Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17304. 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 unfrozen Optimisation PM6 to transition state jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity gfprint integral =grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------------------------------------------------- Extension unfrozen Optimisation PM6 to transition state jjr115 -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08936 2.3719 0.53547 C -0.99402 1.46424 -0.25162 C 1.04139 1.04822 -0.97553 C 1.19121 2.11253 0.07669 H -1.52884 1.8731 -1.1033 H 1.0194 1.34475 -2.01919 C 1.38886 -0.35596 -0.69357 C -1.51631 0.23617 0.36985 O 0.98732 -1.34558 -1.2644 O -1.20739 -0.31465 1.40112 O 2.2953 -0.4211 0.33845 O -2.50612 -0.26122 -0.45473 C -3.087 -1.53915 -0.07986 H -2.37726 -2.33007 -0.34552 H -3.31129 -1.55856 0.99189 H -3.99361 -1.58102 -0.692 C 2.67188 -1.75155 0.79007 H 3.5747 -1.55825 1.37816 H 1.85729 -2.14487 1.40805 H 2.86748 -2.40749 -0.06466 H -0.43497 3.05752 1.28192 H 2.13426 2.52685 0.37223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5039 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3848 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4721 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5041 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4738 calculate D2E/DX2 analytically ! ! R9 R(4,22) 1.0716 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.211 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3751 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.2093 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.381 calculate D2E/DX2 analytically ! ! R14 R(11,17) 1.4546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4529 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0954 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 105.6543 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 123.8549 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 130.4904 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.6609 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7323 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 118.0721 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 118.7799 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 121.1226 calculate D2E/DX2 analytically ! ! A9 A(6,3,7) 116.6879 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 105.7946 calculate D2E/DX2 analytically ! ! A11 A(1,4,22) 130.5433 calculate D2E/DX2 analytically ! ! A12 A(3,4,22) 123.6532 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 127.609 calculate D2E/DX2 analytically ! ! A14 A(3,7,11) 110.1292 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 122.2513 calculate D2E/DX2 analytically ! ! A16 A(2,8,10) 130.4933 calculate D2E/DX2 analytically ! ! A17 A(2,8,12) 107.619 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 121.8877 calculate D2E/DX2 analytically ! ! A19 A(7,11,17) 116.551 calculate D2E/DX2 analytically ! ! A20 A(8,12,13) 116.6978 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 108.268 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 110.4854 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 102.7366 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 110.9314 calculate D2E/DX2 analytically ! ! A25 A(14,13,16) 111.9228 calculate D2E/DX2 analytically ! ! A26 A(15,13,16) 112.1446 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 102.6388 calculate D2E/DX2 analytically ! ! A28 A(11,17,19) 108.121 calculate D2E/DX2 analytically ! ! A29 A(11,17,20) 110.5967 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 111.937 calculate D2E/DX2 analytically ! ! A31 A(18,17,20) 112.1975 calculate D2E/DX2 analytically ! ! A32 A(19,17,20) 110.982 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -99.3164 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 102.2831 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,5) 80.4838 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,8) -77.9167 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2522 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,22) -179.1764 calculate D2E/DX2 analytically ! ! D7 D(21,1,4,3) 179.966 calculate D2E/DX2 analytically ! ! D8 D(21,1,4,22) 1.0417 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,10) -11.4899 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,12) 168.4697 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,10) -170.0159 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,12) 9.9437 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,1) 98.0195 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,22) -82.9626 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) -103.5085 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,22) 75.5095 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,9) 157.297 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,11) -23.8699 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,9) -43.8018 calculate D2E/DX2 analytically ! ! D20 D(6,3,7,11) 135.0313 calculate D2E/DX2 analytically ! ! D21 D(3,7,11,17) 176.2283 calculate D2E/DX2 analytically ! ! D22 D(9,7,11,17) -4.8647 calculate D2E/DX2 analytically ! ! D23 D(2,8,12,13) 175.2012 calculate D2E/DX2 analytically ! ! D24 D(10,8,12,13) -4.835 calculate D2E/DX2 analytically ! ! D25 D(7,11,17,18) 164.3914 calculate D2E/DX2 analytically ! ! D26 D(7,11,17,19) -77.1693 calculate D2E/DX2 analytically ! ! D27 D(7,11,17,20) 44.5309 calculate D2E/DX2 analytically ! ! D28 D(8,12,13,14) -76.3395 calculate D2E/DX2 analytically ! ! D29 D(8,12,13,15) 45.3242 calculate D2E/DX2 analytically ! ! D30 D(8,12,13,16) 165.1251 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089359 2.371903 0.535472 2 6 0 -0.994017 1.464239 -0.251624 3 6 0 1.041390 1.048217 -0.975526 4 6 0 1.191207 2.112534 0.076693 5 1 0 -1.528835 1.873098 -1.103297 6 1 0 1.019402 1.344753 -2.019191 7 6 0 1.388863 -0.355959 -0.693567 8 6 0 -1.516314 0.236173 0.369849 9 8 0 0.987319 -1.345583 -1.264401 10 8 0 -1.207385 -0.314651 1.401117 11 8 0 2.295301 -0.421103 0.338445 12 8 0 -2.506120 -0.261219 -0.454734 13 6 0 -3.086998 -1.539145 -0.079860 14 1 0 -2.377260 -2.330073 -0.345524 15 1 0 -3.311287 -1.558557 0.991892 16 1 0 -3.993605 -1.581024 -0.692001 17 6 0 2.671879 -1.751550 0.790065 18 1 0 3.574704 -1.558249 1.378164 19 1 0 1.857292 -2.144869 1.408054 20 1 0 2.867477 -2.407485 -0.064663 21 1 0 -0.434971 3.057522 1.281917 22 1 0 2.134261 2.526854 0.372230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503922 0.000000 3 C 2.305180 2.199998 0.000000 4 C 1.384774 2.302886 1.504121 0.000000 5 H 2.237512 1.085607 2.702371 2.974615 0.000000 6 H 2.968281 2.681870 1.085198 2.238690 2.758899 7 C 3.337201 3.030932 1.473753 2.593420 3.694528 8 C 2.573903 1.472131 3.001883 3.307165 2.202235 9 O 4.268311 3.584203 2.411773 3.714657 4.088630 10 O 3.035934 2.437525 3.544408 3.660406 3.340908 11 O 3.677813 3.836966 2.336175 2.776122 4.686789 12 O 3.708716 2.303240 3.817155 4.425759 2.435370 13 C 4.965961 3.664749 4.953811 5.626927 3.888277 14 H 5.302756 4.039676 4.847362 5.713929 4.354388 15 H 5.102711 4.006665 5.441673 5.881067 4.398091 16 H 5.689944 4.297102 5.687220 6.412140 4.263240 17 C 4.969116 4.986503 3.689783 4.199099 5.862499 18 H 5.438895 5.715318 4.330266 4.566129 6.631584 19 H 4.995206 4.889801 4.067302 4.510174 5.823813 20 H 5.652043 5.471411 4.013246 4.822907 6.223320 21 H 1.070841 2.280972 3.363480 2.233836 2.879001 22 H 2.234982 3.362212 2.279733 1.071613 4.002855 6 7 8 9 10 6 H 0.000000 7 C 2.187739 0.000000 8 C 3.655997 3.149846 0.000000 9 O 2.794395 1.210968 3.382440 0.000000 10 O 4.405759 3.336152 1.209280 3.603406 0.000000 11 O 3.210080 1.375108 3.867998 2.265965 3.661887 12 O 4.178035 3.903448 1.380960 3.746401 2.265778 13 C 5.379628 4.670107 2.412683 4.247430 2.688052 14 H 5.276630 4.266373 2.799751 3.624079 2.912265 15 H 6.020855 5.135993 2.613412 4.859447 2.478139 16 H 5.954145 5.520122 3.250646 5.019231 3.707811 17 C 4.495519 2.407274 4.654953 2.687635 4.181716 18 H 5.147719 3.242757 5.491367 3.704448 4.941198 19 H 4.962412 2.799363 4.257752 2.921939 3.569593 20 H 4.616801 2.605874 5.137641 2.470223 4.809674 21 H 3.993256 4.345200 3.156134 5.281475 3.461558 22 H 2.891223 3.162618 4.309747 4.357729 4.505481 11 12 13 14 15 11 O 0.000000 12 O 4.869121 0.000000 13 C 5.513088 1.452943 0.000000 14 H 5.093604 2.075738 1.095387 0.000000 15 H 5.758005 2.103356 1.095141 1.804529 0.000000 16 H 6.477467 2.002696 1.094718 1.814853 1.817019 17 C 1.454600 5.530125 5.828083 5.207500 5.989679 18 H 2.002745 6.482146 6.819419 6.244413 6.896817 19 H 2.075400 5.104653 5.198730 4.587022 5.218349 20 H 2.106085 5.799496 6.017476 5.252822 6.325671 21 H 4.521654 4.280147 5.478780 5.953758 5.446604 22 H 2.952546 5.476345 6.633120 6.667738 6.835829 16 17 18 19 20 16 H 0.000000 17 C 6.830394 0.000000 18 H 7.846362 1.094677 0.000000 19 H 6.241887 1.095519 1.815081 0.000000 20 H 6.939095 1.095020 1.817449 1.805086 0.000000 21 H 6.170603 5.746443 6.114908 5.686409 6.525775 22 H 7.453723 4.332247 4.446892 4.793187 5.007612 21 22 21 H 0.000000 22 H 2.776705 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 -0.089359 2.371903 0.535472 2 6 0 -0.994017 1.464239 -0.251624 3 6 0 1.041390 1.048217 -0.975526 4 6 0 1.191207 2.112534 0.076693 5 1 0 -1.528835 1.873098 -1.103297 6 1 0 1.019402 1.344753 -2.019191 7 6 0 1.388863 -0.355959 -0.693567 8 6 0 -1.516314 0.236173 0.369849 9 8 0 0.987319 -1.345583 -1.264401 10 8 0 -1.207385 -0.314651 1.401117 11 8 0 2.295301 -0.421103 0.338445 12 8 0 -2.506120 -0.261219 -0.454734 13 6 0 -3.086998 -1.539145 -0.079860 14 1 0 -2.377260 -2.330073 -0.345524 15 1 0 -3.311287 -1.558557 0.991892 16 1 0 -3.993605 -1.581024 -0.692001 17 6 0 2.671879 -1.751550 0.790065 18 1 0 3.574704 -1.558249 1.378164 19 1 0 1.857292 -2.144869 1.408054 20 1 0 2.867477 -2.407485 -0.064663 21 1 0 -0.434971 3.057522 1.281917 22 1 0 2.134261 2.526854 0.372230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2276025 0.7352179 0.5686927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.168863848852 4.482247220023 1.011895242856 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 -1.878419817110 2.767010943332 -0.475500637434 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.967941934028 1.980843064111 -1.843477164482 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.251055156419 3.992110695465 0.144928577337 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 -2.889079321050 3.539642541773 -2.084929362207 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 1.926390669904 2.541214895180 -3.815718188960 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 2.624570581194 -0.672665058201 -1.310651873780 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 -2.865418248301 0.446302590260 0.698913131549 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 1.865762277135 -2.542783346575 -2.389371801119 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 -2.281627107110 -0.594603952671 2.647727221158 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 4.337490150146 -0.795769481594 0.639568172072 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 -4.735880570162 -0.493631956652 -0.859322912284 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 -5.833581053675 -2.908562047976 -0.150913717945 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 -4.492370698488 -4.403199440389 -0.652945921312 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 -6.257425840525 -2.945245385886 1.874404044428 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 -7.546819998645 -2.987701784482 -1.307692562656 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 5.049119284884 -3.309949989200 1.493006288206 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 6.755211303026 -2.944664141765 2.604352337230 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 3.509772898264 -4.053215088426 2.660836251342 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 5.418745861626 -4.549487522658 -0.122195549903 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 -0.821975798280 5.777879401253 2.422471866118 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 4.033168992567 4.775061918440 0.703412569471 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 424.1752702185 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) = -0.141259766952 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9964 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=2.72D-01 Max=5.74D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=7.36D-02 Max=6.32D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.93D-02 Max=3.02D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=3.46D-03 Max=4.21D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=6.87D-04 Max=9.39D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.27D-04 Max=9.88D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=2.30D-05 Max=1.26D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 69 RMS=3.40D-06 Max=2.16D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 44 RMS=5.46D-07 Max=6.89D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 8 RMS=1.47D-07 Max=1.95D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.86D-08 Max=2.56D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=4.26D-09 Max=3.16D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 92.54 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 -- -1.18337 -1.18030 -1.12393 -1.12030 -1.07784 Alpha occ. eigenvalues -- -0.99004 -0.96417 -0.89568 -0.87395 -0.78369 Alpha occ. eigenvalues -- -0.76023 -0.70203 -0.66021 -0.64003 -0.63131 Alpha occ. eigenvalues -- -0.61837 -0.60852 -0.59720 -0.59055 -0.54456 Alpha occ. eigenvalues -- -0.53336 -0.53074 -0.52501 -0.51782 -0.49172 Alpha occ. eigenvalues -- -0.48021 -0.47525 -0.42158 -0.41622 -0.41490 Alpha occ. eigenvalues -- -0.40850 -0.38191 -0.36577 Alpha virt. eigenvalues -- -0.06583 0.00364 0.02606 0.03999 0.04709 Alpha virt. eigenvalues -- 0.04883 0.10685 0.10892 0.11752 0.12506 Alpha virt. eigenvalues -- 0.12836 0.13703 0.16250 0.16906 0.17518 Alpha virt. eigenvalues -- 0.18603 0.19377 0.19465 0.19533 0.19545 Alpha virt. eigenvalues -- 0.19697 0.20551 0.20822 0.21005 0.21079 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18337 -1.18030 -1.12393 -1.12030 -1.07784 1 1 C 1S 0.03088 0.03061 0.05222 -0.02767 0.43477 2 1PX -0.00573 -0.00919 0.01565 -0.00224 0.06831 3 1PY -0.02226 -0.01796 -0.01465 0.00661 -0.10011 4 1PZ -0.00682 -0.00233 -0.01213 0.00017 -0.11098 5 2 C 1S 0.07778 0.07884 0.02022 0.03236 0.37885 6 1PX -0.00315 -0.01902 0.02414 -0.04643 0.09914 7 1PY -0.05018 -0.05622 0.01327 -0.03116 0.03306 8 1PZ 0.03355 0.04753 0.01236 -0.02763 0.04279 9 3 C 1S 0.09976 -0.04430 0.06541 -0.00419 0.38523 10 1PX 0.00480 -0.01606 0.02893 0.00621 -0.02963 11 1PY -0.07959 0.06062 0.00358 -0.00445 0.06068 12 1PZ 0.00941 0.00704 0.05307 0.00335 0.09848 13 4 C 1S 0.02410 0.01292 0.07637 -0.01479 0.44124 14 1PX -0.01096 -0.01068 -0.01067 0.01022 -0.14763 15 1PY -0.01887 0.00353 -0.02348 -0.00202 -0.05981 16 1PZ -0.00511 0.00378 -0.00775 -0.00315 -0.03401 17 5 H 1S 0.01901 0.01700 0.00147 0.03100 0.14147 18 6 H 1S 0.03533 -0.01772 0.00754 -0.00343 0.14137 19 7 C 1S 0.40760 -0.29542 0.08282 0.01447 0.11969 20 1PX -0.04532 0.02538 0.21658 0.05231 -0.04426 21 1PY -0.19537 0.16019 0.11805 0.01908 0.15289 22 1PZ -0.06788 0.05653 0.26746 0.06094 -0.01437 23 8 C 1S 0.30488 0.39604 -0.01760 0.08370 0.10293 24 1PX 0.02441 0.01884 0.05515 -0.22216 0.03734 25 1PY -0.09651 -0.13373 0.01729 -0.03063 0.13117 26 1PZ 0.12765 0.17911 0.05820 -0.27700 -0.10741 27 9 O 1S 0.51210 -0.39361 -0.34619 -0.07568 -0.06118 28 1PX 0.09524 -0.07539 0.00520 0.00202 -0.01682 29 1PY 0.21426 -0.15940 -0.09626 -0.02280 0.03342 30 1PZ 0.13480 -0.10038 -0.00276 -0.00006 -0.00958 31 10 O 1S 0.38875 0.52364 0.06418 -0.32840 -0.14284 32 1PX -0.05558 -0.07897 0.00806 -0.02167 0.02496 33 1PY 0.08639 0.11425 0.01783 -0.07456 0.01787 34 1PZ -0.17609 -0.23167 -0.00900 0.05060 0.00936 35 11 O 1S 0.20768 -0.15691 0.73361 0.17700 -0.11927 36 1PX -0.07515 0.05225 -0.07693 -0.01531 -0.04285 37 1PY -0.06599 0.05406 -0.11337 -0.03150 0.09849 38 1PZ -0.08704 0.06400 -0.08235 -0.01763 -0.03822 39 12 O 1S 0.14484 0.19957 -0.17482 0.74525 -0.00208 40 1PX 0.05319 0.06717 -0.01452 0.06367 0.04591 41 1PY -0.01171 -0.01878 0.01774 -0.06591 0.06458 42 1PZ 0.07925 0.10801 -0.03326 0.13631 -0.00640 43 13 C 1S 0.05680 0.08000 -0.05801 0.23902 -0.06243 44 1PX 0.02843 0.03839 -0.01890 0.07806 -0.00534 45 1PY 0.03338 0.04677 -0.03500 0.14741 -0.01310 46 1PZ 0.00816 0.01077 0.00667 -0.02950 0.00217 47 14 H 1S 0.02413 0.03293 -0.02117 0.08590 -0.02428 48 15 H 1S 0.03044 0.04242 -0.02124 0.08618 -0.02660 49 16 H 1S 0.01333 0.01938 -0.01988 0.08241 -0.02514 50 17 C 1S 0.07981 -0.06330 0.22676 0.05836 -0.11959 51 1PX -0.03178 0.02374 -0.05285 -0.01272 0.01037 52 1PY 0.03771 -0.02944 0.14268 0.03538 -0.04071 53 1PZ -0.03838 0.02961 -0.06203 -0.01540 0.01540 54 18 H 1S 0.01911 -0.01568 0.07792 0.02032 -0.04757 55 19 H 1S 0.03320 -0.02554 0.08127 0.02070 -0.04479 56 20 H 1S 0.04237 -0.03332 0.08100 0.02105 -0.04668 57 21 H 1S 0.00834 0.01059 0.01420 -0.00978 0.12931 58 22 H 1S 0.00512 0.00238 0.02676 -0.00327 0.13228 6 7 8 9 10 O O O O O Eigenvalues -- -0.99004 -0.96417 -0.89568 -0.87395 -0.78369 1 1 C 1S -0.08893 0.29425 -0.19728 -0.21814 -0.28246 2 1PX 0.09748 0.08123 0.12090 -0.17936 0.19761 3 1PY 0.03030 0.00462 0.01680 -0.07722 -0.03251 4 1PZ 0.00907 -0.02936 -0.00767 -0.03392 -0.04686 5 2 C 1S -0.32922 -0.02294 -0.27126 0.28337 -0.11179 6 1PX 0.09350 0.11260 0.02848 -0.07388 -0.07519 7 1PY 0.06928 0.13630 -0.04387 -0.10084 -0.20795 8 1PZ -0.04475 0.02811 -0.07033 -0.01923 -0.04252 9 3 C 1S 0.27403 -0.10132 0.35866 0.21740 0.10250 10 1PX 0.08212 -0.05199 0.05803 -0.01610 0.02666 11 1PY -0.06431 0.15791 -0.00244 -0.13850 0.22353 12 1PZ 0.02828 0.02677 -0.02502 -0.08165 0.02842 13 4 C 1S 0.12617 0.23408 0.15120 -0.28489 0.30368 14 1PX 0.04868 -0.10511 0.08698 0.04460 0.16929 15 1PY -0.05728 0.06485 -0.07240 -0.10635 -0.02177 16 1PZ -0.04871 0.04947 -0.09632 -0.10241 -0.07652 17 5 H 1S -0.14186 -0.02297 -0.11034 0.13650 -0.06010 18 6 H 1S 0.10081 -0.03575 0.17645 0.12163 0.06999 19 7 C 1S 0.22800 -0.22814 0.07813 0.13545 -0.22837 20 1PX 0.03025 -0.05426 -0.07941 -0.05749 -0.02451 21 1PY 0.17775 -0.14467 0.15403 0.15139 -0.05112 22 1PZ 0.02993 -0.05948 -0.09748 -0.05461 -0.03322 23 8 C 1S -0.27672 -0.18698 -0.05981 0.14701 0.22044 24 1PX 0.00857 0.04249 -0.07455 0.10279 -0.03461 25 1PY -0.15834 -0.04351 -0.12955 0.15616 -0.00796 26 1PZ 0.15385 0.10945 0.00102 -0.04861 -0.07945 27 9 O 1S -0.12093 0.13973 -0.09441 -0.15075 0.22773 28 1PX 0.00377 -0.00984 -0.01531 -0.00994 -0.05698 29 1PY 0.05726 -0.05669 0.04930 0.07009 -0.11463 30 1PZ 0.00304 -0.01124 -0.02285 -0.00582 -0.07615 31 10 O 1S 0.14606 0.07521 0.07185 -0.12567 -0.18457 32 1PX -0.00469 0.00914 -0.01615 0.01999 -0.05409 33 1PY -0.05455 -0.02528 -0.04095 0.05409 0.02792 34 1PZ 0.04318 0.04148 0.00541 -0.03981 -0.12550 35 11 O 1S -0.01052 -0.05591 -0.20740 -0.14228 0.17862 36 1PX -0.12003 0.14613 0.06995 0.00754 0.13016 37 1PY 0.17415 -0.19460 -0.09950 -0.04120 -0.00292 38 1PZ -0.13874 0.17172 0.08051 0.01072 0.14734 39 12 O 1S 0.01332 -0.03018 0.14752 -0.24081 -0.22080 40 1PX -0.18361 -0.17072 0.06667 -0.02394 0.16855 41 1PY -0.24201 -0.21357 0.08342 -0.06048 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58 22 H 1S 0.83364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135283 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193738 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.195930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109667 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.816672 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817944 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 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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 0.845912 0.000000 0.000000 0.000000 20 H 0.000000 0.847289 0.000000 0.000000 21 H 0.000000 0.000000 0.833848 0.000000 22 H 0.000000 0.000000 0.000000 0.833639 Mulliken charges: 1 1 C -0.135283 2 C -0.193738 3 C -0.195930 4 C -0.109667 5 H 0.183328 6 H 0.182056 7 C 0.606734 8 C 0.604673 9 O -0.504748 10 O -0.493891 11 O -0.413331 12 O -0.430118 13 C -0.176637 14 H 0.152395 15 H 0.152138 16 H 0.155634 17 C -0.179104 18 H 0.156174 19 H 0.154088 20 H 0.152711 21 H 0.166152 22 H 0.166361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030870 2 C -0.010410 3 C -0.013874 4 C 0.056694 7 C 0.606734 8 C 0.604673 9 O -0.504748 10 O -0.493891 11 O -0.413331 12 O -0.430118 13 C 0.283531 17 C 0.283869 APT charges: 1 1 C -0.150827 2 C -0.354977 3 C -0.334462 4 C -0.130099 5 H 0.152022 6 H 0.152804 7 C 1.372681 8 C 1.383217 9 O -0.782178 10 O -0.747752 11 O -0.798585 12 O -0.827416 13 C -0.111698 14 H 0.129765 15 H 0.151274 16 H 0.158031 17 C -0.104600 18 H 0.156935 19 H 0.129448 20 H 0.153181 21 H 0.201486 22 H 0.201720 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050659 2 C -0.202955 3 C -0.181658 4 C 0.071621 7 C 1.372681 8 C 1.383217 9 O -0.782178 10 O -0.747752 11 O -0.798585 12 O -0.827416 13 C 0.327373 17 C 0.334964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2766 Y= 1.4105 Z= -0.3207 Tot= 1.4727 N-N= 4.241752702185D+02 E-N=-7.641444396930D+02 KE=-3.947005454024D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.183372 -0.982073 2 O -1.180303 -0.975850 3 O -1.123926 -0.922057 4 O -1.120296 -0.917754 5 O -1.077842 -1.058905 6 O -0.990040 -0.932936 7 O -0.964173 -0.912071 8 O -0.895680 -0.885254 9 O -0.873954 -0.853032 10 O -0.783688 -0.729454 11 O -0.760234 -0.688511 12 O -0.702027 -0.649987 13 O -0.660214 -0.565849 14 O -0.640035 -0.574062 15 O -0.631310 -0.540152 16 O -0.618368 -0.496524 17 O -0.608520 -0.509138 18 O -0.597200 -0.528652 19 O -0.590548 -0.524067 20 O -0.544559 -0.494955 21 O -0.533360 -0.480113 22 O -0.530738 -0.475569 23 O -0.525009 -0.463869 24 O -0.517819 -0.447414 25 O -0.491722 -0.448581 26 O -0.480209 -0.402440 27 O -0.475250 -0.408579 28 O -0.421583 -0.296810 29 O -0.416225 -0.282573 30 O -0.414896 -0.286507 31 O -0.408502 -0.261841 32 O -0.381914 -0.363144 33 O -0.365767 -0.376306 34 V -0.065829 -0.309726 35 V 0.003635 -0.293605 36 V 0.026064 -0.207993 37 V 0.039995 -0.211088 38 V 0.047086 -0.199181 39 V 0.048828 -0.195474 40 V 0.106848 -0.207363 41 V 0.108924 -0.182387 42 V 0.117517 -0.174297 43 V 0.125057 -0.150082 44 V 0.128357 -0.113476 45 V 0.137027 -0.167672 46 V 0.162498 -0.094576 47 V 0.169055 -0.067826 48 V 0.175184 -0.236607 49 V 0.186029 -0.257543 50 V 0.193766 -0.242765 51 V 0.194652 -0.250616 52 V 0.195326 -0.248582 53 V 0.195454 -0.236010 54 V 0.196968 -0.224170 55 V 0.205509 -0.256395 56 V 0.208222 -0.238706 57 V 0.210046 -0.271265 58 V 0.210794 -0.268342 Total kinetic energy from orbitals=-3.947005454024D+01 Exact polarizability: 128.683 -4.283 75.999 -4.431 5.746 72.941 Approx polarizability: 95.977 -2.768 56.210 -0.255 4.805 60.463 Calling FoFJK, ICntrl= 100127 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 0.041723704 -0.019118602 -0.026446676 2 6 0.068136014 -0.003514613 -0.013282157 3 6 -0.058324209 0.023041872 0.031613159 4 6 -0.051540337 -0.000407531 0.008121289 5 1 -0.000001633 -0.000005332 0.000003803 6 1 0.000001578 0.000001047 -0.000004057 7 6 0.000006231 0.000000765 -0.000023572 8 6 0.000026829 -0.000011695 0.000043009 9 8 -0.000000802 0.000005494 0.000005626 10 8 -0.000011818 0.000011752 -0.000024302 11 8 -0.000000721 -0.000016278 0.000004955 12 8 -0.000015472 -0.000014247 -0.000011724 13 6 -0.000006650 0.000012660 0.000000496 14 1 0.000005391 -0.000002911 -0.000002968 15 1 0.000000358 0.000001142 -0.000001410 16 1 -0.000000292 -0.000002621 0.000001549 17 6 -0.000000343 0.000015777 -0.000002286 18 1 0.000000519 -0.000002140 0.000001569 19 1 -0.000000485 0.000000503 0.000000385 20 1 -0.000001097 0.000000510 -0.000002742 21 1 -0.000005123 0.000006603 0.000002508 22 1 0.000008359 -0.000002155 0.000003546 ------------------------------------------------------------------- Cartesian Forces: Max 0.068136014 RMS 0.015221429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118983392 RMS 0.026342777 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09519 -0.00278 0.00004 0.00043 0.00045 Eigenvalues --- 0.00205 0.00209 0.00721 0.01463 0.01480 Eigenvalues --- 0.02504 0.04024 0.04752 0.05026 0.06003 Eigenvalues --- 0.06018 0.06041 0.06047 0.08466 0.08525 Eigenvalues --- 0.08699 0.09076 0.10847 0.11373 0.11446 Eigenvalues --- 0.11656 0.11859 0.13328 0.13772 0.13856 Eigenvalues --- 0.14109 0.14296 0.14371 0.14890 0.14907 Eigenvalues --- 0.17073 0.18187 0.21546 0.21786 0.25879 Eigenvalues --- 0.25890 0.26264 0.26279 0.26747 0.26865 Eigenvalues --- 0.27323 0.27668 0.27694 0.28017 0.35715 Eigenvalues --- 0.35940 0.37607 0.38958 0.45493 0.46232 Eigenvalues --- 0.50782 0.51135 0.61689 0.90958 0.91236 Eigenvectors required to have negative eigenvalues: A1 A10 A3 A11 A2 1 0.46996 0.46087 -0.24534 -0.24162 -0.22446 A12 D2 D15 D4 D16 1 -0.22002 -0.21881 0.18818 -0.17434 0.14403 RFO step: Lambda0=1.174996678D-01 Lambda=-8.26581792D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.12996609 RMS(Int)= 0.02326300 Iteration 2 RMS(Cart)= 0.06438903 RMS(Int)= 0.00357659 Iteration 3 RMS(Cart)= 0.00180225 RMS(Int)= 0.00340384 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00340384 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00340384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84200 -0.03191 0.00000 -0.10464 -0.10464 2.73736 R2 2.61684 -0.11898 0.00000 -0.09268 -0.09268 2.52417 R3 2.02360 0.00001 0.00000 0.03387 0.03387 2.05747 R4 2.05150 0.00000 0.00000 -0.00656 -0.00656 2.04494 R5 2.78192 0.00001 0.00000 -0.03347 -0.03347 2.74845 R6 2.84238 -0.03260 0.00000 -0.10639 -0.10639 2.73599 R7 2.05073 0.00000 0.00000 -0.00707 -0.00707 2.04365 R8 2.78499 -0.00001 0.00000 -0.02109 -0.02109 2.76390 R9 2.02505 0.00001 0.00000 0.03454 0.03454 2.05959 R10 2.28840 -0.00001 0.00000 0.00314 0.00314 2.29154 R11 2.59858 0.00000 0.00000 0.00352 0.00352 2.60209 R12 2.28521 -0.00003 0.00000 0.00559 0.00559 2.29080 R13 2.60964 0.00002 0.00000 0.01053 0.01053 2.62016 R14 2.74880 -0.00001 0.00000 -0.00052 -0.00052 2.74828 R15 2.74567 -0.00001 0.00000 -0.00244 -0.00244 2.74323 R16 2.06998 0.00001 0.00000 -0.00026 -0.00026 2.06972 R17 2.06952 0.00000 0.00000 0.00076 0.00076 2.07027 R18 2.06872 0.00000 0.00000 -0.00014 -0.00014 2.06858 R19 2.06864 0.00000 0.00000 -0.00027 -0.00027 2.06837 R20 2.07023 0.00000 0.00000 0.00090 0.00090 2.07114 R21 2.06929 0.00000 0.00000 -0.00002 -0.00002 2.06927 A1 1.84402 -0.11698 0.00000 0.12134 0.11918 1.96320 A2 2.16168 0.05849 0.00000 -0.05477 -0.05702 2.10466 A3 2.27749 0.05849 0.00000 -0.06699 -0.06906 2.20843 A4 2.07102 0.00000 0.00000 0.02244 0.01058 2.08160 A5 2.08972 0.00000 0.00000 0.03169 0.01992 2.10965 A6 2.06075 -0.00001 0.00000 0.03887 0.02714 2.08789 A7 2.07310 -0.00001 0.00000 0.02569 0.01389 2.08699 A8 2.11399 0.00003 0.00000 0.02792 0.01619 2.13018 A9 2.03659 -0.00001 0.00000 0.03763 0.02593 2.06251 A10 1.84646 -0.11785 0.00000 0.11464 0.10887 1.95533 A11 2.27841 0.05892 0.00000 -0.06631 -0.07183 2.20658 A12 2.15816 0.05892 0.00000 -0.05168 -0.05776 2.10040 A13 2.22720 0.00000 0.00000 -0.00745 -0.00749 2.21971 A14 1.92212 0.00000 0.00000 0.00739 0.00734 1.92946 A15 2.13369 0.00000 0.00000 0.00038 0.00033 2.13402 A16 2.27754 0.00001 0.00000 0.00671 0.00669 2.28422 A17 1.87831 -0.00001 0.00000 0.00455 0.00453 1.88284 A18 2.12734 0.00000 0.00000 -0.01126 -0.01128 2.11606 A19 2.03420 0.00000 0.00000 -0.00326 -0.00326 2.03094 A20 2.03676 0.00000 0.00000 -0.00532 -0.00532 2.03144 A21 1.88963 0.00000 0.00000 0.00304 0.00304 1.89267 A22 1.92833 0.00000 0.00000 -0.00019 -0.00019 1.92815 A23 1.79309 0.00001 0.00000 0.00091 0.00091 1.79400 A24 1.93612 0.00000 0.00000 -0.00342 -0.00342 1.93270 A25 1.95342 0.00000 0.00000 0.00130 0.00130 1.95472 A26 1.95729 0.00000 0.00000 -0.00113 -0.00113 1.95616 A27 1.79138 0.00000 0.00000 0.00019 0.00019 1.79157 A28 1.88707 0.00000 0.00000 -0.00081 -0.00081 1.88626 A29 1.93028 0.00000 0.00000 0.00020 0.00020 1.93047 A30 1.95367 0.00000 0.00000 0.00076 0.00076 1.95443 A31 1.95822 0.00000 0.00000 0.00057 0.00057 1.95879 A32 1.93700 0.00000 0.00000 -0.00087 -0.00087 1.93613 D1 -1.73340 -0.00012 0.00000 0.04000 0.04011 -1.69329 D2 1.78518 -0.00012 0.00000 -0.24085 -0.23993 1.54524 D3 1.40471 0.00012 0.00000 -0.07352 -0.07443 1.33028 D4 -1.35990 0.00012 0.00000 -0.35437 -0.35447 -1.71438 D5 -0.00440 0.00029 0.00000 -0.01912 -0.01730 -0.02170 D6 -3.12722 0.00057 0.00000 0.18409 0.18347 -2.94375 D7 3.14100 0.00007 0.00000 0.10476 0.10538 -3.03680 D8 0.01818 0.00035 0.00000 0.30797 0.30615 0.32433 D9 -0.20054 0.00000 0.00000 0.15248 0.15335 -0.04718 D10 2.94035 0.00000 0.00000 0.16529 0.16620 3.10656 D11 -2.96734 0.00000 0.00000 -0.12324 -0.12415 -3.09149 D12 0.17355 0.00000 0.00000 -0.11043 -0.11130 0.06225 D13 1.71076 0.00003 0.00000 -0.13407 -0.13312 1.57764 D14 -1.44797 -0.00003 0.00000 -0.31996 -0.32045 -1.76842 D15 -1.80656 0.00003 0.00000 0.15061 0.15110 -1.65547 D16 1.31789 -0.00003 0.00000 -0.03529 -0.03623 1.28166 D17 2.74535 0.00000 0.00000 -0.15274 -0.15341 2.59194 D18 -0.41661 0.00000 0.00000 -0.13497 -0.13567 -0.55228 D19 -0.76449 0.00000 0.00000 0.12385 0.12455 -0.63993 D20 2.35674 0.00000 0.00000 0.14162 0.14229 2.49903 D21 3.07576 0.00000 0.00000 -0.00885 -0.00888 3.06688 D22 -0.08491 0.00000 0.00000 0.00768 0.00772 -0.07719 D23 3.05784 0.00000 0.00000 0.01010 0.01015 3.06799 D24 -0.08439 0.00000 0.00000 0.02157 0.02152 -0.06287 D25 2.86917 0.00000 0.00000 0.00204 0.00204 2.87121 D26 -1.34686 0.00000 0.00000 0.00264 0.00264 -1.34421 D27 0.77721 0.00000 0.00000 0.00117 0.00117 0.77838 D28 -1.33237 0.00000 0.00000 0.00475 0.00476 -1.32762 D29 0.79106 0.00000 0.00000 0.00238 0.00238 0.79344 D30 2.88198 0.00000 0.00000 0.00148 0.00148 2.88346 Item Value Threshold Converged? Maximum Force 0.118983 0.000450 NO RMS Force 0.026343 0.000300 NO Maximum Displacement 0.515493 0.001800 NO RMS Displacement 0.158299 0.001200 NO Predicted change in Energy= 2.433213D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070759 2.373771 0.474842 2 6 0 -1.102268 1.575026 -0.154669 3 6 0 1.115667 1.074788 -1.020594 4 6 0 1.145735 2.111681 -0.010573 5 1 0 -1.675418 1.997861 -0.969366 6 1 0 0.985774 1.345299 -2.059582 7 6 0 1.367842 -0.329545 -0.698979 8 6 0 -1.456220 0.265394 0.369656 9 8 0 0.892436 -1.302932 -1.243937 10 8 0 -0.993154 -0.371905 1.291039 11 8 0 2.256814 -0.433673 0.347408 12 8 0 -2.493843 -0.235654 -0.401549 13 6 0 -2.931901 -1.585357 -0.095437 14 1 0 -2.196929 -2.288623 -0.501402 15 1 0 -3.038500 -1.717450 0.986875 16 1 0 -3.893242 -1.651732 -0.614727 17 6 0 2.524479 -1.776991 0.836195 18 1 0 3.431650 -1.638650 1.432774 19 1 0 1.673188 -2.091085 1.450897 20 1 0 2.679477 -2.467434 0.000543 21 1 0 -0.333070 3.167506 1.172402 22 1 0 2.095185 2.445531 0.407695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448547 0.000000 3 C 2.308959 2.432962 0.000000 4 C 1.335731 2.315660 1.447824 0.000000 5 H 2.191341 1.082138 2.940212 2.981802 0.000000 6 H 2.932119 2.835734 1.081455 2.193482 2.948957 7 C 3.279534 3.166245 1.462593 2.546138 3.840749 8 C 2.525039 1.454419 3.033565 3.213024 2.200561 9 O 4.171341 3.667150 2.398597 3.639358 4.191001 10 O 3.009274 2.427451 3.447274 3.526648 3.345251 11 O 3.649052 3.945933 2.334331 2.800264 4.807151 12 O 3.667219 2.296953 3.889606 4.348491 2.445572 13 C 4.917931 3.652271 4.931034 5.504763 3.896403 14 H 5.216471 4.030668 4.749251 5.547702 4.343375 15 H 5.080134 3.986542 5.392924 5.758904 4.414568 16 H 5.657138 4.291056 5.717326 6.318194 4.285329 17 C 4.908632 5.036976 3.683077 4.211855 5.928633 18 H 5.411472 5.779628 4.329611 4.623164 6.713913 19 H 4.891726 4.870459 4.054855 4.480776 5.812944 20 H 5.588025 5.537794 4.004442 4.829160 6.312265 21 H 1.088767 2.211058 3.359694 2.168194 2.785164 22 H 2.168172 3.361210 2.208710 1.089889 4.039078 6 7 8 9 10 6 H 0.000000 7 C 2.191419 0.000000 8 C 3.609810 3.077541 0.000000 9 O 2.772565 1.212630 3.252616 0.000000 10 O 4.253423 3.088085 1.212240 3.293685 0.000000 11 O 3.251751 1.376968 3.778334 2.269255 3.384753 12 O 4.166080 3.874259 1.386531 3.649052 2.266160 13 C 5.272076 4.519858 2.412307 4.003044 2.674607 14 H 5.075718 4.072421 2.798284 3.326727 2.887165 15 H 5.903907 4.917747 2.610793 4.538788 2.467072 16 H 5.905472 5.425336 3.253223 4.839450 3.698704 17 C 4.527895 2.406173 4.498328 2.686121 3.815087 18 H 5.204114 3.243059 5.352277 3.704739 4.604739 19 H 4.960317 2.796110 4.063898 2.914256 3.176557 20 H 4.652921 2.603899 4.970772 2.469476 4.420954 21 H 3.937704 4.315616 3.213739 5.227368 3.602390 22 H 2.920404 3.074866 4.167363 4.269130 4.272713 11 12 13 14 15 11 O 0.000000 12 O 4.813407 0.000000 13 C 5.333409 1.451654 0.000000 14 H 4.898688 2.076731 1.095251 0.000000 15 H 5.486106 2.102401 1.095542 1.802623 0.000000 16 H 6.342914 2.002259 1.094643 1.815475 1.816599 17 C 1.454325 5.393633 5.538659 4.933824 5.565338 18 H 2.002555 6.359607 6.544696 5.987019 6.485975 19 H 2.074928 4.923244 4.884030 4.339159 4.749202 20 H 2.105977 5.648518 5.681094 4.905431 5.850691 21 H 4.511830 4.327558 5.563366 6.003743 5.587179 22 H 2.884367 5.376132 6.463187 6.454526 6.634800 16 17 18 19 20 16 H 0.000000 17 C 6.580882 0.000000 18 H 7.605686 1.094533 0.000000 19 H 5.953568 1.095998 1.815823 0.000000 20 H 6.651658 1.095011 1.817671 1.804933 0.000000 21 H 6.252496 5.720724 6.110651 5.635194 6.496248 22 H 7.327630 4.265864 4.417857 4.674103 4.964312 21 22 21 H 0.000000 22 H 2.646214 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 -0.078237 2.351579 0.551693 2 6 0 -1.113850 1.569103 -0.091368 3 6 0 1.096834 1.100695 -0.992907 4 6 0 1.134149 2.107252 0.047114 5 1 0 -1.695824 2.014382 -0.887643 6 1 0 0.956299 1.401554 -2.022119 7 6 0 1.355444 -0.311881 -0.715543 8 6 0 -1.459610 0.243555 0.397209 9 8 0 0.877138 -1.269943 -1.284587 10 8 0 -0.986176 -0.419552 1.294803 11 8 0 2.254696 -0.444623 0.318753 12 8 0 -2.503411 -0.237169 -0.378582 13 6 0 -2.935279 -1.596523 -0.108499 14 1 0 -2.202572 -2.285473 -0.542162 15 1 0 -3.031137 -1.760943 0.970385 16 1 0 -3.901413 -1.650035 -0.620323 17 6 0 2.530259 -1.801127 0.764871 18 1 0 3.442799 -1.678118 1.356600 19 1 0 1.685678 -2.135588 1.378083 20 1 0 2.678853 -2.466064 -0.092349 21 1 0 -0.335715 3.123572 1.274981 22 1 0 2.086782 2.431085 0.466019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199944 0.7871893 0.5901021 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7580261872 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 unfrozen Optimisation PM6 to transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.014609 -0.007769 -0.001287 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) = -0.116039959833 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9971 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=3.41D-01 Max=8.28D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.06D-01 Max=1.10D+00 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=3.48D-02 Max=4.60D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=6.35D-03 Max=8.34D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=1.40D-03 Max=8.97D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=2.35D-04 Max=2.16D-03 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=3.41D-05 Max=3.68D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 69 RMS=5.45D-06 Max=7.23D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 49 RMS=1.55D-06 Max=2.27D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 19 RMS=3.76D-07 Max=4.69D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=6.30D-08 Max=7.30D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 1 RMS=9.66D-09 Max=1.10D-07 NDo= 69 LinEq1: Iter= 12 NonCon= 0 RMS=1.41D-09 Max=1.