021 564,-0.35238012,-0.13789271,0.26930056,-0.00152306,-0.00368639,0.00140 556,0.00050675,-0.00090231,0.00023435,0.00741907,0.01608359,-0.0054057 3,-0.00092043,-0.00071223,0.00119694,-0.00011238,0.00015371,0.00011833 ,-0.00066364,-0.00085766,0.00083327,-0.12428395,0.07548282,0.06143419, 0.00037598,0.00158655,-0.00103305,-0.05251842,0.02233064,0.06657836,-0 .00053336,-0.00045890,0.00047559,0.22623463,-0.00035894,-0.00202471,0. 00025556,-0.00294393,0.00108525,0.00048690,0.01745172,-0.05453994,0.00 239186,0.00194880,-0.00341038,-0.00050993,0.00007396,0.00041368,-0.000 12273,-0.00107111,-0.00206268,0.00138709,0.07105711,-0.14027890,-0.041 76683,0.00304701,-0.00397213,0.00108628,0.03734636,0.01065986,-0.03520 417,-0.00068605,0.00075462,-0.00015398,-0.09947774,0.46480013,0.000761 00,0.00090425,0.00072677,0.00041148,0.00013808,0.00003862,-0.00525612, 0.00471653,0.01078993,-0.00016153,0.00035377,-0.00026350,-0.00003061,- 0.00018586,-0.00017163,0.00061797,0.00134916,-0.00129298,0.06341131,-0 .04702498,-0.08908164,-0.00068520,0.00031150,-0.00036848,0.06127013,-0 .01950917,-0.03641011,0.00022302,-0.00001491,0.00008228,-0.14305699,-0 .03187702,0.20827125,-0.00243928,0.00242880,-0.00113406,-0.01264453,0. 03427517,-0.01693657,-0.00097129,-0.00062157,0.00051528,0.00047926,0.0 0022645,0.00015221,-0.00355843,0.00081094,0.00084605,0.00031845,-0.000 29533,0.00005329,0.00078846,0.00182420,-0.00126072,-0.06881587,-0.0041 2084,0.01419595,-0.00059549,-0.00056445,0.00072130,-0.00206423,-0.0304 6417,0.03137698,-0.00023865,-0.00078629,0.00025103,0.34475491,0.000681 41,-0.00156354,0.00167283,0.03246756,-0.02886269,0.01309597,0.00110536 ,0.00152343,-0.00085060,-0.00117131,0.00040474,-0.00038711,0.00075695, -0.00035862,-0.00014389,-0.00036570,0.00035084,-0.00008730,0.00061944, -0.00422294,0.00088789,0.00175995,-0.16790013,0.09443790,0.00004297,0. 00094783,-0.00033285,-0.04733784,-0.03700840,0.06156271,-0.00087198,0. 00218784,-0.00016218,-0.11107346,0.35369044,-0.00045975,0.00117992,0.0 0007561,-0.01516563,0.01228692,0.00392429,-0.00040776,-0.00065243,0.00 052661,0.00054006,-0.00051528,-0.00047320,0.00073702,-0.00018016,-0.00 033292,0.00014223,-0.00013225,0.00003496,-0.00023289,0.00159125,-0.000 81499,0.01013170,0.09653849,-0.11558457,-0.00003878,-0.00036826,0.0003 4419,0.04406043,0.05415674,-0.03868003,0.00036514,-0.00071677,0.000344 70,-0.04294711,-0.17577857,0.19810166,-0.00080668,-0.00018949,0.000223 30,0.00280176,-0.00296088,0.00313708,0.00042931,0.00045365,-0.00027197 ,-0.00033184,0.00012424,-0.00006536,0.00056822,-0.00011402,-0.00019094 ,-0.00013833,0.00012577,-0.00003802,-0.00000797,-0.00127745,0.00040872 ,0.00361329,0.02769475,-0.02354404,0.00012047,0.00032270,-0.00020193,- 0.00434377,-0.00246626,0.00346987,-0.00014331,0.00066702,-0.00007270,- 0.19266229,0.07555066,0.01139939,0.40118539,-0.00017546,-0.00020310,-0 .00000405,0.00111814,-0.00094622,0.00355945,-0.00000146,0.00016924,-0. 00004983,-0.00017022,0.00014409,-0.00016820,0.00056327,-0.00019839,-0. 