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 110.64 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. Calling FoFJK, ICntrl= 100127 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 -0.000250582 0.025364599 0.004102061 2 6 0.036149997 -0.017520516 -0.028224957 3 6 -0.049743267 0.003103652 0.003707080 4 6 0.016612525 -0.002357834 0.022908241 5 1 -0.006806820 0.002104129 0.001984599 6 1 -0.001262155 -0.000780416 -0.003081542 7 6 0.009337913 -0.006679753 0.000245465 8 6 -0.003408479 -0.006621216 -0.000162833 9 8 0.000704284 0.000738392 -0.000504232 10 8 -0.001227744 0.000849548 0.001462444 11 8 -0.000045502 -0.000171170 -0.001536082 12 8 0.000485549 0.001038943 0.000856449 13 6 -0.000359552 -0.000375277 0.000290125 14 1 0.000300286 0.000039816 -0.000181330 15 1 0.000000162 0.000043395 -0.000098604 16 1 0.000101297 0.000053549 -0.000052778 17 6 -0.000087660 -0.000231676 0.000370253 18 1 -0.000035062 0.000028628 -0.000000459 19 1 -0.000204439 0.000053464 0.000060816 20 1 -0.000010373 0.000073220 0.000021772 21 1 -0.000464817 -0.001296352 0.000803595 22 1 0.000214440 0.002542874 -0.002970081 ------------------------------------------------------------------- Cartesian Forces: Max 0.049743267 RMS 0.010043300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068709230 RMS 0.013583936 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.15776 -0.00750 0.00052 0.00060 0.00300 Eigenvalues --- 0.00393 0.00976 0.01118 0.01385 0.01440 Eigenvalues --- 0.02216 0.02907 0.04706 0.05030 0.05995 Eigenvalues --- 0.06020 0.06037 0.06051 0.07192 0.09258 Eigenvalues --- 0.09358 0.09638 0.09765 0.10729 0.11334 Eigenvalues --- 0.11386 0.12700 0.13191 0.13773 0.14074 Eigenvalues --- 0.14221 0.14283 0.14857 0.14907 0.16451 Eigenvalues --- 0.16835 0.18731 0.21673 0.22008 0.25882 Eigenvalues --- 0.25894 0.26269 0.26302 0.27000 0.27183 Eigenvalues --- 0.27626 0.27659 0.27698 0.27786 0.35810 Eigenvalues --- 0.36631 0.40068 0.42356 0.50054 0.50553 Eigenvalues --- 0.52258 0.52678 0.76316 0.90068 0.90367 Eigenvectors required to have negative eigenvalues: A1 A10 D2 A2 D4 1 -0.48078 -0.45993 0.31864 0.24056 0.23635 A12 A11 A3 D1 D14 1 0.23251 0.23146 0.22900 0.18070 0.15695 RFO step: Lambda0=4.933749480D-02 Lambda=-5.16721205D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20304766 RMS(Int)= 0.04422858 Iteration 2 RMS(Cart)= 0.12490313 RMS(Int)= 0.00397020 Iteration 3 RMS(Cart)= 0.00593090 RMS(Int)= 0.00055147 Iteration 4 RMS(Cart)= 0.00002051 RMS(Int)= 0.00055144 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73736 0.00376 0.00000 -0.04717 -0.04717 2.69019 R2 2.52417 -0.02859 0.00000 0.03156 0.03156 2.55572 R3 2.05747 -0.00032 0.00000 0.01103 0.01103 2.06851 R4 2.04494 0.00293 0.00000 0.01148 0.01148 2.05642 R5 2.74845 0.00624 0.00000 -0.00573 -0.00573 2.74273 R6 2.73599 0.00413 0.00000 -0.05108 -0.05108 2.68491 R7 2.04365 0.00292 0.00000 0.00917 0.00917 2.05282 R8 2.76390 0.00731 0.00000 0.02020 0.02020 2.78410 R9 2.05959 -0.00017 0.00000 0.01293 0.01293 2.07252 R10 2.29154 -0.00064 0.00000 -0.00325 -0.00325 2.28829 R11 2.60209 -0.00105 0.00000 -0.00507 -0.00507 2.59703 R12 2.29080 0.00020 0.00000 0.00496 0.00496 2.29576 R13 2.62016 -0.00114 0.00000 0.00356 0.00356 2.62372 R14 2.74828 0.00016 0.00000 0.00081 0.00081 2.74909 R15 2.74323 0.00020 0.00000 0.00015 0.00015 2.74337 R16 2.06972 0.00024 0.00000 0.00033 0.00033 2.07006 R17 2.07027 -0.00010 0.00000 0.00018 0.00018 2.07045 R18 2.06858 -0.00007 0.00000 -0.00095 -0.00095 2.06762 R19 2.06837 -0.00003 0.00000 -0.00041 -0.00041 2.06796 R20 2.07114 0.00018 0.00000 -0.00013 -0.00013 2.07101 R21 2.06927 -0.00006 0.00000 0.00010 0.00010 2.06937 A1 1.96320 -0.06871 0.00000 0.04794 0.04613 2.00932 A2 2.10466 0.03340 0.00000 -0.02031 -0.02213 2.08253 A3 2.20843 0.03505 0.00000 -0.01538 -0.01720 2.19123 A4 2.08160 0.00063 0.00000 0.00697 0.00636 2.08796 A5 2.10965 0.00227 0.00000 0.01641 0.01579 2.12544 A6 2.08789 -0.00325 0.00000 -0.01791 -0.01853 2.06936 A7 2.08699 0.00029 0.00000 0.02065 0.02025 2.10724 A8 2.13018 0.00252 0.00000 0.00773 0.00731 2.13749 A9 2.06251 -0.00316 0.00000 -0.02421 -0.02463 2.03788 A10 1.95533 -0.06826 0.00000 0.04076 0.03879 1.99412 A11 2.20658 0.03570 0.00000 -0.00529 -0.00725 2.19934 A12 2.10040 0.03285 0.00000 -0.01345 -0.01543 2.08497 A13 2.21971 -0.00082 0.00000 -0.03484 -0.03493 2.18478 A14 1.92946 0.00074 0.00000 0.02560 0.02551 1.95497 A15 2.13402 0.00007 0.00000 0.00930 0.00921 2.14322 A16 2.28422 0.00006 0.00000 0.00040 0.00004 2.28426 A17 1.88284 -0.00032 0.00000 0.00657 0.00621 1.88905 A18 2.11606 0.00028 0.00000 -0.00645 -0.00680 2.10926 A19 2.03094 0.00011 0.00000 -0.00124 -0.00124 2.02970 A20 2.03144 -0.00002 0.00000 -0.00592 -0.00592 2.02552 A21 1.89267 -0.00041 0.00000 -0.00001 -0.00002 1.89266 A22 1.92815 0.00007 0.00000 -0.00003 -0.00003 1.92812 A23 1.79400 -0.00006 0.00000 0.00087 0.00087 1.79488 A24 1.93270 0.00016 0.00000 -0.00313 -0.00313 1.92957 A25 1.95472 0.00010 0.00000 0.00260 0.00259 1.95732 A26 1.95616 0.00011 0.00000 0.00001 0.00001 1.95618 A27 1.79157 0.00000 0.00000 0.00079 0.00079 1.79236 A28 1.88626 -0.00020 0.00000 0.00047 0.00047 1.88673 A29 1.93047 -0.00002 0.00000 -0.00093 -0.00093 1.92955 A30 1.95443 0.00007 0.00000 0.00166 0.00166 1.95608 A31 1.95879 0.00006 0.00000 0.00040 0.00040 1.95919 A32 1.93613 0.00008 0.00000 -0.00218 -0.00218 1.93395 D1 -1.69329 -0.00295 0.00000 -0.36814 -0.36792 -2.06120 D2 1.54524 0.00138 0.00000 -0.43248 -0.43272 1.11252 D3 1.33028 -0.00309 0.00000 -0.26465 -0.26441 1.06586 D4 -1.71438 0.00124 0.00000 -0.32899 -0.32922 -2.04360 D5 -0.02170 0.00084 0.00000 0.10903 0.10916 0.08746 D6 -2.94375 -0.00301 0.00000 -0.00424 -0.00436 -2.94812 D7 -3.03680 0.00178 0.00000 -0.00189 -0.00176 -3.03857 D8 0.32433 -0.00207 0.00000 -0.11516 -0.11529 0.20904 D9 -0.04718 -0.00069 0.00000 0.08790 0.08770 0.04051 D10 3.10656 -0.00210 0.00000 0.03751 0.03725 -3.13938 D11 -3.09149 0.00344 0.00000 0.02196 0.02221 -3.06928 D12 0.06225 0.00203 0.00000 -0.02843 -0.02823 0.03402 D13 1.57764 -0.00550 0.00000 -0.39743 -0.39772 1.17992 D14 -1.76842 -0.00045 0.00000 -0.29134 -0.29172 -2.06014 D15 -1.65547 -0.01015 0.00000 -0.34432 -0.34395 -1.99941 D16 1.28166 -0.00511 0.00000 -0.23823 -0.23794 1.04371 D17 2.59194 0.00258 0.00000 -0.04985 -0.04939 2.54255 D18 -0.55228 0.00225 0.00000 -0.02538 -0.02517 -0.57745 D19 -0.63993 -0.00185 0.00000 0.00477 0.00456 -0.63538 D20 2.49903 -0.00217 0.00000 0.02924 0.02878 2.52781 D21 3.06688 -0.00058 0.00000 -0.02389 -0.02414 3.04274 D22 -0.07719 -0.00088 0.00000 -0.00091 -0.00066 -0.07785 D23 3.06799 0.00028 0.00000 0.04459 0.04452 3.11250 D24 -0.06287 -0.00096 0.00000 -0.00002 0.00005 -0.06282 D25 2.87121 0.00006 0.00000 0.00035 0.00035 2.87157 D26 -1.34421 0.00005 0.00000 0.00284 0.00284 -1.34138 D27 0.77838 0.00000 0.00000 -0.00012 -0.00012 0.77826 D28 -1.32762 0.00003 0.00000 0.00483 0.00483 -1.32278 D29 0.79344 0.00001 0.00000 0.00094 0.00094 0.79438 D30 2.88346 0.00014 0.00000 0.00143 0.00143 2.88489 Item Value Threshold Converged? Maximum Force 0.068709 0.000450 NO RMS Force 0.013584 0.000300 NO Maximum Displacement 0.962909 0.001800 NO RMS Displacement 0.308188 0.001200 NO Predicted change in Energy=-1.419980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160081 2.434553 0.400982 2 6 0 -1.274616 1.722615 -0.125848 3 6 0 1.000760 0.869591 -0.875641 4 6 0 1.051264 1.945513 0.050908 5 1 0 -1.968974 2.228226 -0.794001 6 1 0 0.663527 1.030663 -1.895636 7 6 0 1.439079 -0.493675 -0.529316 8 6 0 -1.538798 0.341563 0.233917 9 8 0 0.940541 -1.514426 -0.948631 10 8 0 -0.962580 -0.404643 1.000108 11 8 0 2.483613 -0.487599 0.363756 12 8 0 -2.682015 -0.071150 -0.437212 13 6 0 -3.081914 -1.450750 -0.226721 14 1 0 -2.414496 -2.097346 -0.806744 15 1 0 -3.034686 -1.705259 0.837899 16 1 0 -4.107119 -1.467679 -0.608569 17 6 0 2.907470 -1.784492 0.868460 18 1 0 3.886182 -1.564242 1.305660 19 1 0 2.182737 -2.109439 1.623600 20 1 0 2.971958 -2.512170 0.052680 21 1 0 -0.334042 3.315741 1.026608 22 1 0 2.015134 2.240229 0.483250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423585 0.000000 3 C 2.329469 2.543065 0.000000 4 C 1.352431 2.343213 1.420793 0.000000 5 H 2.177763 1.088211 3.266784 3.148911 0.000000 6 H 2.814905 2.714286 1.086306 2.185481 3.094805 7 C 3.463709 3.526878 1.473281 2.537065 4.369625 8 C 2.511847 1.451389 2.821221 3.051978 2.191156 9 O 4.315931 4.007784 2.385895 3.603127 4.743061 10 O 3.010646 2.427009 2.999469 3.237249 3.341206 11 O 3.940746 4.387374 2.361551 2.840693 5.342438 12 O 3.652569 2.301154 3.826231 4.271132 2.433691 13 C 4.901703 3.653320 4.740603 5.356757 3.885268 14 H 5.203757 4.044137 4.524537 5.393679 4.348473 15 H 5.058882 3.972024 5.084378 5.535565 4.389890 16 H 5.641429 4.293492 5.623575 6.220428 4.273847 17 C 5.237246 5.547819 3.704266 4.245802 6.530344 18 H 5.760298 6.283827 4.359733 4.682898 7.285207 19 H 5.256563 5.449633 4.064222 4.494021 6.472777 20 H 5.865240 5.999889 4.022898 4.853865 6.899350 21 H 1.094606 2.179652 3.374003 2.179125 2.677743 22 H 2.185427 3.385466 2.180410 1.096732 4.183854 6 7 8 9 10 6 H 0.000000 7 C 2.189044 0.000000 8 C 3.140078 3.185576 0.000000 9 O 2.729658 1.210908 3.315152 0.000000 10 O 3.617963 2.848689 1.214866 2.941270 0.000000 11 O 3.274552 1.374288 4.109034 2.271080 3.505434 12 O 3.812301 4.143721 1.388413 3.932875 2.265737 13 C 4.792809 4.631084 2.409519 4.087219 2.662898 14 H 4.521542 4.183152 2.792507 3.408254 2.870194 15 H 5.351098 4.832368 2.606138 4.362400 2.451844 16 H 5.536905 5.631632 3.252601 5.059318 3.688634 17 C 4.538789 2.403364 4.969109 2.691387 4.110790 18 H 5.231380 3.240612 5.849028 3.709597 4.994849 19 H 4.955125 2.792628 4.667810 2.917785 3.631541 20 H 4.655798 2.600531 5.340745 2.474828 4.562880 21 H 3.841384 4.480681 3.305379 5.371838 3.773198 22 H 2.991487 2.971761 4.037020 4.159624 4.016126 11 12 13 14 15 11 O 0.000000 12 O 5.243920 0.000000 13 C 5.679033 1.451731 0.000000 14 H 5.287043 2.076919 1.095427 0.000000 15 H 5.670902 2.102522 1.095637 1.800894 0.000000 16 H 6.733775 2.002644 1.094139 1.816790 1.816267 17 C 1.454755 5.990214 6.097830 5.588157 5.942762 18 H 2.003382 6.957595 7.135505 6.666707 6.938090 19 H 2.075596 5.662807 5.619085 5.200122 5.291710 20 H 2.105738 6.177863 6.152565 5.470336 6.111256 21 H 4.779535 4.373417 5.642789 6.082021 5.704343 22 H 2.770343 5.315349 6.333032 6.332477 6.418203 16 17 18 19 20 16 H 0.000000 17 C 7.175405 0.000000 18 H 8.219882 1.094318 0.000000 19 H 6.704978 1.095931 1.816603 0.000000 20 H 7.186206 1.095066 1.817782 1.803566 0.000000 21 H 6.308013 6.045229 6.457739 6.010254 6.770725 22 H 7.240348 4.140415 4.318701 4.499789 4.866847 21 22 21 H 0.000000 22 H 2.640188 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 -0.527859 2.393324 0.400805 2 6 0 -1.545905 1.502288 -0.042173 3 6 0 0.780415 1.015307 -0.946753 4 6 0 0.719655 2.100429 -0.031617 5 1 0 -2.357476 1.878140 -0.662085 6 1 0 0.351953 1.102994 -1.941132 7 6 0 1.456775 -0.253469 -0.625348 8 6 0 -1.557244 0.102836 0.342448 9 8 0 1.102572 -1.348066 -1.003100 10 8 0 -0.816196 -0.527869 1.069743 11 8 0 2.545618 -0.064197 0.191514 12 8 0 -2.661989 -0.499947 -0.243966 13 6 0 -2.817460 -1.922329 0.001356 14 1 0 -2.095691 -2.462253 -0.621134 15 1 0 -2.656239 -2.148271 1.061251 16 1 0 -3.850235 -2.110753 -0.306884 17 6 0 3.207914 -1.267198 0.671582 18 1 0 4.165783 -0.884733 1.037285 19 1 0 2.599310 -1.692309 1.477775 20 1 0 3.333058 -1.988303 -0.142982 21 1 0 -0.798771 3.245106 1.032657 22 1 0 1.650508 2.553898 0.329909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3353688 0.7142888 0.5346561 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 424.9616483806 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 unfrozen Optimisation PM6 to transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996542 0.026471 -0.018814 -0.076482 Ang= 9.53 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) = -0.131289641571 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9967 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=2.93D-01 Max=6.62D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=7.78D-02 Max=7.74D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=2.52D-02 Max=3.31D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=4.04D-03 Max=3.37D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=8.39D-04 Max=9.56D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-04 Max=1.28D-03 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=3.12D-05 Max=3.06D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 69 RMS=5.29D-06 Max=6.52D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 50 RMS=1.52D-06 Max=2.32D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 12 RMS=2.94D-07 Max=2.68D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=4.50D-08 Max=3.95D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=6.56D-09 Max=4.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 108.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.044722520 0.020830994 -0.004273080 2 6 0.022661903 0.007058564 -0.002828858 3 6 -0.008008049 0.016509098 0.007925490 4 6 0.040273884 -0.033725162 -0.002400635 5 1 -0.009056372 0.002994773 0.010606786 6 1 -0.010099650 -0.003592822 0.001715711 7 6 0.009426887 -0.000570700 -0.004771869 8 6 0.001312812 -0.011387088 -0.006141109 9 8 0.002242791 0.000055817 -0.000605727 10 8 -0.004040659 0.002273657 0.002401908 11 8 0.000895872 0.000277283 -0.000494752 12 8 0.001600282 0.000901416 0.000840585 13 6 -0.000564781 -0.000471027 0.000183116 14 1 0.000210226 0.000055411 0.000016268 15 1 0.000003558 -0.000003312 -0.000031393 16 1 0.000056015 0.000035920 -0.000073462 17 6 -0.000168195 0.000059631 0.000551080 18 1 -0.000015114 -0.000027764 -0.000030584 19 1 0.000017647 -0.000035155 -0.000119216 20 1 0.000018930 0.000025527 -0.000030480 21 1 0.000969276 0.004493694 -0.008743060 22 1 -0.003014744 -0.005758756 0.006303280 ------------------------------------------------------------------- Cartesian Forces: Max 0.044722520 RMS 0.010305290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035879864 RMS 0.005829622 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.12402 0.00026 0.00040 0.00080 0.00309 Eigenvalues --- 0.01251 0.01388 0.01522 0.01637 0.02219 Eigenvalues --- 0.02492 0.02735 0.04078 0.04843 0.05121 Eigenvalues --- 0.06004 0.06026 0.06045 0.06049 0.09376 Eigenvalues --- 0.09473 0.09781 0.10060 0.11336 0.11395 Eigenvalues --- 0.11544 0.12303 0.13344 0.14142 0.14274 Eigenvalues --- 0.14351 0.14914 0.14956 0.15007 0.16634 Eigenvalues --- 0.17929 0.18667 0.21628 0.22137 0.25873 Eigenvalues --- 0.25885 0.26279 0.26325 0.26625 0.26903 Eigenvalues --- 0.27468 0.27676 0.27702 0.27895 0.36045 Eigenvalues --- 0.36618 0.39547 0.41268 0.48293 0.50754 Eigenvalues --- 0.51149 0.54822 0.71828 0.89034 0.90836 Eigenvectors required to have negative eigenvalues: A10 A1 D2 D4 D14 1 0.38799 0.37704 -0.33654 -0.29181 -0.23683 D1 A11 A3 D3 R2 1 -0.23432 -0.22293 -0.22211 -0.18959 0.18888 RFO step: Lambda0=2.879330901D-03 Lambda=-2.55522688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.23753265 RMS(Int)= 0.02895934 Iteration 2 RMS(Cart)= 0.09181275 RMS(Int)= 0.00287636 Iteration 3 RMS(Cart)= 0.00653104 RMS(Int)= 0.00109825 Iteration 4 RMS(Cart)= 0.00001503 RMS(Int)= 0.00109823 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69019 -0.01211 0.00000 -0.00551 -0.00551 2.68468 R2 2.55572 0.03588 0.00000 0.04614 0.04614 2.60187 R3 2.06851 -0.00153 0.00000 -0.02669 -0.02669 2.04181 R4 2.05642 0.00066 0.00000 0.00828 0.00828 2.06470 R5 2.74273 0.00774 0.00000 0.03931 0.03931 2.78203 R6 2.68491 -0.01212 0.00000 -0.00438 -0.00438 2.68053 R7 2.05282 0.00099 0.00000 0.00385 0.00385 2.05667 R8 2.78410 0.00260 0.00000 0.00966 0.00966 2.79375 R9 2.07252 -0.00171 0.00000 -0.03099 -0.03099 2.04153 R10 2.28829 -0.00076 0.00000 0.00064 0.00064 2.28893 R11 2.59703 0.00049 0.00000 0.00252 0.00252 2.59955 R12 2.29576 -0.00180 0.00000 -0.00756 -0.00756 2.28820 R13 2.62372 -0.00168 0.00000 -0.01117 -0.01117 2.61256 R14 2.74909 0.00007 0.00000 -0.00103 -0.00103 2.74806 R15 2.74337 0.00046 0.00000 0.00415 0.00415 2.74752 R16 2.07006 0.00009 0.00000 0.00215 0.00215 2.07221 R17 2.07045 -0.00003 0.00000 -0.00080 -0.00080 2.06965 R18 2.06762 -0.00003 0.00000 -0.00016 -0.00016 2.06747 R19 2.06796 -0.00003 0.00000 0.00022 0.00022 2.06818 R20 2.07101 -0.00008 0.00000 -0.00124 -0.00124 2.06976 R21 2.06937 0.00001 0.00000 0.00029 0.00029 2.06967 A1 2.00932 -0.00254 0.00000 -0.14963 -0.14963 1.85969 A2 2.08253 0.00194 0.00000 0.08370 0.08370 2.16622 A3 2.19123 0.00060 0.00000 0.06593 0.06593 2.25717 A4 2.08796 -0.00084 0.00000 0.01269 0.00966 2.09761 A5 2.12544 0.00505 0.00000 0.02201 0.01920 2.14464 A6 2.06936 -0.00433 0.00000 -0.03858 -0.04125 2.02811 A7 2.10724 0.00080 0.00000 0.02393 0.02095 2.12818 A8 2.13749 0.00187 0.00000 0.00225 -0.00048 2.13701 A9 2.03788 -0.00279 0.00000 -0.03058 -0.03316 2.00472 A10 1.99412 -0.00312 0.00000 -0.15954 -0.16297 1.83115 A11 2.19934 0.00149 0.00000 0.07008 0.06668 2.26602 A12 2.08497 0.00233 0.00000 0.10330 0.09984 2.18481 A13 2.18478 0.00203 0.00000 0.03253 0.03240 2.21718 A14 1.95497 -0.00150 0.00000 -0.01990 -0.02003 1.93494 A15 2.14322 -0.00050 0.00000 -0.01206 -0.01219 2.13104 A16 2.28426 0.00078 0.00000 -0.00184 -0.00193 2.28234 A17 1.88905 -0.00054 0.00000 -0.01335 -0.01343 1.87561 A18 2.10926 -0.00033 0.00000 0.01439 0.01430 2.12356 A19 2.02970 0.00019 0.00000 0.00428 0.00428 2.03397 A20 2.02552 0.00030 0.00000 0.00227 0.00227 2.02779 A21 1.89266 -0.00025 0.00000 -0.00447 -0.00448 1.88818 A22 1.92812 0.00006 0.00000 -0.00040 -0.00040 1.92772 A23 1.79488 -0.00002 0.00000 -0.00174 -0.00175 1.79313 A24 1.92957 0.00000 0.00000 0.00307 0.00307 1.93264 A25 1.95732 0.00011 0.00000 0.00071 0.00071 1.95802 A26 1.95618 0.00009 0.00000 0.00217 0.00217 1.95835 A27 1.79236 0.00005 0.00000 0.00021 0.00021 1.79257 A28 1.88673 0.00005 0.00000 0.00120 0.00120 1.88793 A29 1.92955 -0.00009 0.00000 -0.00035 -0.00035 1.92919 A30 1.95608 0.00005 0.00000 -0.00073 -0.00073 1.95536 A31 1.95919 -0.00002 0.00000 -0.00117 -0.00117 1.95801 A32 1.93395 -0.00003 0.00000 0.00087 0.00087 1.93482 D1 -2.06120 -0.00835 0.00000 -0.07997 -0.08081 -2.14202 D2 1.11252 -0.00372 0.00000 0.06423 0.06508 1.17760 D3 1.06586 -0.00817 0.00000 -0.07951 -0.08035 0.98551 D4 -2.04360 -0.00353 0.00000 0.06470 0.06554 -1.97806 D5 0.08746 0.00689 0.00000 0.20898 0.20860 0.29606 D6 -2.94812 -0.00100 0.00000 0.05071 0.05110 -2.89702 D7 -3.03857 0.00669 0.00000 0.20848 0.20809 -2.83047 D8 0.20904 -0.00120 0.00000 0.05021 0.05059 0.25963 D9 0.04051 0.00142 0.00000 0.02129 0.02234 0.06285 D10 -3.13938 -0.00170 0.00000 -0.00327 -0.00214 -3.14152 D11 -3.06928 0.00595 0.00000 0.16311 0.16198 -2.90730 D12 0.03402 0.00283 0.00000 0.13855 0.13750 0.17151 D13 1.17992 -0.01446 0.00000 -0.19476 -0.19420 0.98572 D14 -2.06014 -0.00716 0.00000 -0.04857 -0.04736 -2.10750 D15 -1.99941 -0.01865 0.00000 -0.33859 -0.33981 -2.33922 D16 1.04371 -0.01135 0.00000 -0.19240 -0.19297 0.85075 D17 2.54255 0.00325 0.00000 0.09499 0.09396 2.63651 D18 -0.57745 0.00190 0.00000 0.06603 0.06472 -0.51273 D19 -0.63538 -0.00072 0.00000 -0.04239 -0.04108 -0.67645 D20 2.52781 -0.00207 0.00000 -0.07134 -0.07032 2.45750 D21 3.04274 0.00031 0.00000 0.02167 0.02137 3.06411 D22 -0.07785 -0.00105 0.00000 -0.00714 -0.00684 -0.08469 D23 3.11250 0.00148 0.00000 -0.01230 -0.01222 3.10028 D24 -0.06282 -0.00124 0.00000 -0.03428 -0.03436 -0.09717 D25 2.87157 0.00001 0.00000 -0.00008 -0.00008 2.87149 D26 -1.34138 0.00011 0.00000 -0.00028 -0.00028 -1.34166 D27 0.77826 0.00006 0.00000 0.00135 0.00135 0.77961 D28 -1.32278 0.00018 0.00000 0.00389 0.00389 -1.31889 D29 0.79438 0.00006 0.00000 0.00457 0.00457 0.79895 D30 2.88489 0.00018 0.00000 0.00594 0.00594 2.89083 Item Value Threshold Converged? Maximum Force 0.035880 0.000450 NO RMS Force 0.005830 0.000300 NO Maximum Displacement 0.745930 0.001800 NO RMS Displacement 0.270019 0.001200 NO Predicted change in Energy=-1.688527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186755 2.557749 0.353643 2 6 0 -1.135313 1.698299 -0.262709 3 6 0 0.853441 0.906685 -0.697677 4 6 0 1.028296 1.913724 0.285870 5 1 0 -1.727346 2.051536 -1.110337 6 1 0 0.530488 1.140833 -1.710282 7 6 0 1.307418 -0.485806 -0.496403 8 6 0 -1.533104 0.403187 0.313299 9 8 0 0.827033 -1.486905 -0.980296 10 8 0 -1.221375 -0.127609 1.356024 11 8 0 2.400309 -0.529067 0.337893 12 8 0 -2.463274 -0.161914 -0.539205 13 6 0 -2.948554 -1.483022 -0.174398 14 1 0 -2.165451 -2.212918 -0.412015 15 1 0 -3.200326 -1.517490 0.890926 16 1 0 -3.830075 -1.600675 -0.811608 17 6 0 2.888884 -1.849823 0.700700 18 1 0 3.883741 -1.636164 1.103677 19 1 0 2.218295 -2.265229 1.460549 20 1 0 2.930205 -2.499473 -0.180069 21 1 0 -0.425835 3.527108 0.766711 22 1 0 1.952245 2.122800 0.805217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420671 0.000000 3 C 2.216595 2.184260 0.000000 4 C 1.376848 2.242443 1.418473 0.000000 5 H 2.184699 1.092590 2.853320 3.092240 0.000000 6 H 2.604203 2.276209 1.088344 2.197679 2.507414 7 C 3.495478 3.285098 1.478391 2.539214 4.003101 8 C 2.540949 1.472188 2.640299 2.973759 2.186670 9 O 4.377943 3.809365 2.410362 3.634275 4.366043 10 O 3.047352 2.441648 3.097146 3.220759 3.329807 11 O 4.027602 4.221671 2.350870 2.802205 5.078820 12 O 3.657360 2.302244 3.488211 4.144886 2.401488 13 C 4.922823 3.662847 4.521027 5.250244 3.854922 14 H 5.221182 4.047357 4.350545 5.264622 4.343404 15 H 5.096848 3.992049 4.983304 5.479103 4.348870 16 H 5.650140 4.294911 5.313676 6.095836 4.224849 17 C 5.385786 5.450824 3.700922 4.218786 6.309519 18 H 5.892402 6.178719 4.346686 4.628616 7.070028 19 H 5.501875 5.470454 4.072077 4.501068 6.388427 20 H 5.964544 5.844361 4.022783 4.828112 6.577983 21 H 1.080482 2.215311 3.263065 2.224570 2.719293 22 H 2.228996 3.294492 2.223735 1.080331 4.148954 6 7 8 9 10 6 H 0.000000 7 C 2.173265 0.000000 8 C 2.982853 3.084558 0.000000 9 O 2.743324 1.211247 3.288782 0.000000 10 O 3.752359 3.155089 1.210865 3.391468 0.000000 11 O 3.237254 1.375620 4.042454 2.265010 3.783431 12 O 3.468599 3.784820 1.382505 3.574393 2.266138 13 C 4.620312 4.383084 2.408138 3.860640 2.676281 14 H 4.494578 3.879544 2.787463 3.131294 2.892362 15 H 5.268011 4.827920 2.608119 4.440949 2.462587 16 H 5.228574 5.266510 3.249147 4.661551 3.697819 17 C 4.507648 2.407204 4.977962 2.684899 4.504409 18 H 5.184051 3.243612 5.841735 3.702524 5.329318 19 H 4.950164 2.797446 4.744431 2.915325 4.051133 20 H 4.620825 2.605447 5.346959 2.467587 5.022045 21 H 3.569923 4.550067 3.345222 5.455459 3.786440 22 H 3.051784 2.985773 3.917487 4.181402 3.929324 11 12 13 14 15 11 O 0.000000 12 O 4.955657 0.000000 13 C 5.457362 1.453928 0.000000 14 H 4.923808 2.076414 1.096567 0.000000 15 H 5.714013 2.103831 1.095213 1.803397 0.000000 16 H 6.425525 2.003093 1.094056 1.818100 1.817175 17 C 1.454212 5.747346 5.914052 5.188090 6.101238 18 H 2.003163 6.719902 6.952495 6.262803 7.088255 19 H 2.075511 5.508179 5.475511 4.767228 5.499549 20 H 2.105131 5.889208 5.965987 5.108975 6.300375 21 H 4.962210 4.411968 5.687811 6.112574 5.758576 22 H 2.729752 5.150164 6.162744 6.102092 6.309362 16 17 18 19 20 16 H 0.000000 17 C 6.891557 0.000000 18 H 7.948115 1.094432 0.000000 19 H 6.495161 1.095272 1.815707 0.000000 20 H 6.848946 1.095220 1.817288 1.803694 0.000000 21 H 6.354061 6.316890 6.733897 6.404998 6.962691 22 H 7.064956 4.082884 4.236693 4.444664 4.826240 21 22 21 H 0.000000 22 H 2.762033 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 -0.664247 2.479377 0.229563 2 6 0 -1.448790 1.415295 -0.290559 3 6 0 0.634189 1.016503 -0.813202 4 6 0 0.651213 2.089477 0.114432 5 1 0 -2.143272 1.596562 -1.114324 6 1 0 0.218489 1.126395 -1.813006 7 6 0 1.371603 -0.243765 -0.581719 8 6 0 -1.544626 0.099548 0.362867 9 8 0 1.080460 -1.345385 -0.992558 10 8 0 -1.078025 -0.301159 1.405897 11 8 0 2.492078 -0.022063 0.184906 12 8 0 -2.383244 -0.685593 -0.406283 13 6 0 -2.570249 -2.055658 0.043002 14 1 0 -1.668441 -2.625322 -0.211333 15 1 0 -2.754361 -2.082675 1.122291 16 1 0 -3.441156 -2.381785 -0.533296 17 6 0 3.257080 -1.196546 0.572324 18 1 0 4.207177 -0.766349 0.904029 19 1 0 2.725145 -1.696610 1.388781 20 1 0 3.384064 -1.871040 -0.281163 21 1 0 -1.073763 3.401829 0.615334 22 1 0 1.538924 2.507216 0.566735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807960 0.7513115 0.5563611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9635455041 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 unfrozen Optimisation PM6 to transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999655 0.017624 0.007211 -0.018093 Ang= 3.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146449656605 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9963 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=2.48D-01 Max=5.08D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=6.05D-02 Max=5.37D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.65D-02 Max=2.43D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.89D-03 Max=4.45D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=5.94D-04 Max=7.42D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.00D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.89D-05 Max=2.53D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 68 RMS=4.46D-06 Max=5.34D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 44 RMS=9.86D-07 Max=1.23D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 9 RMS=2.02D-07 Max=1.56D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.61D-08 Max=1.73D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 91.76 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. Calling FoFJK, ICntrl= 100127 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 -0.001700965 0.009867649 0.008053000 2 6 0.009479947 -0.008482050 -0.010324240 3 6 -0.011959961 -0.004156518 0.001608376 4 6 0.006889564 0.006310988 -0.000186146 5 1 -0.006579804 0.002702720 0.004664367 6 1 0.001800686 -0.001004526 -0.004158516 7 6 0.004206654 -0.001716166 -0.002454083 8 6 -0.002287410 -0.002488276 0.002068782 9 8 0.000579979 0.000745038 0.000421733 10 8 -0.000802392 0.000672601 -0.000059018 11 8 0.000017415 0.000569275 0.000095040 12 8 0.000231261 -0.000205525 0.000139150 13 6 0.000429465 -0.000298108 -0.000106849 14 1 -0.000162969 0.000095583 -0.000184841 15 1 -0.000111055 0.000085312 -0.000026042 16 1 0.000057562 -0.000042256 -0.000120772 17 6 -0.000151142 -0.000092468 -0.000137716 18 1 0.000057933 0.000041924 -0.000003328 19 1 0.000080332 -0.000008273 -0.000021268 20 1 0.000075737 -0.000041007 -0.000044708 21 1 0.001554046 0.001575037 -0.003929086 22 1 -0.001704882 -0.004130952 0.004706165 ------------------------------------------------------------------- Cartesian Forces: Max 0.011959961 RMS 0.003662993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007927685 RMS 0.002024698 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.23586 0.00039 0.00067 0.00220 0.00345 Eigenvalues --- 0.01183 0.01347 0.01474 0.01782 0.02503 Eigenvalues --- 0.02988 0.04829 0.05102 0.05965 0.06010 Eigenvalues --- 0.06023 0.06041 0.06166 0.06532 0.08870 Eigenvalues --- 0.09105 0.10093 0.10346 0.11380 0.11416 Eigenvalues --- 0.12610 0.13490 0.13648 0.14201 0.14311 Eigenvalues --- 0.14361 0.14910 0.14937 0.17389 0.18240 Eigenvalues --- 0.19369 0.20487 0.21649 0.22176 0.25868 Eigenvalues --- 0.25883 0.26277 0.26299 0.26824 0.27098 Eigenvalues --- 0.27430 0.27670 0.27703 0.28542 0.36180 Eigenvalues --- 0.36521 0.40283 0.41114 0.49575 0.50833 Eigenvalues --- 0.51048 0.58098 0.76319 0.90542 0.90875 Eigenvectors required to have negative eigenvalues: A1 A10 D2 D13 D4 1 0.39843 0.37343 -0.29790 -0.25261 -0.25165 R2 R6 D14 R1 A3 1 0.25025 -0.24238 -0.22802 -0.22191 -0.22011 RFO step: Lambda0=1.640253798D-04 Lambda=-6.80203145D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08043912 RMS(Int)= 0.00369770 Iteration 2 RMS(Cart)= 0.00613296 RMS(Int)= 0.00088020 Iteration 3 RMS(Cart)= 0.00002709 RMS(Int)= 0.00087997 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68468 0.00636 0.00000 0.00521 0.00521 2.68989 R2 2.60187 0.00154 0.00000 0.01584 0.01584 2.61770 R3 2.04181 -0.00043 0.00000 -0.00833 -0.00833 2.03348 R4 2.06470 0.00082 0.00000 0.00488 0.00488 2.06957 R5 2.78203 0.00330 0.00000 0.01491 0.01491 2.79695 R6 2.68053 0.00793 0.00000 0.00494 0.00494 2.68547 R7 2.05667 0.00312 0.00000 0.01095 0.01095 2.06763 R8 2.79375 0.00168 0.00000 0.00993 0.00993 2.80369 R9 2.04153 0.00000 0.00000 -0.00267 -0.00267 2.03886 R10 2.28893 -0.00101 0.00000 -0.00321 -0.00321 2.28572 R11 2.59955 -0.00002 0.00000 0.00257 0.00257 2.60212 R12 2.28820 -0.00055 0.00000 -0.00274 -0.00274 2.28546 R13 2.61256 0.00003 0.00000 -0.00158 -0.00158 2.61098 R14 2.74806 0.00006 0.00000 -0.00054 -0.00054 2.74752 R15 2.74752 -0.00004 0.00000 -0.00039 -0.00039 2.74714 R16 2.07221 -0.00014 0.00000 -0.00054 -0.00054 2.07167 R17 2.06965 0.00000 0.00000 -0.00033 -0.00033 2.06933 R18 2.06747 0.00003 0.00000 0.00060 0.00060 2.06806 R19 2.06818 0.00006 0.00000 0.00046 0.00046 2.06864 R20 2.06976 -0.00006 0.00000 -0.00070 -0.00070 2.06906 R21 2.06967 0.00006 0.00000 0.00016 0.00016 2.06982 A1 1.85969 -0.00556 0.00000 -0.03976 -0.04002 1.81967 A2 2.16622 0.00347 0.00000 0.02862 0.02834 2.19457 A3 2.25717 0.00210 0.00000 0.01058 0.01032 2.26749 A4 2.09761 0.00006 0.00000 -0.00061 -0.00363 2.09398 A5 2.14464 0.00113 0.00000 0.00831 0.00556 2.15019 A6 2.02811 -0.00182 0.00000 -0.02866 -0.03136 1.99675 A7 2.12818 0.00287 0.00000 0.02202 0.01880 2.14698 A8 2.13701 -0.00143 0.00000 -0.01558 -0.01833 2.11868 A9 2.00472 -0.00213 0.00000 -0.02752 -0.03007 1.97465 A10 1.83115 -0.00025 0.00000 -0.01641 -0.01777 1.81339 A11 2.26602 0.00021 0.00000 0.01053 0.00917 2.27519 A12 2.18481 0.00011 0.00000 0.01030 0.00895 2.19376 A13 2.21718 0.00062 0.00000 0.01111 0.01109 2.22827 A14 1.93494 -0.00084 0.00000 -0.01089 -0.01091 1.92403 A15 2.13104 0.00021 0.00000 -0.00029 -0.00031 2.13073 A16 2.28234 0.00016 0.00000 0.00114 0.00112 2.28346 A17 1.87561 -0.00038 0.00000 -0.00464 -0.00466 1.87096 A18 2.12356 0.00024 0.00000 0.00408 0.00407 2.12763 A19 2.03397 -0.00012 0.00000 0.00072 0.00072 2.03469 A20 2.02779 0.00081 0.00000 0.00402 0.00402 2.03181 A21 1.88818 -0.00003 0.00000 -0.00066 -0.00066 1.88752 A22 1.92772 0.00001 0.00000 0.00037 0.00037 1.92809 A23 1.79313 -0.00009 0.00000 -0.00071 -0.00071 1.79242 A24 1.93264 0.00021 0.00000 0.00392 0.00392 1.93656 A25 1.95802 -0.00016 0.00000 -0.00323 -0.00323 1.95479 A26 1.95835 0.00003 0.00000 -0.00008 -0.00008 1.95827 A27 1.79257 -0.00010 0.00000 -0.00025 -0.00025 1.79232 A28 1.88793 0.00010 0.00000 0.00190 0.00190 1.88983 A29 1.92919 0.00005 0.00000 -0.00010 -0.00010 1.92909 A30 1.95536 -0.00001 0.00000 -0.00039 -0.00039 1.95496 A31 1.95801 -0.00005 0.00000 -0.00117 -0.00117 1.95684 A32 1.93482 0.00001 0.00000 0.00013 0.00013 1.93495 D1 -2.14202 -0.00481 0.00000 -0.17426 -0.17442 -2.31644 D2 1.17760 -0.00026 0.00000 -0.02716 -0.02677 1.15083 D3 0.98551 -0.00440 0.00000 -0.21330 -0.21369 0.77182 D4 -1.97806 0.00015 0.00000 -0.06620 -0.06604 -2.04410 D5 0.29606 0.00129 0.00000 0.05095 0.05105 0.34711 D6 -2.89702 0.00268 0.00000 0.14556 0.14569 -2.75132 D7 -2.83047 0.00084 0.00000 0.09257 0.09244 -2.73803 D8 0.25963 0.00224 0.00000 0.18718 0.18709 0.44672 D9 0.06285 -0.00149 0.00000 0.00231 0.00299 0.06585 D10 -3.14152 -0.00103 0.00000 0.01333 0.01401 -3.12752 D11 -2.90730 0.00273 0.00000 0.14148 0.14080 -2.76650 D12 0.17151 0.00319 0.00000 0.15250 0.15181 0.32333 D13 0.98572 0.00097 0.00000 0.02137 0.02204 1.00777 D14 -2.10750 -0.00035 0.00000 -0.06758 -0.06682 -2.17431 D15 -2.33922 -0.00392 0.00000 -0.12569 -0.12645 -2.46567 D16 0.85075 -0.00524 0.00000 -0.21464 -0.21532 0.63543 D17 2.63651 0.00218 0.00000 0.03937 0.03819 2.67470 D18 -0.51273 0.00177 0.00000 0.02840 0.02718 -0.48555 D19 -0.67645 -0.00191 0.00000 -0.09330 -0.09209 -0.76854 D20 2.45750 -0.00233 0.00000 -0.10428 -0.10309 2.35440 D21 3.06411 0.00050 0.00000 0.02860 0.02857 3.09268 D22 -0.08469 0.00011 0.00000 0.01832 0.01835 -0.06634 D23 3.10028 -0.00075 0.00000 -0.03119 -0.03120 3.06908 D24 -0.09717 -0.00035 0.00000 -0.02148 -0.02147 -0.11865 D25 2.87149 -0.00001 0.00000 0.00052 0.00052 2.87200 D26 -1.34166 -0.00003 0.00000 0.00077 0.00077 -1.34089 D27 0.77961 0.00008 0.00000 0.00208 0.00208 0.78169 D28 -1.31889 -0.00013 0.00000 -0.00199 -0.00199 -1.32088 D29 0.79895 0.00012 0.00000 0.00265 0.00265 0.80159 D30 2.89083 0.00011 0.00000 0.00234 0.00234 2.89316 Item Value Threshold Converged? Maximum Force 0.007928 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.306324 0.001800 NO RMS Displacement 0.083127 0.001200 NO Predicted change in Energy=-4.301451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181239 2.583424 0.321833 2 6 0 -1.124717 1.709210 -0.287878 3 6 0 0.794701 0.862689 -0.663417 4 6 0 0.999962 1.859832 0.328080 5 1 0 -1.782370 2.080998 -1.080764 6 1 0 0.554745 1.097893 -1.704687 7 6 0 1.286243 -0.524762 -0.477473 8 6 0 -1.566933 0.437820 0.327468 9 8 0 0.839855 -1.538463 -0.963435 10 8 0 -1.303297 -0.055467 1.399777 11 8 0 2.391377 -0.532533 0.343925 12 8 0 -2.462529 -0.148923 -0.545832 13 6 0 -2.956294 -1.465780 -0.177873 14 1 0 -2.162818 -2.195712 -0.376427 15 1 0 -3.249973 -1.483720 0.876898 16 1 0 -3.811703 -1.597733 -0.847585 17 6 0 2.950011 -1.834507 0.670553 18 1 0 3.937798 -1.579660 1.067601 19 1 0 2.311670 -2.302028 1.427356 20 1 0 3.014813 -2.460516 -0.225887 21 1 0 -0.374198 3.593063 0.640151 22 1 0 1.877841 1.960700 0.947129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423429 0.000000 3 C 2.210001 2.131149 0.000000 4 C 1.385229 2.217285 1.421088 0.000000 5 H 2.187083 1.095172 2.880929 3.126520 0.000000 6 H 2.618255 2.280712 1.094140 2.216057 2.611107 7 C 3.528911 3.292310 1.483647 2.533211 4.070667 8 C 2.554173 1.480081 2.596090 2.934462 2.174756 9 O 4.436722 3.855296 2.420244 3.638963 4.471055 10 O 3.063449 2.448296 3.082430 3.181494 3.308636 11 O 4.040796 4.217524 2.347500 2.767615 5.126446 12 O 3.663720 2.304113 3.412731 4.097275 2.391927 13 C 4.934236 3.667061 4.441563 5.193038 3.843558 14 H 5.220571 4.041523 4.264165 5.191044 4.350986 15 H 5.125123 4.008518 4.923170 5.435300 4.323599 16 H 5.659494 4.297561 5.225567 6.040617 4.207805 17 C 5.426274 5.484517 3.701311 4.191434 6.386996 18 H 5.903719 6.187330 4.340570 4.583435 7.122935 19 H 5.595036 5.553451 4.085090 4.500007 6.500981 20 H 5.996339 5.875897 4.020450 4.799157 6.661015 21 H 1.076072 2.230116 3.243541 2.233785 2.689022 22 H 2.240221 3.256355 2.229950 1.078919 4.186164 6 7 8 9 10 6 H 0.000000 7 C 2.161978 0.000000 8 C 3.011124 3.116907 0.000000 9 O 2.753382 1.209550 3.371165 0.000000 10 O 3.797401 3.232650 1.209414 3.518118 0.000000 11 O 3.198174 1.376981 4.075546 2.264577 3.872084 12 O 3.464309 3.768185 1.381670 3.607070 2.266704 13 C 4.607708 4.355961 2.410266 3.877259 2.685211 14 H 4.471829 3.833837 2.790347 3.129313 2.911070 15 H 5.273062 4.830236 2.612817 4.485145 2.470396 16 H 5.202585 5.222768 3.250109 4.653378 3.704230 17 C 4.469679 2.408634 5.067934 2.685203 4.667695 18 H 5.128344 3.245120 5.909322 3.704599 5.468325 19 H 4.945295 2.799741 4.874432 2.909494 4.256265 20 H 4.571767 2.607373 5.449674 2.474793 5.203183 21 H 3.547827 4.578497 3.387617 5.511622 3.840836 22 H 3.086607 2.925235 3.817016 4.119686 3.793344 11 12 13 14 15 11 O 0.000000 12 O 4.949670 0.000000 13 C 5.453513 1.453722 0.000000 14 H 4.901608 2.075541 1.096280 0.000000 15 H 5.745751 2.103785 1.095040 1.805454 0.000000 16 H 6.405665 2.002592 1.094372 1.816147 1.817245 17 C 1.453924 5.797963 5.978312 5.231410 6.213327 18 H 2.002898 6.753840 7.006616 6.299385 7.190941 19 H 2.076365 5.596634 5.570235 4.825555 5.648408 20 H 2.104870 5.953747 6.053587 5.186583 6.435667 21 H 4.975610 4.446363 5.738316 6.143493 5.839508 22 H 2.616062 5.051559 6.031190 5.945963 6.177656 16 17 18 19 20 16 H 0.000000 17 C 6.934088 0.000000 18 H 7.982670 1.094677 0.000000 19 H 6.570166 1.094900 1.815360 0.000000 20 H 6.908851 1.095304 1.816843 1.803535 0.000000 21 H 6.401106 6.364731 6.747821 6.525771 6.991512 22 H 6.946535 3.953434 4.097814 4.311575 4.713366 21 22 21 H 0.000000 22 H 2.798308 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 -0.708845 2.493088 0.155561 2 6 0 -1.460965 1.393298 -0.345365 3 6 0 0.578952 0.966745 -0.790992 4 6 0 0.603169 2.049487 0.129103 5 1 0 -2.222220 1.556506 -1.115596 6 1 0 0.243002 1.072179 -1.826928 7 6 0 1.376620 -0.262531 -0.559012 8 6 0 -1.577750 0.100462 0.365673 9 8 0 1.145524 -1.380205 -0.959527 10 8 0 -1.159551 -0.248791 1.445402 11 8 0 2.493459 0.028953 0.191843 12 8 0 -2.360137 -0.726919 -0.416837 13 6 0 -2.528758 -2.092123 0.053368 14 1 0 -1.602565 -2.641156 -0.152926 15 1 0 -2.760244 -2.102729 1.123609 16 1 0 -3.363996 -2.454297 -0.553968 17 6 0 3.344049 -1.092834 0.555142 18 1 0 4.267647 -0.600411 0.875773 19 1 0 2.863333 -1.637024 1.374639 20 1 0 3.504288 -1.748515 -0.307469 21 1 0 -1.107258 3.454657 0.428659 22 1 0 1.464812 2.382925 0.686291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899254 0.7395746 0.5516564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4266912051 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 unfrozen Optimisation PM6 to transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.009222 0.002555 -0.009229 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150700464819 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.33D-01 Max=4.37D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=5.35D-02 Max=4.87D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.34D-02 Max=1.95D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.48D-03 Max=3.54D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=5.13D-04 Max=7.10D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=9.04D-05 Max=9.79D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.63D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 67 RMS=3.63D-06 Max=4.18D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=7.83D-07 Max=1.01D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 8 RMS=1.64D-07 Max=1.60D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.19D-08 Max=1.59D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.27D-09 Max=2.46D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 88.36 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. Calling FoFJK, ICntrl= 100127 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 -0.000633969 -0.000253188 0.003388528 2 6 0.001473487 -0.001234643 -0.002422251 3 6 -0.002142458 -0.001163973 0.000670169 4 6 0.002248295 0.003182461 -0.002008542 5 1 -0.001584486 0.000696683 0.001463820 6 1 0.000606891 0.000151733 -0.000476776 7 6 0.000824199 -0.000142369 -0.000690538 8 6 -0.000211130 -0.000484339 0.000102171 9 8 -0.000085768 -0.000107316 0.000153077 10 8 -0.000492984 0.000267219 0.000369877 11 8 0.000058793 0.000073823 -0.000036894 12 8 0.000166848 -0.000149083 -0.000055317 13 6 0.000140050 -0.000056979 -0.000029578 14 1 -0.000019894 0.000005467 -0.000031160 15 1 -0.000019954 0.000010564 -0.000009337 16 1 0.000006152 -0.000010593 -0.000016038 17 6 0.000044444 -0.000014694 -0.000106236 18 1 0.000003959 0.000007435 -0.000000206 19 1 -0.000003540 -0.000005236 0.000000427 20 1 0.000012296 -0.000000154 -0.000001839 21 1 0.000639642 0.000760984 -0.002063405 22 1 -0.001030875 -0.001533803 0.001800049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388528 RMS 0.001006371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001472826 RMS 0.000443526 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.29193 0.00033 0.00069 0.00171 0.00343 Eigenvalues --- 0.01160 0.01310 0.01489 0.01806 0.02649 Eigenvalues --- 0.03167 0.04831 0.05107 0.05906 0.06011 Eigenvalues --- 0.06025 0.06043 0.06091 0.06682 0.08931 Eigenvalues --- 0.09011 0.10105 0.10162 0.11379 0.11419 Eigenvalues --- 0.13086 0.13568 0.13838 0.14177 0.14311 Eigenvalues --- 0.14345 0.14904 0.14922 0.17411 0.17671 Eigenvalues --- 0.18814 0.20353 0.21580 0.21937 0.25875 Eigenvalues --- 0.25884 0.26272 0.26287 0.26665 0.27003 Eigenvalues --- 0.27210 0.27659 0.27698 0.28778 0.36050 Eigenvalues --- 0.36307 0.39922 0.40359 0.48402 0.50621 Eigenvalues --- 0.50846 0.57879 0.75133 0.91001 0.91353 Eigenvectors required to have negative eigenvalues: A1 A10 D2 R2 R6 1 -0.41403 -0.40586 0.27508 -0.26489 0.25130 R1 D13 A11 A3 D4 1 0.24056 0.22766 0.22174 0.21983 0.21739 RFO step: Lambda0=1.530593425D-06 Lambda=-1.03432013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09446832 RMS(Int)= 0.00290350 Iteration 2 RMS(Cart)= 0.00735269 RMS(Int)= 0.00016278 Iteration 3 RMS(Cart)= 0.00001771 RMS(Int)= 0.00016262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68989 0.00122 0.00000 0.00151 0.00151 2.69140 R2 2.61770 0.00022 0.00000 0.00264 0.00264 2.62035 R3 2.03348 -0.00001 0.00000 -0.00111 -0.00111 2.03237 R4 2.06957 0.00013 0.00000 0.00059 0.00059 2.07016 R5 2.79695 0.00063 0.00000 0.00478 0.00478 2.80173 R6 2.68547 0.00128 0.00000 0.00331 0.00331 2.68878 R7 2.06763 0.00035 0.00000 0.00249 0.00249 2.07011 R8 2.80369 0.00037 0.00000 0.00225 0.00225 2.80593 R9 2.03886 0.00005 0.00000 -0.00097 -0.00097 2.03789 R10 2.28572 0.00006 0.00000 -0.00075 -0.00075 2.28497 R11 2.60212 0.00001 0.00000 0.00134 0.00134 2.60345 R12 2.28546 0.00011 0.00000 -0.00045 -0.00045 2.28501 R13 2.61098 0.00000 0.00000 -0.00204 -0.00204 2.60893 R14 2.74752 0.00001 0.00000 -0.00021 -0.00021 2.74731 R15 2.74714 -0.00001 0.00000 0.00063 0.00063 2.74777 R16 2.07167 -0.00001 0.00000 0.00122 0.00122 2.07289 R17 2.06933 0.00000 0.00000 -0.00028 -0.00028 2.06904 R18 2.06806 0.00001 0.00000 -0.00018 -0.00018 2.06789 R19 2.06864 0.00001 0.00000 0.00021 0.00021 2.06885 R20 2.06906 0.00000 0.00000 -0.00027 -0.00027 2.06879 R21 2.06982 0.00000 0.00000 -0.00008 -0.00008 2.06974 A1 1.81967 0.00004 0.00000 -0.00814 -0.00859 1.81108 A2 2.19457 0.00008 0.00000 0.00511 0.00465 2.19922 A3 2.26749 -0.00015 0.00000 0.00025 -0.00019 2.26731 A4 2.09398 0.00007 0.00000 0.00028 0.00002 2.09400 A5 2.15019 0.00010 0.00000 -0.00168 -0.00191 2.14828 A6 1.99675 -0.00044 0.00000 -0.00939 -0.00960 1.98715 A7 2.14698 -0.00023 0.00000 -0.00623 -0.00655 2.14043 A8 2.11868 0.00054 0.00000 -0.00027 -0.00058 2.11810 A9 1.97465 -0.00053 0.00000 -0.00639 -0.00672 1.96793 A10 1.81339 -0.00009 0.00000 -0.01040 -0.01100 1.80239 A11 2.27519 -0.00006 0.00000 0.00218 0.00159 2.27679 A12 2.19376 0.00012 0.00000 0.00576 0.00516 2.19892 A13 2.22827 0.00012 0.00000 0.00743 0.00743 2.23570 A14 1.92403 -0.00009 0.00000 -0.00614 -0.00614 1.91790 A15 2.13073 -0.00003 0.00000 -0.00134 -0.00134 2.12938 A16 2.28346 0.00000 0.00000 -0.00625 -0.00625 2.27721 A17 1.87096 0.00001 0.00000 0.00209 0.00209 1.87304 A18 2.12763 -0.00001 0.00000 0.00432 0.00432 2.13195 A19 2.03469 -0.00005 0.00000 0.00058 0.00058 2.03527 A20 2.03181 0.00006 0.00000 -0.00009 -0.00009 2.03173 A21 1.88752 0.00000 0.00000 -0.00418 -0.00418 1.88334 A22 1.92809 0.00001 0.00000 0.00114 0.00114 1.92923 A23 1.79242 -0.00001 0.00000 0.00041 0.00041 1.79283 A24 1.93656 0.00003 0.00000 0.00260 0.00260 1.93916 A25 1.95479 -0.00003 0.00000 -0.00062 -0.00062 1.95417 A26 1.95827 0.00000 0.00000 0.00027 0.00027 1.95854 A27 1.79232 -0.00001 0.00000 -0.00038 -0.00038 1.79193 A28 1.88983 0.00001 0.00000 0.00185 0.00185 1.89168 A29 1.92909 0.00001 0.00000 -0.00068 -0.00068 1.92841 A30 1.95496 0.00000 0.00000 0.00014 0.00014 1.95510 A31 1.95684 -0.00001 0.00000 -0.00050 -0.00050 1.95634 A32 1.93495 0.00000 0.00000 -0.00035 -0.00035 1.93460 D1 -2.31644 -0.00084 0.00000 -0.04595 -0.04595 -2.36239 D2 1.15083 0.00026 0.00000 -0.00384 -0.00378 1.14705 D3 0.77182 -0.00126 0.00000 -0.09684 -0.09690 0.67492 D4 -2.04410 -0.00016 0.00000 -0.05473 -0.05473 -2.09883 D5 0.34711 0.00033 0.00000 0.00683 0.00694 0.35405 D6 -2.75132 0.00104 0.00000 0.06923 0.06924 -2.68209 D7 -2.73803 0.00076 0.00000 0.06050 0.06049 -2.67754 D8 0.44672 0.00147 0.00000 0.12289 0.12279 0.56951 D9 0.06585 0.00002 0.00000 0.08777 0.08784 0.15369 D10 -3.12752 0.00008 0.00000 0.09158 0.09164 -3.03587 D11 -2.76650 0.00099 0.00000 0.12620 0.12614 -2.64036 D12 0.32333 0.00104 0.00000 0.13001 0.12994 0.45327 D13 1.00777 0.00034 0.00000 0.02968 0.02967 1.03744 D14 -2.17431 -0.00033 0.00000 -0.02895 -0.02900 -2.20331 D15 -2.46567 -0.00059 0.00000 -0.01991 -0.01986 -2.48553 D16 0.63543 -0.00126 0.00000 -0.07854 -0.07853 0.55690 D17 2.67470 0.00028 0.00000 -0.07830 -0.07832 2.59638 D18 -0.48555 0.00013 0.00000 -0.08138 -0.08140 -0.56695 D19 -0.76854 -0.00054 0.00000 -0.12349 -0.12347 -0.89201 D20 2.35440 -0.00069 0.00000 -0.12657 -0.12655 2.22785 D21 3.09268 0.00023 0.00000 0.01804 0.01803 3.11071 D22 -0.06634 0.00009 0.00000 0.01528 0.01529 -0.05105 D23 3.06908 -0.00020 0.00000 -0.04242 -0.04243 3.02666 D24 -0.11865 -0.00015 0.00000 -0.03939 -0.03938 -0.15803 D25 2.87200 0.00001 0.00000 0.00843 0.00843 2.88043 D26 -1.34089 0.00001 0.00000 0.00921 0.00921 -1.33168 D27 0.78169 0.00002 0.00000 0.00955 0.00955 0.79124 D28 -1.32088 -0.00002 0.00000 -0.00904 -0.00903 -1.32991 D29 0.80159 0.00002 0.00000 -0.00781 -0.00781 0.79379 D30 2.89316 0.00002 0.00000 -0.00672 -0.00672 2.88644 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.283070 0.001800 NO RMS Displacement 0.096491 0.001200 NO Predicted change in Energy=-5.910301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177521 2.613693 0.313575 2 6 0 -1.128910 1.743459 -0.291381 3 6 0 0.753279 0.852811 -0.627598 4 6 0 0.983220 1.856241 0.354608 5 1 0 -1.794212 2.120330 -1.075871 6 1 0 0.561337 1.089099 -1.679905 7 6 0 1.214577 -0.544311 -0.427611 8 6 0 -1.604563 0.493704 0.348928 9 8 0 0.708072 -1.563029 -0.837140 10 8 0 -1.426188 0.067122 1.466210 11 8 0 2.380523 -0.552373 0.306235 12 8 0 -2.404162 -0.159181 -0.567809 13 6 0 -2.860351 -1.489036 -0.196790 14 1 0 -2.020056 -2.182161 -0.326144 15 1 0 -3.222180 -1.496591 0.836557 16 1 0 -3.661908 -1.678556 -0.917231 17 6 0 2.941784 -1.855587 0.622774 18 1 0 3.958581 -1.607546 0.943961 19 1 0 2.352170 -2.298140 1.432093 20 1 0 2.935263 -2.501010 -0.262089 21 1 0 -0.335990 3.647516 0.564101 22 1 0 1.830180 1.909371 1.020036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.202929 2.109249 0.000000 4 C 1.386628 2.211587 1.422840 0.000000 5 H 2.188072 1.095483 2.880497 3.135306 0.000000 6 H 2.616153 2.283226 1.095456 2.214889 2.641383 7 C 3.529912 3.277863 1.484837 2.535358 4.071040 8 C 2.555788 1.482609 2.577204 2.924579 2.170699 9 O 4.421926 3.821679 2.425333 3.631443 4.459323 10 O 3.061496 2.446959 3.122726 3.200290 3.288356 11 O 4.070334 4.236049 2.344037 2.784999 5.146064 12 O 3.663823 2.307102 3.316193 4.048103 2.413780 13 C 4.928532 3.668223 4.327605 5.125227 3.864836 14 H 5.177295 4.025648 4.122295 5.078561 4.373160 15 H 5.141779 4.018949 4.844349 5.399922 4.333427 16 H 5.663853 4.303249 5.097606 5.974076 4.236153 17 C 5.458949 5.509933 3.699785 4.205419 6.412720 18 H 5.943364 6.215937 4.335564 4.604121 7.146426 19 H 5.637066 5.605605 4.089899 4.504872 6.557839 20 H 6.015065 5.876554 4.017807 4.814190 6.662355 21 H 1.075485 2.232936 3.227542 2.234474 2.673615 22 H 2.241879 3.240919 2.233995 1.078405 4.192082 6 7 8 9 10 6 H 0.000000 7 C 2.159396 0.000000 8 C 3.026843 3.102908 0.000000 9 O 2.786677 1.209152 3.314392 0.000000 10 O 3.859110 3.306667 1.209177 3.538062 0.000000 11 O 3.154144 1.377689 4.120317 2.264028 4.027451 12 O 3.404283 3.641875 1.380589 3.424812 2.268233 13 C 4.533691 4.189369 2.409578 3.626178 2.691472 14 H 4.381483 3.627078 2.790808 2.843787 2.936747 15 H 5.228133 4.710602 2.610698 4.272302 2.463179 16 H 5.106602 5.030541 3.248775 4.372241 3.704946 17 C 4.431708 2.409564 5.124786 2.684475 4.846377 18 H 5.069303 3.246727 5.976444 3.706765 5.663302 19 H 4.936092 2.797952 4.962195 2.897044 4.457759 20 H 4.531514 2.610907 5.472813 2.484124 5.348325 21 H 3.519411 4.578118 3.406187 5.495756 3.849878 22 H 3.093944 2.914653 3.775177 4.094605 3.767875 11 12 13 14 15 11 O 0.000000 12 O 4.879730 0.000000 13 C 5.347628 1.454056 0.000000 14 H 4.735103 2.073256 1.096928 0.000000 15 H 5.706406 2.104772 1.094890 1.807480 0.000000 16 H 6.267067 2.003128 1.094279 1.816227 1.817207 17 C 1.453814 5.733622 5.871185 5.062307 6.178109 18 H 2.002586 6.698337 6.914708 6.139010 7.182421 19 H 2.077513 5.585468 5.520714 4.713938 5.663084 20 H 2.104261 5.838416 5.883664 4.965980 6.334824 21 H 5.008494 4.477667 5.773692 6.133005 5.904758 22 H 2.621559 4.972908 5.918692 5.777296 6.095948 16 17 18 19 20 16 H 0.000000 17 C 6.783193 0.000000 18 H 7.844803 1.094788 0.000000 19 H 6.486320 1.094758 1.815420 0.000000 20 H 6.680443 1.095261 1.816594 1.803167 0.000000 21 H 6.451598 6.405575 6.797302 6.582586 7.013421 22 H 6.840267 3.945679 4.111518 4.259743 4.724036 21 22 21 H 0.000000 22 H 2.814484 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 -0.778959 2.494327 0.108497 2 6 0 -1.499566 1.367032 -0.379714 3 6 0 0.532130 0.959222 -0.773204 4 6 0 0.538232 2.061408 0.126586 5 1 0 -2.272551 1.500762 -1.144366 6 1 0 0.240760 1.056563 -1.824703 7 6 0 1.345495 -0.255409 -0.512728 8 6 0 -1.609680 0.091232 0.367507 9 8 0 1.100982 -1.397906 -0.824118 10 8 0 -1.279656 -0.187978 1.496770 11 8 0 2.504733 0.089436 0.147026 12 8 0 -2.253085 -0.812264 -0.454534 13 6 0 -2.335390 -2.181305 0.028405 14 1 0 -1.351434 -2.646679 -0.107638 15 1 0 -2.638283 -2.199947 1.080400 16 1 0 -3.091446 -2.623251 -0.627727 17 6 0 3.395457 -1.000245 0.511419 18 1 0 4.327064 -0.478361 0.752885 19 1 0 2.974935 -1.513478 1.382193 20 1 0 3.517129 -1.693034 -0.328127 21 1 0 -1.187127 3.470462 0.301439 22 1 0 1.370839 2.379077 0.733884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827630 0.7552543 0.5556954 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2638801531 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 unfrozen Optimisation PM6 to transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.008478 0.002421 -0.014822 Ang= 1.98 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) = -0.151294933112 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.27D-01 Max=3.92D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=5.04D-02 Max=4.10D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.22D-02 Max=1.70D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.33D-03 Max=2.83D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.87D-04 Max=6.59D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.54D-05 Max=9.81D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.51D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 68 RMS=3.22D-06 Max=3.29D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=7.02D-07 Max=8.71D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 8 RMS=1.35D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=1.98D-08 Max=1.79D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.05D-09 Max=2.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 86.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000106789 0.000021763 0.000495236 2 6 0.000054939 -0.000234728 -0.000429361 3 6 -0.000289957 -0.000122719 -0.000084349 4 6 0.000223288 0.000447962 -0.000045266 5 1 -0.000132780 0.000071263 0.000144301 6 1 0.000219423 0.000052215 -0.000087566 7 6 0.000149085 -0.000023857 -0.000067679 8 6 -0.000099064 -0.000136851 0.000158221 9 8 -0.000064254 -0.000154270 0.000122105 10 8 -0.000155705 0.000056238 0.000013713 11 8 0.000006919 0.000031903 -0.000114941 12 8 -0.000032016 0.000053886 0.000022985 13 6 -0.000053140 -0.000011838 0.000024037 14 1 0.000117995 -0.000003348 -0.000053670 15 1 -0.000000706 0.000004186 -0.000011685 16 1 0.000002877 0.000003686 0.000002956 17 6 -0.000002638 -0.000010567 -0.000015166 18 1 -0.000001466 0.000003841 0.000006155 19 1 -0.000003200 0.000000474 0.000000136 20 1 0.000007122 0.000002265 -0.000000505 21 1 0.000036800 0.000061039 -0.000187579 22 1 -0.000090312 -0.000112542 0.000107923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495236 RMS 0.000136202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374063 RMS 0.000103039 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.29759 0.00030 0.00095 0.00137 0.00382 Eigenvalues --- 0.01124 0.01173 0.01514 0.01825 0.02713 Eigenvalues --- 0.03285 0.04844 0.05052 0.05866 0.06009 Eigenvalues --- 0.06020 0.06044 0.06106 0.06915 0.08888 Eigenvalues --- 0.09126 0.10049 0.10122 0.11369 0.11422 Eigenvalues --- 0.13119 0.13484 0.13960 0.14245 0.14300 Eigenvalues --- 0.14372 0.14896 0.14918 0.17338 0.17554 Eigenvalues --- 0.18761 0.20477 0.21541 0.21924 0.25877 Eigenvalues --- 0.25884 0.26268 0.26280 0.26620 0.26999 Eigenvalues --- 0.27179 0.27629 0.27695 0.28845 0.36027 Eigenvalues --- 0.36208 0.39821 0.40176 0.48966 0.50467 Eigenvalues --- 0.50914 0.57948 0.75735 0.91069 0.91440 Eigenvectors required to have negative eigenvalues: A1 A10 D2 R2 R6 1 0.40843 0.40659 -0.28347 0.26739 -0.25604 R1 D13 A11 D4 A3 1 -0.24868 -0.22501 -0.21535 -0.21459 -0.20893 RFO step: Lambda0=1.272757849D-08 Lambda=-9.25060442D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06791647 RMS(Int)= 0.00191573 Iteration 2 RMS(Cart)= 0.00391997 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69140 0.00037 0.00000 0.00036 0.00036 2.69176 R2 2.62035 0.00006 0.00000 0.00005 0.00005 2.62039 R3 2.03237 0.00001 0.00000 0.00009 0.00009 2.03246 R4 2.07016 0.00000 0.00000 -0.00035 -0.00035 2.06981 R5 2.80173 0.00017 0.00000 0.00086 0.00086 2.80258 R6 2.68878 0.00032 0.00000 0.00073 0.00073 2.68951 R7 2.07011 0.00006 0.00000 -0.00028 -0.00028 2.06983 R8 2.80593 0.00016 0.00000 0.00107 0.00107 2.80700 R9 2.03789 -0.00001 0.00000 -0.00034 -0.00034 2.03755 R10 2.28497 0.00012 0.00000 -0.00023 -0.00023 2.28473 R11 2.60345 -0.00006 0.00000 0.00058 0.00058 2.60404 R12 2.28501 -0.00003 0.00000 -0.00033 -0.00033 2.28468 R13 2.60893 -0.00003 0.00000 -0.00061 -0.00061 2.60832 R14 2.74731 0.00000 0.00000 -0.00001 -0.00001 2.74730 R15 2.74777 -0.00002 0.00000 0.00086 0.00086 2.74862 R16 2.07289 0.00010 0.00000 0.00238 0.00238 2.07527 R17 2.06904 -0.00001 0.00000 -0.00032 -0.00032 2.06872 R18 2.06789 0.00000 0.00000 -0.00058 -0.00058 2.06730 R19 2.06885 0.00000 0.00000 0.00015 0.00015 2.06900 R20 2.06879 0.00000 0.00000 -0.00013 -0.00013 2.06867 R21 2.06974 0.00000 0.00000 -0.00032 -0.00032 2.06942 A1 1.81108 0.00026 0.00000 0.00004 0.00003 1.81111 A2 2.19922 -0.00014 0.00000 -0.00024 -0.00025 2.19897 A3 2.26731 -0.00013 0.00000 -0.00044 -0.00044 2.26686 A4 2.09400 -0.00006 0.00000 0.00038 0.00038 2.09439 A5 2.14828 0.00015 0.00000 0.00004 0.00004 2.14832 A6 1.98715 -0.00013 0.00000 -0.00057 -0.00057 1.98657 A7 2.14043 0.00002 0.00000 -0.00034 -0.00035 2.14008 A8 2.11810 -0.00004 0.00000 -0.00342 -0.00343 2.11467 A9 1.96793 -0.00002 0.00000 0.00113 0.00112 1.96904 A10 1.80239 0.00014 0.00000 -0.00067 -0.00067 1.80171 A11 2.27679 -0.00007 0.00000 0.00006 0.00006 2.27685 A12 2.19892 -0.00007 0.00000 0.00026 0.00025 2.19917 A13 2.23570 0.00015 0.00000 0.00560 0.00560 2.24130 A14 1.91790 -0.00010 0.00000 -0.00475 -0.00475 1.91315 A15 2.12938 -0.00005 0.00000 -0.00086 -0.00086 2.12852 A16 2.27721 0.00010 0.00000 -0.00320 -0.00320 2.27401 A17 1.87304 -0.00011 0.00000 0.00065 0.00065 1.87369 A18 2.13195 0.00001 0.00000 0.00266 0.00265 2.13460 A19 2.03527 -0.00001 0.00000 -0.00018 -0.00018 2.03508 A20 2.03173 -0.00002 0.00000 -0.00183 -0.00183 2.02990 A21 1.88334 -0.00013 0.00000 -0.00570 -0.00570 1.87764 A22 1.92923 0.00002 0.00000 0.00095 0.00095 1.93019 A23 1.79283 0.00001 0.00000 0.00103 0.00103 1.79387 A24 1.93916 0.00005 0.00000 0.00194 0.00194 1.94110 A25 1.95417 0.00002 0.00000 0.00111 0.00111 1.95528 A26 1.95854 0.00001 0.00000 0.00028 0.00028 1.95882 A27 1.79193 -0.00001 0.00000 -0.00111 -0.00111 1.79083 A28 1.89168 0.00000 0.00000 0.00340 0.00340 1.89508 A29 1.92841 0.00000 0.00000 -0.00207 -0.00207 1.92634 A30 1.95510 0.00000 0.00000 0.00020 0.00020 1.95530 A31 1.95634 0.00000 0.00000 0.00000 -0.00001 1.95633 A32 1.93460 0.00000 0.00000 -0.00037 -0.00037 1.93423 D1 -2.36239 0.00002 0.00000 -0.00402 -0.00402 -2.36640 D2 1.14705 0.00018 0.00000 -0.00339 -0.00339 1.14366 D3 0.67492 -0.00009 0.00000 -0.01005 -0.01005 0.66487 D4 -2.09883 0.00007 0.00000 -0.00943 -0.00943 -2.10825 D5 0.35405 0.00001 0.00000 -0.00160 -0.00160 0.35244 D6 -2.68209 0.00004 0.00000 0.00200 0.00200 -2.68009 D7 -2.67754 0.00012 0.00000 0.00474 0.00474 -2.67280 D8 0.56951 0.00016 0.00000 0.00834 0.00834 0.57785 D9 0.15369 0.00000 0.00000 0.04563 0.04563 0.19932 D10 -3.03587 0.00003 0.00000 0.04825 0.04825 -2.98762 D11 -2.64036 0.00014 0.00000 0.04604 0.04604 -2.59432 D12 0.45327 0.00017 0.00000 0.04866 0.04866 0.50193 D13 1.03744 0.00006 0.00000 0.00748 0.00748 1.04492 D14 -2.20331 0.00003 0.00000 0.00408 0.00408 -2.19923 D15 -2.48553 -0.00007 0.00000 -0.00082 -0.00082 -2.48635 D16 0.55690 -0.00010 0.00000 -0.00422 -0.00422 0.55268 D17 2.59638 -0.00007 0.00000 -0.10046 -0.10046 2.49592 D18 -0.56695 -0.00007 0.00000 -0.10065 -0.10065 -0.66760 D19 -0.89201 -0.00018 0.00000 -0.10820 -0.10820 -1.00020 D20 2.22785 -0.00018 0.00000 -0.10839 -0.10839 2.11947 D21 3.11071 0.00001 0.00000 0.00454 0.00454 3.11525 D22 -0.05105 0.00002 0.00000 0.00446 0.00446 -0.04659 D23 3.02666 -0.00018 0.00000 -0.04896 -0.04896 2.97769 D24 -0.15803 -0.00015 0.00000 -0.04679 -0.04679 -0.20482 D25 2.88043 0.00001 0.00000 0.03829 0.03829 2.91872 D26 -1.33168 0.00001 0.00000 0.03945 0.03945 -1.29224 D27 0.79124 0.00001 0.00000 0.03989 0.03989 0.83112 D28 -1.32991 -0.00002 0.00000 -0.00069 -0.00069 -1.33061 D29 0.79379 -0.00002 0.00000 -0.00137 -0.00137 0.79242 D30 2.88644 0.00001 0.00000 0.00000 0.00000 2.88644 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.288647 0.001800 NO RMS Displacement 0.068620 0.001200 NO Predicted change in Energy=-4.913287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177931 2.628853 0.309824 2 6 0 -1.138353 1.767457 -0.293955 3 6 0 0.729682 0.839278 -0.598690 4 6 0 0.969056 1.852099 0.372115 5 1 0 -1.791818 2.146394 -1.087092 6 1 0 0.557962 1.064413 -1.656767 7 6 0 1.167186 -0.561938 -0.371528 8 6 0 -1.639061 0.531685 0.355379 9 8 0 0.603875 -1.584945 -0.684395 10 8 0 -1.509104 0.137386 1.490861 11 8 0 2.391833 -0.567546 0.260204 12 8 0 -2.390320 -0.149869 -0.580689 13 6 0 -2.803211 -1.496830 -0.219005 14 1 0 -1.929464 -2.152730 -0.330239 15 1 0 -3.187765 -1.519557 0.805697 16 1 0 -3.579358 -1.718522 -0.957396 17 6 0 2.949425 -1.869612 0.587736 18 1 0 3.984853 -1.627436 0.848460 19 1 0 2.397323 -2.281467 1.438564 20 1 0 2.888216 -2.538929 -0.276842 21 1 0 -0.319354 3.669685 0.540980 22 1 0 1.809272 1.897958 1.046288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424417 0.000000 3 C 2.202666 2.108065 0.000000 4 C 1.386653 2.211784 1.423225 0.000000 5 H 2.188326 1.095296 2.881848 3.136609 0.000000 6 H 2.618491 2.286704 1.095308 2.214907 2.648901 7 C 3.529125 3.278355 1.485402 2.533739 4.074652 8 C 2.556382 1.483063 2.572120 2.923362 2.170562 9 O 4.399521 3.798211 2.428998 3.614256 4.452460 10 O 3.061744 2.445437 3.141822 3.214516 3.280531 11 O 4.101599 4.268671 2.340854 2.809182 5.165618 12 O 3.661827 2.307764 3.273095 4.025061 2.426411 13 C 4.918640 3.665098 4.252399 5.078853 3.879377 14 H 5.132357 3.999380 4.011887 4.993333 4.367407 15 H 5.149203 4.026635 4.783597 5.369844 4.355515 16 H 5.663499 4.307053 5.023827 5.933380 4.260246 17 C 5.485779 5.542164 3.697695 4.221313 6.435272 18 H 5.977867 6.251212 4.333020 4.629157 7.166455 19 H 5.658377 5.647692 4.082950 4.501514 6.598014 20 H 6.037500 5.895636 4.021833 4.835850 6.671692 21 H 1.075530 2.233013 3.226535 2.234309 2.671925 22 H 2.241777 3.240645 2.234339 1.078228 4.192956 6 7 8 9 10 6 H 0.000000 7 C 2.160558 0.000000 8 C 3.026456 3.098293 0.000000 9 O 2.822538 1.209028 3.254537 0.000000 10 O 3.878106 3.334677 1.209000 3.487527 0.000000 11 O 3.114668 1.377998 4.179171 2.263661 4.150754 12 O 3.365233 3.587394 1.380264 3.321958 2.269444 13 C 4.463699 4.081830 2.408326 3.439853 2.696112 14 H 4.277497 3.481604 2.785766 2.620231 2.955967 15 H 5.174080 4.611777 2.609381 4.074455 2.456178 16 H 5.035004 4.920427 3.248317 4.194259 3.704633 17 C 4.400613 2.409684 5.184054 2.683459 4.972138 18 H 5.026510 3.250062 6.044281 3.712473 5.806104 19 H 4.915205 2.783245 5.037808 2.865057 4.594971 20 H 4.507589 2.622862 5.506778 2.508864 5.442781 21 H 3.519548 4.577019 3.409269 5.474033 3.846416 22 H 3.093070 2.910938 3.772937 4.071714 3.782708 11 12 13 14 15 11 O 0.000000 12 O 4.873453 0.000000 13 C 5.299216 1.454509 0.000000 14 H 4.640586 2.070403 1.098186 0.000000 15 H 5.686458 2.105714 1.094721 1.809581 0.000000 16 H 6.201807 2.004094 1.093970 1.817694 1.816983 17 C 1.453809 5.730236 5.820878 4.972564 6.151028 18 H 2.001780 6.698395 6.872725 6.053463 7.173557 19 H 2.079925 5.616282 5.514413 4.676144 5.672235 20 H 2.102657 5.801972 5.786334 4.833430 6.255283 21 H 5.038204 4.487319 5.782733 6.103441 5.935157 22 H 2.652549 4.947446 5.865198 5.681641 6.058686 16 17 18 19 20 16 H 0.000000 17 C 6.710832 0.000000 18 H 7.777319 1.094869 0.000000 19 H 6.463609 1.094691 1.815552 0.000000 20 H 6.554825 1.095092 1.816518 1.802742 0.000000 21 H 6.473448 6.432022 6.832293 6.603197 7.035924 22 H 6.791981 3.962928 4.147371 4.238782 4.754025 21 22 21 H 0.000000 22 H 2.815209 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 -0.825492 2.488959 0.089417 2 6 0 -1.530882 1.350732 -0.396203 3 6 0 0.507836 0.952784 -0.755652 4 6 0 0.494557 2.066364 0.130538 5 1 0 -2.296732 1.470184 -1.170076 6 1 0 0.236043 1.036717 -1.813378 7 6 0 1.328941 -0.250580 -0.465620 8 6 0 -1.638364 0.080626 0.361922 9 8 0 1.061785 -1.410854 -0.675720 10 8 0 -1.356078 -0.170698 1.510326 11 8 0 2.531481 0.132300 0.087713 12 8 0 -2.207294 -0.854111 -0.479336 13 6 0 -2.211429 -2.229420 -0.005937 14 1 0 -1.194505 -2.625475 -0.128485 15 1 0 -2.531212 -2.275616 1.040016 16 1 0 -2.924640 -2.714779 -0.678640 17 6 0 3.444217 -0.934957 