00005415,0.00001953,-0.00000131,0.00000516,0.00040925,-0.00041804,-0.0 0017323,0.02632438,-0.03976317,0.01539226,-0.00017793,0.00004763,0.000 13874,0.00368454,-0.00214515,-0.00030372,-0.00027806,0.00026883,0.0000 2548,0.06500539,-0.08123520,0.00361688,0.00672616,0.40787052,0.0007086 0,-0.00001785,-0.00021433,0.00032115,0.00602152,0.00051810,-0.00015124 ,-0.00020369,0.00017868,0.00012140,-0.00019192,-0.00010521,-0.00096570 ,0.00017916,0.00002176,0.00004096,-0.00004579,0.00001068,-0.00009763,0 .00053237,-0.00027123,-0.02348330,0.01495320,-0.00637241,-0.00000361,- 0.00012724,0.00012290,-0.00100416,0.00190253,-0.00183079,0.00013427,-0 .00024582,0.00013133,0.02006245,-0.00194144,-0.04314716,-0.01057051,-0 .01365763,0.40955945,-0.00002514,0.00002545,0.00001235,-0.00026880,-0. 00047192,-0.00049264,-0.00000045,-0.00003134,-0.00000145,0.00001263,0. 00000647,0.00002061,0.00004175,-0.00000425,0.00001541,-0.00000301,-0.0 0000099,0.00000269,-0.00009323,0.00012686,0.00005722,-0.00000047,0.001 32019,0.00183065,0.00004310,-0.00002053,-0.00003667,-0.00057410,0.0000 0359,0.00062142,0.00006306,-0.00010334,-0.00002436,-0.01694836,0.02435 276,0.01787300,-0.03319360,0.00328394,0.00804110,0.04616932,0.00013591 ,0.00004544,-0.00007506,-0.00030570,0.00048228,0.00035998,-0.00007878, -0.00009990,0.00004430,0.00004273,-0.00004463,-0.00002835,-0.00007027, -0.00000324,0.00002412,0.00002609,-0.00002005,0.00001513,-0.00004446,0 .00029383,-0.00002485,0.00294189,-0.00206603,-0.00203743,-0.00000440,- 0.00006875,0.00000612,-0.00100486,0.00084483,-0.00021049,0.00005088,-0 .00017243,-0.00001330,0.01687531,-0.01701954,-0.01454732,0.00629458,-0 .07797443,-0.07449745,-0.01893866,0.09679682,0.00004203,0.00005125,-0. 00002383,-0.00001933,0.00028407,-0.00054050,-0.00007932,-0.00004717,0. 00001580,0.00005016,0.00000639,-0.00000242,-0.00006608,-0.00000189,0.0 0006952,0.00002853,-0.00001810,0.00001267,0.00006958,0.00012547,-0.000 03485,-0.00154281,-0.00167267,0.00365743,-0.00004604,-0.00003421,0.000 02012,0.00098056,-0.00031463,-0.00119547,-0.00003825,-0.00004926,-0.00 003102,0.00715383,-0.00442332,-0.00140254,0.01389464,-0.07870964,-0.17 285510,-0.01934407,0.09776494,0.20002924,-0.00011075,-0.00009322,0.000 05475,0.00038668,-0.00039782,0.00067890,0.00010586,0.00005945,-0.00006 012,-0.00007811,0.00002116,-0.00001868,0.00013211,0.00001807,-0.000033 72,-0.00003699,0.00003052,-0.00000324,-0.00013078,-0.00011795,0.000154 72,-0.00151824,0.00245895,-0.00311482,0.00008384,0.00003930,-0.0000846 1,-0.00161389,-0.00036125,0.00005034,0.00005541,0.00000739,-0.00002919 ,-0.04167034,-0.00239628,-0.00434546,-0.13845006,-0.08346374,-0.020687 81,0.00119237,-0.00490822,-0.00360297,0.18515006,0.00001324,0.00004192 ,0.00001147,-0.00057711,-0.00041890,-0.00011842,0.00000979,-0.00003670 ,0.00000342,0.00001593,-0.00003846,0.00002040,0.00005720,0.00004562,0. 