0.463795 18 1 0 4.380482 -0.396512 0.643303 19 1 0 3.065343 -1.413976 1.372279 20 1 0 3.536717 -1.661879 -0.349996 21 1 0 -1.242684 3.465347 0.260830 22 1 0 1.315735 2.395856 0.746717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898187 0.7612218 0.5549861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7776085855 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 unfrozen Optimisation PM6 to transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.004219 0.001210 -0.009656 Ang= 1.22 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) = -0.151340973838 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.27D-01 Max=3.84D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.97D-02 Max=3.76D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.21D-02 Max=1.68D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.31D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.82D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.39D-05 Max=9.79D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.46D-05 Max=1.32D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=3.06D-06 Max=3.03D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=6.68D-07 Max=8.21D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.28D-07 Max=9.20D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=1.94D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.53D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 86.62 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. Calling FoFJK, ICntrl= 100127 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 -0.000001095 -0.000002679 0.000006599 2 6 0.000020151 0.000004783 -0.000027528 3 6 -0.000028141 0.000024974 0.000021170 4 6 0.000018928 -0.000016187 0.000003259 5 1 -0.000003705 0.000003533 0.000004559 6 1 0.000024768 0.000006589 -0.000006901 7 6 0.000092651 0.000038867 0.000007964 8 6 0.000013314 -0.000020637 0.000109051 9 8 0.000022693 -0.000074208 -0.000015630 10 8 -0.000033073 0.000029218 -0.000037118 11 8 -0.000055080 -0.000003554 -0.000040464 12 8 -0.000047919 0.000011226 -0.000035636 13 6 -0.000085759 0.000013645 0.000001951 14 1 0.000061779 -0.000032737 0.000011474 15 1 0.000002315 0.000001944 -0.000008411 16 1 -0.000002203 0.000004272 0.000006752 17 6 0.000009465 -0.000000800 0.000001184 18 1 0.000002734 -0.000004792 0.000004845 19 1 -0.000003040 0.000002006 0.000001805 20 1 0.000003703 0.000001930 -0.000001889 21 1 0.000000443 0.000000647 -0.000002294 22 1 -0.000012927 0.000011960 -0.000004741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109051 RMS 0.000029731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295284 RMS 0.000065445 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.28262 0.00026 0.00123 0.00181 0.00536 Eigenvalues --- 0.01143 0.01244 0.01529 0.01834 0.02719 Eigenvalues --- 0.03366 0.04878 0.05125 0.05932 0.06005 Eigenvalues --- 0.06016 0.06042 0.06213 0.07110 0.08884 Eigenvalues --- 0.09205 0.10003 0.10109 0.11361 0.11434 Eigenvalues --- 0.12991 0.13375 0.14053 0.14286 0.14318 Eigenvalues --- 0.14598 0.14874 0.15011 0.17356 0.17885 Eigenvalues --- 0.19147 0.20712 0.21485 0.22015 0.25866 Eigenvalues --- 0.25878 0.26265 0.26280 0.26607 0.26997 Eigenvalues --- 0.27234 0.27601 0.27693 0.28869 0.36005 Eigenvalues --- 0.36155 0.39735 0.40182 0.49820 0.50304 Eigenvalues --- 0.51080 0.58003 0.76783 0.91090 0.91462 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 R6 1 -0.39867 -0.39405 0.30118 -0.26817 0.25657 R1 D4 D13 A11 A3 1 0.25111 0.22733 0.22527 0.21262 0.20123 RFO step: Lambda0=1.770530867D-07 Lambda=-2.37510778D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01066978 RMS(Int)= 0.00007080 Iteration 2 RMS(Cart)= 0.00007446 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69176 0.00003 0.00000 -0.00003 -0.00003 2.69173 R2 2.62039 0.00007 0.00000 0.00008 0.00008 2.62047 R3 2.03246 0.00000 0.00000 0.00000 0.00000 2.03245 R4 2.06981 0.00000 0.00000 0.00004 0.00004 2.06985 R5 2.80258 0.00005 0.00000 -0.00001 -0.00001 2.80257 R6 2.68951 0.00001 0.00000 -0.00017 -0.00017 2.68934 R7 2.06983 0.00000 0.00000 0.00007 0.00007 2.06990 R8 2.80700 0.00005 0.00000 0.00007 0.00007 2.80707 R9 2.03755 -0.00001 0.00000 -0.00004 -0.00004 2.03752 R10 2.28473 0.00006 0.00000 -0.00003 -0.00003 2.28470 R11 2.60404 -0.00005 0.00000 -0.00001 -0.00001 2.60403 R12 2.28468 -0.00005 0.00000 -0.00008 -0.00008 2.28460 R13 2.60832 0.00006 0.00000 0.00021 0.00021 2.60853 R14 2.74730 0.00001 0.00000 0.00000 0.00000 2.74730 R15 2.74862 0.00002 0.00000 -0.00003 -0.00003 2.74860 R16 2.07527 0.00007 0.00000 0.00003 0.00003 2.07530 R17 2.06872 -0.00001 0.00000 -0.00005 -0.00005 2.06867 R18 2.06730 0.00000 0.00000 0.00002 0.00002 2.06732 R19 2.06900 0.00000 0.00000 0.00002 0.00002 2.06902 R20 2.06867 0.00000 0.00000 0.00003 0.00003 2.06870 R21 2.06942 0.00000 0.00000 -0.00014 -0.00014 2.06929 A1 1.81111 0.00030 0.00000 -0.00003 -0.00003 1.81109 A2 2.19897 -0.00014 0.00000 0.00003 0.00003 2.19900 A3 2.26686 -0.00016 0.00000 -0.00004 -0.00004 2.26683 A4 2.09439 -0.00002 0.00000 -0.00010 -0.00010 2.09428 A5 2.14832 0.00003 0.00000 -0.00022 -0.00022 2.14810 A6 1.98657 -0.00004 0.00000 -0.00015 -0.00015 1.98643 A7 2.14008 0.00000 0.00000 -0.00015 -0.00015 2.13993 A8 2.11467 -0.00002 0.00000 0.00013 0.00013 2.11480 A9 1.96904 -0.00001 0.00000 -0.00033 -0.00033 1.96872 A10 1.80171 0.00022 0.00000 -0.00001 -0.00001 1.80171 A11 2.27685 -0.00011 0.00000 -0.00015 -0.00015 2.27670 A12 2.19917 -0.00009 0.00000 0.00018 0.00018 2.19935 A13 2.24130 0.00008 0.00000 0.00030 0.00030 2.24160 A14 1.91315 -0.00004 0.00000 -0.00019 -0.00019 1.91296 A15 2.12852 -0.00004 0.00000 -0.00012 -0.00012 2.12841 A16 2.27401 0.00000 0.00000 0.00025 0.00025 2.27426 A17 1.87369 0.00000 0.00000 -0.00003 -0.00003 1.87365 A18 2.13460 0.00000 0.00000 -0.00025 -0.00025 2.13435 A19 2.03508 0.00002 0.00000 -0.00021 -0.00021 2.03487 A20 2.02990 -0.00001 0.00000 -0.00009 -0.00009 2.02981 A21 1.87764 -0.00001 0.00000 0.00077 0.00077 1.87841 A22 1.93019 -0.00001 0.00000 -0.00036 -0.00036 1.92983 A23 1.79387 0.00000 0.00000 -0.00020 -0.00020 1.79366 A24 1.94110 -0.00001 0.00000 -0.00025 -0.00025 1.94085 A25 1.95528 0.00002 0.00000 0.00002 0.00002 1.95530 A26 1.95882 0.00000 0.00000 0.00006 0.00006 1.95888 A27 1.79083 0.00001 0.00000 -0.00033 -0.00033 1.79050 A28 1.89508 -0.00001 0.00000 0.00116 0.00116 1.89624 A29 1.92634 0.00000 0.00000 -0.00089 -0.00089 1.92544 A30 1.95530 0.00000 0.00000 -0.00003 -0.00003 1.95527 A31 1.95633 0.00000 0.00000 0.00012 0.00012 1.95645 A32 1.93423 0.00000 0.00000 -0.00004 -0.00004 1.93419 D1 -2.36640 0.00003 0.00000 0.00012 0.00012 -2.36629 D2 1.14366 0.00013 0.00000 0.00170 0.00170 1.14535 D3 0.66487 0.00002 0.00000 -0.00017 -0.00017 0.66470 D4 -2.10825 0.00012 0.00000 0.00141 0.00141 -2.10684 D5 0.35244 0.00011 0.00000 0.00060 0.00060 0.35304 D6 -2.68009 -0.00001 0.00000 0.00035 0.00035 -2.67974 D7 -2.67280 0.00012 0.00000 0.00089 0.00089 -2.67191 D8 0.57785 0.00000 0.00000 0.00065 0.00065 0.57849 D9 0.19932 -0.00002 0.00000 -0.00411 -0.00411 0.19521 D10 -2.98762 -0.00009 0.00000 -0.00517 -0.00517 -2.99279 D11 -2.59432 0.00007 0.00000 -0.00262 -0.00262 -2.59694 D12 0.50193 -0.00001 0.00000 -0.00368 -0.00368 0.49825 D13 1.04492 -0.00006 0.00000 -0.00076 -0.00076 1.04416 D14 -2.19923 0.00005 0.00000 -0.00056 -0.00056 -2.19979 D15 -2.48635 -0.00015 0.00000 -0.00190 -0.00190 -2.48825 D16 0.55268 -0.00004 0.00000 -0.00170 -0.00170 0.55098 D17 2.49592 0.00006 0.00000 0.00110 0.00110 2.49701 D18 -0.66760 0.00004 0.00000 0.00096 0.00096 -0.66664 D19 -1.00020 -0.00002 0.00000 0.00009 0.00009 -1.00012 D20 2.11947 -0.00004 0.00000 -0.00005 -0.00005 2.11941 D21 3.11525 0.00001 0.00000 0.00080 0.00080 3.11605 D22 -0.04659 -0.00001 0.00000 0.00068 0.00068 -0.04591 D23 2.97769 0.00007 0.00000 0.00489 0.00489 2.98258 D24 -0.20482 0.00000 0.00000 0.00395 0.00395 -0.20087 D25 2.91872 0.00001 0.00000 0.01681 0.01681 2.93554 D26 -1.29224 0.00001 0.00000 0.01713 0.01713 -1.27511 D27 0.83112 0.00000 0.00000 0.01727 0.01727 0.84840 D28 -1.33061 0.00002 0.00000 0.00558 0.00558 -1.32503 D29 0.79242 0.00001 0.00000 0.00555 0.00555 0.79796 D30 2.88644 0.00000 0.00000 0.00533 0.00533 2.89177 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.047668 0.001800 NO RMS Displacement 0.010673 0.001200 NO Predicted change in Energy=-1.099018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178122 2.626467 0.309213 2 6 0 -1.137244 1.764403 -0.295640 3 6 0 0.732089 0.837905 -0.598589 4 6 0 0.969311 1.850415 0.372940 5 1 0 -1.789887 2.142923 -1.089678 6 1 0 0.561154 1.063577 -1.656716 7 6 0 1.172219 -0.562709 -0.372550 8 6 0 -1.639292 0.529530 0.354355 9 8 0 0.611664 -1.586682 -0.687131 10 8 0 -1.508717 0.134779 1.489564 11 8 0 2.396211 -0.566281 0.260455 12 8 0 -2.394170 -0.150032 -0.580409 13 6 0 -2.814564 -1.493819 -0.215634 14 1 0 -1.943415 -2.154417 -0.319328 15 1 0 -3.204585 -1.510513 0.807089 16 1 0 -3.587816 -1.714941 -0.957236 17 6 0 2.956558 -1.867622 0.586159 18 1 0 3.986076 -1.620985 0.865490 19 1 0 2.393945 -2.291125 1.424310 20 1 0 2.913441 -2.529130 -0.285402 21 1 0 -0.320385 3.667289 0.539893 22 1 0 1.808474 1.896796 1.048355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424400 0.000000 3 C 2.202622 2.108218 0.000000 4 C 1.386694 2.211780 1.423137 0.000000 5 H 2.188264 1.095316 2.881771 3.136557 0.000000 6 H 2.618021 2.286535 1.095345 2.214771 2.648380 7 C 3.529740 3.279479 1.485437 2.533790 4.075388 8 C 2.556209 1.483057 2.574227 2.924020 2.170472 9 O 4.400806 3.800226 2.429190 3.614595 4.454149 10 O 3.061409 2.445531 3.142608 3.214169 3.280882 11 O 4.101611 4.269266 2.340725 2.808757 5.165855 12 O 3.662137 2.307817 3.278696 4.027861 2.425315 13 C 4.919659 3.665490 4.261729 5.084095 3.878118 14 H 5.134996 4.000953 4.023717 5.000189 4.368540 15 H 5.149949 4.026784 4.794622 5.376405 4.352780 16 H 5.663721 4.306838 5.030629 5.937048 4.258309 17 C 5.486325 5.543319 3.697535 4.221186 6.435964 18 H 5.974181 6.249598 4.333370 4.625375 7.165991 19 H 5.660538 5.645780 4.079793 4.504145 6.594344 20 H 6.040821 5.902760 4.024090 4.836680 6.678041 21 H 1.075528 2.233013 3.226338 2.234327 2.671822 22 H 2.241722 3.240541 2.234341 1.078208 4.192848 6 7 8 9 10 6 H 0.000000 7 C 2.160390 0.000000 8 C 3.028461 3.102575 0.000000 9 O 2.822502 1.209010 3.260345 0.000000 10 O 3.878932 3.337870 1.208957 3.492484 0.000000 11 O 3.114388 1.377993 4.182691 2.263569 4.153391 12 O 3.371235 3.596198 1.380373 3.333225 2.269346 13 C 4.473529 4.097075 2.408338 3.459764 2.695415 14 H 4.291498 3.499077 2.783866 2.643109 2.949826 15 H 5.184310 4.631015 2.610917 4.099055 2.459416 16 H 5.042161 4.932284 3.248794 4.210111 3.705529 17 C 4.400042 2.409520 5.188632 2.683044 4.976388 18 H 5.029760 3.251228 6.044066 3.714628 5.802149 19 H 4.909773 2.776463 5.036656 2.851482 4.595655 20 H 4.507915 2.627977 5.521962 2.519479 5.459158 21 H 3.518738 4.577477 3.408734 5.475263 3.846119 22 H 3.093133 2.910834 3.773347 4.071718 3.781948 11 12 13 14 15 11 O 0.000000 12 O 4.881400 0.000000 13 C 5.314052 1.454495 0.000000 14 H 4.657325 2.070967 1.098200 0.000000 15 H 5.706075 2.105430 1.094695 1.809414 0.000000 16 H 6.213756 2.003928 1.093978 1.817724 1.817003 17 C 1.453809 5.739450 5.838531 4.991181 6.175437 18 H 2.001534 6.705361 6.887212 6.070189 7.191746 19 H 2.080781 5.615089 5.518485 4.676714 5.686287 20 H 2.101966 5.823906 5.821235 4.871407 6.297727 21 H 5.037965 4.486379 5.781762 6.104486 5.932928 22 H 2.651975 4.950212 5.870810 5.688546 6.066196 16 17 18 19 20 16 H 0.000000 17 C 6.725638 0.000000 18 H 7.790699 1.094880 0.000000 19 H 6.464148 1.094708 1.815557 0.000000 20 H 6.586395 1.095020 1.816542 1.802675 0.000000 21 H 6.471931 6.432397 6.827698 6.607002 7.038064 22 H 6.796101 3.962646 4.141277 4.245327 4.752755 21 22 21 H 0.000000 22 H 2.815177 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 -0.818371 2.489465 0.089639 2 6 0 -1.525614 1.353221 -0.397878 3 6 0 0.512929 0.951150 -0.754620 4 6 0 0.500625 2.063659 0.132787 5 1 0 -2.289749 1.475052 -1.173102 6 1 0 0.242648 1.036987 -1.812618 7 6 0 1.332417 -0.253650 -0.465791 8 6 0 -1.639019 0.083764 0.360461 9 8 0 1.064621 -1.413330 -0.678235 10 8 0 -1.357511 -0.169085 1.508676 11 8 0 2.534665 0.127185 0.089574 12 8 0 -2.214313 -0.847906 -0.480048 13 6 0 -2.230971 -2.222105 -0.003753 14 1 0 -1.216092 -2.625900 -0.117833 15 1 0 -2.558534 -2.263501 1.039965 16 1 0 -2.942789 -2.703947 -0.680458 17 6 0 3.446214 -0.941724 0.463835 18 1 0 4.377900 -0.402113 0.662692 19 1 0 3.057905 -1.434889 1.360712 20 1 0 3.551867 -1.656802 -0.358704 21 1 0 -1.233450 3.466814 0.260686 22 1 0 1.321344 2.390711 0.750840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912326 0.7585301 0.5538092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6179154584 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 unfrozen Optimisation PM6 to transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000166 0.000215 0.001439 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151342103841 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.27D-01 Max=3.84D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.97D-02 Max=3.77D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.21D-02 Max=1.68D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.31D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.82D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.38D-05 Max=9.79D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.46D-05 Max=1.32D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=3.06D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=6.68D-07 Max=8.20D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.29D-07 Max=9.26D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=1.95D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 86.65 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. Calling FoFJK, ICntrl= 100127 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 -0.000000097 0.000000025 -0.000000026 2 6 -0.000000008 0.000000281 0.000000225 3 6 0.000000356 -0.000000289 0.000000237 4 6 0.000000039 -0.000000045 -0.000000158 5 1 -0.000000017 0.000000080 -0.000000034 6 1 -0.000000046 -0.000000010 -0.000000021 7 6 0.000001196 0.000001910 -0.000000263 8 6 -0.000000445 -0.000000305 -0.000000002 9 8 0.000000955 -0.000000976 -0.000000505 10 8 0.000000040 0.000000154 0.000000065 11 8 -0.000001961 -0.000000996 -0.000000379 12 8 -0.000000377 0.000000345 0.000000258 13 6 -0.000001716 0.000000224 -0.000000361 14 1 0.000000012 -0.000000543 0.000000501 15 1 0.000000007 0.000000067 -0.000000174 16 1 -0.000000099 -0.000000080 0.000000104 17 6 0.000001813 0.000000821 0.000000556 18 1 0.000000606 -0.000001085 0.000000243 19 1 -0.000000412 0.000000175 0.000000155 20 1 0.000000155 0.000000206 -0.000000350 21 1 -0.000000008 0.000000015 -0.000000072 22 1 0.000000008 0.000000027 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011414 RMS 0.000002388 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28588 0.00025 0.00120 0.00174 0.00504 Eigenvalues --- 0.01135 0.01221 0.01528 0.01830 0.02719 Eigenvalues --- 0.03355 0.04871 0.05103 0.05924 0.06004 Eigenvalues --- 0.06015 0.06042 0.06192 0.07082 0.08883 Eigenvalues --- 0.09191 0.10005 0.10107 0.11361 0.11433 Eigenvalues --- 0.12986 0.13368 0.14029 0.14283 0.14309 Eigenvalues --- 0.14559 0.14865 0.14994 0.17317 0.17806 Eigenvalues --- 0.19037 0.20626 0.21466 0.21987 0.25863 Eigenvalues --- 0.25877 0.26266 0.26283 0.26603 0.26997 Eigenvalues --- 0.27217 0.27601 0.27692 0.28860 0.35996 Eigenvalues --- 0.36150 0.39728 0.40159 0.49630 0.50265 Eigenvalues --- 0.51034 0.57993 0.76506 0.91100 0.91465 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 R6 1 -0.40054 -0.39717 0.29731 -0.26827 0.25672 R1 D13 D4 A11 A3 1 0.25087 0.22532 0.22413 0.21324 0.20274 RFO step: Lambda0=3.604386511D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065599 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R2 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R3 2.03245 0.00000 0.00000 0.00000 0.00000 2.03245 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.80257 0.00000 0.00000 0.00000 0.00000 2.80257 R6 2.68934 0.00000 0.00000 -0.00001 -0.00001 2.68933 R7 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R8 2.80707 0.00000 0.00000 0.00000 0.00000 2.80707 R9 2.03752 0.00000 0.00000 0.00000 0.00000 2.03752 R10 2.28470 0.00000 0.00000 0.00000 0.00000 2.28469 R11 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74730 0.00000 0.00000 0.00000 0.00000 2.74730 R15 2.74860 0.00000 0.00000 -0.00001 -0.00001 2.74859 R16 2.07530 0.00000 0.00000 -0.00002 -0.00002 2.07528 R17 2.06867 0.00000 0.00000 0.00000 0.00000 2.06868 R18 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R19 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R20 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R21 2.06929 0.00000 0.00000 0.00000 0.00000 2.06928 A1 1.81109 0.00001 0.00000 0.00000 0.00000 1.81108 A2 2.19900 -0.00001 0.00000 0.00000 0.00000 2.19900 A3 2.26683 -0.00001 0.00000 0.00000 0.00000 2.26683 A4 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09427 A5 2.14810 0.00000 0.00000 0.00000 0.00000 2.14810 A6 1.98643 0.00000 0.00000 -0.00001 -0.00001 1.98642 A7 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A8 2.11480 0.00000 0.00000 0.00001 0.00001 2.11481 A9 1.96872 0.00000 0.00000 -0.00001 -0.00001 1.96871 A10 1.80171 0.00001 0.00000 0.00000 0.00000 1.80171 A11 2.27670 0.00000 0.00000 0.00000 0.00000 2.27670 A12 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 A13 2.24160 0.00000 0.00000 -0.00001 -0.00001 2.24159 A14 1.91296 0.00000 0.00000 0.00001 0.00001 1.91298 A15 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A16 2.27426 0.00000 0.00000 0.00002 0.00002 2.27428 A17 1.87365 0.00000 0.00000 -0.00001 -0.00001 1.87365 A18 2.13435 0.00000 0.00000 -0.00002 -0.00002 2.13433 A19 2.03487 0.00000 0.00000 -0.00001 -0.00001 2.03486 A20 2.02981 0.00000 0.00000 0.00002 0.00002 2.02982 A21 1.87841 0.00000 0.00000 0.00005 0.00005 1.87847 A22 1.92983 0.00000 0.00000 -0.00001 -0.00001 1.92982 A23 1.79366 0.00000 0.00000 -0.00001 -0.00001 1.79365 A24 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94083 A25 1.95530 0.00000 0.00000 -0.00001 -0.00001 1.95529 A26 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 A27 1.79050 0.00000 0.00000 0.00000 0.00000 1.79050 A28 1.89624 0.00000 0.00000 0.00004 0.00004 1.89628 A29 1.92544 0.00000 0.00000 -0.00004 -0.00004 1.92540 A30 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A31 1.95645 0.00000 0.00000 0.00000 0.00000 1.95646 A32 1.93419 0.00000 0.00000 0.00000 0.00000 1.93419 D1 -2.36629 0.00000 0.00000 0.00001 0.00001 -2.36628 D2 1.14535 0.00000 0.00000 0.00008 0.00008 1.14543 D3 0.66470 0.00000 0.00000 0.00000 0.00000 0.66471 D4 -2.10684 0.00000 0.00000 0.00007 0.00007 -2.10677 D5 0.35304 0.00000 0.00000 0.00002 0.00002 0.35306 D6 -2.67974 0.00000 0.00000 0.00003 0.00003 -2.67971 D7 -2.67191 0.00000 0.00000 0.00003 0.00003 -2.67189 D8 0.57849 0.00000 0.00000 0.00003 0.00003 0.57853 D9 0.19521 0.00000 0.00000 -0.00038 -0.00038 0.19483 D10 -2.99279 0.00000 0.00000 -0.00043 -0.00043 -2.99322 D11 -2.59694 0.00000 0.00000 -0.00032 -0.00032 -2.59726 D12 0.49825 0.00000 0.00000 -0.00037 -0.00037 0.49788 D13 1.04416 0.00000 0.00000 -0.00005 -0.00005 1.04411 D14 -2.19979 0.00000 0.00000 -0.00005 -0.00005 -2.19984 D15 -2.48825 0.00000 0.00000 -0.00005 -0.00005 -2.48830 D16 0.55098 0.00000 0.00000 -0.00005 -0.00005 0.55093 D17 2.49701 0.00000 0.00000 0.00039 0.00039 2.49740 D18 -0.66664 0.00000 0.00000 0.00039 0.00039 -0.66625 D19 -1.00012 0.00000 0.00000 0.00039 0.00039 -0.99972 D20 2.11941 0.00000 0.00000 0.00039 0.00039 2.11981 D21 3.11605 0.00000 0.00000 0.00004 0.00004 3.11609 D22 -0.04591 0.00000 0.00000 0.00004 0.00004 -0.04587 D23 2.98258 0.00000 0.00000 0.00043 0.00043 2.98301 D24 -0.20087 0.00000 0.00000 0.00038 0.00038 -0.20049 D25 2.93554 0.00000 0.00000 0.00062 0.00062 2.93616 D26 -1.27511 0.00000 0.00000 0.00064 0.00064 -1.27447 D27 0.84840 0.00000 0.00000 0.00064 0.00064 0.84904 D28 -1.32503 0.00000 0.00000 0.00011 0.00011 -1.32492 D29 0.79796 0.00000 0.00000 0.00011 0.00011 0.79807 D30 2.89177 0.00000 0.00000 0.00010 0.00010 2.89187 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002487 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-3.352243D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178127 2.626307 0.309196 2 6 0 -1.137156 1.764170 -0.295699 3 6 0 0.732290 0.837896 -0.598699 4 6 0 0.969387 1.850370 0.372894 5 1 0 -1.789825 2.142665 -1.089730 6 1 0 0.561308 1.063619 -1.656809 7 6 0 1.172608 -0.562675 -0.372781 8 6 0 -1.639147 0.529268 0.354281 9 8 0 0.612347 -1.586683 -0.687766 10 8 0 -1.508320 0.134347 1.489403 11 8 0 2.396379 -0.566155 0.260655 12 8 0 -2.394393 -0.150073 -0.580349 13 6 0 -2.815308 -1.493654 -0.215430 14 1 0 -1.944452 -2.154639 -0.319025 15 1 0 -3.205346 -1.510070 0.807292 16 1 0 -3.588645 -1.714547 -0.957015 17 6 0 2.956863 -1.867465 0.586245 18 1 0 3.986044 -1.620620 0.866630 19 1 0 2.393643 -2.291598 1.423671 20 1 0 2.914757 -2.528533 -0.285696 21 1 0 -0.320498 3.667104 0.539916 22 1 0 1.808534 1.896794 1.048329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424400 0.000000 3 C 2.202622 2.108227 0.000000 4 C 1.386695 2.211780 1.423134 0.000000 5 H 2.188258 1.095318 2.881770 3.136552 0.000000 6 H 2.618002 2.286520 1.095346 2.214768 2.648348 7 C 3.529757 3.279505 1.485436 2.533795 4.075400 8 C 2.556206 1.483055 2.574323 2.924057 2.170466 9 O 4.400917 3.800354 2.429178 3.614666 4.454216 10 O 3.061400 2.445542 3.142529 3.214088 3.280932 11 O 4.101494 4.269170 2.340735 2.808647 5.165806 12 O 3.662160 2.307812 3.279111 4.028084 2.425205 13 C 4.919760 3.665522 4.262450 5.084539 3.877994 14 H 5.135369 4.001166 4.024728 5.000931 4.368606 15 H 5.149929 4.026741 4.795283 5.376770 4.352570 16 H 5.663739 4.306810 5.031286 5.937420 4.258104 17 C 5.486247 5.543247 3.697539 4.221123 6.435921 18 H 5.973896 6.249399 4.333406 4.625123 7.165914 19 H 5.660551 5.645531 4.079682 4.504280 6.594033 20 H 6.040878 5.902999 4.024175 4.836631 6.678297 21 H 1.075528 2.233012 3.226333 2.234328 2.671813 22 H 2.241724 3.240538 2.234338 1.078209 4.192843 6 7 8 9 10 6 H 0.000000 7 C 2.160382 0.000000 8 C 3.028534 3.102728 0.000000 9 O 2.822367 1.209008 3.260726 0.000000 10 O 3.878861 3.337805 1.208958 3.492740 0.000000 11 O 3.114533 1.377995 4.182605 2.263570 4.152975 12 O 3.371645 3.596779 1.380374 3.334047 2.269337 13 C 4.474233 4.098164 2.408347 3.461296 2.695377 14 H 4.292516 3.500472 2.783865 2.644951 2.949590 15 H 5.184916 4.632128 2.610957 4.100713 2.459528 16 H 5.042820 4.933322 3.248807 4.211553 3.705553 17 C 4.400140 2.409518 5.188588 2.683039 4.976023 18 H 5.030080 3.251279 6.043782 3.714719 5.801361 19 H 4.909612 2.776210 5.036295 2.850980 4.595089 20 H 4.508019 2.628168 5.522478 2.519888 5.459443 21 H 3.518709 4.577490 3.408711 5.475371 3.846144 22 H 3.093141 2.910832 3.773372 4.071793 3.781836 11 12 13 14 15 11 O 0.000000 12 O 4.881794 0.000000 13 C 5.314940 1.454491 0.000000 14 H 4.658554 2.070995 1.098190 0.000000 15 H 5.706935 2.105417 1.094696 1.809396 0.000000 16 H 6.214663 2.003920 1.093980 1.817713 1.817005 17 C 1.453808 5.739888 5.839553 4.992482 6.176521 18 H 2.001534 6.705687 6.888060 6.071388 7.192485 19 H 2.080809 5.614936 5.518744 4.677052 5.686773 20 H 2.101938 5.825029 5.823191 4.873687 6.299806 21 H 5.037846 4.486299 5.781700 6.104728 5.932703 22 H 2.651813 4.950439 5.871298 5.689347 6.066614 16 17 18 19 20 16 H 0.000000 17 C 6.726717 0.000000 18 H 7.791690 1.094880 0.000000 19 H 6.464397 1.094709 1.815558 0.000000 20 H 6.588436 1.095018 1.816540 1.802674 0.000000 21 H 6.471766 6.432316 6.827376 6.607095 7.038070 22 H 6.796523 3.962553 4.140865 4.245687 4.752565 21 22 21 H 0.000000 22 H 2.815183 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 -0.817837 2.489526 0.089735 2 6 0 -1.525243 1.353417 -0.397860 3 6 0 0.513251 0.951101 -0.754655 4 6 0 0.501098 2.063528 0.132851 5 1 0 -2.289355 1.475424 -1.173081 6 1 0 0.242947 1.037065 -1.812638 7 6 0 1.332604 -0.253824 -0.465974 8 6 0 -1.638907 0.083959 0.360432 9 8 0 1.064804 -1.413419 -0.678867 10 8 0 -1.357191 -0.169086 1.508555 11 8 0 2.534718 0.126768 0.089851 12 8 0 -2.214825 -0.847431 -0.479963 13 6 0 -2.232376 -2.221569 -0.003538 14 1 0 -1.217765 -2.626051 -0.117471 15 1 0 -2.560057 -2.262646 1.040156 16 1 0 -2.944447 -2.703025 -0.680256 17 6 0 3.446119 -0.942313 0.463978 18 1 0 4.377597 -0.402743 0.663918 19 1 0 3.057237 -1.436231 1.360195 20 1 0 3.552443 -1.656732 -0.359045 21 1 0 -1.232776 3.466924 0.260847 22 1 0 1.321861 2.390404 0.750941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912751 0.7583969 0.5537610 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6095029672 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 unfrozen Optimisation PM6 to transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000002 0.000109 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151342107203 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.27D-01 Max=3.84D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.98D-02 Max=3.77D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.21D-02 Max=1.68D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.31D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.82D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.39D-05 Max=9.79D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.46D-05 Max=1.32D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=3.07D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=6.68D-07 Max=8.20D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.29D-07 Max=9.27D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=1.95D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 86.66 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. Calling FoFJK, ICntrl= 100127 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 0.000000066 -0.000000001 0.000000038 2 6 0.000000018 -0.000000071 -0.000000041 3 6 -0.000000060 -0.000000002 -0.000000025 4 6 -0.000000027 0.000000069 0.000000021 5 1 0.000000007 -0.000000005 -0.000000007 6 1 0.000000014 0.000000003 -0.000000006 7 6 0.000000005 -0.000000001 0.000000010 8 6 -0.000000013 0.000000018 0.000000009 9 8 0.000000005 -0.000000013 -0.000000006 10 8 0.000000003 -0.000000003 0.000000002 11 8 -0.000000010 0.000000003 0.000000001 12 8 -0.000000008 0.000000004 0.000000002 13 6 -0.000000004 0.000000000 -0.000000003 14 1 -0.000000001 -0.000000006 0.000000002 15 1 0.000000001 0.000000001 0.000000000 16 1 0.000000000 0.000000001 0.000000000 17 6 0.000000001 -0.000000002 -0.000000003 18 1 0.000000003 -0.000000001 -0.000000001 19 1 0.000000000 0.000000003 0.000000002 20 1 -0.000000001 -0.000000002 0.000000000 21 1 -0.000000002 -0.000000003 0.000000011 22 1 0.000000003 0.000000005 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000071 RMS 0.000000019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000092 RMS 0.000000017 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28608 0.00024 0.00120 0.00174 0.00502 Eigenvalues --- 0.01134 0.01219 0.01528 0.01830 0.02719 Eigenvalues --- 0.03354 0.04871 0.05101 0.05923 0.06004 Eigenvalues --- 0.06015 0.06042 0.06191 0.07080 0.08883 Eigenvalues --- 0.09190 0.10006 0.10107 0.11361 0.11433 Eigenvalues --- 0.12987 0.13368 0.14027 0.14283 0.14308 Eigenvalues --- 0.14556 0.14864 0.14993 0.17316 0.17802 Eigenvalues --- 0.19030 0.20621 0.21465 0.21986 0.25863 Eigenvalues --- 0.25877 0.26266 0.26283 0.26603 0.26997 Eigenvalues --- 0.27216 0.27601 0.27692 0.28860 0.35995 Eigenvalues --- 0.36150 0.39728 0.40157 0.49618 0.50264 Eigenvalues --- 0.51032 0.57992 0.76489 0.91100 0.91465 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 R6 1 0.40065 0.39737 -0.29706 0.26826 -0.25672 R1 D13 D4 A11 A3 1 -0.25085 -0.22532 -0.22393 -0.21328 -0.20284 RFO step: Lambda0=5.892508703D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R2 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R3 2.03245 0.00000 0.00000 0.00000 0.00000 2.03245 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.80257 0.00000 0.00000 0.00000 0.00000 2.80257 R6 2.68933 0.00000 0.00000 0.00000 0.00000 2.68933 R7 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R8 2.80707 0.00000 0.00000 0.00000 0.00000 2.80707 R9 2.03752 0.00000 0.00000 0.00000 0.00000 2.03752 R10 2.28469 0.00000 0.00000 0.00000 0.00000 2.28469 R11 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74730 0.00000 0.00000 0.00000 0.00000 2.74730 R15 2.74859 0.00000 0.00000 0.00000 0.00000 2.74859 R16 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R17 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R18 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R19 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R20 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R21 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A1 1.81108 0.00000 0.00000 0.00000 0.00000 1.81108 A2 2.19900 0.00000 0.00000 0.00000 0.00000 2.19900 A3 2.26683 0.00000 0.00000 0.00000 0.00000 2.26683 A4 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A5 2.14810 0.00000 0.00000 0.00000 0.00000 2.14810 A6 1.98642 0.00000 0.00000 0.00000 0.00000 1.98642 A7 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A8 2.11481 0.00000 0.00000 0.00000 0.00000 2.11481 A9 1.96871 0.00000 0.00000 0.00000 0.00000 1.96871 A10 1.80171 0.00000 0.00000 0.00000 0.00000 1.80171 A11 2.27670 0.00000 0.00000 0.00000 0.00000 2.27670 A12 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 A13 2.24159 0.00000 0.00000 0.00000 0.00000 2.24159 A14 1.91298 0.00000 0.00000 0.00000 0.00000 1.91298 A15 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A16 2.27428 0.00000 0.00000 0.00000 0.00000 2.27428 A17 1.87365 0.00000 0.00000 0.00000 0.00000 1.87365 A18 2.13433 0.00000 0.00000 0.00000 0.00000 2.13433 A19 2.03486 0.00000 0.00000 0.00000 0.00000 2.03486 A20 2.02982 0.00000 0.00000 0.00000 0.00000 2.02982 A21 1.87847 0.00000 0.00000 0.00000 0.00000 1.87847 A22 1.92982 0.00000 0.00000 0.00000 0.00000 1.92982 A23 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A24 1.94083 0.00000 0.00000 0.00000 0.00000 1.94083 A25 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A26 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 A27 1.79050 0.00000 0.00000 0.00000 0.00000 1.79050 A28 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A29 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A30 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A31 1.95646 0.00000 0.00000 0.00000 0.00000 1.95646 A32 1.93419 0.00000 0.00000 0.00000 0.00000 1.93419 D1 -2.36628 0.00000 0.00000 0.00000 0.00000 -2.36628 D2 1.14543 0.00000 0.00000 0.00000 0.00000 1.14543 D3 0.66471 0.00000 0.00000 0.00000 0.00000 0.66471 D4 -2.10677 0.00000 0.00000 0.00000 0.00000 -2.10677 D5 0.35306 0.00000 0.00000 0.00000 0.00000 0.35306 D6 -2.67971 0.00000 0.00000 0.00000 0.00000 -2.67971 D7 -2.67189 0.00000 0.00000 0.00000 0.00000 -2.67189 D8 0.57853 0.00000 0.00000 0.00000 0.00000 0.57853 D9 0.19483 0.00000 0.00000 0.00000 0.00000 0.19482 D10 -2.99322 0.00000 0.00000 0.00000 0.00000 -2.99322 D11 -2.59726 0.00000 0.00000 0.00000 0.00000 -2.59726 D12 0.49788 0.00000 0.00000 0.00000 0.00000 0.49788 D13 1.04411 0.00000 0.00000 0.00000 0.00000 1.04411 D14 -2.19984 0.00000 0.00000 0.00000 0.00000 -2.19984 D15 -2.48830 0.00000 0.00000 0.00000 0.00000 -2.48830 D16 0.55093 0.00000 0.00000 0.00000 0.00000 0.55093 D17 2.49740 0.00000 0.00000 0.00000 0.00000 2.49741 D18 -0.66625 0.00000 0.00000 0.00000 0.00000 -0.66625 D19 -0.99972 0.00000 0.00000 0.00000 0.00000 -0.99972 D20 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 D21 3.11609 0.00000 0.00000 0.00000 0.00000 3.11609 D22 -0.04587 0.00000 0.00000 0.00000 0.00000 -0.04587 D23 2.98301 0.00000 0.00000 0.00000 0.00000 2.98301 D24 -0.20049 0.00000 0.00000 0.00000 0.00000 -0.20049 D25 2.93616 0.00000 0.00000 -0.00002 -0.00002 2.93614 D26 -1.27447 0.00000 0.00000 -0.00002 -0.00002 -1.27449 D27 0.84904 0.00000 0.00000 -0.00002 -0.00002 0.84902 D28 -1.32492 0.00000 0.00000 0.00000 0.00000 -1.32492 D29 0.79807 0.00000 0.00000 0.00000 0.00000 0.79807 D30 2.89187 0.00000 0.00000 0.00000 0.00000 2.89187 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.699512D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0755 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4231 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4854 -DE/DX = 0.0 ! ! R9 R(4,22) 1.0782 -DE/DX = 0.0 ! ! R10 R(7,9) 1.209 -DE/DX = 0.0 ! ! R11 