00002075,-0.00000539,0.00000471,0.00000157,-0.00009221,0.00009044,0.00 004968,0.00452376,0.00324934,-0.00101416,0.00004011,-0.00001276,-0.000 03469,-0.00191657,-0.00045594,-0.00004130,0.00006070,-0.00006197,-0.00 000900,0.01565244,0.00380629,0.00342422,-0.09180265,-0.10548445,-0.017 06093,-0.01053635,-0.00854286,-0.00779862,0.09812598,0.11844996,-0.000 07887,-0.00006798,0.00005049,0.00042545,-0.00007712,-0.00010367,0.0000 5280,0.00003644,-0.00004971,-0.00001939,0.00001473,-0.00000053,0.00003 504,0.00003976,0.00000896,-0.00001542,0.00001846,0.00000166,-0.0000455 9,-0.00010009,0.00012399,-0.00352982,0.00044393,0.00149820,0.00003325, 0.00003177,-0.00006691,0.00145502,-0.00028074,-0.00084920,0.00000959,0 .00002971,-0.00004332,-0.00386771,0.00019656,0.00161223,-0.02134159,-0 .01661505,-0.03914173,-0.01413678,-0.01619160,-0.00515416,0.02855368,0 .01992456,0.03945753,0.00025067,0.00001208,-0.00004890,-0.00025643,0.0 0170002,-0.00085683,-0.00009411,-0.00015685,0.00008072,0.00010111,-0.0 0006600,-0.00000751,-0.00031952,0.00007066,0.00005035,0.00002438,-0.00 002807,0.00001299,-0.00016626,0.00047517,-0.00004053,-0.00673410,0.000 23317,0.00193838,0.00004549,-0.00010152,0.00000318,0.00116664,-0.00086 011,0.00004124,0.00015210,-0.00029040,0.00002598,-0.00231917,0.0245407 3,-0.02095360,-0.03871740,-0.02330386,0.02771786,0.00358185,-0.0009936 4,0.00243695,-0.00350779,-0.01346567,0.01246487,0.04686167,-0.00002448 ,0.00003096,-0.00002052,-0.00027610,-0.00076864,0.00040110,-0.00004933 ,-0.00008235,0.00002750,0.00002912,-0.00000671,-0.00001424,0.00015003, -0.00003360,0.00000417,0.00001583,-0.00001267,0.00001086,-0.00005326,0 .00025542,-0.00000550,0.00463759,-0.00145645,0.00038294,0.00000361,-0. 00006657,0.00000524,-0.00059724,0.00075763,-0.00043078,0.00005456,-0.0 0018124,-0.00000132,0.01071101,-0.02248342,0.01902703,-0.01850575,-0.0 9972806,0.08407263,0.00091551,0.00738980,-0.00517198,-0.00897655,-0.01 072805,0.01264115,0.01196052,0.12697429,-0.00011804,-0.00007029,0.0000 5351,0.00031680,-0.00039368,0.00010028,0.00012037,0.00010340,-0.000104 88,-0.00008006,0.00001998,0.00001808,0.00007257,0.00003184,-0.00000741 ,-0.00003632,0.00003758,-0.00000220,-0.00008332,-0.00027230,0.00025426 ,0.00013558,0.00170015,-0.00091351,0.00006918,0.00008762,-0.00014214,- 0.00021378,-0.00041793,0.00032621,0.00000948,0.00011214,-0.00009787,-0 .00890558,0.01120923,-0.00389678,0.02346932,0.08679496,-0.14628643,0.0 0555388,0.00942325,-0.02262347,0.00244761,0.00265046,0.00258100,-0.022 72654,-0.11091730,0.17058266,-0.00058898,-0.00036278,0.00035718,0.0004 3332,-0.00044330,0.00005991,0.00032925,0.00470642,0.00321670,-0.000680 46,0.00027681,0.00009588,-0.00004021,0.00002798,0.00006967,0.00018421, 0.00042582,-0.00036962,-0.00046542,0.02461286,-0.01115410,-0.00016421, 0.00097333,-0.00053794,-0.00206245,0.00239266,0.00068442,-0.00012359,- 0.00025178,0.00020474,-0.05042206,-0.02570352,0.02097899,0.00003559,-0 .00059621,0.00022816,-0.00015707,-0.00013438,0.00008410,0.00004715,0.0 0004341,-0.00001624,0.00003023,0.00002802,-0.00000132,0.00011141,0.000 06108,-0.00001861,0.40998245,-0.00024159,-0.00004921,0.00012644,0.0006 9471,-0.00009275,-0.00008130,0.00159985,0.00108382,0.00015791,-0.00028 718,0.00010196,0.00005281,0.00000160,-0.00014155,-0.00000119,-0.000071 20,-0.00034233,-0.00003986,0.02563935,-0.05271861,-0.01059515,-0.00088 004,0.00079986,-0.00028479,-0.00296642,-0.00328043,0.00380180,0.000239 14,-0.00012671,0.00003228,-0.01617369,-0.18418118,0.06756952,0.0002729 6,-0.00045379,0.00025616,-0.00016383,-0.00002796,0.00009477,0.00001026 ,0.00002695,-0.00000386,-0.00001173,0.00000673,-0.00002304,0.00006866, 0.00004650,-0.00007204,-0.00677899,0.39693805,0.00016012,-0.00000137,0 .00007925,-0.00049324,0.00022137,0.00013565,0.00519617,-0.00333984,0.0 0110722,0.00046526,0.00035440,-0.00030516,0.00000769,0.00005247,-0.000 06432,-0.00046240,-0.00091300,0.00039250,-0.01235230,-0.01053213,0.010 83114,0.00054658,-0.00073107,0.00006272,0.00226912,-0.00137671,-0.0027 8045,-0.00014522,0.00014788,0.00003164,0.01783621,0.07835299,-0.081314 42,-0.00013265,0.00042878,-0.00001856,0.00013401,0.00005536,0.00001002 ,-0.00003349,-0.00005406,-0.00003355,-0.00000465,-0.00001287,-0.000010 10,-0.00004834,-0.00003795,-0.00002666,-0.01551628,0.00477993,0.410157 70,0.00010828,0.00008027,-0.00006681,-0.00029085,0.00015800,0.00002091 ,0.00006793,-0.00048928,-0.00000836,0.00014169,-0.00000286,-0.00004859 ,0.00000093,0.00001102,-0.00000869,-0.00001565,-0.00004969,0.00005564, -0.00078469,0.00107050,0.00109744,0.00019944,-0.00070070,0.00032562,0. 00018090,-0.00008297,-0.00033077,0.00005458,0.00017360,-0.00012353,0.0 0087099,0.00893972,-0.00000997,-0.00005547,0.00045809,-0.00013391,0.00 013237,0.00009214,-0.00004185,-0.00004249,-0.00004417,0.00000524,-0.00 002285,-0.00001702,-0.00000224,-0.00008151,-0.00005193,-0.00000361,-0. 09436657,0.05314000,0.06802368,0.10578074,0.00002519,0.00004862,-0.000 04406,0.00003419,0.00006657,-0.00003989,0.00121037,-0.00104577,-0.0005 3042,0.00006643,0.00010492,-0.00004518,0.00000951,-0.00002727,-0.00000 242,-0.00008998,-0.00024793,0.00013044,-0.00276760,-0.00615287,0.00381 013,-0.00016005,-0.00007579,0.00011969,-0.00032384,0.00166213,-0.00023 960,0.00010294,0.00003114,-0.00007127,0.02129312,-0.03741712,-0.015037 51,0.00008138,0.00003215,-0.00003721,-0.00002440,0.00002787,-0.0000237 3,-0.00000031,0.00001270,0.00001393,-0.00000368,-0.00000314,0.00000125 ,-0.00000963,0.00001225,0.00000257,0.04887671,-0.07585124,-0.05728177, -0.06884197,0.11129505,-0.00009239,0.00001019,0.00002711,0.00028015,-0 .00007239,-0.00011233,-0.00070112,0.00087304,0.00022149,-0.00013296,0. 00001432,0.00004094,0.00000732,-0.00003552,0.00004671,0.00012144,0.000 14478,-0.00007793,0.00267986,0.00133758,-0.00224487,-0.00034919,0.0003 3251,0.00005665,-0.00033529,-0.00049147,0.00043498,0.00011749,-0.00005 784,-0.00006421,-0.00455766,-0.00006757,0.00794162,0.00008014,-0.00018 276,-0.00005027,-0.00006245,-0.00001093,-0.00003501,0.00002002,0.00003 370,0.00003414,0.00000068,0.00000294,0.00000850,0.00000830,0.00000989, 0.00003035,0.06957912,-0.06248751,-0.11430915,-0.08174467,0.07299542,0 .12696378,0.00007455,0.00006614,-0.00007128,-0.00020113,0.00010519,-0. 00001965,-0.00011056,-0.00035588,0.00013355,0.00014464,-0.00002775,-0. 