R(7,11) 1.378 -DE/DX = 0.0 ! ! R12 R(8,10) 1.209 -DE/DX = 0.0 ! ! R13 R(8,12) 1.3804 -DE/DX = 0.0 ! ! R14 R(11,17) 1.4538 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4545 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0982 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R18 R(13,16) 1.094 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0947 -DE/DX = 0.0 ! ! R21 R(17,20) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.7675 -DE/DX = 0.0 ! ! A2 A(2,1,21) 125.9934 -DE/DX = 0.0 ! ! A3 A(4,1,21) 129.8796 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9929 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.077 -DE/DX = 0.0 ! ! A6 A(5,2,8) 113.8134 -DE/DX = 0.0 ! ! A7 A(4,3,6) 122.6089 -DE/DX = 0.0 ! ! A8 A(4,3,7) 121.1698 -DE/DX = 0.0 ! ! A9 A(6,3,7) 112.7985 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.2303 -DE/DX = 0.0 ! ! A11 A(1,4,22) 130.4453 -DE/DX = 0.0 ! ! A12 A(3,4,22) 126.0134 -DE/DX = 0.0 ! ! A13 A(3,7,9) 128.4335 -DE/DX = 0.0 ! ! A14 A(3,7,11) 109.6054 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.949 -DE/DX = 0.0 ! ! A16 A(2,8,10) 130.3066 -DE/DX = 0.0 ! ! A17 A(2,8,12) 107.3522 -DE/DX = 0.0 ! ! A18 A(10,8,12) 122.288 -DE/DX = 0.0 ! ! A19 A(7,11,17) 116.5891 -DE/DX = 0.0 ! ! A20 A(8,12,13) 116.3002 -DE/DX = 0.0 ! ! A21 A(12,13,14) 107.6282 -DE/DX = 0.0 ! ! A22 A(12,13,15) 110.5703 -DE/DX = 0.0 ! ! A23 A(12,13,16) 102.7687 -DE/DX = 0.0 ! ! A24 A(14,13,15) 111.2013 -DE/DX = 0.0 ! ! A25 A(14,13,16) 112.0299 -DE/DX = 0.0 ! ! A26 A(15,13,16) 112.2354 -DE/DX = 0.0 ! ! A27 A(11,17,18) 102.5882 -DE/DX = 0.0 ! ! A28 A(11,17,19) 108.6489 -DE/DX = 0.0 ! ! A29 A(11,17,20) 110.3175 -DE/DX = 0.0 ! ! A30 A(18,17,19) 112.0286 -DE/DX = 0.0 ! ! A31 A(18,17,20) 112.0967 -DE/DX = 0.0 ! ! A32 A(19,17,20) 110.8212 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -135.5776 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 65.6284 -DE/DX = 0.0 ! ! D3 D(21,1,2,5) 38.0849 -DE/DX = 0.0 ! ! D4 D(21,1,2,8) -120.709 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.229 -DE/DX = 0.0 ! ! D6 D(2,1,4,22) -153.5362 -DE/DX = 0.0 ! ! D7 D(21,1,4,3) -153.0878 -DE/DX = 0.0 ! ! D8 D(21,1,4,22) 33.1471 -DE/DX = 0.0 ! ! D9 D(1,2,8,10) 11.1627 -DE/DX = 0.0 ! ! D10 D(1,2,8,12) -171.4989 -DE/DX = 0.0 ! ! D11 D(5,2,8,10) -148.8118 -DE/DX = 0.0 ! ! D12 D(5,2,8,12) 28.5265 -DE/DX = 0.0 ! ! D13 D(6,3,4,1) 59.8232 -DE/DX = 0.0 ! ! D14 D(6,3,4,22) -126.0415 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) -142.5691 -DE/DX = 0.0 ! ! D16 D(7,3,4,22) 31.5662 -DE/DX = 0.0 ! ! D17 D(4,3,7,9) 143.0907 -DE/DX = 0.0 ! ! D18 D(4,3,7,11) -38.1734 -DE/DX = 0.0 ! ! D19 D(6,3,7,9) -57.28 -DE/DX = 0.0 ! ! D20 D(6,3,7,11) 121.4559 -DE/DX = 0.0 ! ! D21 D(3,7,11,17) 178.5387 -DE/DX = 0.0 ! ! D22 D(9,7,11,17) -2.6283 -DE/DX = 0.0 ! ! D23 D(2,8,12,13) 170.9137 -DE/DX = 0.0 ! ! D24 D(10,8,12,13) -11.4872 -DE/DX = 0.0 ! ! D25 D(7,11,17,18) 168.2295 -DE/DX = 0.0 ! ! D26 D(7,11,17,19) -73.0218 -DE/DX = 0.0 ! ! D27 D(7,11,17,20) 48.6462 -DE/DX = 0.0 ! ! D28 D(8,12,13,14) -75.9121 -DE/DX = 0.0 ! ! D29 D(8,12,13,15) 45.7263 -DE/DX = 0.0 ! ! D30 D(8,12,13,16) 165.6918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178127 2.626307 0.309196 2 6 0 -1.137156 1.764170 -0.295699 3 6 0 0.732290 0.837896 -0.598699 4 6 0 0.969387 1.850370 0.372894 5 1 0 -1.789825 2.142665 -1.089730 6 1 0 0.561308 1.063619 -1.656809 7 6 0 1.172608 -0.562675 -0.372781 8 6 0 -1.639147 0.529268 0.354281 9 8 0 0.612347 -1.586683 -0.687766 10 8 0 -1.508320 0.134347 1.489403 11 8 0 2.396379 -0.566155 0.260655 12 8 0 -2.394393 -0.150073 -0.580349 13 6 0 -2.815308 -1.493654 -0.215430 14 1 0 -1.944452 -2.154639 -0.319025 15 1 0 -3.205346 -1.510070 0.807292 16 1 0 -3.588645 -1.714547 -0.957015 17 6 0 2.956863 -1.867465 0.586245 18 1 0 3.986044 -1.620620 0.866630 19 1 0 2.393643 -2.291598 1.423671 20 1 0 2.914757 -2.528533 -0.285696 21 1 0 -0.320498 3.667104 0.539916 22 1 0 1.808534 1.896794 1.048329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424400 0.000000 3 C 2.202622 2.108227 0.000000 4 C 1.386695 2.211780 1.423134 0.000000 5 H 2.188258 1.095318 2.881770 3.136552 0.000000 6 H 2.618002 2.286520 1.095346 2.214768 2.648348 7 C 3.529757 3.279505 1.485436 2.533795 4.075400 8 C 2.556206 1.483055 2.574323 2.924057 2.170466 9 O 4.400917 3.800354 2.429178 3.614666 4.454216 10 O 3.061400 2.445542 3.142529 3.214088 3.280932 11 O 4.101494 4.269170 2.340735 2.808647 5.165806 12 O 3.662160 2.307812 3.279111 4.028084 2.425205 13 C 4.919760 3.665522 4.262450 5.084539 3.877994 14 H 5.135369 4.001166 4.024728 5.000931 4.368606 15 H 5.149929 4.026741 4.795283 5.376770 4.352570 16 H 5.663739 4.306810 5.031286 5.937420 4.258104 17 C 5.486247 5.543247 3.697539 4.221123 6.435921 18 H 5.973896 6.249399 4.333406 4.625123 7.165914 19 H 5.660551 5.645531 4.079682 4.504280 6.594033 20 H 6.040878 5.902999 4.024175 4.836631 6.678297 21 H 1.075528 2.233012 3.226333 2.234328 2.671813 22 H 2.241724 3.240538 2.234338 1.078209 4.192843 6 7 8 9 10 6 H 0.000000 7 C 2.160382 0.000000 8 C 3.028534 3.102728 0.000000 9 O 2.822367 1.209008 3.260726 0.000000 10 O 3.878861 3.337805 1.208958 3.492740 0.000000 11 O 3.114533 1.377995 4.182605 2.263570 4.152975 12 O 3.371645 3.596779 1.380374 3.334047 2.269337 13 C 4.474233 4.098164 2.408347 3.461296 2.695377 14 H 4.292516 3.500472 2.783865 2.644951 2.949590 15 H 5.184916 4.632128 2.610957 4.100713 2.459528 16 H 5.042820 4.933322 3.248807 4.211553 3.705553 17 C 4.400140 2.409518 5.188588 2.683039 4.976023 18 H 5.030080 3.251279 6.043782 3.714719 5.801361 19 H 4.909612 2.776210 5.036295 2.850980 4.595089 20 H 4.508019 2.628168 5.522478 2.519888 5.459443 21 H 3.518709 4.577490 3.408711 5.475371 3.846144 22 H 3.093141 2.910832 3.773372 4.071793 3.781836 11 12 13 14 15 11 O 0.000000 12 O 4.881794 0.000000 13 C 5.314940 1.454491 0.000000 14 H 4.658554 2.070995 1.098190 0.000000 15 H 5.706935 2.105417 1.094696 1.809396 0.000000 16 H 6.214663 2.003920 1.093980 1.817713 1.817005 17 C 1.453808 5.739888 5.839553 4.992482 6.176521 18 H 2.001534 6.705687 6.888060 6.071388 7.192485 19 H 2.080809 5.614936 5.518744 4.677052 5.686773 20 H 2.101938 5.825029 5.823191 4.873687 6.299806 21 H 5.037846 4.486299 5.781700 6.104728 5.932703 22 H 2.651813 4.950439 5.871298 5.689347 6.066614 16 17 18 19 20 16 H 0.000000 17 C 6.726717 0.000000 18 H 7.791690 1.094880 0.000000 19 H 6.464397 1.094709 1.815558 0.000000 20 H 6.588436 1.095018 1.816540 1.802674 0.000000 21 H 6.471766 6.432316 6.827376 6.607095 7.038070 22 H 6.796523 3.962553 4.140865 4.245687 4.752565 21 22 21 H 0.000000 22 H 2.815183 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 -0.817837 2.489526 0.089735 2 6 0 -1.525243 1.353417 -0.397860 3 6 0 0.513251 0.951101 -0.754655 4 6 0 0.501098 2.063528 0.132851 5 1 0 -2.289355 1.475424 -1.173081 6 1 0 0.242947 1.037065 -1.812638 7 6 0 1.332604 -0.253824 -0.465974 8 6 0 -1.638907 0.083959 0.360432 9 8 0 1.064804 -1.413419 -0.678867 10 8 0 -1.357191 -0.169086 1.508555 11 8 0 2.534718 0.126768 0.089851 12 8 0 -2.214825 -0.847431 -0.479963 13 6 0 -2.232376 -2.221569 -0.003538 14 1 0 -1.217765 -2.626051 -0.117471 15 1 0 -2.560057 -2.262646 1.040156 16 1 0 -2.944447 -2.703025 -0.680256 17 6 0 3.446119 -0.942313 0.463978 18 1 0 4.377597 -0.402743 0.663918 19 1 0 3.057237 -1.436231 1.360195 20 1 0 3.552443 -1.656732 -0.359045 21 1 0 -1.232776 3.466924 0.260847 22 1 0 1.321861 2.390404 0.750941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912751 0.7583969 0.5537610 ********************************************************************** 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 -- -1.18557 -1.17935 -1.12701 -1.11814 -1.11552 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79408 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62304 -0.60537 -0.59516 -0.58611 -0.54989 Alpha occ. eigenvalues -- -0.53608 -0.52635 -0.52119 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48258 -0.47605 -0.42242 -0.41869 -0.41203 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37788 Alpha virt. eigenvalues -- -0.04944 -0.00180 0.02726 0.03625 0.04652 Alpha virt. eigenvalues -- 0.05185 0.10602 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16772 0.17498 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19161 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20170 0.20249 0.20524 0.20594 0.21703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12701 -1.11814 -1.11552 1 1 C 1S 0.04031 0.09609 0.22188 -0.30063 0.22669 2 1PX 0.00482 0.00840 0.05054 -0.05391 0.04236 3 1PY -0.02715 -0.05132 -0.07494 0.09838 -0.07905 4 1PZ -0.00338 -0.00418 -0.02497 0.03303 -0.03441 5 2 C 1S 0.06908 0.14666 0.16385 -0.22196 0.24174 6 1PX 0.01650 0.02143 0.06819 -0.09720 0.04588 7 1PY -0.02660 -0.05343 0.04833 -0.07551 -0.00241 8 1PZ 0.02569 0.06722 0.02339 -0.03660 -0.00020 9 3 C 1S 0.12860 0.04666 0.22193 -0.23309 0.20886 10 1PX 0.02708 -0.04153 0.01134 0.05719 -0.04225 11 1PY -0.07458 0.04669 0.06548 -0.06883 0.05361 12 1PZ 0.01869 0.02206 0.06480 -0.04243 0.03482 13 4 C 1S 0.04877 0.08448 0.25584 -0.28586 0.23042 14 1PX -0.01146 -0.03951 -0.05975 0.10542 -0.07591 15 1PY -0.02829 -0.01521 -0.04759 0.03527 -0.03510 16 1PZ -0.01091 -0.01148 -0.04537 0.04914 -0.04643 17 5 H 1S 0.01835 0.03844 0.04664 -0.05919 0.09544 18 6 H 1S 0.04878 0.01783 0.07413 -0.09658 0.08880 19 7 C 1S 0.47167 -0.16447 0.10954 -0.01809 0.03292 20 1PX -0.01071 -0.01826 0.19624 0.17276 -0.07364 21 1PY -0.24800 0.12320 0.23842 0.03498 0.03540 22 1PZ -0.02365 0.01112 0.11217 0.07255 -0.02422 23 8 C 1S 0.19055 0.46801 -0.01541 0.04079 0.09018 24 1PX 0.02561 0.04516 0.03586 -0.09340 -0.10350 25 1PY -0.03112 -0.08446 0.09809 -0.18047 -0.04071 26 1PZ 0.07639 0.22104 -0.01217 -0.06501 -0.33199 27 9 O 1S 0.60148 -0.24988 -0.32255 -0.13585 0.00861 28 1PX 0.08054 -0.04008 0.02163 0.02945 -0.02007 29 1PY 0.29900 -0.11466 -0.07230 -0.05417 0.01586 30 1PZ 0.06032 -0.02296 0.00496 0.00810 -0.00500 31 10 O 1S 0.22204 0.58951 -0.04562 -0.03013 -0.39830 32 1PX -0.02561 -0.07446 0.01626 -0.02455 0.01603 33 1PY 0.02197 0.05650 0.02289 -0.05222 -0.04598 34 1PZ -0.11689 -0.29667 0.01858 -0.00640 0.07939 35 11 O 1S 0.23250 -0.10299 0.62302 0.42004 -0.13975 36 1PX -0.08887 0.02606 -0.07354 0.00703 -0.01966 37 1PY -0.11370 0.05363 -0.10970 -0.10765 0.04823 38 1PZ -0.04542 0.01667 -0.03311 -0.00359 -0.00453 39 12 O 1S 0.08646 0.21144 -0.17710 0.47035 0.58344 40 1PX 0.02728 0.06048 -0.01450 0.03749 0.06381 41 1PY 0.01484 0.03175 0.02787 -0.04908 0.01933 42 1PZ 0.05003 0.12754 -0.04898 0.11242 0.10222 43 13 C 1S 0.03248 0.08118 -0.07744 0.17941 0.15720 44 1PX 0.00680 0.01380 -0.00426 0.00650 0.00868 45 1PY 0.02493 0.06292 -0.04540 0.11335 0.11942 46 1PZ 0.00393 0.01063 0.00791 -0.02326 -0.03250 47 14 H 1S 0.01569 0.03323 -0.03054 0.06387 0.05666 48 15 H 1S 0.01755 0.04469 -0.03095 0.06905 0.05285 49 16 H 1S 0.00733 0.01866 -0.02632 0.06184 0.05358 50 17 C 1S 0.09095 -0.04612 0.17879 0.16611 -0.07076 51 1PX -0.06148 0.02735 -0.09446 -0.07035 0.02608 52 1PY 0.02194 -0.01167 0.08940 0.06944 -0.02580 53 1PZ -0.02794 0.01283 -0.03873 -0.02997 0.01148 54 18 H 1S 0.02145 -0.01213 0.06063 0.05929 -0.02575 55 19 H 1S 0.03917 -0.01901 0.06409 0.06027 -0.02598 56 20 H 1S 0.04725 -0.02282 0.06344 0.06103 -0.02682 57 21 H 1S 0.00803 0.02319 0.06119 -0.08571 0.06314 58 22 H 1S 0.01414 0.02041 0.08007 -0.07580 0.06248 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79408 1 1 C 1S 0.15849 0.23250 -0.23265 -0.19522 -0.28006 2 1PX -0.08569 0.09429 0.13146 -0.18224 0.22309 3 1PY -0.04564 0.01638 0.01608 -0.09836 -0.06255 4 1PZ -0.01715 0.00238 0.01449 -0.05514 0.04932 5 2 C 1S 0.30972 -0.13371 -0.25985 0.29602 -0.10988 6 1PX -0.04117 0.09588 0.03553 -0.06019 -0.00288 7 1PY -0.02230 0.18377 -0.09763 -0.10891 -0.27523 8 1PZ 0.04427 -0.00360 -0.04416 -0.00643 0.04085 9 3 C 1S -0.31116 -0.05307 0.34463 0.18362 0.02542 10 1PX -0.14264 -0.05193 0.05528 -0.00057 -0.04780 11 1PY 0.06526 0.13068 0.00182 -0.15928 0.19320 12 1PZ -0.03358 0.02575 0.00394 -0.08123 0.09731 13 4 C 1S -0.11505 0.21598 0.15857 -0.29813 0.29274 14 1PX -0.10064 -0.08543 0.10890 0.04510 0.13026 15 1PY 0.08731 0.06139 -0.10598 -0.12533 -0.04611 16 1PZ 0.04138 0.00324 -0.06258 -0.06042 0.01590 17 5 H 1S 0.13513 -0.08178 -0.11800 0.14969 -0.08546 18 6 H 1S -0.09930 -0.02561 0.14469 0.12080 -0.02438 19 7 C 1S -0.28868 -0.16518 0.06782 0.13132 -0.22813 20 1PX 0.01745 -0.02201 -0.16150 -0.09406 -0.01292 21 1PY -0.22826 -0.11649 0.09915 0.10995 -0.07682 22 1PZ -0.00205 -0.00941 -0.06815 -0.04735 0.02671 23 8 C 1S 0.19596 -0.26828 -0.01940 0.13761 0.24052 24 1PX -0.03461 0.05368 -0.00723 0.04968 -0.00025 25 1PY 0.10924 -0.05454 -0.11144 0.18146 0.02321 26 1PZ -0.12356 0.16725 -0.00653 -0.05813 -0.08830 27 9 O 1S 0.15244 0.10656 -0.08774 -0.13979 0.22071 28 1PX 0.01765 -0.00164 -0.03623 -0.03058 -0.04324 29 1PY -0.06880 -0.04525 0.03565 0.05844 -0.13901 30 1PZ 0.00329 0.00167 -0.01772 -0.01211 -0.00663 31 10 O 1S -0.10532 0.11600 0.03259 -0.12269 -0.20996 32 1PX -0.00943 0.01647 0.00269 0.00708 -0.02602 33 1PY 0.03848 -0.03083 -0.03047 0.05156 0.01723 34 1PZ -0.03265 0.06058 -0.00239 -0.04305 -0.13405 35 11 O 1S 0.01141 -0.04684 -0.23544 -0.11891 0.16592 36 1PX 0.27406 0.18304 0.13759 0.00889 0.14251 37 1PY -0.13722 -0.07933 -0.06540 -0.02773 0.05391 38 1PZ 0.11659 0.08217 0.06258 -0.00327 0.08736 39 12 O 1S -0.01876 -0.01552 0.09677 -0.25629 -0.22852 40 1PX 0.03734 -0.07586 0.02871 0.00488 0.09168 41 1PY 0.19744 -0.35168 0.10517 -0.08442 0.13327 42 1PZ 0.00203 -0.01477 0.00478 0.00870 0.10585 43 13 C 1S -0.21230 0.43399 -0.23696 0.38154 0.16652 44 1PX 0.00647 -0.01525 0.01013 -0.00489 0.02527 45 1PY -0.02358 0.01724 0.04069 -0.11865 -0.12997 46 1PZ 0.01889 -0.03304 -0.00011 0.02723 0.08570 47 14 H 1S -0.08530 0.18197 -0.10817 0.19037 0.11401 48 15 H 1S -0.08608 0.17921 -0.10844 0.18834 0.12007 49 16 H 1S -0.09648 0.20467 -0.12070 0.19643 0.07289 50 17 C 1S 0.36635 0.27208 0.44284 0.18318 -0.11329 51 1PX -0.00829 0.01023 0.07950 0.04347 -0.04255 52 1PY 0.04235 0.01503 -0.05738 -0.04452 0.11224 53 1PZ -0.00344 0.00525 0.03445 0.01686 -0.00904 54 18 H 1S 0.16833 0.12976 0.22580 0.09406 -0.04425 55 19 H 1S 0.15203 0.11765 0.21343 0.09317 -0.07682 56 20 H 1S 0.14968 0.11472 0.20874 0.09302 -0.09127 57 21 H 1S 0.06696 0.09498 -0.12432 -0.10472 -0.20733 58 22 H 1S -0.06563 0.07512 0.07818 -0.15678 0.18839 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.13163 0.26406 0.05161 0.01752 -0.01571 2 1PX -0.08448 -0.02736 0.03326 -0.09452 -0.03036 3 1PY -0.11810 0.23909 -0.05020 0.20585 -0.11696 4 1PZ -0.12068 0.03237 0.13453 0.08593 -0.06932 5 2 C 1S 0.10093 -0.23245 -0.08578 0.10742 0.04444 6 1PX 0.05167 0.08939 0.16671 -0.27935 0.06305 7 1PY 0.06430 0.08084 -0.13334 -0.00992 0.10493 8 1PZ -0.11497 0.02402 0.30443 -0.10122 -0.09843 9 3 C 1S 0.27251 0.11813 -0.05271 -0.04407 -0.03545 10 1PX -0.12527 -0.00414 -0.00876 0.19529 -0.06103 11 1PY 0.07429 -0.14559 -0.20397 -0.19831 -0.03344 12 1PZ -0.17418 -0.20676 0.11507 0.07002 0.23127 13 4 C 1S -0.15408 -0.16295 -0.05007 0.12900 -0.02654 14 1PX -0.02038 -0.16575 -0.10414 0.27600 -0.05022 15 1PY -0.14893 0.10007 0.00040 0.12877 -0.12073 16 1PZ -0.17754 -0.04707 0.12427 0.22249 -0.01984 17 5 H 1S 0.07827 -0.15365 -0.26129 0.22463 0.04433 18 6 H 1S 0.24907 0.16340 -0.11421 -0.09618 -0.14973 19 7 C 1S -0.22525 0.01771 0.07857 0.06816 0.04893 20 1PX -0.13380 -0.14578 -0.21838 -0.24782 -0.21055 21 1PY -0.00338 0.05697 0.01875 0.11597 -0.05695 22 1PZ -0.10380 -0.14099 0.00082 -0.09082 0.30747 23 8 C 1S -0.17293 0.09943 0.11975 -0.04814 -0.08939 24 1PX 0.04878 -0.04986 0.21380 -0.11952 0.07819 25 1PY 0.02310 -0.26253 0.23067 0.07011 -0.19007 26 1PZ 0.03388 -0.01379 0.06549 -0.02896 -0.09893 27 9 O 1S 0.20853 -0.02986 -0.11176 -0.00100 -0.09559 28 1PX -0.11310 -0.09862 -0.13775 -0.19192 -0.16358 29 1PY -0.12732 0.06052 0.16000 0.09249 0.10397 30 1PZ -0.08776 -0.08863 0.02955 -0.07176 0.31069 31 10 O 1S 0.17424 -0.16299 -0.20625 0.14611 0.11384 32 1PX 0.05120 -0.06950 0.11043 -0.04814 0.12274 33 1PY -0.00397 -0.13718 0.23631 0.00852 -0.19849 34 1PZ 0.11857 -0.15239 -0.19816 0.15771 0.08799 35 11 O 1S 0.25441 0.10305 0.06225 0.11357 -0.00427 36 1PX 0.30700 0.19685 0.14927 0.19372 -0.08221 37 1PY 0.08019 0.04083 0.02965 0.19440 -0.06445 38 1PZ 0.11577 0.03370 0.14577 0.12422 0.40065 39 12 O 1S 0.14442 -0.18165 0.09476 0.03155 -0.04768 40 1PX -0.06191 0.15791 -0.02048 -0.09783 0.20058 41 1PY -0.12334 0.18567 -0.27079 0.08878 0.07898 42 1PZ -0.12085 0.24440 -0.16039 -0.06391 0.05276 43 13 C 1S -0.08642 0.03345 -0.04940 0.02894 0.00269 44 1PX -0.01398 0.07125 -0.00850 -0.05275 0.14841 45 1PY 0.08158 -0.07054 0.12269 -0.07039 -0.03747 46 1PZ -0.08295 0.17000 -0.20669 0.00106 0.09205 47 14 H 1S -0.05644 0.06036 -0.04376 0.00392 0.09416 48 15 H 1S -0.08434 0.10251 -0.15437 0.02908 0.03262 49 16 H 1S -0.02790 -0.05567 0.02371 0.05661 -0.08698 50 17 C 1S -0.12740 -0.03220 -0.01994 0.01055 -0.01626 51 1PX -0.04773 0.00259 -0.00634 0.10075 -0.14924 52 1PY 0.21582 0.13686 0.15304 0.17508 0.06948 53 1PZ -0.02324 -0.01778 0.04893 0.07072 0.25752 54 18 H 1S -0.02709 0.02333 0.03923 0.12374 -0.03845 55 19 H 1S -0.11820 -0.06285 -0.02736 -0.02948 0.14075 56 20 H 1S -0.13375 -0.06286 -0.09899 -0.09493 -0.17543 57 21 H 1S -0.11778 0.27002 0.00245 0.16176 -0.07675 58 22 H 1S -0.16329 -0.15122 -0.03103 0.30463 -0.06776 16 17 18 19 20 O O O O O Eigenvalues -- -0.62304 -0.60537 -0.59516 -0.58611 -0.54989 1 1 C 1S -0.05348 0.03443 0.06954 -0.02194 -0.03264 2 1PX 0.19711 0.07146 0.09724 -0.07398 0.31829 3 1PY -0.04575 0.08989 0.17473 0.30328 -0.15108 4 1PZ 0.00017 0.04800 0.09724 -0.00311 -0.02582 5 2 C 1S 0.01177 -0.01504 -0.13814 0.01288 0.05845 6 1PX -0.00531 0.05282 0.01892 -0.16154 0.00969 7 1PY -0.11062 -0.14889 -0.20557 -0.05581 -0.07003 8 1PZ -0.07677 -0.01454 0.11773 -0.17137 -0.11672 9 3 C 1S -0.05736 -0.03157 0.09038 0.09096 -0.12584 10 1PX -0.11702 -0.02492 -0.05284 -0.02149 -0.10655 11 1PY 0.01275 -0.07904 0.00252 0.07035 -0.08767 12 1PZ -0.12603 -0.05295 -0.12629 -0.26062 -0.30678 13 4 C 1S 0.08537 -0.01688 -0.06651 0.03947 0.03030 14 1PX -0.08010 -0.04520 -0.14482 0.23137 -0.18859 15 1PY 0.12712 0.08900 0.03669 0.13133 0.30307 16 1PZ 0.03608 0.06129 -0.06219 0.01579 0.10732 17 5 H 1S 0.03837 -0.03307 -0.14261 0.16087 0.07809 18 6 H 1S 0.06998 0.02002 0.12945 0.23321 0.15554 19 7 C 1S 0.08457 -0.01969 -0.03813 -0.05801 0.01926 20 1PX 0.00071 0.05634 -0.00788 0.04331 0.07521 21 1PY -0.23585 0.07389 0.02172 -0.06787 -0.03211 22 1PZ -0.13575 -0.05727 0.13429 0.07721 -0.10329 23 8 C 1S -0.03342 -0.01417 0.03178 0.06133 -0.00854 24 1PX -0.01089 0.28482 -0.13906 0.12074 0.01892 25 1PY 0.02595 -0.00863 0.19054 0.00080 -0.00677 26 1PZ -0.08763 -0.23144 -0.06776 0.07726 -0.00079 27 9 O 1S -0.37853 0.09330 0.07510 -0.01254 -0.04190 28 1PX 0.15888 -0.02417 -0.03482 0.05895 0.05133 29 1PY 0.41368 -0.11938 -0.12792 -0.05514 0.11641 30 1PZ -0.00374 -0.08939 0.10732 0.09416 -0.15111 31 10 O 1S 0.14358 0.19561 0.13727 -0.14981 0.00011 32 1PX 0.04355 0.35942 -0.06604 0.03521 0.00728 33 1PY -0.02596 -0.06578 0.15184 0.05485 -0.03972 34 1PZ 0.14828 0.12761 0.20144 -0.23695 -0.00227 35 11 O 1S -0.09325 0.03351 -0.00750 -0.07092 0.09967 36 1PX 0.26004 -0.04991 -0.15773 -0.07013 -0.17084 37 1PY -0.34269 0.10664 -0.04366 -0.22748 0.27986 38 1PZ -0.04213 -0.15686 0.19141 0.17293 0.06376 39 12 O 1S 0.02661 0.05264 0.12509 -0.03977 -0.04911 40 1PX -0.00380 0.38874 -0.23984 0.11745 -0.00199 41 1PY 0.11299 0.09545 0.29421 -0.23131 -0.11681 42 1PZ -0.08119 -0.29736 -0.19594 -0.05246 0.08617 43 13 C 1S 0.03824 0.03988 0.05876 -0.02884 -0.01006 44 1PX -0.03031 0.29737 -0.22552 0.11857 -0.02200 45 1PY -0.10079 -0.20055 -0.25291 0.10704 0.12418 46 1PZ 0.00816 -0.14614 -0.03283 -0.17503 0.04531 47 14 H 1S 0.01704 0.25733 -0.03570 0.04144 -0.05836 48 15 H 1S 0.03462 -0.12222 0.06263 -0.15483 0.02499 49 16 H 1S 0.05929 0.01354 0.22016 -0.02658 -0.05483 50 17 C 1S -0.08178 0.02499 0.00260 -0.02409 0.01616 51 1PX -0.18555 0.11256 -0.14025 -0.28753 0.14874 52 1PY 0.17789 -0.08567 -0.08201 -0.05854 -0.03430 53 1PZ -0.18645 -0.07323 0.19925 0.10938 0.39868 54 18 H 1S -0.11412 0.04062 -0.08205 -0.18712 0.14129 55 19 H 1S -0.15406 -0.02586 0.16712 0.13172 0.21341 56 20 H 1S -0.04243 0.09440 -0.07148 -0.06137 -0.17091 57 21 H 1S -0.10518 0.06016 0.12975 0.19668 -0.20993 58 22 H 1S 0.03646 0.01075 -0.12403 0.17405 0.03090 21 22 23 24 25 O O O O O Eigenvalues -- 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22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84821 57 21 H 1S 0.00000 0.82883 58 22 H 1S 0.00000 0.00000 0.82313 Gross orbital populations: 1 1 1 C 1S 1.11171 2 1PX 0.98604 3 1PY 1.03986 4 1PZ 1.00402 5 2 C 1S 1.14420 6 1PX 1.03600 7 1PY 0.97709 8 1PZ 1.04568 9 3 C 1S 1.15371 10 1PX 0.98646 11 1PY 0.99630 12 1PZ 1.10455 13 4 C 1S 1.11601 14 1PX 1.01852 15 1PY 0.95052 16 1PZ 0.98399 17 5 H 1S 0.82023 18 6 H 1S 0.80397 19 7 C 1S 1.09482 20 1PX 0.76581 21 1PY 0.83958 22 1PZ 0.68495 23 8 C 1S 1.08632 24 1PX 0.69204 25 1PY 0.81695 26 1PZ 0.78646 27 9 O 1S 1.85196 28 1PX 1.75496 29 1PY 1.33477 30 1PZ 1.56379 31 10 O 1S 1.85203 32 1PX 1.55332 33 1PY 1.78732 34 1PZ 1.31061 35 11 O 1S 1.84989 36 1PX 1.37382 37 1PY 1.46685 38 1PZ 1.73782 39 12 O 1S 1.85013 40 1PX 1.74778 41 1PY 1.28347 42 1PZ 1.55635 43 13 C 1S 1.10732 44 1PX 1.16122 45 1PY 0.78141 46 1PZ 1.12545 47 14 H 1S 0.83878 48 15 H 1S 0.84814 49 16 H 1S 0.84651 50 17 C 1S 1.10539 51 1PX 0.97469 52 1PY 0.97008 53 1PZ 1.12675 54 18 H 1S 0.84327 55 19 H 1S 0.85014 56 20 H 1S 0.84821 57 21 H 1S 0.82883 58 22 H 1S 0.82313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.202975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069041 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820228 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803975 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 3.385155 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.381768 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.505480 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.503290 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.428381 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.437730 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 4.175399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838779 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848143 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846506 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176921 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843265 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 0.850141 0.000000 0.000000 0.000000 20 H 0.000000 0.848213 0.000000 0.000000 21 H 0.000000 0.000000 0.828826 0.000000 22 H 0.000000 0.000000 0.000000 0.823127 Mulliken charges: 1 1 C -0.141636 2 C -0.202975 3 C -0.241019 4 C -0.069041 5 H 0.179772 6 H 0.196025 7 C 0.614845 8 C 0.618232 9 O -0.505480 10 O -0.503290 11 O -0.428381 12 O -0.437730 13 C -0.175399 14 H 0.161221 15 H 0.151857 16 H 0.153494 17 C -0.176921 18 H 0.156735 19 H 0.149859 20 H 0.151787 21 H 0.171174 22 H 0.176873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029538 2 C -0.023203 3 C -0.044994 4 C 0.107831 7 C 0.614845 8 C 0.618232 9 O -0.505480 10 O -0.503290 11 O -0.428381 12 O -0.437730 13 C 0.291173 17 C 0.281459 APT charges: 1 1 C -0.258898 2 C -0.296603 3 C -0.375112 4 C -0.162304 5 H 0.210592 6 H 0.154402 7 C 1.449859 8 C 1.364958 9 O -0.786697 10 O -0.751575 11 O -0.844921 12 O -0.795787 13 C -0.123655 14 H 0.148295 15 H 0.149628 16 H 0.156822 17 C -0.097844 18 H 0.153947 19 H 0.134265 20 H 0.152270 21 H 0.214942 22 H 0.203428 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043956 2 C -0.086011 3 C -0.220710 4 C 0.041124 7 C 1.449859 8 C 1.364958 9 O -0.786697 10 O -0.751575 11 O -0.844921 12 O -0.795787 13 C 0.331091 17 C 0.342637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8435 Y= 1.4614 Z= -1.2617 Tot= 2.1069 N-N= 4.276095029672D+02 E-N=-7.707221228823D+02 KE=-3.960407612424D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185572 -0.985874 2 O -1.179354 -0.987088 3 O -1.127015 -0.968711 4 O -1.118142 -0.991968 5 O -1.115516 -0.966047 6 O -0.992718 -0.936556 7 O -0.966022 -0.911648 8 O -0.900746 -0.886767 9 O -0.871226 -0.853687 10 O -0.794075 -0.738732 11 O -0.759874 -0.689025 12 O -0.704196 -0.640539 13 O -0.658488 -0.569880 14 O -0.654002 -0.596865 15 O -0.626232 -0.526865 16 O -0.623035 -0.495622 17 O -0.605368 -0.501093 18 O -0.595156 -0.515291 19 O -0.586111 -0.531329 20 O -0.549894 -0.495377 21 O -0.536080 -0.483437 22 O -0.526350 -0.471012 23 O -0.521186 -0.451969 24 O -0.517703 -0.468368 25 O -0.501400 -0.463004 26 O -0.482577 -0.395418 27 O -0.476052 -0.403742 28 O -0.422417 -0.296321 29 O -0.418693 -0.291554 30 O -0.412030 -0.286472 31 O -0.407085 -0.270966 32 O -0.385546 -0.354293 33 O -0.377884 -0.376519 34 V -0.049440 -0.305145 35 V -0.001799 -0.281623 36 V 0.027264 -0.216512 37 V 0.036245 -0.215172 38 V 0.046522 -0.198018 39 V 0.051850 -0.200354 40 V 0.106022 -0.178594 41 V 0.111683 -0.179808 42 V 0.125317 -0.117868 43 V 0.128440 -0.132832 44 V 0.132748 -0.178229 45 V 0.141590 -0.171155 46 V 0.165085 -0.109382 47 V 0.167723 -0.091940 48 V 0.174984 -0.231243 49 V 0.180139 -0.268144 50 V 0.190180 -0.248552 51 V 0.191611 -0.231665 52 V 0.192296 -0.224538 53 V 0.199709 -0.237244 54 V 0.201698 -0.234827 55 V 0.202491 -0.253279 56 V 0.205241 -0.251184 57 V 0.205938 -0.267465 58 V 0.217033 -0.274797 Total kinetic energy from orbitals=-3.960407612424D+01 Exact polarizability: 106.030 -0.245 95.313 9.522 9.866 58.626 Approx polarizability: 74.655 1.677 72.786 13.546 10.557 48.712 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -681.2804 -1.1676 -0.8781 -0.2300 0.3468 0.3879 Low frequencies --- 0.7679 28.0366 39.3050 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 134.3632513 23.3633400 98.0539079 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 -- -681.2804 28.0366 39.3050 Red. masses -- 3.0103 5.3118 3.7507 Frc consts -- 0.8232 0.0025 0.0034 IR Inten -- 20.4116 4.0906 1.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.10 0.00 0.00 0.02 0.01 0.04 0.00 2 6 0.26 -0.14 -0.12 0.00 0.02 -0.02 -0.03 0.05 0.03 3 6 -0.20 -0.02 -0.01 0.00 -0.02 0.08 -0.05 0.00 -0.02 4 6 -0.02 0.12 0.01 -0.01 -0.02 0.08 0.00 0.02 -0.04 5 1 0.46 -0.17 -0.33 0.04 0.04 -0.05 -0.06 0.05 0.06 6 1 0.40 0.23 -0.15 0.05 -0.02 0.06 -0.07 -0.01 -0.02 7 6 -0.07 0.00 0.02 -0.01 -0.03 0.11 -0.08 -0.02 -0.02 8 6 -0.02 -0.01 0.03 -0.07 0.02 -0.02 0.01 0.05 0.04 9 8 0.00 -0.01 0.00 -0.10 -0.05 0.33 -0.11 -0.01 -0.02 10 8 -0.01 -0.01 0.02 -0.18 0.04 0.01 -0.04 0.08 0.06 11 8 -0.04 0.01 -0.01 0.11 0.00 -0.17 -0.08 -0.06 0.01 12 8 -0.01 0.00 0.01 0.04 0.01 -0.08 0.14 0.00 0.01 13 6 0.00 0.00 0.00 0.07 0.00 -0.10 0.35 -0.03 -0.05 14 1 0.00 0.00 0.00 0.12 0.07 0.03 0.41 0.13 -0.13 15 1 0.00 -0.01 0.00 -0.06 -0.03 -0.14 0.41 -0.12 -0.04 16 1 0.00 -0.01 0.00 0.19 -0.04 -0.19 0.39 -0.10 -0.04 17 6 -0.02 0.01 -0.01 0.14 0.02 -0.20 -0.13 -0.10 0.02 18 1 -0.03 0.02 -0.01 0.22 0.01 -0.54 -0.16 -0.11 0.21 19 1 -0.01 0.01 -0.01 0.34 0.22 -0.01 -0.24 -0.20 -0.09 20 1 -0.01 0.01 -0.01 -0.10 -0.14 -0.09 -0.02 0.00 -0.05 21 1 -0.12 -0.10 0.34 0.01 0.01 0.00 0.03 0.05 0.00 22 1 0.12 0.18 -0.22 -0.03 -0.04 0.11 0.03 0.02 -0.08 4 5 6 A A A Frequencies -- 39.9380 83.1096 96.5203 Red. masses -- 1.1009 8.4222 1.0809 Frc consts -- 0.0010 0.0343 0.0059 IR Inten -- 0.1811 0.2927 0.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 -0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 -0.02 0.03 -0.05 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.06 -0.08 -0.01 0.01 0.01 5 1 0.01 -0.01 -0.02 -0.08 0.00 0.11 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 -0.03 -0.01 -0.05 0.01 0.03 0.00 7 6 0.01 0.00 0.02 -0.07 0.02 0.06 0.00 0.01 -0.01 8 6 -0.01 0.00 0.00 0.11 -0.05 -0.02 0.01 -0.01 -0.01 9 8 0.00 -0.01 0.04 -0.19 0.01 0.30 -0.02 0.02 -0.01 10 8 -0.02 0.01 0.00 0.44 -0.19 -0.13 0.03 -0.01 -0.01 11 8 0.02 0.01 -0.01 0.01 0.03 -0.12 0.00 -0.01 0.00 12 8 -0.01 0.00 0.00 -0.17 0.07 0.03 0.02 -0.01 0.00 13 6 -0.02 0.00 0.01 0.02 0.00 -0.16 -0.01 0.00 0.04 14 1 -0.03 -0.01 0.03 0.05 0.12 -0.31 0.10 0.12 0.59 15 1 -0.04 0.02 0.00 0.13 -0.18 -0.14 -0.55 0.01 -0.14 16 1 -0.02 0.00 0.00 0.00 0.03 -0.16 0.42 -0.12 -0.32 17 6 0.03 0.00 -0.05 -0.11 0.01 0.12 -0.02 -0.02 0.00 18 1 -0.13 0.08 0.49 -0.13 -0.01 0.27 -0.01 -0.04 0.01 19 1 -0.21 -0.41 -0.37 -0.29 0.07 0.08 -0.04 -0.02 0.00 20 1 0.43 0.34 -0.28 0.01 -0.03 0.18 -0.03 -0.03 0.00 21 1 0.00 0.00 -0.02 -0.03 0.01 0.02 -0.02 0.00 0.01 22 1 -0.01 0.00 0.01 0.03 0.10 -0.14 -0.01 0.01 0.01 7 8 9 A A A Frequencies -- 100.2848 132.8681 161.2574 Red. masses -- 3.6566 4.1298 4.0954 Frc consts -- 0.0217 0.0430 0.0627 IR Inten -- 0.8271 7.8232 5.3776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.05 -0.01 0.03 -0.08 -0.02 0.05 -0.08 2 6 0.00 -0.03 -0.13 -0.02 0.02 -0.04 -0.01 -0.02 0.09 3 6 0.07 0.11 0.08 -0.05 -0.08 0.06 -0.01 0.03 -0.02 4 6 -0.10 0.06 0.14 -0.03 -0.01 -0.01 0.02 0.15 -0.18 5 1 0.07 -0.10 -0.20 0.01 -0.01 -0.07 -0.09 -0.08 0.16 6 1 0.19 0.18 0.05 0.00 -0.13 0.05 -0.11 -0.13 -0.01 7 6 0.02 0.08 0.06 -0.04 -0.07 0.10 -0.02 0.05 0.07 8 6 0.03 -0.01 -0.09 -0.03 0.05 0.00 0.08 -0.05 0.07 9 8 -0.07 0.11 0.00 0.06 -0.07 -0.03 -0.04 0.05 0.07 10 8 0.09 0.06 -0.08 0.11 0.02 -0.04 -0.01 -0.10 0.08 11 8 0.06 -0.06 0.05 -0.12 -0.03 0.24 -0.04 0.00 0.16 12 8 0.00 -0.07 0.00 -0.16 0.07 0.06 0.21 -0.02 -0.05 13 6 0.03 -0.03 0.12 0.10 0.03 -0.07 -0.14 -0.02 -0.07 14 1 -0.01 -0.07 -0.05 0.19 0.24 -0.01 -0.24 -0.27 -0.06 15 1 0.24 0.06 0.19 0.00 -0.12 -0.10 -0.16 0.05 -0.07 16 1 -0.13 -0.06 0.31 0.26 -0.06 -0.18 -0.25 0.17 -0.08 17 6 -0.02 -0.19 -0.09 0.13 0.04 -0.16 -0.01 -0.08 -0.12 18 1 0.06 -0.31 -0.14 0.12 0.13 -0.36 0.05 -0.13 -0.23 19 1 0.00 -0.20 -0.09 0.45 -0.12 -0.12 0.13 -0.16 -0.11 20 1 -0.17 -0.15 -0.15 0.00 0.15 -0.28 -0.18 0.00 -0.22 21 1 -0.19 -0.01 -0.11 0.02 0.05 -0.14 -0.06 0.04 -0.14 22 1 -0.22 0.07 0.29 -0.03 0.00 -0.02 0.07 0.29 -0.32 10 11 12 A A A Frequencies -- 175.2662 240.0555 271.2219 Red. masses -- 5.0028 4.1682 5.3720 Frc consts -- 0.0905 0.1415 0.2328 IR Inten -- 2.1228 6.2920 21.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.10 -0.11 0.02 -0.13 -0.06 0.02 0.08 2 6 -0.02 0.09 -0.03 -0.01 -0.06 -0.07 -0.09 0.06 0.00 3 6 -0.06 -0.03 0.01 -0.04 -0.04 0.12 -0.18 -0.12 0.03 4 6 0.00 -0.12 0.12 -0.12 -0.04 0.12 -0.10 -0.05 -0.02 5 1 -0.03 0.15 0.01 0.04 -0.24 -0.14 -0.06 0.08 -0.02 6 1 0.02 0.07 0.00 0.07 0.03 0.08 -0.17 -0.16 0.02 7 6 -0.13 -0.09 0.00 -0.02 -0.06 0.00 0.02 0.02 0.04 8 6 0.09 0.02 -0.12 0.08 0.03 0.12 -0.02 0.05 -0.02 9 8 -0.10 -0.10 0.02 0.00 -0.06 -0.07 0.35 -0.08 0.10 10 8 0.13 0.03 -0.12 0.11 0.14 0.13 0.08 0.04 -0.05 11 8 -0.17 0.01 0.03 0.01 -0.04 -0.10 0.05 0.10 -0.04 12 8 0.23 -0.04 -0.13 0.13 0.06 0.07 0.06 0.04 -0.05 13 6 -0.05 0.05 0.14 -0.09 0.00 -0.19 0.00 0.07 0.01 14 1 -0.14 -0.18 0.17 -0.14 -0.13 -0.18 -0.01 0.02 0.03 15 1 0.00 0.32 0.17 -0.20 -0.16 -0.23 0.01 0.13 0.02 16 1 -0.19 0.07 0.28 -0.09 0.23 -0.36 -0.02 0.06 0.05 17 6 0.01 0.16 -0.03 0.02 0.03 0.05 -0.19 -0.15 -0.07 18 1 -0.06 0.31 -0.09 -0.02 0.08 0.10 -0.05 -0.42 -0.04 19 1 0.15 0.09 -0.01 -0.04 0.08 0.05 -0.35 -0.10 -0.11 20 1 0.08 0.18 -0.04 0.12 -0.02 0.11 -0.39 -0.15 -0.11 21 1 0.10 0.01 0.19 -0.12 0.04 -0.32 -0.04 0.01 0.22 22 1 0.00 -0.27 0.20 -0.22 -0.05 0.25 -0.02 -0.05 -0.13 13 14 15 A A A Frequencies -- 300.5969 349.9914 404.3624 Red. masses -- 4.9632 3.3685 5.0091 Frc consts -- 0.2642 0.2431 0.4826 IR Inten -- 14.3819 1.1752 4.