00004166,0.00000518,0.00001147,0.00000584,-0.00002318,-0.00002423,0.00 003757,0.00054233,0.00219048,-0.00147905,0.00012850,-0.00047196,0.0003 0195,-0.00012463,-0.00116960,0.00062132,0.00005467,0.00011818,-0.00011 940,0.00225931,0.00262199,-0.00299680,-0.00004619,0.00028756,-0.000181 99,0.00007985,0.00006099,-0.00007457,-0.00001581,-0.00001037,0.0000199 8,-0.00001298,-0.00001279,0.00000928,-0.00006419,-0.00003134,0.0000407 5,-0.06218205,0.00084006,-0.06509595,0.00633202,0.00142900,0.01023588, 0.06659693,0.00000473,0.00002509,-0.00008715,-0.00000109,-0.00000373,- 0.00001598,-0.00055459,-0.00006852,-0.00074751,-0.00002693,-0.00005153 ,0.00005295,0.00000008,-0.00000153,0.00000601,0.00003363,0.00007916,0. 00000148,0.00028148,-0.00091512,0.00447949,-0.00003242,-0.00001652,0.0 0005785,-0.00019219,0.00071320,-0.00016646,0.00003353,0.00000723,-0.00 002731,0.01062723,-0.02013713,0.03052466,0.00002505,-0.00000506,-0.000 03143,-0.00001436,0.00000609,-0.00001050,0.00000170,0.00000536,0.00000 329,-0.00000034,0.00000028,0.00000252,-0.00000056,0.00001225,0.0000012 7,-0.00218182,-0.03267194,-0.00848287,-0.00223630,0.00226906,-0.011255 46,-0.00175027,0.04724429,0.00002796,-0.00004060,-0.00003917,-0.000167 64,-0.00001328,0.00000118,0.00046053,-0.00032310,-0.00019550,0.0000485 4,-0.00000408,0.00000130,0.00000404,0.00004482,0.00001031,-0.00005670, -0.00005682,0.00006924,-0.00239260,0.00159318,0.00221971,0.00024609,-0 .00011654,0.00007273,0.00032078,0.00030300,-0.00164868,-0.00008792,0.0 0000496,-0.00000511,-0.00404453,0.01587158,-0.01757903,-0.00009725,0.0 0004148,-0.00010070,0.00002536,-0.00001677,-0.00004617,0.00000886,0.00 000894,0.00000744,0.00000932,0.00000217,0.00001696,-0.00000547,-0.0000 0101,0.00004876,-0.06396906,-0.00121594,-0.18916977,-0.00304653,-0.005 41269,-0.02017244,0.07987360,-0.00893519,0.22900390,0.00000528,0.00002 734,0.00002409,0.00012015,0.00004299,-0.00005112,-0.00060225,0.0001984 6,0.00027254,-0.00002283,0.00000808,-0.00000571,0.00000320,-0.00004309 ,0.00001152,0.00012809,0.00007748,-0.00001862,0.00453266,-0.00116871,- 0.00246660,-0.00023071,-0.00003846,0.00010386,-0.00178646,-0.00139515, 0.00064963,0.00012447,0.00003865,-0.00007093,-0.00482900,-0.00917515,0 .00442085,0.00006097,0.00004445,-0.00002599,0.00000298,0.00003227,-0.0 0001203,-0.00001039,-0.00000386,0.00000950,-0.00001410,-0.00000679,-0. 00000164,-0.00001761,-0.00001009,-0.00000054,-0.20032415,-0.05433742,- 0.00029780,-0.01825837,-0.00080644,0.00486869,-0.01346124,-0.00404972, -0.00719825,0.23460755,-0.00012603,-0.00002312,0.00002928,0.00011645,- 0.00004269,-0.00002340,0.00043334,0.00073147,0.00028642,-0.00015468,0. 00012675,0.00001781,-0.00000682,-0.00001837,0.00002896,0.00005002,0.00 000541,-0.00004420,-0.00271404,-0.00399003,0.00061297,-0.00017000,0.00 002726,0.00006175,0.00000170,0.00037704,-0.00031541,0.00009026,0.00001 078,-0.00005041,-0.02673611,-0.03060032,0.00860872,0.00005327,-0.00000 307,-0.00002124,-0.00001330,0.00001675,-0.00001100,-0.00000361,0.00000 429,0.00001024,-0.00000749,-0.00000173,0.00000024,-0.00000861,0.000001 42,0.00000025,-0.04647650,-0.04857337,-0.00149137,0.00858996,0.0055231 