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.15 0.11 -0.07 -0.02 0.19 0.15 0.12 -0.06 2 6 0.01 -0.04 -0.06 -0.10 0.03 0.02 0.04 0.10 0.09 3 6 0.09 0.06 -0.23 -0.05 -0.04 0.01 0.00 0.01 0.21 4 6 0.06 -0.15 0.01 -0.05 0.10 -0.13 0.16 0.13 0.05 5 1 -0.04 0.03 0.02 -0.08 0.15 0.04 0.00 0.22 0.14 6 1 0.07 0.14 -0.20 -0.14 -0.18 0.02 -0.06 -0.02 0.21 7 6 0.03 0.08 -0.08 0.03 -0.02 0.04 -0.07 -0.03 0.09 8 6 0.03 -0.03 -0.01 -0.05 0.01 -0.06 -0.04 -0.04 -0.09 9 8 -0.01 0.05 0.12 -0.04 0.01 -0.04 0.05 -0.04 -0.04 10 8 0.03 0.24 0.05 0.06 0.17 -0.05 0.01 0.12 -0.08 11 8 -0.07 0.09 0.12 0.08 -0.12 0.00 -0.04 0.06 -0.07 12 8 -0.02 -0.06 0.09 0.01 -0.04 -0.02 -0.05 -0.19 0.05 13 6 -0.06 -0.12 -0.12 -0.03 -0.05 -0.03 -0.06 -0.26 -0.03 14 1 -0.07 -0.14 -0.15 -0.04 -0.08 -0.02 -0.07 -0.26 -0.06 15 1 -0.13 -0.29 -0.15 -0.05 -0.05 -0.04 -0.10 -0.34 -0.06 16 1 -0.04 0.02 -0.26 -0.03 -0.02 -0.05 -0.05 -0.15 -0.12 17 6 -0.09 0.00 -0.08 0.16 -0.04 0.08 -0.10 0.04 -0.03 18 1 -0.02 -0.09 -0.13 0.09 0.09 0.08 -0.07 -0.03 -0.01 19 1 -0.02 -0.06 -0.09 0.19 -0.02 0.09 -0.16 0.06 -0.05 20 1 -0.23 0.07 -0.16 0.26 -0.06 0.11 -0.12 0.02 -0.03 21 1 0.07 -0.17 0.31 -0.14 -0.11 0.53 0.20 0.19 -0.30 22 1 0.04 -0.33 0.13 0.08 0.28 -0.39 0.18 0.21 -0.03 16 17 18 A A A Frequencies -- 492.4563 543.7957 617.0632 Red. masses -- 5.3129 4.3727 7.7771 Frc consts -- 0.7591 0.7619 1.7447 IR Inten -- 6.7822 4.4738 15.8908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.06 0.01 0.24 -0.03 -0.08 0.15 0.03 2 6 -0.02 -0.01 0.02 0.01 0.17 0.00 0.14 0.04 0.08 3 6 0.25 0.21 -0.04 -0.14 0.06 -0.16 -0.14 -0.05 0.00 4 6 -0.03 0.22 0.00 -0.09 -0.05 0.03 -0.10 -0.05 -0.03 5 1 -0.11 -0.01 0.10 0.07 0.15 -0.05 -0.18 -0.08 0.35 6 1 0.33 0.42 -0.03 0.12 0.29 -0.20 -0.29 -0.21 0.02 7 6 -0.06 -0.11 -0.14 -0.01 0.07 -0.13 0.00 0.02 -0.01 8 6 0.06 -0.01 -0.01 -0.08 0.10 0.02 0.60 -0.18 -0.22 9 8 0.17 -0.22 0.09 0.07 0.01 0.08 0.01 0.01 0.01 10 8 -0.04 0.00 0.01 -0.01 -0.10 -0.04 -0.18 0.07 0.02 11 8 -0.14 -0.11 -0.04 0.01 -0.13 0.03 0.00 -0.03 0.00 12 8 -0.03 0.02 0.01 0.04 -0.06 0.10 -0.14 0.02 0.03 13 6 0.00 0.02 0.00 -0.02 -0.14 0.00 0.01 0.01 0.01 14 1 0.01 0.03 -0.01 -0.05 -0.18 -0.04 0.03 0.08 -0.01 15 1 0.01 0.00 0.00 -0.06 -0.25 -0.02 0.00 0.00 0.01 16 1 0.01 0.00 0.00 -0.05 0.04 -0.11 0.04 -0.05 0.02 17 6 -0.03 0.02 -0.02 0.13 -0.07 0.05 0.03 -0.02 0.01 18 1 -0.11 0.16 -0.06 0.04 0.11 0.01 0.00 0.03 0.00 19 1 0.04 0.01 0.01 0.20 -0.07 0.08 0.04 -0.01 0.02 20 1 0.05 -0.01 0.02 0.22 -0.08 0.08 0.05 -0.02 0.02 21 1 -0.27 -0.07 0.17 0.14 0.29 -0.06 -0.07 0.13 0.06 22 1 -0.14 0.40 0.06 -0.09 -0.38 0.21 -0.11 -0.23 0.08 19 20 21 A A A Frequencies -- 632.7742 678.2532 723.7888 Red. masses -- 4.4445 3.8404 4.1301 Frc consts -- 1.0485 1.0409 1.2748 IR Inten -- 7.7572 34.6211 22.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.04 -0.06 -0.05 -0.07 0.21 0.04 2 6 0.05 -0.12 0.19 -0.05 -0.03 0.03 0.11 0.02 0.17 3 6 -0.14 0.05 0.00 -0.01 0.09 -0.14 0.14 -0.05 -0.10 4 6 0.04 0.01 0.08 0.04 -0.02 -0.03 -0.16 -0.04 -0.09 5 1 -0.01 -0.10 0.22 -0.34 0.06 0.32 0.21 -0.03 0.05 6 1 -0.20 0.19 0.02 0.50 0.20 -0.24 0.52 0.02 -0.17 7 6 0.00 0.08 -0.18 -0.22 0.05 0.34 0.08 -0.13 0.08 8 6 -0.10 -0.15 0.04 0.00 -0.05 0.01 -0.08 -0.05 0.04 9 8 0.05 0.03 0.08 0.10 0.06 -0.07 -0.08 -0.08 -0.06 10 8 0.09 0.15 0.06 0.00 0.02 0.03 0.05 0.05 0.04 11 8 -0.03 -0.09 0.02 0.01 -0.06 -0.09 0.07 0.11 0.03 12 8 -0.07 -0.02 -0.22 -0.01 0.00 -0.03 -0.04 -0.04 -0.11 13 6 0.00 0.05 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 14 1 0.05 0.12 0.08 0.01 0.03 0.01 0.01 0.01 0.04 15 1 0.06 0.29 0.03 0.01 0.06 0.00 0.02 0.10 0.01 16 1 0.03 -0.24 0.20 0.01 -0.04 0.03 0.01 -0.19 0.10 17 6 0.06 -0.04 0.02 0.03 -0.03 0.01 -0.03 0.03 -0.01 18 1 -0.02 0.12 -0.01 -0.04 0.11 0.01 0.10 -0.23 0.04 19 1 0.12 -0.03 0.05 0.06 0.00 0.04 -0.12 0.01 -0.06 20 1 0.13 -0.05 0.05 0.12 -0.05 0.05 -0.17 0.07 -0.08 21 1 0.03 0.08 -0.56 0.04 -0.07 0.03 -0.06 0.21 0.04 22 1 0.06 -0.02 0.05 -0.04 -0.29 0.21 -0.25 -0.25 0.17 22 23 24 A A A Frequencies -- 799.4275 867.5946 895.0798 Red. masses -- 1.5598 1.4119 1.7259 Frc consts -- 0.5873 0.6262 0.8147 IR Inten -- 7.3586 63.9036 22.9627 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.07 -0.05 -0.06 0.12 -0.03 -0.04 0.03 2 6 -0.09 0.01 -0.01 0.01 -0.01 0.04 0.10 -0.07 0.00 3 6 -0.08 -0.05 0.03 -0.01 0.00 -0.05 -0.06 0.03 0.01 4 6 0.01 0.02 0.04 -0.03 -0.03 0.02 0.04 0.09 -0.06 5 1 -0.38 0.10 0.29 0.10 0.04 -0.04 -0.31 0.16 0.42 6 1 0.60 0.48 -0.10 0.18 0.15 -0.07 -0.20 -0.11 0.02 7 6 0.04 -0.03 -0.07 -0.01 -0.01 0.02 0.00 -0.04 -0.02 8 6 0.03 -0.01 -0.01 0.01 0.01 -0.04 -0.06 0.02 -0.03 9 8 -0.04 -0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.05 -0.01 10 8 -0.01 0.00 0.00 -0.02 0.01 -0.05 -0.01 0.00 -0.06 11 8 0.05 0.06 0.04 0.01 0.01 0.00 0.03 0.04 0.02 12 8 0.00 0.00 0.01 0.02 0.01 0.05 0.03 0.01 0.05 13 6 0.00 0.01 0.00 0.01 0.02 0.01 0.01 0.04 0.01 14 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 15 1 0.00 0.01 0.00 -0.01 -0.06 -0.01 -0.01 -0.09 -0.01 16 1 0.00 0.01 0.00 -0.01 0.14 -0.07 -0.01 0.19 -0.09 17 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.04 -0.01 0.02 18 1 0.10 -0.15 0.04 0.03 -0.05 0.01 0.10 -0.15 0.04 19 1 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.03 -0.01 -0.01 20 1 -0.06 0.02 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 21 1 0.02 -0.07 0.15 0.13 0.19 -0.81 -0.24 -0.10 -0.18 22 1 0.07 0.16 -0.13 0.14 0.19 -0.32 -0.20 -0.34 0.49 25 26 27 A A A Frequencies -- 938.2913 952.8903 977.5840 Red. masses -- 2.3201 1.9836 2.3080 Frc consts -- 1.2034 1.0612 1.2995 IR Inten -- 8.1636 22.1133 26.7809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.06 0.00 -0.04 0.06 0.03 0.01 -0.11 2 6 0.14 -0.06 0.05 -0.07 0.01 0.05 -0.07 -0.06 0.20 3 6 0.07 -0.08 0.03 -0.01 -0.10 0.10 0.00 0.03 -0.03 4 6 -0.09 -0.10 0.03 0.04 0.06 -0.14 0.01 -0.02 0.03 5 1 -0.31 0.18 0.50 0.22 -0.07 -0.24 0.46 -0.29 -0.37 6 1 0.18 -0.09 -0.01 0.54 0.11 -0.03 -0.08 0.10 0.00 7 6 0.08 0.04 0.01 0.08 0.03 -0.03 -0.04 -0.01 0.00 8 6 -0.08 0.01 -0.03 0.01 -0.02 -0.02 -0.02 -0.06 -0.08 9 8 0.02 0.08 0.02 0.01 0.06 0.02 0.00 -0.02 -0.01 10 8 -0.01 0.01 -0.07 -0.01 0.00 -0.01 -0.02 0.03 -0.09 11 8 -0.04 -0.08 -0.02 -0.03 -0.06 -0.01 0.01 0.03 0.00 12 8 0.03 0.00 0.05 0.00 0.00 0.02 0.02 -0.03 0.08 13 6 0.01 0.04 0.02 0.01 0.02 0.00 0.04 0.12 0.02 14 1 -0.01 0.00 -0.04 -0.01 -0.01 -0.01 -0.03 -0.04 -0.06 15 1 -0.01 -0.12 -0.01 -0.01 -0.02 0.00 -0.05 -0.16 -0.02 16 1 -0.01 0.22 -0.11 -0.01 0.07 -0.03 -0.03 0.44 -0.20 17 6 -0.09 0.03 -0.04 -0.07 0.03 -0.03 0.04 -0.02 0.02 18 1 -0.22 0.32 -0.09 -0.18 0.26 -0.07 0.08 -0.11 0.03 19 1 0.04 0.04 0.03 0.02 0.04 0.02 -0.01 -0.02 -0.01 20 1 0.11 -0.03 0.05 0.09 -0.04 0.04 -0.04 0.01 -0.02 21 1 -0.16 -0.07 0.17 0.08 0.03 -0.13 -0.14 -0.14 0.35 22 1 0.01 0.27 -0.29 -0.19 -0.38 0.41 0.02 0.01 0.01 28 29 30 A A A Frequencies -- 1066.4244 1066.8691 1076.2472 Red. masses -- 1.3053 1.2714 2.5346 Frc consts -- 0.8746 0.8526 1.7298 IR Inten -- 6.9438 5.9099 8.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 2 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.02 0.13 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 5 1 0.04 -0.01 -0.03 0.01 -0.01 -0.01 0.14 -0.12 -0.05 6 1 0.02 0.01 0.00 -0.02 0.03 0.00 0.06 0.05 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.15 -0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 11 8 -0.02 0.00 0.01 0.04 0.00 -0.04 0.00 0.00 0.00 12 8 0.06 0.03 -0.02 0.01 0.01 0.00 0.00 0.16 -0.02 13 6 -0.12 -0.02 0.06 -0.03 -0.01 0.01 0.01 -0.22 0.01 14 1 0.17 0.65 -0.26 0.04 0.16 -0.06 -0.02 -0.23 0.14 15 1 0.19 -0.47 0.09 0.05 -0.12 0.02 -0.04 0.22 0.01 16 1 0.20 -0.27 -0.06 0.05 -0.08 -0.01 -0.06 -0.19 0.12 17 6 0.03 -0.01 -0.03 -0.07 0.00 0.11 0.00 0.00 -0.01 18 1 0.02 -0.04 0.08 -0.04 0.13 -0.28 -0.03 0.04 0.01 19 1 -0.14 0.12 -0.01 0.54 -0.48 0.04 -0.02 0.03 0.01 20 1 0.05 -0.10 0.08 -0.22 0.40 -0.30 0.04 -0.04 0.03 21 1 -0.06 -0.03 0.00 -0.05 -0.02 -0.01 -0.70 -0.34 -0.10 22 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.12 -0.10 -0.06 31 32 33 A A A Frequencies -- 1097.1173 1111.3372 1115.5299 Red. masses -- 1.9703 2.4465 1.8068 Frc consts -- 1.3973 1.7802 1.3247 IR Inten -- 11.0976 23.7095 124.5290 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.02 -0.04 -0.01 0.02 0.00 0.00 2 6 0.04 -0.01 0.03 -0.01 -0.02 0.02 -0.01 0.00 0.02 3 6 0.02 -0.05 0.03 -0.09 0.04 -0.09 -0.02 0.01 -0.04 4 6 -0.02 -0.04 -0.05 0.01 0.02 0.03 0.01 0.01 0.02 5 1 0.05 0.04 0.03 0.02 -0.07 -0.02 0.02 -0.01 -0.01 6 1 0.06 -0.01 0.01 -0.21 0.04 -0.05 -0.07 0.01 -0.02 7 6 -0.04 0.03 -0.02 0.02 -0.04 0.03 0.04 -0.03 0.03 8 6 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.00 9 8 0.01 0.03 0.01 -0.02 -0.05 -0.01 -0.02 -0.04 -0.01 10 8 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.02 11 8 -0.11 0.07 -0.05 0.16 -0.08 0.08 0.01 0.12 0.01 12 8 0.00 0.08 -0.02 0.00 0.07 -0.03 0.01 -0.06 0.05 13 6 0.01 -0.08 0.03 0.01 -0.07 0.05 -0.03 0.05 -0.07 14 1 -0.01 -0.09 0.01 -0.01 -0.06 -0.04 0.02 0.10 0.06 15 1 -0.03 -0.02 0.01 -0.04 -0.14 0.02 0.06 0.20 -0.01 16 1 -0.03 0.07 -0.03 -0.01 0.15 -0.08 0.02 -0.26 0.13 17 6 0.11 -0.10 0.06 -0.14 0.11 -0.08 -0.03 -0.15 -0.03 18 1 0.08 -0.08 0.00 -0.12 0.13 0.00 -0.35 0.53 -0.10 19 1 0.05 -0.10 0.01 0.00 0.11 0.01 0.23 0.04 0.16 20 1 -0.06 0.03 -0.06 0.13 -0.06 0.09 0.43 -0.21 0.14 21 1 0.46 0.12 0.12 0.42 0.11 0.08 -0.04 -0.02 -0.03 22 1 -0.51 0.53 0.29 -0.41 0.49 0.31 -0.10 0.15 0.09 34 35 36 A A A Frequencies -- 1122.7052 1145.2887 1172.3222 Red. masses -- 1.7757 1.1902 2.6010 Frc consts -- 1.3187 0.9198 2.1061 IR Inten -- 45.0869 26.8646 226.5333 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.03 -0.01 -0.01 0.04 -0.02 0.03 2 6 0.02 -0.02 0.05 -0.01 0.05 -0.01 -0.01 0.03 0.03 3 6 -0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 -0.02 -0.05 4 6 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.04 -0.01 0.03 5 1 0.04 -0.03 0.01 0.24 0.72 -0.14 -0.13 -0.47 0.05 6 1 0.01 -0.01 -0.02 0.03 -0.08 -0.04 0.10 -0.18 -0.09 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.07 -0.01 0.02 8 6 0.01 0.06 -0.01 0.01 -0.07 0.00 0.08 0.22 0.06 9 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 10 8 -0.01 0.00 -0.05 0.01 -0.01 0.05 0.00 -0.01 0.02 11 8 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.05 -0.02 -0.02 12 8 0.03 -0.06 0.10 -0.01 -0.01 0.00 -0.07 -0.16 -0.10 13 6 -0.05 0.05 -0.13 0.01 0.02 0.00 0.01 0.09 0.04 14 1 0.06 0.18 0.14 0.00 0.00 -0.01 -0.10 -0.15 -0.17 15 1 0.11 0.45 -0.02 -0.01 -0.02 0.00 -0.07 -0.39 -0.03 16 1 0.01 -0.52 0.28 0.00 0.05 -0.02 0.08 0.09 -0.11 17 6 0.00 0.09 0.01 0.00 0.01 0.00 0.02 0.01 0.01 18 1 0.17 -0.25 0.05 0.02 -0.03 0.01 0.04 -0.05 -0.01 19 1 -0.12 -0.01 -0.08 -0.02 0.00 -0.01 -0.08 -0.03 -0.05 20 1 -0.21 0.10 -0.06 -0.03 0.01 -0.01 -0.12 0.03 -0.03 21 1 0.08 0.00 0.03 -0.45 -0.19 -0.14 -0.30 -0.13 -0.14 22 1 -0.22 0.24 0.14 -0.20 0.26 0.13 -0.20 0.32 0.17 37 38 39 A A A Frequencies -- 1192.2590 1237.4943 1237.8580 Red. masses -- 2.7297 1.0575 1.0600 Frc consts -- 2.2861 0.9542 0.9570 IR Inten -- 174.0606 40.8922 37.0978 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 -0.09 0.09 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.01 0.09 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.04 -0.02 -0.01 -0.01 -0.03 0.00 0.02 0.07 0.00 6 1 0.28 -0.73 -0.21 0.02 -0.04 -0.01 0.00 0.00 0.00 7 6 0.24 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.08 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.11 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.02 0.06 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 -0.04 0.00 0.01 0.00 0.00 -0.06 0.01 0.03 14 1 0.04 0.06 0.05 0.02 0.04 0.02 -0.18 -0.35 -0.10 15 1 0.02 0.12 0.02 -0.04 -0.03 -0.02 0.46 0.25 0.18 16 1 -0.04 0.02 0.01 -0.06 0.02 0.05 0.51 -0.11 -0.47 17 6 0.04 0.00 0.03 0.02 0.00 -0.06 0.00 0.00 -0.01 18 1 0.00 0.05 -0.08 -0.21 0.11 0.68 -0.03 0.02 0.08 19 1 -0.17 -0.07 -0.10 0.39 0.02 0.15 0.04 0.00 0.01 20 1 -0.22 0.03 -0.06 -0.51 -0.14 0.02 -0.06 -0.02 0.00 21 1 0.17 0.07 0.00 -0.02 0.00 -0.01 0.05 0.01 0.02 22 1 0.12 -0.04 0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 40 41 42 A A A Frequencies -- 1243.0523 1244.6872 1251.2565 Red. masses -- 1.1721 1.1700 1.4387 Frc consts -- 1.0671 1.0680 1.3271 IR Inten -- 25.6284 29.4922 176.3892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.02 -0.03 -0.03 -0.03 -0.06 -0.05 2 6 0.01 -0.04 0.02 0.00 -0.04 0.03 0.01 -0.06 0.04 3 6 -0.01 0.02 0.01 0.00 0.03 0.01 -0.01 0.04 0.02 4 6 -0.02 0.01 -0.02 -0.03 0.02 0.02 -0.04 0.02 0.00 5 1 0.09 0.28 -0.02 0.08 0.25 -0.01 0.15 0.45 -0.02 6 1 -0.16 0.28 0.07 0.15 -0.26 -0.05 0.01 -0.01 0.01 7 6 0.04 -0.01 0.03 -0.02 0.00 -0.02 0.01 -0.01 0.00 8 6 0.02 0.04 0.01 0.02 0.05 0.01 0.05 0.11 0.02 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.04 13 6 0.02 0.01 0.03 0.02 0.01 0.03 -0.02 0.00 -0.04 14 1 -0.06 -0.05 -0.38 -0.07 -0.06 -0.41 0.06 0.02 0.55 15 1 -0.33 0.04 -0.10 -0.34 0.05 -0.10 0.35 -0.32 0.08 16 1 0.07 -0.17 0.07 0.09 -0.19 0.07 -0.18 0.16 0.03 17 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 18 1 -0.08 0.21 -0.09 0.06 -0.19 0.12 -0.01 0.00 0.02 19 1 -0.16 -0.33 -0.26 0.17 0.33 0.26 0.01 0.01 0.01 20 1 -0.25 -0.26 0.20 0.21 0.26 -0.21 -0.01 0.01 -0.01 21 1 0.15 0.03 0.06 0.17 0.03 0.06 0.27 0.05 0.10 22 1 0.05 -0.12 -0.05 0.07 -0.11 -0.05 0.10 -0.19 -0.08 43 44 45 A A A Frequencies -- 1256.5159 1333.1455 1334.6753 Red. masses -- 1.4463 1.1813 1.2012 Frc consts -- 1.3454 1.2370 1.2608 IR Inten -- 166.9281 60.7708 62.4942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 0.00 0.01 3 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 -0.01 -0.01 -0.04 0.00 0.01 0.02 0.00 6 1 -0.37 0.66 0.13 0.02 -0.04 -0.01 0.04 -0.07 -0.01 7 6 0.14 -0.03 0.09 -0.02 0.01 -0.01 -0.05 0.01 -0.02 8 6 0.00 -0.01 0.00 -0.02 -0.04 -0.01 0.01 0.03 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 8 -0.06 -0.03 -0.03 0.03 -0.01 0.01 0.05 -0.01 0.02 12 8 0.00 0.00 0.00 0.01 0.05 0.01 -0.01 -0.03 -0.01 13 6 0.00 0.00 0.00 0.01 0.07 -0.02 0.00 -0.04 0.01 14 1 0.01 0.02 0.01 -0.18 -0.43 0.14 0.11 0.26 -0.09 15 1 0.01 0.01 0.00 0.01 -0.49 -0.04 0.00 0.30 0.02 16 1 -0.01 0.02 0.00 0.09 -0.41 0.25 -0.05 0.25 -0.16 17 6 0.00 -0.03 0.00 0.03 -0.03 0.01 0.05 -0.05 0.02 18 1 0.01 -0.09 0.10 -0.12 0.26 -0.07 -0.19 0.43 -0.11 19 1 -0.02 0.36 0.20 -0.25 0.16 0.00 -0.40 0.27 0.00 20 1 -0.01 0.31 -0.29 -0.20 0.14 -0.17 -0.34 0.23 -0.27 21 1 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 22 1 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1413.0060 1471.1975 1522.0954 Red. masses -- 7.1912 7.8053 6.3503 Frc consts -- 8.4594 9.9536 8.6682 IR Inten -- 7.0791 19.7688 32.4352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.20 -0.10 0.23 0.24 0.13 0.39 -0.24 -0.01 2 6 0.23 0.33 0.05 -0.17 -0.33 -0.07 0.06 0.20 0.03 3 6 -0.17 0.32 0.15 -0.06 0.38 0.21 0.02 0.11 0.07 4 6 0.14 -0.24 -0.15 -0.02 -0.32 -0.22 -0.44 0.09 -0.07 5 1 0.18 -0.24 -0.03 -0.08 0.18 -0.04 -0.01 -0.34 0.06 6 1 0.42 -0.06 -0.03 0.22 -0.19 0.07 -0.16 0.01 0.10 7 6 0.08 -0.02 0.02 0.03 -0.01 -0.01 0.02 0.02 0.00 8 6 -0.06 -0.06 0.00 0.04 0.06 0.00 -0.01 -0.05 -0.01 9 8 -0.01 -0.06 -0.01 -0.01 -0.05 0.00 -0.01 -0.04 0.00 10 8 0.02 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 13 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.06 -0.17 0.21 -0.28 0.03 -0.17 0.00 -0.36 -0.23 22 1 0.02 0.17 -0.23 -0.29 0.22 -0.09 -0.21 -0.32 -0.18 49 50 51 A A A Frequencies -- 1799.3474 1809.7783 2665.2058 Red. masses -- 12.3123 12.3787 1.0912 Frc consts -- 23.4866 23.8877 4.5668 IR Inten -- 505.5626 294.1599 64.7154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 -0.05 0.01 -0.07 0.04 0.00 0.00 0.00 3 6 0.03 -0.06 0.01 0.03 -0.08 0.01 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.07 0.20 0.00 -0.08 -0.15 0.00 -0.01 0.00 -0.01 6 1 0.03 0.03 -0.02 0.05 0.03 -0.05 0.00 0.00 0.01 7 6 0.08 0.51 0.09 0.08 0.60 0.08 0.00 0.00 0.00 8 6 0.14 -0.15 0.57 -0.11 0.17 -0.49 0.00 0.00 0.00 9 8 -0.08 -0.33 -0.06 -0.09 -0.38 -0.07 0.00 0.00 0.00 10 8 -0.09 0.08 -0.37 0.08 -0.07 0.32 0.00 0.00 0.00 11 8 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.07 0.02 0.04 14 1 0.03 0.02 0.02 -0.01 -0.06 -0.01 0.73 -0.32 -0.06 15 1 0.03 0.04 0.01 -0.03 -0.04 -0.02 0.15 0.04 -0.56 16 1 -0.01 0.08 -0.03 0.01 -0.08 0.04 0.04 0.06 0.09 17 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.04 -0.06 0.02 0.05 -0.08 0.02 0.01 0.00 0.00 19 1 0.03 0.01 0.01 0.04 0.00 0.02 0.00 0.00 0.00 20 1 0.05 0.00 0.00 0.05 0.01 0.00 0.00 0.01 0.01 21 1 -0.03 0.00 0.02 0.01 0.03 0.01 0.00 0.00 0.00 22 1 0.01 -0.02 0.02 0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2672.8501 2687.2930 2689.2126 Red. masses -- 1.0909 1.0910 1.0919 Frc consts -- 4.5919 4.6421 4.6527 IR Inten -- 60.9664 66.6676 60.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.04 0.01 0.07 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.31 0.15 0.07 -0.03 0.01 0.01 15 1 0.00 0.00 0.00 0.22 0.05 -0.57 0.01 0.00 -0.03 16 1 0.00 0.00 0.00 -0.45 -0.33 -0.41 -0.03 -0.02 -0.03 17 6 -0.02 0.01 0.08 0.00 0.00 0.00 -0.06 -0.06 0.00 18 1 -0.03 -0.01 0.04 -0.04 -0.02 -0.01 0.66 0.34 0.15 19 1 0.23 0.33 -0.53 -0.01 -0.01 0.02 0.14 0.20 -0.42 20 1 0.08 -0.50 -0.53 0.01 -0.02 -0.02 -0.08 0.25 0.32 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2705.4448 2719.9902 2752.3803 Red. masses -- 1.0700 1.0699 1.0233 Frc consts -- 4.6144 4.6639 4.5676 IR Inten -- 124.3929 175.6989 33.7616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.01 -0.05 0.01 -0.05 0.00 0.00 0.00 3 6 -0.02 0.00 -0.07 -0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.18 0.03 -0.18 0.66 -0.11 0.69 0.00 0.00 0.00 6 1 0.23 -0.07 0.93 0.06 -0.02 0.25 0.00 0.00 -0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 14 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.18 -0.05 15 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.15 -0.02 0.51 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 -0.32 -0.42 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 19 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 20 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 21 1 -0.01 0.02 0.00 -0.03 0.06 0.01 0.01 -0.02 0.00 22 1 -0.09 -0.04 -0.06 0.01 0.01 0.01 -0.02 -0.01 -0.01 58 59 60 A A A Frequencies -- 2756.0516 2761.0835 2773.1938 Red. masses -- 1.0223 1.0772 1.0836 Frc consts -- 4.5753 4.8386 4.9099 IR Inten -- 28.7137 112.6167 164.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.07 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.02 0.04 0.03 0.01 0.02 5 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.05 -0.01 0.06 6 1 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 15 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 16 1 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.02 0.01 0.01 17 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.55 0.30 0.12 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 19 1 -0.20 -0.25 0.45 0.01 0.01 -0.02 0.01 0.01 -0.02 20 1 0.05 -0.34 -0.40 0.00 0.01 0.01 0.00 0.01 0.01 21 1 0.01 -0.02 0.00 -0.15 0.34 0.06 0.36 -0.84 -0.15 22 1 -0.04 -0.02 -0.03 -0.69 -0.29 -0.52 -0.28 -0.11 -0.21 ------------------- - 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 -- 1397.642742379.679113259.06161 X 0.99988 0.00263 0.01556 Y -0.00246 0.99994 -0.01099 Z -0.01559 0.01095 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06197 0.03640 0.02658 Rotational constants (GHZ): 1.29128 0.75840 0.55376 1 imaginary frequencies ignored. Zero-point vibrational energy 406997.9 (Joules/Mol) 97.27482 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.34 56.55 57.46 119.58 138.87 (Kelvin) 144.29 191.17 232.01 252.17 345.39 390.23 432.49 503.56 581.79 708.53 782.40 887.82 910.42 975.85 1041.37 1150.20 1248.27 1287.82 1349.99 1370.99 1406.52 1534.34 1534.98 1548.48 1578.51 1598.96 1605.00 1615.32 1647.81 1686.71 1715.39 1780.48 1781.00 1788.47 1790.83 1800.28 1807.84 1918.10 1920.30 2033.00 2116.72 2189.95 2588.86 2603.86 3834.63 3845.63 3866.41 3869.17 3892.53 3913.45 3960.06 3965.34 3972.58 3990.00 Zero-point correction= 0.155017 (Hartree/Particle) Thermal correction to Energy= 0.168258 Thermal correction to Enthalpy= 0.169202 Thermal correction to Gibbs Free Energy= 0.112896 Sum of electronic and zero-point Energies= 0.003675 Sum of electronic and thermal Energies= 0.016915 Sum of electronic and thermal Enthalpies= 0.017860 Sum of electronic and thermal Free Energies= -0.038446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.583 45.006 118.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.762 Vibrational 103.806 39.045 46.443 Vibration 1 0.593 1.984 5.964 Vibration 2 0.594 1.981 5.294 Vibration 3 0.594 1.981 5.262 Vibration 4 0.600 1.961 3.816 Vibration 5 0.603 1.952 3.523 Vibration 6 0.604 1.949 3.449 Vibration 7 0.613 1.921 2.904 Vibration 8 0.622 1.890 2.535 Vibration 9 0.627 1.873 2.378 Vibration 10 0.657 1.779 1.802 Vibration 11 0.675 1.726 1.588 Vibration 12 0.693 1.673 1.414 Vibration 13 0.727 1.575 1.166 Vibration 14 0.770 1.461 0.947 Vibration 15 0.848 1.267 0.677 Vibration 16 0.899 1.153 0.557 Vibration 17 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.117896D-51 -51.928500 -119.569789 Total V=0 0.236786D+20 19.374355 44.611102 Vib (Bot) 0.114763D-65 -65.940200 -151.832921 Vib (Bot) 1 0.738559D+01 0.868385 1.999531 Vib (Bot) 2 0.526434D+01 0.721344 1.660955 Vib (Bot) 3 0.518065D+01 0.714384 1.644930 Vib (Bot) 4 0.247676D+01 0.393884 0.906952 Vib (Bot) 5 0.212767D+01 0.327904 0.755028 Vib (Bot) 6 0.204634D+01 0.310977 0.716051 Vib (Bot) 7 0.153323D+01 0.185607 0.427376 Vib (Bot) 8 0.125320D+01 0.098019 0.225697 Vib (Bot) 9 0.114782D+01 0.059876 0.137869 Vib (Bot) 10 0.816794D+00 -0.087887 -0.202368 Vib (Bot) 11 0.712114D+00 -0.147450 -0.339517 Vib (Bot) 12 0.632451D+00 -0.198973 -0.458152 Vib (Bot) 13 0.527158D+00 -0.278059 -0.640256 Vib (Bot) 14 0.439372D+00 -0.357168 -0.822409 Vib (Bot) 15 0.335969D+00 -0.473700 -1.090735 Vib (Bot) 16 0.290303D+00 -0.537148 -1.236829 Vib (Bot) 17 0.237729D+00 -0.623918 -1.436625 Vib (V=0) 0.230491D+06 5.362655 12.347969 Vib (V=0) 1 0.790249D+01 0.897764 2.067179 Vib (V=0) 2 0.578803D+01 0.762531 1.755792 Vib (V=0) 3 0.570472D+01 0.756234 1.741294 Vib (V=0) 4 0.302673D+01 0.480973 1.107481 Vib (V=0) 5 0.268563D+01 0.429046 0.987916 Vib (V=0) 6 0.260654D+01 0.416064 0.958022 Vib (V=0) 7 0.211270D+01 0.324837 0.747966 Vib (V=0) 8 0.184926D+01 0.266998 0.614785 Vib (V=0) 9 0.175200D+01 0.243534 0.560757 Vib (V=0) 10 0.145768D+01 0.163662 0.376847 Vib (V=0) 11 0.137012D+01 0.136758 0.314897 Vib (V=0) 12 0.130622D+01 0.116017 0.267139 Vib (V=0) 13 0.122656D+01 0.088690 0.204217 Vib (V=0) 14 0.116562D+01 0.066556 0.153252 Vib (V=0) 15 0.110239D+01 0.042336 0.097482 Vib (V=0) 16 0.107817D+01 0.032686 0.075261 Vib (V=0) 17 0.105364D+01 0.022691 0.052249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.117856D+07 6.071350 13.979800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000066 -0.000000001 0.000000038 2 6 0.000000018 -0.000000071 -0.000000041 3 6 -0.000000060 -0.000000002 -0.000000025 4 6 -0.000000027 0.000000069 0.000000021 5 1 0.000000007 -0.000000005 -0.000000007 6 1 0.000000014 0.000000003 -0.000000006 7 6 0.000000005 -0.000000001 0.000000010 8 6 -0.000000013 0.000000018 0.000000009 9 8 0.000000005 -0.000000013 -0.000000006 10 8 0.000000003 -0.000000003 0.000000002 11 8 -0.000000010 0.000000003 0.000000001 12 8 -0.000000008 0.000000004 0.000000002 13 6 -0.000000004 0.000000000 -0.000000003 14 1 -0.000000001 -0.000000006 0.000000002 15 1 0.000000001 0.000000001 0.000000000 16 1 0.000000000 0.000000001 0.000000000 17 6 0.000000001 -0.000000002 -0.000000003 18 1 0.000000003 -0.000000001 -0.000000001 19 1 0.000000000 0.000000003 0.000000002 20 1 -0.000000001 -0.000000002 0.000000000 21 1 -0.000000002 -0.000000003 0.000000011 22 1 0.000000003 0.000000005 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000071 RMS 0.000000019 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H10O4|JJR115|23-Feb-201 8|0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity gfprint int egral=grid=ultrafine pop=full||Extension unfrozen Optimisation PM6 to transition state jjr115||0,1|C,-0.1781266441,2.6263067533,0.3091958439 |C,-1.1371556231,1.7641695229,-0.2956988568|C,0.7322903895,0.837896377 9,-0.5986992417|C,0.969387153,1.8503700871,0.372893572|H,-1.7898249135 ,2.1426649472,-1.0897303296|H,0.5613081412,1.0636194036,-1.6568093983| C,1.172607694,-0.5626752138,-0.3727811786|C,-1.6391470641,0.5292675611 ,0.3542808198|O,0.6123467176,-1.5866833415,-0.6877658395|O,-1.50832018 72,0.1343466276,1.4894027747|O,2.3963790638,-0.5661552757,0.2606545488 |O,-2.3943930307,-0.1500733857,-0.5803486615|C,-2.8153077307,-1.493654 4149,-0.2154299091|H,-1.9444524011,-2.1546390674,-0.3190251162|H,-3.20 53459432,-1.5100699272,0.807291993|H,-3.5886453054,-1.7145471924,-0.95 70150357|C,2.9568632093,-1.8674649093,0.5862447457|H,3.9860444299,-1.6 206195474,0.8666299402|H,2.3936429012,-2.2915977471,1.4236712176|H,2.9 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5,-0.00081750,-0.00108176,-0.00078748,-0.00058173,0.00031678,-0.000679 48,0.00067115,-0.00155484,-0.00055710,0.00210007,-0.00019216,0.0003078 8,-0.00021904,-0.00006327,0.00023019,-0.00083695,-0.00046345,0.0002801 7,-0.00074688,0.00008523,0.00031487,-0.00027642,0.00009526,-0.00014186 ,0.00002792,0.00002055,-0.00003980,0.00000799,-0.00000862,0.00000285,0 .00003344,-0.00001401,0.00003010,-0.00002762,-0.00009703,-0.00023015,- 0.00019128,0.00001254,0.00010726,0.00007275,-0.00000599,0.00004842,0.0 0008824,0.00001645,-0.00000694,0.00001038,-0.00017390,0.00016626,0.001 25427,0.11831197,0.01595109,0.12364297||-0.00000007,0.,-0.00000004,-0. 00000002,0.00000007,0.00000004,0.00000006,0.,0.00000003,0.00000003,-0. 00000007,-0.00000002,0.,0.,0.,-0.00000001,0.,0.,0.,0.,0.,0.00000001,-0 .00000002,0.,0.,0.00000001,0.,0.,0.,0.,0.00000001,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,-0.00000001,0.,0.,0.|||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:55:41 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension unfrozen Optimisation PM6 to transition state jjr115.chk" -------------------------------------------------------------- Extension unfrozen Optimisation PM6 to transition state jjr115 -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1781266441,2.6263067533,0.3091958439 C,0,-1.1371556231,1.7641695229,-0.2956988568 C,0,0.7322903895,0.8378963779,-0.5986992417 C,0,0.969387153,1.8503700871,0.372893572 H,0,-1.7898249135,2.1426649472,-1.0897303296 H,0,0.5613081412,1.0636194036,-1.6568093983 C,0,1.172607694,-0.5626752138,-0.3727811786 C,0,-1.6391470641,0.5292675611,0.3542808198 O,0,0.6123467176,-1.5866833415,-0.6877658395 O,0,-1.5083201872,0.1343466276,1.4894027747 O,0,2.3963790638,-0.5661552757,0.2606545488 O,0,-2.3943930307,-0.1500733857,-0.5803486615 C,0,-2.8153077307,-1.4936544149,-0.2154299091 H,0,-1.9444524011,-2.1546390674,-0.3190251162 H,0,-3.2053459432,-1.5100699272,0.807291993 H,0,-3.5886453054,-1.7145471924,-0.9570150357 C,0,2.9568632093,-1.8674649093,0.5862447457 H,0,3.9860444299,-1.6206195474,0.8666299402 H,0,2.3936429012,-2.2915977471,1.4236712176 H,0,2.9147572221,-2.5285332857,-0.2856961295 H,0,-0.3204977838,3.6671040432,0.5399156453 H,0,1.8085337054,1.8967939838,1.0483285954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3867 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0755 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4231 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4854 calculate D2E/DX2 analytically ! ! R9 R(4,22) 1.0782 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.209 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.378 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.209 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.3804 calculate D2E/DX2 analytically ! ! R14 R(11,17) 1.4538 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4545 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0982 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.094 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.7675 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 125.9934 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 129.8796 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.9929 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.077 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 113.8134 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 122.6089 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 121.1698 calculate D2E/DX2 analytically ! ! A9 A(6,3,7) 112.7985 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.2303 calculate D2E/DX2 analytically ! ! A11 A(1,4,22) 130.4453 calculate D2E/DX2 analytically ! ! A12 A(3,4,22) 126.0134 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 128.4335 calculate D2E/DX2 analytically ! ! A14 A(3,7,11) 109.6054 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 121.949 calculate D2E/DX2 analytically ! ! A16 A(2,8,10) 130.3066 calculate D2E/DX2 analytically ! ! A17 A(2,8,12) 107.3522 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 122.288 calculate D2E/DX2 analytically ! ! A19 A(7,11,17) 116.5891 calculate D2E/DX2 analytically ! ! A20 A(8,12,13) 116.3002 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 107.6282 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 110.5703 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 102.7687 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 111.2013 calculate D2E/DX2 analytically ! ! A25 A(14,13,16) 112.0299 calculate D2E/DX2 analytically ! ! A26 A(15,13,16) 112.2354 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 102.5882 calculate D2E/DX2 analytically ! ! A28 A(11,17,19) 108.6489 calculate D2E/DX2 analytically ! ! A29 A(11,17,20) 110.3175 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 112.0286 calculate D2E/DX2 analytically ! ! A31 A(18,17,20) 112.0967 calculate D2E/DX2 analytically ! ! A32 A(19,17,20) 110.8212 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -135.5776 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 65.6284 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,5) 38.0849 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,8) -120.709 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 20.229 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,22) -153.5362 calculate D2E/DX2 analytically ! ! D7 D(21,1,4,3) -153.0878 calculate D2E/DX2 analytically ! ! D8 D(21,1,4,22) 33.1471 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,10) 11.1627 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,12) -171.4989 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,10) -148.8118 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,12) 28.5265 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,1) 59.8232 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,22) -126.0415 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) -142.5691 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,22) 31.5662 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,9) 143.0907 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,11) -38.1734 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,9) -57.28 calculate D2E/DX2 analytically ! ! D20 D(6,3,7,11) 121.4559 calculate D2E/DX2 analytically ! ! D21 D(3,7,11,17) 178.5387 calculate D2E/DX2 analytically ! ! D22 D(9,7,11,17) -2.6283 calculate D2E/DX2 analytically ! ! D23 D(2,8,12,13) 170.9137 calculate D2E/DX2 analytically ! ! D24 D(10,8,12,13) -11.4872 calculate D2E/DX2 analytically ! ! D25 D(7,11,17,18) 168.2295 calculate D2E/DX2 analytically ! ! D26 D(7,11,17,19) -73.0218 calculate D2E/DX2 analytically ! ! D27 D(7,11,17,20) 48.6462 calculate D2E/DX2 analytically ! ! D28 D(8,12,13,14) -75.9121 calculate D2E/DX2 analytically ! ! D29 D(8,12,13,15) 45.7263 calculate D2E/DX2 analytically ! ! D30 D(8,12,13,16) 165.6918 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178127 2.626307 0.309196 2 6 0 -1.137156 1.764170 -0.295699 3 6 0 0.732290 0.837896 -0.598699 4 6 0 0.969387 1.850370 0.372894 5 1 0 -1.789825 2.142665 -1.089730 6 1 0 0.561308 1.063619 -1.656809 7 6 0 1.172608 -0.562675 -0.372781 8 6 0 -1.639147 0.529268 0.354281 9 8 0 0.612347 -1.586683 -0.687766 10 8 0 -1.508320 0.134347 1.489403 11 8 0 2.396379 -0.566155 0.260655 12 8 0 -2.394393 -0.150073 -0.580349 13 6 0 -2.815308 -1.493654 -0.215430 14 1 0 -1.944452 -2.154639 -0.319025 15 1 0 -3.205346 -1.510070 0.807292 16 1 0 -3.588645 -1.714547 -0.957015 17 6 0 2.956863 -1.867465 0.586245 18 1 0 3.986044 -1.620620 0.866630 19 1 0 2.393643 -2.291598 1.423671 20 1 0 2.914757 -2.528533 -0.285696 21 1 0 -0.320498 3.667104 0.539916 22 1 0 1.808534 1.896794 1.048329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424400 0.000000 3 C 2.202622 2.108227 0.000000 4 C 1.386695 2.211780 1.423134 0.000000 5 H 2.188258 1.095318 2.881770 3.136552 0.000000 6 H 2.618002 2.286520 1.095346 2.214768 2.648348 7 C 3.529757 3.279505 1.485436 2.533795 4.075400 8 C 2.556206 1.483055 2.574323 2.924057 2.170466 9 O 4.400917 3.800354 2.429178 3.614666 4.454216 10 O 3.061400 2.445542 3.142529 3.214088 3.280932 11 O 4.101494 4.269170 2.340735 2.808647 5.165806 12 O 3.662160 2.307812 3.279111 4.028084 2.425205 13 C 4.919760 3.665522 4.262450 5.084539 3.877994 14 H 5.135369 4.001166 4.024728 5.000931 4.368606 15 H 5.149929 4.026741 4.795283 5.376770 4.352570 16 H 5.663739 4.306810 5.031286 5.937420 4.258104 17 C 5.486247 5.543247 3.697539 4.221123 6.435921 18 H 5.973896 6.249399 4.333406 4.625123 7.165914 19 H 5.660551 5.645531 4.079682 4.504280 6.594033 20 H 6.040878 5.902999 4.024175 4.836631 6.678297 21 H 1.075528 2.233012 3.226333 2.234328 2.671813 22 H 2.241724 3.240538 2.234338 1.078209 4.192843 6 7 8 9 10 6 H 0.000000 7 C 2.160382 0.000000 8 C 3.028534 3.102728 0.000000 9 O 2.822367 1.209008 3.260726 0.000000 10 O 3.878861 3.337805 1.208958 3.492740 0.000000 11 O 3.114533 1.377995 4.182605 2.263570 4.152975 12 O 3.371645 3.596779 1.380374 3.334047 2.269337 13 C 4.474233 4.098164 2.408347 3.461296 2.695377 14 H 4.292516 3.500472 2.783865 2.644951 2.949590 15 H 5.184916 4.632128 2.610957 4.100713 2.459528 16 H 5.042820 4.933322 3.248807 4.211553 3.705553 17 C 4.400140 2.409518 5.188588 2.683039 4.976023 18 H 5.030080 3.251279 6.043782 3.714719 5.801361 19 H 4.909612 2.776210 5.036295 2.850980 4.595089 20 H 4.508019 2.628168 5.522478 2.519888 5.459443 21 H 3.518709 4.577490 3.408711 5.475371 3.846144 22 H 3.093141 2.910832 3.773372 4.071793 3.781836 11 12 13 14 15 11 O 0.000000 12 O 4.881794 0.000000 13 C 5.314940 1.454491 0.000000 14 H 4.658554 2.070995 1.098190 0.000000 15 H 5.706935 2.105417 1.094696 1.809396 0.000000 16 H 6.214663 2.003920 1.093980 1.817713 1.817005 17 C 1.453808 5.739888 5.839553 4.992482 6.176521 18 H 2.001534 6.705687 6.888060 6.071388 7.192485 19 H 2.080809 5.614936 5.518744 4.677052 5.686773 20 H 2.101938 5.825029 5.823191 4.873687 6.299806 21 H 5.037846 4.486299 5.781700 6.104728 5.932703 22 H 2.651813 4.950439 5.871298 5.689347 6.066614 16 17 18 19 20 16 H 0.000000 17 C 6.726717 0.000000 18 H 7.791690 1.094880 0.000000 19 H 6.464397 1.094709 1.815558 0.000000 20 H 6.588436 1.095018 1.816540 1.802674 0.000000 21 H 6.471766 6.432316 6.827376 6.607095 7.038070 22 H 6.796523 3.962553 4.140865 4.245687 4.752565 21 22 21 H 0.000000 22 H 2.815183 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 -0.817837 2.489526 0.089735 2 6 0 -1.525243 1.353417 -0.397860 3 6 0 0.513251 0.951101 -0.754655 4 6 0 0.501098 2.063528 0.132851 5 1 0 -2.289355 1.475424 -1.173081 6 1 0 0.242947 1.037065 -1.812638 7 6 0 1.332604 -0.253824 -0.465974 8 6 0 -1.638907 0.083959 0.360432 9 8 0 1.064804 -1.413419 -0.678867 10 8 0 -1.357191 -0.169086 1.508555 11 8 0 2.534718 0.126768 0.089851 12 8 0 -2.214825 -0.847431 -0.479963 13 6 0 -2.232376 -2.221569 -0.003538 14 1 0 -1.217765 -2.626051 -0.117471 15 1 0 -2.560057 -2.262646 1.040156 16 1 0 -2.944447 -2.703025 -0.680256 17 6 0 3.446119 -0.942313 0.463978 18 1 0 4.377597 -0.402743 0.663918 19 1 0 3.057237 -1.436231 1.360195 20 1 0 3.552443 -1.656732 -0.359045 21 1 0 -1.232776 3.466924 0.260847 22 1 0 1.321861 2.390404 0.750941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912751 0.7583969 0.5537610 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.545487838563 4.704522615041 0.169575374803 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 -2.882290922291 2.557588355059 -0.751845857766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.969904510060 1.797319483084 -1.426090865600 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 0.946938320385 3.899503292524 0.251052800137 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 -4.326253914737 2.788147101109 -2.216802683700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.459103185630 1.959767892853 -3.425389525832 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 2.518257241082 -0.479658118570 -0.880563985020 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 -3.097084687750 0.158659087531 0.681118617143 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 2.012187759141 -2.670974680898 -1.282872489688 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 -2.564718726122 -0.319526062261 2.850755144869 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 4.789922565652 0.239556802948 0.169794032903 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 -4.185412511634 -1.601411954308 -0.906998758271 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 -4.218579096963 -4.198156688090 -0.006685102953 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 -2.301242900000 -4.962518033001 -0.221987891346 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 -4.837806950933 -4.275780705792 1.965610613356 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 -5.564198665972 -5.107976083602 -1.285498032327 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 6.512221649076 -1.780713758201 0.876792050297 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 8.272459124813 -0.761073397638 1.254622845465 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 5.777341476255 -2.714083118537 2.570396835164 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 6.713144333027 -3.130768891176 -0.678495967527 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 -2.329608707619 6.551537092124 0.492928995451 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 2.497955273016 4.517209689549 1.419073186549 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 427.6095029672 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 unfrozen Optimisation PM6 to 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) = -0.151342107200 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.27D-01 Max=3.84D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.98D-02 Max=3.77D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.21D-02 Max=1.68D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.31D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.82D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.39D-05 Max=9.79D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.46D-05 Max=1.32D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=3.07D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=6.68D-07 Max=8.20D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.29D-07 Max=9.27D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=1.95D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 86.66 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 -- -1.18557 -1.17935 -1.12701 -1.11814 -1.11552 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79408 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62304 -0.60537 -0.59516 -0.58611 -0.54989 Alpha occ. eigenvalues -- -0.53608 -0.52635 -0.52119 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48258 -0.47605 -0.42242 -0.41869 -0.41203 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37788 Alpha virt. eigenvalues -- -0.04944 -0.00180 0.02726 0.03625 0.04652 Alpha virt. eigenvalues -- 0.05185 0.10602 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16772 0.17498 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19161 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20170 0.20249 0.20524 0.20594 0.21703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12701 -1.11814 -1.11552 1 1 C 1S 0.04031 0.09609 0.22188 -0.30063 0.22669 2 1PX 0.00482 0.00840 0.05054 -0.05391 0.04235 3 1PY -0.02715 -0.05132 -0.07494 0.09838 -0.07905 4 1PZ -0.00338 -0.00418 -0.02497 0.03303 -0.03441 5 2 C 1S 0.06908 0.14666 0.16385 -0.22196 0.24174 6 1PX 0.01650 0.02143 0.06819 -0.09720 0.04588 7 1PY -0.02660 -0.05343 0.04833 -0.07551 -0.00241 8 1PZ 0.02569 0.06722 0.02339 -0.03660 -0.00020 9 3 C 1S 0.12860 0.04666 0.22193 -0.23309 0.20886 10 1PX 0.02708 -0.04153 0.01134 0.05719 -0.04225 11 1PY -0.07458 0.04669 0.06548 -0.06883 0.05361 12 1PZ 0.01869 0.02206 0.06480 -0.04243 0.03482 13 4 C 1S 0.04877 0.08448 0.25584 -0.28586 0.23041 14 1PX -0.01146 -0.03951 -0.05975 0.10542 -0.07591 15 1PY -0.02829 -0.01521 -0.04759 0.03527 -0.03510 16 1PZ -0.01091 -0.01148 -0.04537 0.04914 -0.04643 17 5 H 1S 0.01835 0.03844 0.04664 -0.05919 0.09544 18 6 H 1S 0.04878 0.01783 0.07413 -0.09658 0.08880 19 7 C 1S 0.47167 -0.16447 0.10954 -0.01809 0.03292 20 1PX -0.01071 -0.01826 0.19624 0.17276 -0.07364 21 1PY -0.24800 0.12320 0.23842 0.03498 0.03540 22 1PZ -0.02365 0.01112 0.11217 0.07255 -0.02422 23 8 C 1S 0.19055 0.46801 -0.01541 0.04079 0.09018 24 1PX 0.02561 0.04516 0.03586 -0.09340 -0.10350 25 1PY -0.03112 -0.08446 0.09809 -0.18047 -0.04071 26 1PZ 0.07639 0.22104 -0.01217 -0.06501 -0.33199 27 9 O 1S 0.60148 -0.24988 -0.32255 -0.13585 0.00861 28 1PX 0.08054 -0.04008 0.02163 0.02945 -0.02007 29 1PY 0.29900 -0.11466 -0.07230 -0.05417 0.01586 30 1PZ 0.06032 -0.02296 0.00496 0.00810 -0.00500 31 10 O 1S 0.22204 0.58951 -0.04562 -0.03013 -0.39830 32 1PX -0.02561 -0.07446 0.01626 -0.02455 0.01603 33 1PY 0.02197 0.05650 0.02289 -0.05222 -0.04598 34 1PZ -0.11689 -0.29667 0.01858 -0.00640 0.07939 35 11 O 1S 0.23250 -0.10299 0.62302 0.42004 -0.13975 36 1PX -0.08887 0.02606 -0.07354 0.00703 -0.01966 37 1PY -0.11370 0.05363 -0.10970 -0.10765 0.04823 38 1PZ -0.04542 0.01667 -0.03311 -0.00359 -0.00453 39 12 O 1S 0.08646 0.21144 -0.17710 0.47035 0.58344 40 1PX 0.02728 0.06048 -0.01450 0.03749 0.06381 41 1PY 0.01484 0.03175 0.02787 -0.04908 0.01933 42 1PZ 0.05003 0.12754 -0.04898 0.11242 0.10222 43 13 C 1S 0.03248 0.08118 -0.07744 0.17941 0.15720 44 1PX 0.00680 0.01380 -0.00426 0.00650 0.00868 45 1PY 0.02493 0.06292 -0.04540 0.11335 0.11942 46 1PZ 0.00393 0.01063 0.00791 -0.02326 -0.03250 47 14 H 1S 0.01569 0.03323 -0.03054 0.06387 0.05666 48 15 H 1S 0.01755 0.04469 -0.03095 0.06905 0.05285 49 16 H 1S 0.00733 0.01866 -0.02632 0.06184 0.05358 50 17 C 1S 0.09095 -0.04612 0.17879 0.16611 -0.07076 51 1PX -0.06148 0.02735 -0.09446 -0.07035 0.02608 52 1PY 0.02194 -0.01167 0.08940 0.06944 -0.02580 53 1PZ -0.02794 0.01283 -0.03873 -0.02997 0.01148 54 18 H 1S 0.02145 -0.01213 0.06063 0.05929 -0.02575 55 19 H 1S 0.03917 -0.01901 0.06409 0.06027 -0.02598 56 20 H 1S 0.04725 -0.02282 0.06344 0.06103 -0.02682 57 21 H 1S 0.00803 0.02319 0.06119 -0.08571 0.06314 58 22 H 1S 0.01414 0.02041 0.08007 -0.07580 0.06248 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79408 1 1 C 1S 0.15849 0.23250 -0.23265 -0.19522 -0.28006 2 1PX -0.08569 0.09429 0.13146 -0.18224 0.22309 3 1PY -0.04564 0.01638 0.01608 -0.09836 -0.06255 4 1PZ -0.01715 0.00238 0.01449 -0.05514 0.04932 5 2 C 1S 0.30972 -0.13371 -0.25985 0.29602 -0.10988 6 1PX -0.04117 0.09588 0.03553 -0.06019 -0.00288 7 1PY -0.02230 0.18377 -0.09763 -0.10891 -0.27523 8 1PZ 0.04427 -0.00360 -0.04416 -0.00643 0.04085 9 3 C 1S -0.31116 -0.05307 0.34463 0.18362 0.02542 10 1PX -0.14264 -0.05193 0.05528 -0.00057 -0.04780 11 1PY 0.06526 0.13068 0.00182 -0.15928 0.19320 12 1PZ -0.03358 0.02575 0.00394 -0.08123 0.09731 13 4 C 1S -0.11505 0.21598 0.15857 -0.29813 0.29274 14 1PX -0.10064 -0.08543 0.10890 0.04510 0.13026 15 1PY 0.08731 0.06139 -0.10598 -0.12533 -0.04611 16 1PZ 0.04138 0.00324 -0.06258 -0.06042 0.01590 17 5 H 1S 0.13513 -0.08178 -0.11800 0.14969 -0.08546 18 6 H 1S -0.09930 -0.02561 0.14469 0.12080 -0.02438 19 7 C 1S -0.28868 -0.16518 0.06782 0.13132 -0.22813 20 1PX 0.01745 -0.02201 -0.16150 -0.09406 -0.01292 21 1PY -0.22826 -0.11649 0.09915 0.10995 -0.07682 22 1PZ -0.00205 -0.00941 -0.06815 -0.04735 0.02671 23 8 C 1S 0.19596 -0.26828 -0.01940 0.13761 0.24052 24 1PX -0.03461 0.05368 -0.00723 0.04968 -0.00025 25 1PY 0.10924 -0.05454 -0.11144 0.18146 0.02321 26 1PZ -0.12356 0.16725 -0.00653 -0.05813 -0.08830 27 9 O 1S 0.15244 0.10656 -0.08774 -0.13979 0.22071 28 1PX 0.01765 -0.00164 -0.03623 -0.03058 -0.04324 29 1PY -0.06880 -0.04525 0.03565 0.05844 -0.13901 30 1PZ 0.00329 0.00167 -0.01772 -0.01211 -0.00663 31 10 O 1S -0.10532 0.11600 0.03259 -0.12269 -0.20996 32 1PX -0.00943 0.01647 0.00269 0.00708 -0.02602 33 1PY 0.03848 -0.03083 -0.03047 0.05156 0.01723 34 1PZ -0.03265 0.06058 -0.00239 -0.04305 -0.13405 35 11 O 1S 0.01141 -0.04684 -0.23544 -0.11891 0.16592 36 1PX 0.27406 0.18304 0.13759 0.00889 0.14251 37 1PY -0.13722 -0.07933 -0.06540 -0.02773 0.05391 38 1PZ 0.11659 0.08217 0.06258 -0.00327 0.08736 39 12 O 1S -0.01876 -0.01552 0.09677 -0.25629 -0.22852 40 1PX 0.03734 -0.07586 0.02871 0.00488 0.09168 41 1PY 0.19744 -0.35168 0.10517 -0.08442 0.13327 42 1PZ 0.00203 -0.01477 0.00478 0.00870 0.10585 43 13 C 1S -0.21230 0.43399 -0.23696 0.38154 0.16652 44 1PX 0.00647 -0.01525 0.01013 -0.00489 0.02527 45 1PY -0.02358 0.01724 0.04069 -0.11865 -0.12997 46 1PZ 0.01889 -0.03304 -0.00011 0.02723 0.08570 47 14 H 1S -0.08530 0.18197 -0.10817 0.19037 0.11401 48 15 H 1S -0.08608 0.17921 -0.10844 0.18834 0.12007 49 16 H 1S -0.09648 0.20467 -0.12070 0.19643 0.07289 50 17 C 1S 0.36635 0.27208 0.44284 0.18318 -0.11329 51 1PX -0.00829 0.01023 0.07950 0.04347 -0.04255 52 1PY 0.04235 0.01503 -0.05738 -0.04452 0.11224 53 1PZ -0.00344 0.00525 0.03445 0.01686 -0.00904 54 18 H 1S 0.16833 0.12976 0.22580 0.09406 -0.04425 55 19 H 1S 0.15203 0.11765 0.21343 0.09317 -0.07682 56 20 H 1S 0.14968 0.11472 0.20874 0.09302 -0.09127 57 21 H 1S 0.06696 0.09498 -0.12432 -0.10472 -0.20733 58 22 H 1S -0.06563 0.07512 0.07818 -0.15678 0.18839 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.13163 0.26406 0.05161 0.01752 -0.01571 2 1PX -0.08449 -0.02736 0.03326 -0.09452 -0.03036 3 1PY -0.11810 0.23909 -0.05020 0.20585 -0.11696 4 1PZ -0.12068 0.03237 0.13453 0.08593 -0.06932 5 2 C 1S 0.10093 -0.23245 -0.08578 0.10742 0.04444 6 1PX 0.05167 0.08939 0.16671 -0.27935 0.06305 7 1PY 0.06430 0.08084 -0.13334 -0.00992 0.10493 8 1PZ -0.11497 0.02402 0.30443 -0.10122 -0.09843 9 3 C 1S 0.27251 0.11813 -0.05271 -0.04407 -0.03545 10 1PX -0.12527 -0.00414 -0.00876 0.19529 -0.06103 11 1PY 0.07429 -0.14559 -0.20397 -0.19831 -0.03344 12 1PZ -0.17418 -0.20676 0.11507 0.07002 0.23127 13 4 C 1S -0.15408 -0.16295 -0.05007 0.12900 -0.02654 14 1PX -0.02038 -0.16575 -0.10414 0.27600 -0.05022 15 1PY -0.14893 0.10007 0.00040 0.12877 -0.12073 16 1PZ -0.17754 -0.04707 0.12427 0.22249 -0.01984 17 5 H 1S 0.07827 -0.15365 -0.26129 0.22463 0.04433 18 6 H 1S 0.24907 0.16340 -0.11421 -0.09618 -0.14973 19 7 C 1S -0.22525 0.01771 0.07857 0.06816 0.04893 20 1PX -0.13380 -0.14578 -0.21838 -0.24782 -0.21055 21 1PY -0.00338 0.05697 0.01875 0.11597 -0.05695 22 1PZ -0.10380 -0.14099 0.00082 -0.09082 0.30747 23 8 C 1S -0.17293 0.09943 0.11975 -0.04814 -0.08939 24 1PX 0.04878 -0.04986 0.21380 -0.11953 0.07819 25 1PY 0.02310 -0.26253 0.23067 0.07011 -0.19007 26 1PZ 0.03388 -0.01379 0.06549 -0.02896 -0.09893 27 9 O 1S 0.20853 -0.02986 -0.11176 -0.00100 -0.09559 28 1PX -0.11310 -0.09862 -0.13775 -0.19192 -0.16358 29 1PY -0.12732 0.06052 0.16000 0.09249 0.10397 30 1PZ -0.08776 -0.08863 0.02955 -0.07176 0.31069 31 10 O 1S 0.17424 -0.16299 -0.20625 0.14611 0.11384 32 1PX 0.05120 -0.06950 0.11043 -0.04814 0.12274 33 1PY -0.00397 -0.13718 0.23631 0.00852 -0.19849 34 1PZ 0.11857 -0.15239 -0.19816 0.15771 0.08799 35 11 O 1S 0.25441 0.10305 0.06225 0.11357 -0.00427 36 1PX 0.30700 0.19685 0.14927 0.19372 -0.08221 37 1PY 0.08019 0.04083 0.02965 0.19440 -0.06445 38 1PZ 0.11577 0.03370 0.14577 0.12422 0.40065 39 12 O 1S 0.14442 -0.18165 0.09476 0.03155 -0.04768 40 1PX -0.06191 0.15791 -0.02048 -0.09783 0.20058 41 1PY -0.12334 0.18567 -0.27079 0.08878 0.07898 42 1PZ -0.12085 0.24440 -0.16039 -0.06391 0.05276 43 13 C 1S -0.08642 0.03345 -0.04940 0.02894 0.00269 44 1PX -0.01398 0.07125 -0.00850 -0.05275 0.14841 45 1PY 0.08158 -0.07054 0.12269 -0.07039 -0.03747 46 1PZ -0.08295 0.17000 -0.20669 0.00106 0.09205 47 14 H 1S -0.05644 0.06036 -0.04376 0.00392 0.09416 48 15 H 1S -0.08434 0.10251 -0.15437 0.02908 0.03262 49 16 H 1S -0.02790 -0.05567 0.02371 0.05661 -0.08698 50 17 C 1S -0.12740 -0.03220 -0.01994 0.01055 -0.01626 51 1PX -0.04773 0.00259 -0.00634 0.10075 -0.14924 52 1PY 0.21582 0.13686 0.15304 0.17508 0.06948 53 1PZ -0.02324 -0.01778 0.04893 0.07072 0.25752 54 18 H 1S -0.02709 0.02333 0.03923 0.12374 -0.03845 55 19 H 1S -0.11820 -0.06285 -0.02736 -0.02948 0.14075 56 20 H 1S -0.13375 -0.06286 -0.09899 -0.09493 -0.17543 57 21 H 1S -0.11778 0.27002 0.00245 0.16176 -0.07675 58 22 H 1S -0.16329 -0.15122 -0.03103 0.30463 -0.06776 16 17 18 19 20 O O O O O Eigenvalues -- -0.62304 -0.60537 -0.59516 -0.58611 -0.54989 1 1 C 1S -0.05348 0.03443 0.06954 -0.02194 -0.03264 2 1PX 0.19711 0.07146 0.09724 -0.07398 0.31829 3 1PY -0.04575 0.08989 0.17473 0.30328 -0.15108 4 1PZ 0.00017 0.04800 0.09724 -0.00311 -0.02582 5 2 C 1S 0.01177 -0.01504 -0.13814 0.01288 0.05845 6 1PX -0.00531 0.05282 0.01892 -0.16154 0.00969 7 1PY -0.11062 -0.14889 -0.20557 -0.05581 -0.07003 8 1PZ -0.07677 -0.01454 0.11773 -0.17137 -0.11672 9 3 C 1S -0.05736 -0.03157 0.09038 0.09096 -0.12584 10 1PX -0.11702 -0.02492 -0.05284 -0.02149 -0.10655 11 1PY 0.01275 -0.07904 0.00252 0.07035 -0.08767 12 1PZ -0.12603 -0.05295 -0.12629 -0.26062 -0.30678 13 4 C 1S 0.08537 -0.01688 -0.06651 0.03947 0.03030 14 1PX -0.08010 -0.04520 -0.14482 0.23137 -0.18859 15 1PY 0.12712 0.08900 0.03669 0.13133 0.30307 16 1PZ 0.03608 0.06129 -0.06219 0.01579 0.10732 17 5 H 1S 0.03837 -0.03307 -0.14261 0.16087 0.07809 18 6 H 1S 0.06998 0.02002 0.12945 0.23321 0.15554 19 7 C 1S 0.08457 -0.01969 -0.03813 -0.05801 0.01926 20 1PX 0.00071 0.05634 -0.00788 0.04331 0.07521 21 1PY -0.23585 0.07389 0.02172 -0.06787 -0.03211 22 1PZ -0.13575 -0.05727 0.13429 0.07721 -0.10329 23 8 C 1S -0.03342 -0.01417 0.03178 0.06133 -0.00854 24 1PX -0.01089 0.28482 -0.13906 0.12074 0.01892 25 1PY 0.02595 -0.00863 0.19054 0.00080 -0.00677 26 1PZ -0.08763 -0.23144 -0.06776 0.07726 -0.00079 27 9 O 1S -0.37853 0.09330 0.07510 -0.01254 -0.04190 28 1PX 0.15888 -0.02417 -0.03482 0.05895 0.05133 29 1PY 0.41368 -0.11938 -0.12792 -0.05514 0.11641 30 1PZ -0.00374 -0.08939 0.10732 0.09416 -0.15111 31 10 O 1S 0.14358 0.19561 0.13727 -0.14981 0.00011 32 1PX 0.04355 0.35942 -0.06604 0.03521 0.00728 33 1PY -0.02596 -0.06578 0.15184 0.05485 -0.03972 34 1PZ 0.14828 0.12761 0.20144 -0.23695 -0.00227 35 11 O 1S -0.09325 0.03351 -0.00750 -0.07092 0.09967 36 1PX 0.26004 -0.04991 -0.15773 -0.07013 -0.17084 37 1PY -0.34269 0.10664 -0.04366 -0.22748 0.27986 38 1PZ -0.04213 -0.15686 0.19141 0.17293 0.06376 39 12 O 1S 0.02661 0.05264 0.12509 -0.03977 -0.04911 40 1PX -0.00380 0.38874 -0.23984 0.11745 -0.00199 41 1PY 0.11299 0.09545 0.29421 -0.23131 -0.11681 42 1PZ -0.08119 -0.29736 -0.19594 -0.05246 0.08617 43 13 C 1S 0.03824 0.03988 0.05876 -0.02884 -0.01006 44 1PX -0.03031 0.29737 -0.22552 0.11857 -0.02200 45 1PY -0.10079 -0.20055 -0.25291 0.10704 0.12418 46 1PZ 0.00816 -0.14614 -0.03283 -0.17503 0.04531 47 14 H 1S 0.01704 0.25733 -0.03570 0.04144 -0.05836 48 15 H 1S 0.03462 -0.12222 0.06263 -0.15483 0.02499 49 16 H 1S 0.05929 0.01354 0.22016 -0.02658 -0.05483 50 17 C 1S -0.08178 0.02499 0.00260 -0.02409 0.01616 51 1PX -0.18555 0.11256 -0.14025 -0.28753 0.14874 52 1PY 0.17789 -0.08567 -0.08201 -0.05854 -0.03430 53 1PZ -0.18645 -0.07323 0.19925 0.10938 0.39868 54 18 H 1S -0.11412 0.04062 -0.08205 -0.18712 0.14129 55 19 H 1S -0.15406 -0.02586 0.16712 0.13172 0.21341 56 20 H 1S -0.04243 0.09440 -0.07148 -0.06137 -0.17091 57 21 H 1S -0.10518 0.06016 0.12975 0.19668 -0.20993 58 22 H 1S 0.03646 0.01075 -0.12403 0.17405 0.03090 21 22 23 24 25 O O O O O Eigenvalues -- -0.53608 -0.52635 -0.52119 -0.51770 -0.50140 1 1 C 1S -0.01014 -0.01203 0.00346 -0.00757 -0.00151 2 1PX 0.05447 0.18039 -0.20864 -0.17138 0.23780 3 1PY 0.13608 0.11598 -0.00134 0.17982 0.27611 4 1PZ -0.12060 0.02240 -0.05252 0.05671 0.04368 5 2 C 1S -0.06132 0.02588 0.00931 -0.00638 -0.02676 6 1PX -0.08276 -0.03519 0.11217 0.02873 -0.22927 7 1PY 0.03450 -0.15886 0.09204 -0.15968 -0.26098 8 1PZ -0.21033 -0.18779 0.02637 0.17786 -0.18805 9 3 C 1S -0.01190 0.00227 -0.00721 0.05817 0.02384 10 1PX -0.02311 -0.11589 0.02552 -0.04415 0.08825 11 1PY 0.21955 -0.12951 0.05984 0.20176 0.06357 12 1PZ 0.05574 -0.05417 0.07143 -0.07465 0.33142 13 4 C 1S 0.00605 -0.00877 -0.00529 -0.02069 0.01478 14 1PX -0.04877 -0.11054 0.18350 0.16827 -0.25975 15 1PY -0.05528 0.12467 -0.09558 -0.08351 -0.13739 16 1PZ -0.23169 0.06850 0.00065 -0.07852 -0.24341 17 5 H 1S 0.12045 0.11695 -0.05690 -0.12737 0.18024 18 6 H 1S -0.02439 0.05858 -0.05161 0.10240 -0.23780 19 7 C 1S 0.02269 -0.01191 -0.01592 -0.01799 0.03467 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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 1.12545 47 14 H 1S 0.00000 0.83878 48 15 H 1S 0.00000 0.00000 0.84814 49 16 H 1S 0.00000 0.00000 0.00000 0.84651 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 1.10539 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 0.97469 52 1PY 0.00000 0.97008 53 1PZ 0.00000 0.00000 1.12675 54 18 H 1S 0.00000 0.00000 0.00000 0.84327 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.85014 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 0.84821 57 21 H 1S 0.00000 0.82883 58 22 H 1S 0.00000 0.00000 0.82313 Gross orbital populations: 1 1 1 C 1S 1.11171 2 1PX 0.98604 3 1PY 1.03986 4 1PZ 1.00402 5 2 C 1S 1.14420 6 1PX 1.03600 7 1PY 0.97709 8 1PZ 1.04568 9 3 C 1S 1.15371 10 1PX 0.98646 11 1PY 0.99630 12 1PZ 1.10455 13 4 C 1S 1.11601 14 1PX 1.01852 15 1PY 0.95052 16 1PZ 0.98399 17 5 H 1S 0.82023 18 6 H 1S 0.80397 19 7 C 1S 1.09482 20 1PX 0.76581 21 1PY 0.83958 22 1PZ 0.68495 23 8 C 1S 1.08632 24 1PX 0.69204 25 1PY 0.81695 26 1PZ 0.78646 27 9 O 1S 1.85196 28 1PX 1.75496 29 1PY 1.33477 30 1PZ 1.56379 31 10 O 1S 1.85203 32 1PX 1.55332 33 1PY 1.78732 34 1PZ 1.31061 35 11 O 1S 1.84989 36 1PX 1.37382 37 1PY 1.46685 38 1PZ 1.73782 39 12 O 1S 1.85013 40 1PX 1.74778 41 1PY 1.28347 42 1PZ 1.55635 43 13 C 1S 1.10732 44 1PX 1.16122 45 1PY 0.78141 46 1PZ 1.12545 47 14 H 1S 0.83878 48 15 H 1S 0.84814 49 16 H 1S 0.84651 50 17 C 1S 1.10539 51 1PX 0.97469 52 1PY 0.97008 53 1PZ 1.12675 54 18 H 1S 0.84327 55 19 H 1S 0.85014 56 20 H 1S 0.84821 57 21 H 1S 0.82883 58 22 H 1S 0.82313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.202975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069041 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820228 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803975 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 3.385156 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.381768 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.505480 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.503290 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.428381 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.437730 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 4.175399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838779 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848143 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846506 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176921 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843265 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 0.850141 0.000000 0.000000 0.000000 20 H 0.000000 0.848213 0.000000 0.000000 21 H 0.000000 0.000000 0.828826 0.000000 22 H 0.000000 0.000000 0.000000 0.823127 Mulliken charges: 1 1 C -0.141636 2 C -0.202975 3 C -0.241019 4 C -0.069041 5 H 0.179772 6 H 0.196025 7 C 0.614844 8 C 0.618232 9 O -0.505480 10 O -0.503290 11 O -0.428381 12 O -0.437730 13 C -0.175399 14 H 0.161221 15 H 0.151857 16 H 0.153494 17 C -0.176921 18 H 0.156735 19 H 0.149859 20 H 0.151787 21 H 0.171174 22 H 0.176873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029538 2 C -0.023203 3 C -0.044994 4 C 0.107831 7 C 0.614844 8 C 0.618232 9 O -0.505480 10 O -0.503290 11 O -0.428381 12 O -0.437730 13 C 0.291173 17 C 0.281459 APT charges: 1 1 C -0.258898 2 C -0.296603 3 C -0.375112 4 C -0.162304 5 H 0.210592 6 H 0.154402 7 C 1.449859 8 C 1.364958 9 O -0.786697 10 O -0.751575 11 O -0.844921 12 O -0.795787 13 C -0.123655 14 H 0.148295 15 H 0.149628 16 H 0.156822 17 C -0.097844 18 H 0.153947 19 H 0.134265 20 H 0.152270 21 H 0.214942 22 H 0.203428 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043956 2 C -0.086012 3 C -0.220710 4 C 0.041124 7 C 1.449859 8 C 1.364958 9 O -0.786697 10 O -0.751575 11 O -0.844921 12 O -0.795787 13 C 0.331091 17 C 0.342637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8435 Y= 1.4614 Z= -1.2617 Tot= 2.1069 N-N= 4.276095029672D+02 E-N=-7.707221228973D+02 KE=-3.960407612328D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185572 -0.985874 2 O -1.179354 -0.987088 3 O -1.127015 -0.968711 4 O -1.118142 -0.991968 5 O -1.115516 -0.966047 6 O -0.992718 -0.936556 7 O -0.966022 -0.911648 8 O -0.900746 -0.886767 9 O -0.871226 -0.853687 10 O -0.794075 -0.738732 11 O -0.759874 -0.689025 12 O -0.704196 -0.640539 13 O -0.658488 -0.569880 14 O -0.654002 -0.596865 15 O -0.626232 -0.526865 16 O -0.623035 -0.495622 17 O -0.605368 -0.501093 18 O -0.595156 -0.515291 19 O -0.586111 -0.531329 20 O -0.549894 -0.495377 21 O -0.536080 -0.483437 22 O -0.526350 -0.471012 23 O -0.521186 -0.451969 24 O -0.517703 -0.468368 25 O -0.501400 -0.463004 26 O -0.482577 -0.395418 27 O -0.476052 -0.403742 28 O -0.422417 -0.296321 29 O -0.418693 -0.291554 30 O -0.412030 -0.286472 31 O -0.407085 -0.270966 32 O -0.385546 -0.354293 33 O -0.377884 -0.376519 34 V -0.049440 -0.305145 35 V -0.001799 -0.281623 36 V 0.027264 -0.216512 37 V 0.036245 -0.215172 38 V 0.046522 -0.198018 39 V 0.051850 -0.200354 40 V 0.106022 -0.178594 41 V 0.111683 -0.179808 42 V 0.125317 -0.117868 43 V 0.128440 -0.132832 44 V 0.132748 -0.178229 45 V 0.141590 -0.171155 46 V 0.165085 -0.109382 47 V 0.167723 -0.091940 48 V 0.174984 -0.231243 49 V 0.180139 -0.268144 50 V 0.190180 -0.248552 51 V 0.191611 -0.231665 52 V 0.192296 -0.224538 53 V 0.199709 -0.237244 54 V 0.201698 -0.234827 55 V 0.202491 -0.253279 56 V 0.205241 -0.251184 57 V 0.205938 -0.267465 58 V 0.217033 -0.274797 Total kinetic energy from orbitals=-3.960407612328D+01 Exact polarizability: 106.030 -0.245 95.313 9.522 9.866 58.626 Approx polarizability: 74.655 1.677 72.786 13.546 10.557 48.712 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 --- -681.2804 -1.1678 -0.8777 -0.2298 0.3467 0.3884 Low frequencies --- 0.7678 28.0366 39.3050 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 134.3632615 23.3633408 98.0539158 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 -- -681.2804 28.0366 39.3050 Red. masses -- 3.0103 5.3118 3.7508 Frc consts -- 0.8232 0.0025 0.0034 IR Inten -- 20.4116 4.0906 1.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.10 0.00 0.00 0.02 0.01 0.04 0.00 2 6 0.26 -0.14 -0.12 0.00 0.02 -0.02 -0.03 0.05 0.03 3 6 -0.20 -0.02 -0.01 0.00 -0.02 0.08 -0.05 0.00 -0.02 4 6 -0.02 0.12 0.01 -0.01 -0.02 0.08 0.00 0.02 -0.04 5 1 0.46 -0.17 -0.33 0.04 0.04 -0.05 -0.06 0.05 0.06 6 1 0.40 0.23 -0.15 0.05 -0.02 0.06 -0.07 -0.01 -0.02 7 6 -0.07 0.00 0.02 -0.01 -0.03 0.11 -0.08 -0.02 -0.02 8 6 -0.02 -0.01 0.03 -0.07 0.02 -0.02 0.01 0.05 0.04 9 8 0.00 -0.01 0.00 -0.10 -0.05 0.33 -0.11 -0.01 -0.02 10 8 -0.01 -0.01 0.02 -0.18 0.04 0.01 -0.04 0.08 0.06 11 8 -0.04 0.01 -0.01 0.11 0.00 -0.17 -0.08 -0.06 0.01 12 8 -0.01 0.00 0.01 0.04 0.01 -0.08 0.14 0.00 0.01 13 6 0.00 0.00 0.00 0.07 0.00 -0.10 0.35 -0.03 -0.05 14 1 0.00 0.00 0.00 0.12 0.07 0.03 0.41 0.13 -0.13 15 1 0.00 -0.01 0.00 -0.06 -0.03 -0.14 0.41 -0.12 -0.04 16 1 0.00 -0.01 0.00 0.19 -0.04 -0.19 0.39 -0.10 -0.04 17 6 -0.02 0.01 -0.01 0.14 0.02 -0.20 -0.13 -0.10 0.02 18 1 -0.03 0.02 -0.01 0.22 0.01 -0.54 -0.16 -0.11 0.21 19 1 -0.01 0.01 -0.01 0.34 0.22 -0.01 -0.24 -0.20 -0.09 20 1 -0.01 0.01 -0.01 -0.10 -0.14 -0.09 -0.02 0.00 -0.05 21 1 -0.12 -0.10 0.34 0.01 0.01 0.00 0.03 0.05 0.00 22 1 0.12 0.18 -0.22 -0.03 -0.04 0.11 0.03 0.02 -0.08 4 5 6 A A A Frequencies -- 39.9380 83.1096 96.5203 Red. masses -- 1.1009 8.4222 1.0809 Frc consts -- 0.0010 0.0343 0.0059 IR Inten -- 0.1811 0.2927 0.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 -0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 -0.02 0.03 -0.05 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.06 -0.08 -0.01 0.01 0.01 5 1 0.01 -0.01 -0.02 -0.08 0.00 0.11 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 -0.03 -0.01 -0.05 0.01 0.03 0.00 7 6 0.01 0.00 0.02 -0.07 0.02 0.06 0.00 0.01 -0.01 8 6 -0.01 0.00 0.00 0.11 -0.05 -0.02 0.01 -0.01 -0.01 9 8 0.00 -0.01 0.04 -0.19 0.01 0.30 -0.02 0.02 -0.01 10 8 -0.02 0.01 0.00 0.44 -0.19 -0.13 0.03 -0.01 -0.01 11 8 0.02 0.01 -0.01 0.01 0.03 -0.12 0.00 -0.01 0.00 12 8 -0.01 0.00 0.00 -0.17 0.07 0.03 0.02 -0.01 0.00 13 6 -0.02 0.00 0.01 0.02 0.00 -0.16 -0.01 0.00 0.04 14 1 -0.03 -0.01 0.03 0.05 0.12 -0.31 0.10 0.12 0.59 15 1 -0.04 0.02 0.00 0.13 -0.18 -0.14 -0.55 0.01 -0.14 16 1 -0.02 0.00 0.00 0.00 0.03 -0.16 0.42 -0.12 -0.32 17 6 0.03 0.00 -0.05 -0.11 0.01 0.12 -0.02 -0.02 0.00 18 1 -0.13 0.08 0.49 -0.13 -0.01 0.27 -0.01 -0.04 0.01 19 1 -0.21 -0.41 -0.37 -0.29 0.07 0.08 -0.04 -0.02 0.00 20 1 0.43 0.34 -0.28 0.01 -0.03 0.18 -0.03 -0.03 0.00 21 1 0.00 0.00 -0.02 -0.03 0.01 0.02 -0.02 0.00 0.01 22 1 -0.01 0.00 0.01 0.03 0.10 -0.14 -0.01 0.01 0.01 7 8 9 A A A Frequencies -- 100.2848 132.8681 161.2574 Red. masses -- 3.6566 4.1298 4.0954 Frc consts -- 0.0217 0.0430 0.0627 IR Inten -- 0.8271 7.8232 5.3776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.05 -0.01 0.03 -0.08 -0.02 0.05 -0.08 2 6 0.00 -0.03 -0.13 -0.02 0.02 -0.04 -0.01 -0.02 0.09 3 6 0.07 0.11 0.08 -0.05 -0.08 0.06 -0.01 0.03 -0.02 4 6 -0.10 0.06 0.14 -0.03 -0.01 -0.01 0.02 0.15 -0.18 5 1 0.07 -0.10 -0.20 0.01 -0.01 -0.07 -0.09 -0.08 0.16 6 1 0.19 0.18 0.05 0.00 -0.13 0.05 -0.11 -0.13 -0.01 7 6 0.02 0.08 0.06 -0.04 -0.07 0.10 -0.02 0.05 0.07 8 6 0.03 -0.01 -0.09 -0.03 0.05 0.00 0.08 -0.05 0.07 9 8 -0.07 0.11 0.00 0.06 -0.07 -0.03 -0.04 0.05 0.07 10 8 0.09 0.06 -0.08 0.11 0.02 -0.04 -0.01 -0.10 0.08 11 8 0.06 -0.06 0.05 -0.12 -0.03 0.24 -0.04 0.00 0.16 12 8 0.00 -0.07 0.00 -0.16 0.07 0.06 0.21 -0.02 -0.05 13 6 0.03 -0.03 0.12 0.10 0.03 -0.07 -0.14 -0.02 -0.07 14 1 -0.01 -0.07 -0.05 0.19 0.24 -0.01 -0.24 -0.27 -0.06 15 1 0.24 0.06 0.19 0.00 -0.12 -0.10 -0.16 0.05 -0.07 16 1 -0.13 -0.06 0.31 0.26 -0.06 -0.18 -0.25 0.17 -0.08 17 6 -0.02 -0.19 -0.09 0.13 0.04 -0.16 -0.01 -0.08 -0.12 18 1 0.06 -0.31 -0.14 0.12 0.13 -0.36 0.05 -0.13 -0.23 19 1 0.00 -0.20 -0.09 0.45 -0.12 -0.12 0.13 -0.16 -0.11 20 1 -0.17 -0.15 -0.15 0.00 0.15 -0.28 -0.18 0.00 -0.22 21 1 -0.19 -0.01 -0.11 0.02 0.05 -0.14 -0.06 0.04 -0.14 22 1 -0.22 0.07 0.29 -0.03 0.00 -0.02 0.07 0.29 -0.32 10 11 12 A A A Frequencies -- 175.2662 240.0555 271.2218 Red. masses -- 5.0028 4.1682 5.3720 Frc consts -- 0.0905 0.1415 0.2328 IR Inten -- 2.1228 6.2920 21.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.10 -0.11 0.02 -0.13 -0.06 0.02 0.08 2 6 -0.02 0.09 -0.03 -0.01 -0.06 -0.07 -0.09 0.06 0.00 3 6 -0.06 -0.03 0.01 -0.04 -0.04 0.12 -0.18 -0.12 0.03 4 6 0.00 -0.12 0.12 -0.12 -0.04 0.12 -0.10 -0.05 -0.02 5 1 -0.03 0.15 0.01 0.04 -0.24 -0.14 -0.06 0.08 -0.02 6 1 0.02 0.07 0.00 0.07 0.03 0.08 -0.17 -0.16 0.02 7 6 -0.13 -0.09 0.00 -0.02 -0.06 0.00 0.02 0.02 0.04 8 6 0.09 0.02 -0.12 0.08 0.03 0.12 -0.02 0.05 -0.02 9 8 -0.10 -0.10 0.02 0.00 -0.06 -0.07 0.35 -0.08 0.10 10 8 0.13 0.03 -0.12 0.11 0.14 0.13 0.08 0.04 -0.05 11 8 -0.17 0.01 0.03 0.01 -0.04 -0.10 0.05 0.10 -0.04 12 8 0.23 -0.04 -0.13 0.13 0.06 0.07 0.06 0.04 -0.05 13 6 -0.05 0.05 0.14 -0.09 0.00 -0.19 0.00 0.07 0.01 14 1 -0.14 -0.18 0.17 -0.14 -0.13 -0.18 -0.01 0.02 0.03 15 1 0.00 0.32 0.17 -0.20 -0.16 -0.23 0.01 0.13 0.02 16 1 -0.19 0.07 0.28 -0.09 0.23 -0.36 -0.02 0.06 0.05 17 6 0.01 0.16 -0.03 0.02 0.03 0.05 -0.19 -0.15 -0.07 18 1 -0.06 0.31 -0.09 -0.02 0.08 0.10 -0.05 -0.42 -0.04 19 1 0.15 0.09 -0.01 -0.04 0.08 0.05 -0.35 -0.10 -0.11 20 1 0.08 0.18 -0.04 0.12 -0.02 0.11 -0.39 -0.15 -0.11 21 1 0.10 0.01 0.19 -0.12 0.04 -0.32 -0.04 0.01 0.22 22 1 0.00 -0.27 0.20 -0.22 -0.05 0.25 -0.02 -0.05 -0.13 13 14 15 A A A Frequencies -- 300.5969 349.9914 404.3624 Red. masses -- 4.9632 3.3685 5.0091 Frc consts -- 0.2642 0.2431 0.4826 IR Inten -- 14.3819 1.1752 4.