0,-0.00102922,-0.00372621,0.00352706,-0.00189368,0.07069075,0.07294596 ,0.00001738,0.00000595,-0.00001375,0.00004859,-0.00000364,-0.00003615, 0.00001049,-0.00003096,-0.00034617,-0.00004414,0.00001989,0.00001431,0 .00000658,-0.00000720,0.00001146,0.00004178,0.00000508,0.00002741,-0.0 0079555,-0.00068410,0.00264459,-0.00006988,0.00006763,0.00002564,0.000 64606,0.00099977,-0.00122481,0.00002074,-0.00001330,-0.00001859,0.0091 6360,0.01048037,-0.00071285,0.00001204,-0.00003738,-0.00001300,-0.0000 1217,-0.00000477,-0.00000813,0.00000399,0.00000669,0.00000775,0.000001 37,0.00000138,0.00000337,0.00000454,0.00000281,0.00000690,-0.00345486, -0.00205797,-0.03446332,0.01600200,0.00156527,0.00114022,-0.02132087,- 0.00553768,-0.00253832,-0.00024074,-0.00476765,0.03543012,-0.03163561, 0.00769199,-0.00607539,-0.00621006,-0.02486046,0.01363781,-0.00063489, 0.00066899,-0.00023486,-0.01046398,0.02678533,-0.00658999,-0.00145011, -0.00005000,0.00229762,0.00005408,-0.00002245,-0.00002754,-0.00350572, 0.00149933,0.00175932,-0.00142528,-0.00403633,0.00184256,0.00066563,-0 .00007287,-0.00072333,0.00066903,0.00062916,-0.00067143,-0.00186960,-0 .00235398,0.00001906,-0.00140210,0.00125059,-0.00063322,0.00004702,0.0 0043516,-0.00017035,0.00002774,-0.00001016,0.00006536,0.00003741,-0.00 010803,0.00000043,-0.00002654,0.00003952,-0.00005360,0.00037911,-0.000 61021,0.00002946,0.00007131,-0.00009825,-0.00004491,0.00004753,0.00001 575,0.00004487,-0.00003146,0.00009685,-0.00005469,0.05893724,0.0054137 9,-0.18492996,0.05608005,-0.01194249,-0.02138180,0.01492205,-0.0004121 2,-0.00115226,0.00029276,0.01660030,-0.01921519,0.00725164,-0.00010477 ,0.00029399,0.00313411,0.00007212,-0.00030874,0.00008095,-0.00298249,0 .00516670,0.00115868,-0.00402735,0.00336660,-0.00246344,0.00105652,-0. 00065242,-0.00092264,0.00084443,-0.00070555,0.00038599,0.00271939,-0.0 0222358,-0.00032117,-0.00020374,-0.00190954,0.00094064,-0.00046147,-0. 00041187,0.00029417,0.00005746,0.00011193,-0.00000566,-0.00004512,0.00 008061,-0.00003531,0.00022331,0.00006242,-0.00004543,0.00083270,-0.000 35368,-0.00027964,-0.00025564,-0.00030338,0.00002342,-0.00019409,-0.00 004335,0.00010533,-0.00008044,0.00002730,-0.00001415,-0.00812648,0.224 75306,-0.00506987,0.05619015,-0.06679411,0.00839903,0.01763609,-0.0015 1004,0.00025784,0.00021651,-0.00052207,-0.00234505,0.00508387,0.007205 29,0.00242666,0.00341509,0.00641244,-0.00008308,0.00002534,-0.00022861 ,0.00167819,-0.00131793,0.00063340,0.00085896,-0.00225588,-0.00294849, -0.00025692,0.00017713,-0.00007474,0.00008869,0.00047513,0.00008723,-0 .00145328,0.00009553,-0.00041824,-0.00015986,0.00078915,-0.00040537,0. 00022793,0.00016939,-0.00020691,0.00000365,-0.00001221,0.00002599,0.00 003847,-0.00002252,0.00005099,-0.00009798,0.00000831,0.00009566,-0.000 19960,0.00000376,-0.00013528,0.00003753,0.00009106,0.00011163,0.000120 10,0.00009531,0.00003463,0.00002821,0.00003044,0.00003262,-0.00475041, -0.08095147,0.05818103,-0.01021266,0.02728754,-0.00670860,-0.00103342, 0.00066815,-0.00011814,-0.00668333,-0.02576168,0.01365009,-0.03271346, 0.00511122,-0.00464743,-0.00067234,0.00004886,0.00027415,-0.00055033,- 0.00141537,-0.00005371,-0.00153241,0.00072848,0.00244558,0.00014359,0. 00028546,-0.00027239,-0.00031200,-0.00088816,0.00040390,-0.00003882,-0 .00010888,0.00007950,0.00011966,-0.00021179,-0.00006710,-0.00000651,-0 .00010708,0.00004959,-0.00002793,-0.00005020,0.00003099,-0.00000318,0. 00000643,-0.00000133,-0.00000704,0.00001334,0.00000109,0.00000894,-0.0 0000217,0.00000459,0.00004433,0.00001584,-0.00008613,-0.00002250,-0.00 000298,0.00002156,-0.00002362,0.00001777,-0.00000395,0.00000330,0.0000 2098,0.00001363,-0.00228056,0.00101616,0.00025071,0.05580018,0.0165702 0,-0.02023726,0.00792014,-0.00038955,-0.00012813,-0.00001880,-0.013861 74,-0.02148517,0.01483818,0.00411581,-0.18911074,0.05910592,0.00011872 ,0.00054692,-0.00001760,-0.00108741,0.00035635,-0.00128372,0.00017538, -0.00107305,0.00440712,0.00080176,-0.00051013,-0.00007896,-0.00008760, -0.00008094,-0.00044936,-0.00031026,-0.00004787,0.00012124,-0.00028980 ,0.00109389,-0.00034506,-0.00011290,0.00008300,-0.00003796,0.00003386, -0.00001321,-0.00001586,0.00000717,-0.00000245,-0.00000823,0.00002263, 0.00000909,0.00001009,0.00000063,0.00000476,0.00001406,-0.00032846,-0. 00013846,0.00014137,0.00005915,0.00003876,-0.00008658,0.00004337,0.000 02557,0.00005417,-0.00004518,-0.00007174,0.00000380,0.00123656,-0.0002 7150,0.00005821,-0.00667225,0.23101222,-0.00208563,0.00520242,0.007103 72,0.00034224,-0.00025309,-0.00037076,0.01015728,0.01812699,-0.0033105 2,-0.00492854,0.05862049,-0.06632714,0.00025575,-0.00002302,0.00047769 ,-0.00024672,-0.00118056,-0.00265576,0.00326026,0.00427768,0.00770637, -0.00050090,0.00004532,-0.00003286,-0.00100105,-0.00115679,-0.00055341 ,0.00019920,0.00005550,-0.00012840,-0.00020539,0.00016486,-0.00054291, 0.00002164,0.00000421,-0.00004537,-0.00001819,0.00001035,-0.00003185,0 .00000470,0.00000501,0.00001679,-0.00000469,-0.00000056,0.00000543,0.0 0000054,0.00000685,0.00000379,-0.00032142,-0.00001288,-0.00017666,0.00 000149,0.00003618,0.00000813,0.00000133,0.00007285,0.00000880,0.000001 00,-0.00003964,0.00003079,0.00033324,0.00036976,0.00037341,-0.00526674 ,-0.08433250,0.05844041||-0.00000284,-0.00000407,0.00000370,0.01805910 ,0.00226106,-0.00529919,-0.01805384,-0.00224553,0.00529359,0.00000284, -0.00000521,-0.00000089,-0.00000143,-0.00000184,0.00000125,0.00000107, -0.00000321,0.00000091,-0.00000707,-0.00000317,0.00000556,-0.00001057, 0.00000917,-0.00000507,0.00000222,0.00000246,-0.00000273,0.00000424,-0 .00000093,-0.00000024,0.00000060,-0.00000392,0.00000320,0.00000674,-0. 00000647,0.00000183,-0.00000742,0.00000309,0.00000308,-0.00000007,-0.0 0000149,-0.00000134,0.00000039,0.00000017,0.00000063,0.00000324,-0.000 00316,0.00000083,0.00000242,0.00000644,-0.00000455,-0.00000023,-0.0000 0382,0.00000035,0.00000139,-0.00000122,0.00000120,-0.00000153,-0.00000 282,-0.00000029,-0.00000010,0.00000073,-0.00000037,0.00000084,0.000003 73,-0.00000148|||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:42:39 2018.