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.15 0.11 -0.07 -0.02 0.19 0.15 0.12 -0.06 2 6 0.01 -0.04 -0.06 -0.10 0.03 0.02 0.04 0.10 0.09 3 6 0.09 0.06 -0.23 -0.05 -0.04 0.01 0.00 0.01 0.21 4 6 0.06 -0.15 0.01 -0.05 0.10 -0.13 0.16 0.13 0.05 5 1 -0.04 0.03 0.02 -0.08 0.15 0.04 0.00 0.22 0.14 6 1 0.07 0.14 -0.20 -0.14 -0.18 0.02 -0.06 -0.02 0.21 7 6 0.03 0.08 -0.08 0.03 -0.02 0.04 -0.07 -0.03 0.09 8 6 0.03 -0.03 -0.01 -0.05 0.01 -0.06 -0.04 -0.04 -0.09 9 8 -0.01 0.05 0.12 -0.04 0.01 -0.04 0.05 -0.04 -0.04 10 8 0.03 0.24 0.05 0.06 0.17 -0.05 0.01 0.12 -0.08 11 8 -0.07 0.09 0.12 0.08 -0.12 0.00 -0.04 0.06 -0.07 12 8 -0.02 -0.06 0.09 0.01 -0.04 -0.02 -0.05 -0.19 0.05 13 6 -0.06 -0.12 -0.12 -0.03 -0.05 -0.03 -0.06 -0.26 -0.03 14 1 -0.07 -0.14 -0.15 -0.04 -0.08 -0.02 -0.07 -0.26 -0.06 15 1 -0.13 -0.29 -0.15 -0.05 -0.05 -0.04 -0.10 -0.34 -0.06 16 1 -0.04 0.02 -0.26 -0.03 -0.02 -0.05 -0.05 -0.15 -0.12 17 6 -0.09 0.00 -0.08 0.16 -0.04 0.08 -0.10 0.04 -0.03 18 1 -0.02 -0.09 -0.13 0.09 0.09 0.08 -0.07 -0.03 -0.01 19 1 -0.02 -0.06 -0.09 0.19 -0.02 0.09 -0.16 0.06 -0.05 20 1 -0.23 0.07 -0.16 0.26 -0.06 0.11 -0.12 0.02 -0.03 21 1 0.07 -0.17 0.31 -0.14 -0.11 0.53 0.20 0.19 -0.30 22 1 0.04 -0.33 0.13 0.08 0.28 -0.39 0.18 0.21 -0.03 16 17 18 A A A Frequencies -- 492.4563 543.7957 617.0632 Red. masses -- 5.3129 4.3727 7.7771 Frc consts -- 0.7591 0.7619 1.7447 IR Inten -- 6.7822 4.4738 15.8908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.06 0.01 0.24 -0.03 -0.08 0.15 0.03 2 6 -0.02 -0.01 0.02 0.01 0.17 0.00 0.14 0.04 0.08 3 6 0.25 0.21 -0.04 -0.14 0.06 -0.16 -0.14 -0.05 0.00 4 6 -0.03 0.22 0.00 -0.09 -0.05 0.03 -0.10 -0.05 -0.03 5 1 -0.11 -0.01 0.10 0.07 0.15 -0.05 -0.18 -0.08 0.35 6 1 0.33 0.42 -0.03 0.12 0.29 -0.20 -0.29 -0.21 0.02 7 6 -0.06 -0.11 -0.14 -0.01 0.07 -0.13 0.00 0.02 -0.01 8 6 0.06 -0.01 -0.01 -0.08 0.10 0.02 0.60 -0.18 -0.22 9 8 0.17 -0.22 0.09 0.07 0.01 0.08 0.01 0.01 0.01 10 8 -0.04 0.00 0.01 -0.01 -0.10 -0.04 -0.18 0.07 0.02 11 8 -0.14 -0.11 -0.04 0.01 -0.13 0.03 0.00 -0.03 0.00 12 8 -0.03 0.02 0.01 0.04 -0.06 0.10 -0.14 0.02 0.03 13 6 0.00 0.02 0.00 -0.02 -0.14 0.00 0.01 0.01 0.01 14 1 0.01 0.03 -0.01 -0.05 -0.18 -0.04 0.03 0.08 -0.01 15 1 0.01 0.00 0.00 -0.06 -0.25 -0.02 0.00 0.00 0.01 16 1 0.01 0.00 0.00 -0.05 0.04 -0.11 0.04 -0.05 0.02 17 6 -0.03 0.02 -0.02 0.13 -0.07 0.05 0.03 -0.02 0.01 18 1 -0.11 0.16 -0.06 0.04 0.11 0.01 0.00 0.03 0.00 19 1 0.04 0.01 0.01 0.20 -0.07 0.08 0.04 -0.01 0.02 20 1 0.05 -0.01 0.02 0.22 -0.08 0.08 0.05 -0.02 0.02 21 1 -0.27 -0.07 0.17 0.14 0.29 -0.06 -0.07 0.13 0.06 22 1 -0.14 0.40 0.06 -0.09 -0.38 0.21 -0.11 -0.23 0.08 19 20 21 A A A Frequencies -- 632.7742 678.2532 723.7888 Red. masses -- 4.4445 3.8404 4.1301 Frc consts -- 1.0485 1.0409 1.2748 IR Inten -- 7.7572 34.6211 22.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.04 -0.06 -0.05 -0.07 0.21 0.04 2 6 0.05 -0.12 0.19 -0.05 -0.03 0.03 0.11 0.02 0.17 3 6 -0.14 0.05 0.00 -0.01 0.09 -0.14 0.14 -0.05 -0.10 4 6 0.04 0.01 0.08 0.04 -0.02 -0.03 -0.16 -0.04 -0.09 5 1 -0.01 -0.10 0.22 -0.34 0.06 0.32 0.21 -0.03 0.05 6 1 -0.20 0.19 0.02 0.50 0.20 -0.24 0.52 0.02 -0.17 7 6 0.00 0.08 -0.18 -0.22 0.05 0.34 0.08 -0.13 0.08 8 6 -0.10 -0.15 0.04 0.00 -0.05 0.01 -0.08 -0.05 0.04 9 8 0.05 0.03 0.08 0.10 0.06 -0.07 -0.08 -0.08 -0.06 10 8 0.09 0.15 0.06 0.00 0.02 0.03 0.05 0.05 0.04 11 8 -0.03 -0.09 0.02 0.01 -0.06 -0.09 0.07 0.11 0.03 12 8 -0.07 -0.02 -0.22 -0.01 0.00 -0.03 -0.04 -0.04 -0.11 13 6 0.00 0.05 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 14 1 0.05 0.12 0.08 0.01 0.03 0.01 0.01 0.01 0.04 15 1 0.06 0.29 0.03 0.01 0.06 0.00 0.02 0.10 0.01 16 1 0.03 -0.24 0.20 0.01 -0.04 0.03 0.01 -0.19 0.10 17 6 0.06 -0.04 0.02 0.03 -0.03 0.01 -0.03 0.03 -0.01 18 1 -0.02 0.12 -0.01 -0.04 0.11 0.01 0.10 -0.23 0.04 19 1 0.12 -0.03 0.05 0.06 0.00 0.04 -0.12 0.01 -0.06 20 1 0.13 -0.05 0.05 0.12 -0.05 0.05 -0.17 0.07 -0.08 21 1 0.03 0.08 -0.56 0.04 -0.07 0.03 -0.06 0.21 0.04 22 1 0.06 -0.02 0.05 -0.04 -0.29 0.21 -0.25 -0.25 0.17 22 23 24 A A A Frequencies -- 799.4275 867.5946 895.0798 Red. masses -- 1.5598 1.4119 1.7259 Frc consts -- 0.5873 0.6262 0.8147 IR Inten -- 7.3586 63.9036 22.9627 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.07 -0.05 -0.06 0.12 -0.03 -0.04 0.03 2 6 -0.09 0.01 -0.01 0.01 -0.01 0.04 0.10 -0.07 0.00 3 6 -0.08 -0.05 0.03 -0.01 0.00 -0.05 -0.06 0.03 0.01 4 6 0.01 0.02 0.04 -0.03 -0.03 0.02 0.04 0.09 -0.06 5 1 -0.38 0.10 0.29 0.10 0.04 -0.04 -0.31 0.16 0.42 6 1 0.60 0.48 -0.10 0.18 0.15 -0.07 -0.20 -0.11 0.02 7 6 0.04 -0.03 -0.07 -0.01 -0.01 0.02 0.00 -0.04 -0.02 8 6 0.03 -0.01 -0.01 0.01 0.01 -0.04 -0.06 0.02 -0.03 9 8 -0.04 -0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.05 -0.01 10 8 -0.01 0.00 0.00 -0.02 0.01 -0.05 -0.01 0.00 -0.06 11 8 0.05 0.06 0.04 0.01 0.01 0.00 0.03 0.04 0.02 12 8 0.00 0.00 0.01 0.02 0.01 0.05 0.03 0.01 0.05 13 6 0.00 0.01 0.00 0.01 0.02 0.01 0.01 0.04 0.01 14 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 15 1 0.00 0.01 0.00 -0.01 -0.06 -0.01 -0.01 -0.09 -0.01 16 1 0.00 0.01 0.00 -0.01 0.14 -0.07 -0.01 0.19 -0.09 17 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.04 -0.01 0.02 18 1 0.10 -0.15 0.04 0.03 -0.05 0.01 0.10 -0.15 0.04 19 1 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.03 -0.01 -0.01 20 1 -0.06 0.02 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 21 1 0.02 -0.07 0.15 0.13 0.19 -0.81 -0.24 -0.10 -0.18 22 1 0.07 0.16 -0.13 0.14 0.19 -0.32 -0.20 -0.34 0.49 25 26 27 A A A Frequencies -- 938.2913 952.8903 977.5840 Red. masses -- 2.3201 1.9836 2.3080 Frc consts -- 1.2034 1.0612 1.2995 IR Inten -- 8.1636 22.1133 26.7809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.06 0.00 -0.04 0.06 0.03 0.01 -0.11 2 6 0.14 -0.06 0.05 -0.07 0.01 0.05 -0.07 -0.06 0.20 3 6 0.07 -0.08 0.03 -0.01 -0.10 0.10 0.00 0.03 -0.03 4 6 -0.09 -0.10 0.03 0.04 0.06 -0.14 0.01 -0.02 0.03 5 1 -0.31 0.18 0.50 0.22 -0.07 -0.24 0.46 -0.29 -0.37 6 1 0.18 -0.09 -0.01 0.54 0.11 -0.03 -0.08 0.10 0.00 7 6 0.08 0.04 0.01 0.08 0.03 -0.03 -0.04 -0.01 0.00 8 6 -0.08 0.01 -0.03 0.01 -0.02 -0.02 -0.02 -0.06 -0.08 9 8 0.02 0.08 0.02 0.01 0.06 0.02 0.00 -0.02 -0.01 10 8 -0.01 0.01 -0.07 -0.01 0.00 -0.01 -0.02 0.03 -0.09 11 8 -0.04 -0.08 -0.02 -0.03 -0.06 -0.01 0.01 0.03 0.00 12 8 0.03 0.00 0.05 0.00 0.00 0.02 0.02 -0.03 0.08 13 6 0.01 0.04 0.02 0.01 0.02 0.00 0.04 0.12 0.02 14 1 -0.01 0.00 -0.04 -0.01 -0.01 -0.01 -0.03 -0.04 -0.06 15 1 -0.01 -0.12 -0.01 -0.01 -0.02 0.00 -0.05 -0.16 -0.02 16 1 -0.01 0.22 -0.11 -0.01 0.07 -0.03 -0.03 0.44 -0.20 17 6 -0.09 0.03 -0.04 -0.07 0.03 -0.03 0.04 -0.02 0.02 18 1 -0.22 0.32 -0.09 -0.18 0.26 -0.07 0.08 -0.11 0.03 19 1 0.04 0.04 0.03 0.02 0.04 0.02 -0.01 -0.02 -0.01 20 1 0.11 -0.03 0.05 0.09 -0.04 0.04 -0.04 0.01 -0.02 21 1 -0.16 -0.07 0.17 0.08 0.03 -0.13 -0.14 -0.14 0.35 22 1 0.01 0.27 -0.29 -0.19 -0.38 0.41 0.02 0.01 0.01 28 29 30 A A A Frequencies -- 1066.4244 1066.8691 1076.2472 Red. masses -- 1.3053 1.2714 2.5346 Frc consts -- 0.8746 0.8526 1.7298 IR Inten -- 6.9438 5.9099 8.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 2 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.02 0.13 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 5 1 0.04 -0.01 -0.03 0.01 -0.01 -0.01 0.14 -0.12 -0.05 6 1 0.02 0.01 0.00 -0.02 0.03 0.00 0.06 0.05 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.15 -0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 11 8 -0.02 0.00 0.01 0.04 0.00 -0.04 0.00 0.00 0.00 12 8 0.06 0.03 -0.02 0.01 0.01 0.00 0.00 0.16 -0.02 13 6 -0.12 -0.02 0.06 -0.03 -0.01 0.01 0.01 -0.22 0.01 14 1 0.17 0.65 -0.26 0.04 0.16 -0.06 -0.02 -0.23 0.14 15 1 0.19 -0.47 0.09 0.05 -0.12 0.02 -0.04 0.22 0.01 16 1 0.20 -0.27 -0.06 0.05 -0.08 -0.01 -0.06 -0.19 0.12 17 6 0.03 -0.01 -0.03 -0.07 0.00 0.11 0.00 0.00 -0.01 18 1 0.02 -0.04 0.08 -0.04 0.13 -0.28 -0.03 0.04 0.01 19 1 -0.14 0.12 -0.01 0.54 -0.48 0.04 -0.02 0.03 0.01 20 1 0.05 -0.10 0.08 -0.22 0.40 -0.30 0.04 -0.04 0.03 21 1 -0.06 -0.03 0.00 -0.05 -0.02 -0.01 -0.70 -0.34 -0.10 22 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.12 -0.10 -0.06 31 32 33 A A A Frequencies -- 1097.1173 1111.3372 1115.5299 Red. masses -- 1.9703 2.4465 1.8068 Frc consts -- 1.3973 1.7802 1.3247 IR Inten -- 11.0976 23.7095 124.5290 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.02 -0.04 -0.01 0.02 0.00 0.00 2 6 0.04 -0.01 0.03 -0.01 -0.02 0.02 -0.01 0.00 0.02 3 6 0.02 -0.05 0.03 -0.09 0.04 -0.09 -0.02 0.01 -0.04 4 6 -0.02 -0.04 -0.05 0.01 0.02 0.03 0.01 0.01 0.02 5 1 0.05 0.04 0.03 0.02 -0.07 -0.02 0.02 -0.01 -0.01 6 1 0.06 -0.01 0.01 -0.21 0.04 -0.05 -0.07 0.01 -0.02 7 6 -0.04 0.03 -0.02 0.02 -0.04 0.03 0.04 -0.03 0.03 8 6 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.00 9 8 0.01 0.03 0.01 -0.02 -0.05 -0.01 -0.02 -0.04 -0.01 10 8 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.02 11 8 -0.11 0.07 -0.05 0.16 -0.08 0.08 0.01 0.12 0.01 12 8 0.00 0.08 -0.02 0.00 0.07 -0.03 0.01 -0.06 0.05 13 6 0.01 -0.08 0.03 0.01 -0.07 0.05 -0.03 0.05 -0.07 14 1 -0.01 -0.09 0.01 -0.01 -0.06 -0.04 0.02 0.10 0.06 15 1 -0.03 -0.02 0.01 -0.04 -0.14 0.02 0.06 0.20 -0.01 16 1 -0.03 0.07 -0.03 -0.01 0.15 -0.08 0.02 -0.26 0.13 17 6 0.11 -0.10 0.06 -0.14 0.11 -0.08 -0.03 -0.15 -0.03 18 1 0.08 -0.08 0.00 -0.12 0.13 0.00 -0.35 0.53 -0.10 19 1 0.05 -0.10 0.01 0.00 0.11 0.01 0.23 0.04 0.16 20 1 -0.06 0.03 -0.06 0.13 -0.06 0.09 0.43 -0.21 0.14 21 1 0.46 0.12 0.12 0.42 0.11 0.08 -0.04 -0.02 -0.03 22 1 -0.51 0.53 0.29 -0.41 0.49 0.31 -0.10 0.15 0.09 34 35 36 A A A Frequencies -- 1122.7052 1145.2887 1172.3222 Red. masses -- 1.7757 1.1902 2.6010 Frc consts -- 1.3187 0.9198 2.1061 IR Inten -- 45.0869 26.8646 226.5333 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.03 -0.01 -0.01 0.04 -0.02 0.03 2 6 0.02 -0.02 0.05 -0.01 0.05 -0.01 -0.01 0.03 0.03 3 6 -0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 -0.02 -0.05 4 6 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.04 -0.01 0.03 5 1 0.04 -0.03 0.01 0.24 0.72 -0.14 -0.13 -0.47 0.05 6 1 0.01 -0.01 -0.02 0.03 -0.08 -0.04 0.10 -0.18 -0.09 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.07 -0.01 0.02 8 6 0.01 0.06 -0.01 0.01 -0.07 0.00 0.08 0.22 0.06 9 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 10 8 -0.01 0.00 -0.05 0.01 -0.01 0.05 0.00 -0.01 0.02 11 8 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.05 -0.02 -0.02 12 8 0.03 -0.06 0.10 -0.01 -0.01 0.00 -0.07 -0.16 -0.10 13 6 -0.05 0.05 -0.13 0.01 0.02 0.00 0.01 0.09 0.04 14 1 0.06 0.18 0.14 0.00 0.00 -0.01 -0.10 -0.15 -0.17 15 1 0.11 0.45 -0.02 -0.01 -0.02 0.00 -0.07 -0.39 -0.03 16 1 0.01 -0.52 0.28 0.00 0.05 -0.02 0.08 0.09 -0.11 17 6 0.00 0.09 0.01 0.00 0.01 0.00 0.02 0.01 0.01 18 1 0.17 -0.25 0.05 0.02 -0.03 0.01 0.04 -0.05 -0.01 19 1 -0.12 -0.01 -0.08 -0.02 0.00 -0.01 -0.08 -0.03 -0.05 20 1 -0.21 0.10 -0.06 -0.03 0.01 -0.01 -0.12 0.03 -0.03 21 1 0.08 0.00 0.03 -0.45 -0.19 -0.14 -0.30 -0.13 -0.14 22 1 -0.22 0.24 0.14 -0.20 0.26 0.13 -0.20 0.32 0.17 37 38 39 A A A Frequencies -- 1192.2590 1237.4943 1237.8580 Red. masses -- 2.7297 1.0575 1.0600 Frc consts -- 2.2861 0.9542 0.9570 IR Inten -- 174.0606 40.8922 37.0978 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 -0.09 0.09 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.01 0.09 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.04 -0.02 -0.01 -0.01 -0.03 0.00 0.02 0.07 0.00 6 1 0.28 -0.73 -0.21 0.02 -0.04 -0.01 0.00 0.00 0.00 7 6 0.24 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.08 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.11 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.02 0.06 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 -0.04 0.00 0.01 0.00 0.00 -0.06 0.01 0.03 14 1 0.04 0.06 0.05 0.02 0.04 0.02 -0.18 -0.35 -0.10 15 1 0.02 0.12 0.02 -0.04 -0.03 -0.02 0.46 0.25 0.18 16 1 -0.04 0.02 0.01 -0.06 0.02 0.05 0.51 -0.11 -0.47 17 6 0.04 0.00 0.03 0.02 0.00 -0.06 0.00 0.00 -0.01 18 1 0.00 0.05 -0.08 -0.21 0.11 0.68 -0.03 0.02 0.08 19 1 -0.17 -0.07 -0.10 0.39 0.02 0.15 0.04 0.00 0.01 20 1 -0.22 0.03 -0.06 -0.51 -0.14 0.02 -0.06 -0.02 0.00 21 1 0.17 0.07 0.00 -0.02 0.00 -0.01 0.05 0.01 0.02 22 1 0.12 -0.04 0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 40 41 42 A A A Frequencies -- 1243.0523 1244.6872 1251.2565 Red. masses -- 1.1721 1.1700 1.4387 Frc consts -- 1.0671 1.0680 1.3271 IR Inten -- 25.6283 29.4922 176.3891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.02 -0.03 -0.03 -0.03 -0.06 -0.05 2 6 0.01 -0.04 0.02 0.00 -0.04 0.03 0.01 -0.06 0.04 3 6 -0.01 0.02 0.01 0.00 0.03 0.01 -0.01 0.04 0.02 4 6 -0.02 0.01 -0.02 -0.03 0.02 0.02 -0.04 0.02 0.00 5 1 0.09 0.28 -0.02 0.08 0.25 -0.01 0.15 0.45 -0.02 6 1 -0.16 0.28 0.07 0.15 -0.26 -0.05 0.01 -0.01 0.01 7 6 0.04 -0.01 0.03 -0.02 0.00 -0.02 0.01 -0.01 0.00 8 6 0.02 0.04 0.01 0.02 0.05 0.01 0.05 0.11 0.02 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.04 13 6 0.02 0.01 0.03 0.02 0.01 0.03 -0.02 0.00 -0.04 14 1 -0.06 -0.05 -0.38 -0.07 -0.06 -0.41 0.06 0.02 0.55 15 1 -0.33 0.04 -0.10 -0.34 0.05 -0.10 0.35 -0.32 0.08 16 1 0.07 -0.17 0.07 0.09 -0.19 0.07 -0.18 0.16 0.03 17 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 18 1 -0.08 0.21 -0.09 0.06 -0.19 0.12 -0.01 0.00 0.02 19 1 -0.16 -0.33 -0.26 0.17 0.33 0.26 0.01 0.01 0.01 20 1 -0.25 -0.26 0.20 0.21 0.26 -0.21 -0.01 0.01 -0.01 21 1 0.15 0.03 0.06 0.17 0.03 0.06 0.27 0.05 0.10 22 1 0.05 -0.12 -0.05 0.07 -0.11 -0.05 0.10 -0.19 -0.08 43 44 45 A A A Frequencies -- 1256.5159 1333.1455 1334.6753 Red. masses -- 1.4463 1.1813 1.2012 Frc consts -- 1.3454 1.2370 1.2608 IR Inten -- 166.9281 60.7708 62.4942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 0.00 0.01 3 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 -0.01 -0.01 -0.04 0.00 0.01 0.02 0.00 6 1 -0.37 0.66 0.13 0.02 -0.04 -0.01 0.04 -0.07 -0.01 7 6 0.14 -0.03 0.09 -0.02 0.01 -0.01 -0.05 0.01 -0.02 8 6 0.00 -0.01 0.00 -0.02 -0.04 -0.01 0.01 0.03 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 8 -0.06 -0.03 -0.03 0.03 -0.01 0.01 0.05 -0.01 0.02 12 8 0.00 0.00 0.00 0.01 0.05 0.01 -0.01 -0.03 -0.01 13 6 0.00 0.00 0.00 0.01 0.07 -0.02 0.00 -0.04 0.01 14 1 0.01 0.02 0.01 -0.18 -0.43 0.14 0.11 0.26 -0.09 15 1 0.01 0.01 0.00 0.01 -0.49 -0.04 0.00 0.30 0.02 16 1 -0.01 0.02 0.00 0.09 -0.41 0.25 -0.05 0.25 -0.16 17 6 0.00 -0.03 0.00 0.03 -0.03 0.01 0.05 -0.05 0.02 18 1 0.01 -0.09 0.10 -0.12 0.26 -0.07 -0.19 0.43 -0.11 19 1 -0.02 0.36 0.20 -0.25 0.16 0.00 -0.40 0.27 0.00 20 1 -0.01 0.31 -0.29 -0.20 0.14 -0.17 -0.34 0.23 -0.27 21 1 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 22 1 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1413.0060 1471.1975 1522.0954 Red. masses -- 7.1912 7.8053 6.3503 Frc consts -- 8.4594 9.9536 8.6682 IR Inten -- 7.0791 19.7688 32.4352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.20 -0.10 0.23 0.24 0.13 0.39 -0.24 -0.01 2 6 0.23 0.33 0.05 -0.17 -0.33 -0.07 0.06 0.20 0.03 3 6 -0.17 0.32 0.15 -0.06 0.38 0.21 0.02 0.11 0.07 4 6 0.14 -0.24 -0.15 -0.02 -0.32 -0.22 -0.44 0.09 -0.07 5 1 0.18 -0.24 -0.03 -0.08 0.18 -0.04 -0.01 -0.34 0.06 6 1 0.42 -0.06 -0.03 0.22 -0.19 0.07 -0.16 0.01 0.10 7 6 0.08 -0.02 0.02 0.03 -0.01 -0.01 0.02 0.02 0.00 8 6 -0.06 -0.06 0.00 0.04 0.06 0.00 -0.01 -0.05 -0.01 9 8 -0.01 -0.06 -0.01 -0.01 -0.05 0.00 -0.01 -0.04 0.00 10 8 0.02 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 13 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.06 -0.17 0.21 -0.28 0.03 -0.17 0.00 -0.36 -0.23 22 1 0.02 0.17 -0.23 -0.29 0.22 -0.09 -0.21 -0.32 -0.18 49 50 51 A A A Frequencies -- 1799.3474 1809.7783 2665.2058 Red. masses -- 12.3123 12.3787 1.0912 Frc consts -- 23.4866 23.8877 4.5668 IR Inten -- 505.5626 294.1599 64.7154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 -0.05 0.01 -0.07 0.04 0.00 0.00 0.00 3 6 0.03 -0.06 0.01 0.03 -0.08 0.01 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.07 0.20 0.00 -0.08 -0.15 0.00 -0.01 0.00 -0.01 6 1 0.03 0.03 -0.02 0.05 0.03 -0.05 0.00 0.00 0.01 7 6 0.08 0.51 0.09 0.08 0.60 0.08 0.00 0.00 0.00 8 6 0.14 -0.15 0.57 -0.11 0.17 -0.49 0.00 0.00 0.00 9 8 -0.08 -0.33 -0.06 -0.09 -0.38 -0.07 0.00 0.00 0.00 10 8 -0.09 0.08 -0.37 0.08 -0.07 0.32 0.00 0.00 0.00 11 8 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.07 0.02 0.04 14 1 0.03 0.02 0.02 -0.01 -0.06 -0.01 0.73 -0.32 -0.06 15 1 0.03 0.04 0.01 -0.03 -0.04 -0.02 0.15 0.04 -0.56 16 1 -0.01 0.08 -0.03 0.01 -0.08 0.04 0.04 0.06 0.09 17 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.04 -0.06 0.02 0.05 -0.08 0.02 0.01 0.00 0.00 19 1 0.03 0.01 0.01 0.04 0.00 0.02 0.00 0.00 0.00 20 1 0.05 0.00 0.00 0.05 0.01 0.00 0.00 0.01 0.01 21 1 -0.03 0.00 0.02 0.01 0.03 0.01 0.00 0.00 0.00 22 1 0.01 -0.02 0.02 0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2672.8501 2687.2930 2689.2126 Red. masses -- 1.0909 1.0910 1.0919 Frc consts -- 4.5919 4.6421 4.6527 IR Inten -- 60.9664 66.6676 60.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.04 0.01 0.07 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.31 0.15 0.07 -0.03 0.01 0.01 15 1 0.00 0.00 0.00 0.22 0.05 -0.57 0.01 0.00 -0.03 16 1 0.00 0.00 0.00 -0.45 -0.33 -0.41 -0.03 -0.02 -0.03 17 6 -0.02 0.01 0.08 0.00 0.00 0.00 -0.06 -0.06 0.00 18 1 -0.03 -0.01 0.04 -0.04 -0.02 -0.01 0.66 0.34 0.15 19 1 0.23 0.33 -0.53 -0.01 -0.01 0.02 0.14 0.20 -0.42 20 1 0.08 -0.50 -0.53 0.01 -0.02 -0.02 -0.08 0.25 0.32 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2705.4448 2719.9902 2752.3803 Red. masses -- 1.0700 1.0699 1.0233 Frc consts -- 4.6144 4.6639 4.5676 IR Inten -- 124.3929 175.6989 33.7616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.01 -0.05 0.01 -0.05 0.00 0.00 0.00 3 6 -0.02 0.00 -0.07 -0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.18 0.03 -0.18 0.66 -0.11 0.69 0.00 0.00 0.00 6 1 0.23 -0.07 0.93 0.06 -0.02 0.25 0.00 0.00 -0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 14 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.18 -0.05 15 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.15 -0.02 0.51 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 -0.32 -0.42 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 19 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 20 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 21 1 -0.01 0.02 0.00 -0.03 0.06 0.01 0.01 -0.02 0.00 22 1 -0.09 -0.04 -0.06 0.01 0.01 0.01 -0.02 -0.01 -0.01 58 59 60 A A A Frequencies -- 2756.0516 2761.0835 2773.1938 Red. masses -- 1.0223 1.0772 1.0836 Frc consts -- 4.5753 4.8386 4.9099 IR Inten -- 28.7137 112.6167 164.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.07 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.02 0.04 0.03 0.01 0.02 5 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.05 -0.01 0.06 6 1 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 15 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 16 1 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.02 0.01 0.01 17 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.55 0.30 0.12 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 19 1 -0.20 -0.25 0.45 0.01 0.01 -0.02 0.01 0.01 -0.02 20 1 0.05 -0.34 -0.40 0.00 0.01 0.01 0.00 0.01 0.01 21 1 0.01 -0.02 0.00 -0.15 0.34 0.06 0.36 -0.84 -0.15 22 1 -0.04 -0.02 -0.03 -0.69 -0.29 -0.52 -0.28 -0.11 -0.21 ------------------- - 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 -- 1397.642742379.679113259.06161 X 0.99988 0.00263 0.01556 Y -0.00246 0.99994 -0.01099 Z -0.01559 0.01095 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06197 0.03640 0.02658 Rotational constants (GHZ): 1.29128 0.75840 0.55376 1 imaginary frequencies ignored. Zero-point vibrational energy 406997.9 (Joules/Mol) 97.27482 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.34 56.55 57.46 119.58 138.87 (Kelvin) 144.29 191.17 232.01 252.17 345.39 390.23 432.49 503.56 581.79 708.53 782.40 887.82 910.42 975.85 1041.37 1150.20 1248.27 1287.82 1349.99 1370.99 1406.52 1534.34 1534.98 1548.48 1578.51 1598.96 1605.00 1615.32 1647.81 1686.71 1715.39 1780.48 1781.00 1788.47 1790.83 1800.28 1807.84 1918.10 1920.30 2033.00 2116.72 2189.95 2588.86 2603.86 3834.63 3845.63 3866.41 3869.17 3892.53 3913.45 3960.06 3965.34 3972.58 3990.00 Zero-point correction= 0.155017 (Hartree/Particle) Thermal correction to Energy= 0.168258 Thermal correction to Enthalpy= 0.169202 Thermal correction to Gibbs Free Energy= 0.112896 Sum of electronic and zero-point Energies= 0.003675 Sum of electronic and thermal Energies= 0.016915 Sum of electronic and thermal Enthalpies= 0.017860 Sum of electronic and thermal Free Energies= -0.038446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.583 45.006 118.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.762 Vibrational 103.806 39.045 46.443 Vibration 1 0.593 1.984 5.964 Vibration 2 0.594 1.981 5.294 Vibration 3 0.594 1.981 5.262 Vibration 4 0.600 1.961 3.816 Vibration 5 0.603 1.952 3.523 Vibration 6 0.604 1.949 3.449 Vibration 7 0.613 1.921 2.904 Vibration 8 0.622 1.890 2.535 Vibration 9 0.627 1.873 2.378 Vibration 10 0.657 1.779 1.802 Vibration 11 0.675 1.726 1.588 Vibration 12 0.693 1.673 1.414 Vibration 13 0.727 1.575 1.166 Vibration 14 0.770 1.461 0.947 Vibration 15 0.848 1.267 0.677 Vibration 16 0.899 1.153 0.557 Vibration 17 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.117896D-51 -51.928500 -119.569789 Total V=0 0.236786D+20 19.374355 44.611102 Vib (Bot) 0.114762D-65 -65.940200 -151.832922 Vib (Bot) 1 0.738559D+01 0.868385 1.999531 Vib (Bot) 2 0.526434D+01 0.721344 1.660955 Vib (Bot) 3 0.518065D+01 0.714384 1.644930 Vib (Bot) 4 0.247676D+01 0.393884 0.906952 Vib (Bot) 5 0.212767D+01 0.327904 0.755028 Vib (Bot) 6 0.204634D+01 0.310977 0.716051 Vib (Bot) 7 0.153323D+01 0.185607 0.427376 Vib (Bot) 8 0.125320D+01 0.098019 0.225697 Vib (Bot) 9 0.114782D+01 0.059876 0.137869 Vib (Bot) 10 0.816794D+00 -0.087887 -0.202368 Vib (Bot) 11 0.712114D+00 -0.147450 -0.339517 Vib (Bot) 12 0.632451D+00 -0.198973 -0.458152 Vib (Bot) 13 0.527158D+00 -0.278059 -0.640256 Vib (Bot) 14 0.439372D+00 -0.357168 -0.822409 Vib (Bot) 15 0.335969D+00 -0.473700 -1.090735 Vib (Bot) 16 0.290303D+00 -0.537148 -1.236829 Vib (Bot) 17 0.237729D+00 -0.623918 -1.436625 Vib (V=0) 0.230491D+06 5.362655 12.347969 Vib (V=0) 1 0.790249D+01 0.897764 2.067179 Vib (V=0) 2 0.578803D+01 0.762531 1.755792 Vib (V=0) 3 0.570472D+01 0.756234 1.741294 Vib (V=0) 4 0.302673D+01 0.480973 1.107481 Vib (V=0) 5 0.268563D+01 0.429046 0.987916 Vib (V=0) 6 0.260654D+01 0.416064 0.958022 Vib (V=0) 7 0.211270D+01 0.324837 0.747966 Vib (V=0) 8 0.184926D+01 0.266998 0.614785 Vib (V=0) 9 0.175200D+01 0.243534 0.560757 Vib (V=0) 10 0.145768D+01 0.163662 0.376847 Vib (V=0) 11 0.137012D+01 0.136758 0.314897 Vib (V=0) 12 0.130622D+01 0.116017 0.267139 Vib (V=0) 13 0.122656D+01 0.088690 0.204217 Vib (V=0) 14 0.116562D+01 0.066556 0.153252 Vib (V=0) 15 0.110239D+01 0.042336 0.097482 Vib (V=0) 16 0.107817D+01 0.032686 0.075261 Vib (V=0) 17 0.105364D+01 0.022691 0.052249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.117856D+07 6.071350 13.979800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000054 -0.000000002 0.000000031 2 6 0.000000014 -0.000000061 -0.000000033 3 6 -0.000000050 0.000000002 -0.000000020 4 6 -0.000000022 0.000000057 0.000000018 5 1 0.000000006 -0.000000004 -0.000000005 6 1 0.000000012 0.000000002 -0.000000005 7 6 0.000000007 -0.000000002 0.000000009 8 6 -0.000000011 0.000000018 0.000000005 9 8 0.000000005 -0.000000011 -0.000000005 10 8 0.000000002 -0.000000002 0.000000003 11 8 -0.000000009 0.000000003 0.000000000 12 8 -0.000000006 0.000000003 0.000000002 13 6 -0.000000005 0.000000001 -0.000000003 14 1 -0.000000001 -0.000000005 0.000000002 15 1 0.000000000 0.000000001 0.000000000 16 1 0.000000000 0.000000001 0.000000000 17 6 0.000000001 -0.000000002 -0.000000003 18 1 0.000000003 -0.000000001 -0.000000001 19 1 0.000000000 0.000000002 0.000000001 20 1 -0.000000001 -0.000000001 0.000000000 21 1 -0.000000001 -0.000000002 0.000000009 22 1 0.000000002 0.000000004 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000061 RMS 0.000000016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000073 RMS 0.000000014 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.28608 0.00024 0.00120 0.00174 0.00502 Eigenvalues --- 0.01134 0.01219 0.01528 0.01830 0.02719 Eigenvalues --- 0.03354 0.04871 0.05101 0.05923 0.06004 Eigenvalues --- 0.06015 0.06042 0.06191 0.07080 0.08883 Eigenvalues --- 0.09190 0.10006 0.10107 0.11361 0.11433 Eigenvalues --- 0.12987 0.13368 0.14027 0.14283 0.14308 Eigenvalues --- 0.14556 0.14864 0.14993 0.17316 0.17802 Eigenvalues --- 0.19030 0.20621 0.21465 0.21986 0.25863 Eigenvalues --- 0.25877 0.26266 0.26283 0.26603 0.26997 Eigenvalues --- 0.27216 0.27601 0.27692 0.28860 0.35995 Eigenvalues --- 0.36150 0.39728 0.40157 0.49618 0.50264 Eigenvalues --- 0.51032 0.57992 0.76489 0.91100 0.91465 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 R6 1 0.40065 0.39737 -0.29706 0.26826 -0.25672 R1 D13 D4 A11 A3 1 -0.25085 -0.22532 -0.22393 -0.21328 -0.20284 Angle between quadratic step and forces= 85.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R2 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R3 2.03245 0.00000 0.00000 0.00000 0.00000 2.03245 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.80257 0.00000 0.00000 0.00000 0.00000 2.80257 R6 2.68933 0.00000 0.00000 0.00000 0.00000 2.68933 R7 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R8 2.80707 0.00000 0.00000 0.00000 0.00000 2.80707 R9 2.03752 0.00000 0.00000 0.00000 0.00000 2.03752 R10 2.28469 0.00000 0.00000 0.00000 0.00000 2.28469 R11 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74730 0.00000 0.00000 0.00000 0.00000 2.74730 R15 2.74859 0.00000 0.00000 0.00000 0.00000 2.74859 R16 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R17 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 R18 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R19 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R20 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R21 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A1 1.81108 0.00000 0.00000 0.00000 0.00000 1.81108 A2 2.19900 0.00000 0.00000 0.00000 0.00000 2.19900 A3 2.26683 0.00000 0.00000 0.00000 0.00000 2.26683 A4 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A5 2.14810 0.00000 0.00000 0.00000 0.00000 2.14810 A6 1.98642 0.00000 0.00000 0.00000 0.00000 1.98642 A7 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A8 2.11481 0.00000 0.00000 0.00000 0.00000 2.11481 A9 1.96871 0.00000 0.00000 0.00000 0.00000 1.96870 A10 1.80171 0.00000 0.00000 0.00000 0.00000 1.80171 A11 2.27670 0.00000 0.00000 0.00000 0.00000 2.27670 A12 2.19935 0.00000 0.00000 0.00000 0.00000 2.19935 A13 2.24159 0.00000 0.00000 0.00000 0.00000 2.24159 A14 1.91298 0.00000 0.00000 0.00000 0.00000 1.91298 A15 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A16 2.27428 0.00000 0.00000 0.00000 0.00000 2.27428 A17 1.87365 0.00000 0.00000 0.00000 0.00000 1.87365 A18 2.13433 0.00000 0.00000 0.00000 0.00000 2.13433 A19 2.03486 0.00000 0.00000 0.00000 0.00000 2.03486 A20 2.02982 0.00000 0.00000 0.00000 0.00000 2.02982 A21 1.87847 0.00000 0.00000 0.00000 0.00000 1.87847 A22 1.92982 0.00000 0.00000 0.00000 0.00000 1.92982 A23 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A24 1.94083 0.00000 0.00000 0.00000 0.00000 1.94083 A25 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A26 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 A27 1.79050 0.00000 0.00000 0.00000 0.00000 1.79050 A28 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A29 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A30 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A31 1.95646 0.00000 0.00000 0.00000 0.00000 1.95646 A32 1.93419 0.00000 0.00000 0.00000 0.00000 1.93419 D1 -2.36628 0.00000 0.00000 0.00000 0.00000 -2.36628 D2 1.14543 0.00000 0.00000 0.00000 0.00000 1.14543 D3 0.66471 0.00000 0.00000 0.00000 0.00000 0.66471 D4 -2.10677 0.00000 0.00000 0.00000 0.00000 -2.10677 D5 0.35306 0.00000 0.00000 0.00000 0.00000 0.35306 D6 -2.67971 0.00000 0.00000 0.00000 0.00000 -2.67971 D7 -2.67189 0.00000 0.00000 0.00000 0.00000 -2.67189 D8 0.57853 0.00000 0.00000 0.00000 0.00000 0.57853 D9 0.19483 0.00000 0.00000 0.00000 0.00000 0.19482 D10 -2.99322 0.00000 0.00000 0.00000 0.00000 -2.99322 D11 -2.59726 0.00000 0.00000 0.00000 0.00000 -2.59726 D12 0.49788 0.00000 0.00000 0.00000 0.00000 0.49788 D13 1.04411 0.00000 0.00000 0.00000 0.00000 1.04411 D14 -2.19984 0.00000 0.00000 0.00000 0.00000 -2.19984 D15 -2.48830 0.00000 0.00000 0.00000 0.00000 -2.48830 D16 0.55093 0.00000 0.00000 0.00000 0.00000 0.55093 D17 2.49740 0.00000 0.00000 0.00000 0.00000 2.49741 D18 -0.66625 0.00000 0.00000 0.00000 0.00000 -0.66625 D19 -0.99972 0.00000 0.00000 0.00000 0.00000 -0.99972 D20 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 D21 3.11609 0.00000 0.00000 0.00000 0.00000 3.11609 D22 -0.04587 0.00000 0.00000 0.00000 0.00000 -0.04587 D23 2.98301 0.00000 0.00000 0.00000 0.00000 2.98301 D24 -0.20049 0.00000 0.00000 0.00000 0.00000 -0.20049 D25 2.93616 0.00000 0.00000 -0.00001 -0.00001 2.93615 D26 -1.27447 0.00000 0.00000 -0.00001 -0.00001 -1.27448 D27 0.84904 0.00000 0.00000 -0.00001 -0.00001 0.84902 D28 -1.32492 0.00000 0.00000 0.00000 0.00000 -1.32492 D29 0.79807 0.00000 0.00000 0.00000 0.00000 0.79807 D30 2.89187 0.00000 0.00000 0.00000 0.00000 2.89187 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.081389D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0755 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4231 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4854 -DE/DX = 0.0 ! ! R9 R(4,22) 1.0782 -DE/DX = 0.0 ! ! R10 R(7,9) 1.209 -DE/DX = 0.0 ! ! R11 R(7,11) 1.378 -DE/DX = 0.0 ! ! R12 R(8,10) 1.209 -DE/DX = 0.0 ! ! R13 R(8,12) 1.3804 -DE/DX = 0.0 ! ! R14 R(11,17) 1.4538 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4545 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0982 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R18 R(13,16) 1.094 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0947 -DE/DX = 0.0 ! ! R21 R(17,20) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.7675 -DE/DX = 0.0 ! ! A2 A(2,1,21) 125.9934 -DE/DX = 0.0 ! ! A3 A(4,1,21) 129.8796 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9929 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.077 -DE/DX = 0.0 ! ! A6 A(5,2,8) 113.8134 -DE/DX = 0.0 ! ! A7 A(4,3,6) 122.6089 -DE/DX = 0.0 ! ! A8 A(4,3,7) 121.1698 -DE/DX = 0.0 ! ! A9 A(6,3,7) 112.7985 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.2303 -DE/DX = 0.0 ! ! A11 A(1,4,22) 130.4453 -DE/DX = 0.0 ! ! A12 A(3,4,22) 126.0134 -DE/DX = 0.0 ! ! A13 A(3,7,9) 128.4335 -DE/DX = 0.0 ! ! A14 A(3,7,11) 109.6054 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.949 -DE/DX = 0.0 ! ! A16 A(2,8,10) 130.3066 -DE/DX = 0.0 ! ! A17 A(2,8,12) 107.3522 -DE/DX = 0.0 ! ! A18 A(10,8,12) 122.288 -DE/DX = 0.0 ! ! A19 A(7,11,17) 116.5891 -DE/DX = 0.0 ! ! A20 A(8,12,13) 116.3002 -DE/DX = 0.0 ! ! A21 A(12,13,14) 107.6282 -DE/DX = 0.0 ! ! A22 A(12,13,15) 110.5703 -DE/DX = 0.0 ! ! A23 A(12,13,16) 102.7687 -DE/DX = 0.0 ! ! A24 A(14,13,15) 111.2013 -DE/DX = 0.0 ! ! A25 A(14,13,16) 112.0299 -DE/DX = 0.0 ! ! A26 A(15,13,16) 112.2354 -DE/DX = 0.0 ! ! A27 A(11,17,18) 102.5882 -DE/DX = 0.0 ! ! A28 A(11,17,19) 108.6489 -DE/DX = 0.0 ! ! A29 A(11,17,20) 110.3175 -DE/DX = 0.0 ! ! A30 A(18,17,19) 112.0286 -DE/DX = 0.0 ! ! A31 A(18,17,20) 112.0967 -DE/DX = 0.0 ! ! A32 A(19,17,20) 110.8212 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -135.5776 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 65.6284 -DE/DX = 0.0 ! ! D3 D(21,1,2,5) 38.0849 -DE/DX = 0.0 ! ! D4 D(21,1,2,8) -120.709 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.229 -DE/DX = 0.0 ! ! D6 D(2,1,4,22) -153.5362 -DE/DX = 0.0 ! ! D7 D(21,1,4,3) -153.0878 -DE/DX = 0.0 ! ! D8 D(21,1,4,22) 33.1471 -DE/DX = 0.0 ! ! D9 D(1,2,8,10) 11.1627 -DE/DX = 0.0 ! ! D10 D(1,2,8,12) -171.4989 -DE/DX = 0.0 ! ! D11 D(5,2,8,10) -148.8118 -DE/DX = 0.0 ! ! D12 D(5,2,8,12) 28.5265 -DE/DX = 0.0 ! ! D13 D(6,3,4,1) 59.8232 -DE/DX = 0.0 ! ! D14 D(6,3,4,22) -126.0415 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) -142.5691 -DE/DX = 0.0 ! ! D16 D(7,3,4,22) 31.5662 -DE/DX = 0.0 ! ! D17 D(4,3,7,9) 143.0907 -DE/DX = 0.0 ! ! D18 D(4,3,7,11) -38.1734 -DE/DX = 0.0 ! ! D19 D(6,3,7,9) -57.28 -DE/DX = 0.0 ! ! D20 D(6,3,7,11) 121.4559 -DE/DX = 0.0 ! ! D21 D(3,7,11,17) 178.5387 -DE/DX = 0.0 ! ! D22 D(9,7,11,17) -2.6283 -DE/DX = 0.0 ! ! D23 D(2,8,12,13) 170.9137 -DE/DX = 0.0 ! ! D24 D(10,8,12,13) -11.4872 -DE/DX = 0.0 ! ! D25 D(7,11,17,18) 168.2295 -DE/DX = 0.0 ! ! D26 D(7,11,17,19) -73.0218 -DE/DX = 0.0 ! ! D27 D(7,11,17,20) 48.6462 -DE/DX = 0.0 ! ! D28 D(8,12,13,14) -75.9121 -DE/DX = 0.0 ! ! D29 D(8,12,13,15) 45.7263 -DE/DX = 0.0 ! ! D30 D(8,12,13,16) 165.6918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 unfrozen Optimisation PM6 to transition state jjr115||0,1|C,-0 .1781266441,2.6263067533,0.3091958439|C,-1.1371556231,1.7641695229,-0. 2956988568|C,0.7322903895,0.8378963779,-0.5986992417|C,0.969387153,1.8 503700871,0.372893572|H,-1.7898249135,2.1426649472,-1.0897303296|H,0.5 613081412,1.0636194036,-1.6568093983|C,1.172607694,-0.5626752138,-0.37 27811786|C,-1.6391470641,0.5292675611,0.3542808198|O,0.6123467176,-1.5 866833415,-0.6877658395|O,-1.5083201872,0.1343466276,1.4894027747|O,2. 3963790638,-0.5661552757,0.2606545488|O,-2.3943930307,-0.1500733857,-0 .5803486615|C,-2.8153077307,-1.4936544149,-0.2154299091|H,-1.944452401 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:55:45 2018.